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 2zrk_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NALRXXXXXX DATA SEQUENCE XXXXETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGIGAV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.592 nan 4.420 nan 0.000 0.280 6 P C -1.613 175.690 177.300 0.006 0.000 1.244 6 P CA 0.403 63.507 63.100 0.006 0.000 0.784 6 P CB 1.165 32.869 31.700 0.006 0.000 0.913 7 D N 1.018 121.422 120.400 0.007 0.000 2.421 7 D HA 0.167 4.807 4.640 -0.001 0.000 0.254 7 D C 0.935 177.240 176.300 0.008 0.000 1.238 7 D CA -0.576 53.428 54.000 0.007 0.000 0.919 7 D CB 0.850 41.654 40.800 0.006 0.000 1.152 7 D HN 0.104 nan 8.370 nan 0.000 0.552 8 R N 1.680 122.186 120.500 0.009 0.000 2.154 8 R HA -0.197 4.143 4.340 -0.001 0.000 0.236 8 R C 1.400 177.707 176.300 0.011 0.000 1.121 8 R CA 1.532 57.638 56.100 0.010 0.000 0.915 8 R CB -0.186 30.120 30.300 0.010 0.000 0.856 8 R HN 0.524 nan 8.270 nan 0.000 0.431 9 E N 0.353 120.559 120.200 0.011 0.000 2.065 9 E HA -0.273 4.077 4.350 -0.001 0.000 0.201 9 E C 2.364 178.971 176.600 0.011 0.000 1.016 9 E CA 2.311 58.718 56.400 0.012 0.000 0.818 9 E CB -0.456 29.250 29.700 0.011 0.000 0.749 9 E HN 0.493 nan 8.360 nan 0.000 0.453 10 K N 1.002 121.408 120.400 0.010 0.000 2.026 10 K HA 0.008 4.328 4.320 -0.001 0.000 0.208 10 K C 2.316 178.921 176.600 0.010 0.000 1.048 10 K CA 1.901 58.193 56.287 0.009 0.000 0.929 10 K CB -1.148 31.356 32.500 0.007 0.000 0.713 10 K HN 0.247 nan 8.250 nan 0.000 0.439 11 A N 0.408 123.234 122.820 0.010 0.000 1.978 11 A HA 0.023 4.343 4.320 -0.001 0.000 0.220 11 A C 2.392 179.984 177.584 0.014 0.000 1.170 11 A CA 1.780 53.824 52.037 0.011 0.000 0.636 11 A CB -0.394 18.612 19.000 0.011 0.000 0.810 11 A HN 0.528 nan 8.150 nan 0.000 0.448 12 L N -0.357 120.875 121.223 0.015 0.000 2.109 12 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 12 L C 2.217 179.099 176.870 0.019 0.000 1.086 12 L CA 1.968 56.819 54.840 0.019 0.000 0.760 12 L CB -0.522 41.548 42.059 0.019 0.000 0.910 12 L HN 0.337 nan 8.230 nan 0.000 0.437 13 E N 0.103 120.313 120.200 0.016 0.000 2.031 13 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 13 E C 2.245 178.853 176.600 0.014 0.000 0.994 13 E CA 1.747 58.156 56.400 0.016 0.000 0.800 13 E CB -0.792 28.916 29.700 0.013 0.000 0.752 13 E HN 0.506 nan 8.360 nan 0.000 0.447 14 L N 0.646 121.876 121.223 0.012 0.000 2.187 14 L HA -0.152 4.188 4.340 -0.001 0.000 0.213 14 L C 2.445 179.322 176.870 0.011 0.000 1.100 14 L CA 1.245 56.090 54.840 0.009 0.000 0.765 14 L CB -0.634 41.429 42.059 0.007 0.000 0.904 14 L HN 0.043 nan 8.230 nan 0.000 0.437 15 A N -0.018 122.813 122.820 0.017 0.000 1.843 15 A HA -0.099 4.221 4.320 -0.001 0.000 0.213 15 A C 2.338 179.941 177.584 0.032 0.000 1.202 15 A CA 1.125 53.177 52.037 0.025 0.000 0.607 15 A CB -0.427 18.590 19.000 0.029 0.000 0.847 15 A HN 0.248 nan 8.150 nan 0.000 0.445 16 M N -0.089 119.531 119.600 0.034 0.000 2.073 16 M HA -0.242 4.237 4.480 -0.001 0.000 0.258 16 M C 2.547 178.868 176.300 0.035 0.000 1.070 16 M CA 1.719 57.044 55.300 0.041 0.000 1.103 16 M CB -0.633 31.988 32.600 0.035 0.000 1.321 16 M HN 0.493 nan 8.290 nan 0.000 0.405 17 A N -0.078 122.754 122.820 0.020 0.000 1.896 17 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 17 A C 1.988 179.571 177.584 -0.002 0.000 1.206 17 A CA 2.450 54.492 52.037 0.009 0.000 0.647 17 A CB -1.020 17.983 19.000 0.004 0.000 0.828 17 A HN 0.545 nan 8.150 nan 0.000 0.455 18 Q N -0.153 119.643 119.800 -0.007 0.000 2.170 18 Q HA -0.089 4.250 4.340 -0.001 0.000 0.203 18 Q C 1.786 177.754 176.000 -0.054 0.000 0.976 18 Q CA 1.737 57.519 55.803 -0.036 0.000 0.858 18 Q CB -0.421 28.301 28.738 -0.026 0.000 0.907 18 Q HN 0.748 nan 8.270 nan 0.000 0.433 19 I N 0.210 120.793 120.570 0.022 0.000 2.179 19 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 19 I C 1.478 177.654 176.117 0.099 0.000 1.088 19 I CA 1.511 62.883 61.300 0.121 0.000 1.357 19 I CB -0.476 37.633 38.000 0.181 0.000 1.051 19 I HN 0.203 nan 8.210 nan 0.000 0.409 20 D N 0.803 121.240 120.400 0.062 0.000 2.144 20 D HA -0.172 4.468 4.640 -0.001 0.000 0.200 20 D C 2.142 178.436 176.300 -0.010 0.000 0.978 20 D CA 1.092 55.122 54.000 0.050 0.000 0.833 20 D CB -0.126 40.695 40.800 0.036 0.000 0.961 20 D HN 0.210 nan 8.370 nan 0.000 0.470 21 K N 0.171 120.539 120.400 -0.053 0.000 2.148 21 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 21 K C 1.526 178.032 176.600 -0.158 0.000 1.050 21 K CA 0.796 57.035 56.287 -0.079 0.000 0.942 21 K CB 0.228 32.686 32.500 -0.071 0.000 0.724 21 K HN -0.002 nan 8.250 nan 0.000 0.446 22 N N -0.451 118.067 118.700 -0.303 0.000 2.290 22 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 22 N C 0.813 175.909 175.510 -0.691 0.000 1.016 22 N CA 1.010 53.698 53.050 -0.603 0.000 0.871 22 N CB 0.164 38.040 38.487 -1.017 0.000 0.987 22 N HN 0.142 nan 8.380 nan 0.000 0.431 23 F N -0.200 119.751 119.950 0.003 0.000 2.682 23 F HA 0.422 4.949 4.527 0.000 0.000 0.308 23 F C 1.114 176.917 175.800 0.005 0.000 1.093 23 F CA -0.181 57.821 58.000 0.002 0.000 1.244 23 F CB 0.309 39.310 39.000 0.001 0.000 1.052 23 F HN -0.115 nan 8.300 nan 0.000 0.573 24 G N 1.286 110.150 108.800 0.107 0.000 2.784 24 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 24 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 24 G C -0.607 174.338 174.900 0.073 0.000 1.156 24 G CA -1.257 43.889 45.100 0.077 0.000 0.757 24 G HN 0.044 nan 8.290 nan 0.000 0.642 25 K N 0.520 120.947 120.400 0.046 0.000 2.484 25 K HA 0.364 4.683 4.320 -0.001 0.000 0.280 25 K C 1.535 178.158 176.600 0.039 0.000 1.013 25 K CA 1.799 58.109 56.287 0.038 0.000 1.029 25 K CB 0.491 33.006 32.500 0.025 0.000 0.902 25 K HN 2.165 nan 8.250 nan 0.000 0.481 26 G N 1.201 110.022 108.800 0.036 0.000 2.213 26 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.226 26 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.226 26 G C 0.937 175.855 174.900 0.029 0.000 0.992 26 G CA 0.441 45.555 45.100 0.024 0.000 0.632 26 G HN 0.645 nan 8.290 nan 0.000 0.511 27 S N -1.183 114.553 115.700 0.060 0.000 2.419 27 S HA 0.292 4.762 4.470 -0.001 0.000 0.235 27 S C 0.944 175.573 174.600 0.048 0.000 1.019 27 S CA 1.552 59.795 58.200 0.072 0.000 0.982 27 S CB 0.446 63.747 63.200 0.169 0.000 0.789 27 S HN 1.813 nan 8.310 nan 0.000 0.490 28 V N 2.302 122.246 119.914 0.050 0.000 2.752 28 V HA 0.691 4.811 4.120 -0.001 0.000 0.302 28 V C -1.567 174.546 176.094 0.032 0.000 1.133 28 V CA -1.030 61.294 62.300 0.040 0.000 0.919 28 V CB 1.835 33.692 31.823 0.057 0.000 1.026 28 V HN 0.626 nan 8.190 nan 0.000 0.429 29 M N 5.154 124.769 119.600 0.024 0.000 2.365 29 M HA 0.661 5.141 4.480 -0.001 0.000 0.288 29 M C -0.967 175.349 176.300 0.027 0.000 1.152 29 M CA -0.826 54.487 55.300 0.021 0.000 0.948 29 M CB 2.115 34.721 32.600 0.010 0.000 1.729 29 M HN 0.450 nan 8.290 nan 0.000 0.487 30 R N 1.720 122.237 120.500 0.029 0.000 2.623 30 R HA 0.220 4.560 4.340 -0.001 0.000 0.271 30 R C 0.753 177.076 176.300 0.038 0.000 1.043 30 R CA -0.083 56.038 56.100 0.035 0.000 1.083 30 R CB 0.697 31.015 30.300 0.030 0.000 0.974 30 R HN 0.761 nan 8.270 nan 0.000 0.436 31 L N 1.793 123.048 121.223 0.054 0.000 2.093 31 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 31 L C 2.197 179.098 176.870 0.052 0.000 1.085 31 L CA 1.629 56.508 54.840 0.065 0.000 0.755 31 L CB -0.426 41.696 42.059 0.106 0.000 0.904 31 L HN 0.907 nan 8.230 nan 0.000 0.435 32 G N -0.834 107.993 108.800 0.045 0.000 2.744 32 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.211 32 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.211 32 G C 0.568 175.486 174.900 0.031 0.000 1.143 32 G CA -0.223 44.899 45.100 0.037 0.000 0.788 32 G HN 0.224 nan 8.290 nan 0.000 0.534 33 E N 1.066 121.283 120.200 0.028 0.000 2.467 33 E HA 0.049 4.398 4.350 -0.001 0.000 0.264 33 E C -0.051 176.563 176.600 0.023 0.000 1.020 33 E CA 0.398 56.812 56.400 0.023 0.000 0.945 33 E CB 0.273 29.986 29.700 0.021 0.000 0.942 33 E HN 0.315 nan 8.360 nan 0.000 0.449 34 E N 2.870 123.083 120.200 0.021 0.000 2.141 34 E HA 0.213 4.562 4.350 -0.001 0.000 0.259 34 E C -0.848 175.763 176.600 0.019 0.000 0.883 34 E CA -0.716 55.697 56.400 0.022 0.000 0.744 34 E CB 1.457 31.172 29.700 0.024 0.000 1.150 34 E HN 0.244 nan 8.360 nan 0.000 0.420 35 V N 2.593 122.517 119.914 0.016 0.000 2.637 35 V HA 0.160 4.279 4.120 -0.001 0.000 0.296 35 V C 1.319 177.421 176.094 0.013 0.000 1.046 35 V CA 0.566 62.873 62.300 0.013 0.000 1.066 35 V CB 0.826 32.654 31.823 0.009 0.000 0.968 35 V HN 0.825 nan 8.190 nan 0.000 0.483 36 R N 2.782 123.289 120.500 0.012 0.000 2.613 36 R HA 0.391 4.730 4.340 -0.001 0.000 0.361 36 R C 0.347 176.653 176.300 0.009 0.000 1.072 36 R CA -0.330 55.777 56.100 0.012 0.000 1.089 36 R CB -0.116 30.191 30.300 0.012 0.000 1.343 36 R HN 0.721 nan 8.270 nan 0.000 0.571 37 Q N 2.281 122.086 119.800 0.009 0.000 2.456 37 Q HA 0.304 4.644 4.340 -0.001 0.000 0.234 37 Q C -2.333 173.671 176.000 0.006 0.000 1.061 37 Q CA -2.105 53.703 55.803 0.008 0.000 0.896 37 Q CB 2.036 30.779 28.738 0.009 0.000 1.233 37 Q HN 0.333 nan 8.270 nan 0.000 0.506 38 P HA 0.273 nan 4.420 nan 0.000 0.288 38 P C -0.439 176.863 177.300 0.003 0.000 1.363 38 P CA -0.094 63.008 63.100 0.003 0.000 0.837 38 P CB 0.406 32.107 31.700 0.002 0.000 0.981 39 I N 1.551 122.123 120.570 0.003 0.000 3.078 39 I HA 0.394 4.564 4.170 -0.001 0.000 0.318 39 I C 0.830 176.948 176.117 0.001 0.000 1.016 39 I CA -1.040 60.262 61.300 0.004 0.000 1.130 39 I CB 0.417 38.421 38.000 0.006 0.000 1.397 39 I HN 0.334 nan 8.210 nan 0.000 0.570 40 S N 0.975 116.676 115.700 0.002 0.000 2.499 40 S HA 0.637 5.107 4.470 -0.001 0.000 0.275 40 S C -0.180 174.419 174.600 -0.002 0.000 1.257 40 S CA 0.164 58.364 58.200 -0.001 0.000 1.050 40 S CB 0.337 63.537 63.200 0.000 0.000 0.937 40 S HN 1.688 nan 8.310 nan 0.000 0.490 41 V N 2.563 122.473 119.914 -0.006 0.000 3.158 41 V HA 0.703 4.823 4.120 -0.001 0.000 0.311 41 V C -0.911 175.175 176.094 -0.013 0.000 1.181 41 V CA -1.027 61.268 62.300 -0.008 0.000 1.054 41 V CB 1.831 33.647 31.823 -0.011 0.000 1.085 41 V HN 0.714 nan 8.190 nan 0.000 0.446 42 I N 1.614 122.175 120.570 -0.014 0.000 2.405 42 I HA 0.433 4.602 4.170 -0.001 0.000 0.280 42 I C -2.590 173.510 176.117 -0.029 0.000 1.027 42 I CA -1.958 59.331 61.300 -0.018 0.000 1.161 42 I CB 1.738 39.731 38.000 -0.011 0.000 1.300 42 I HN 0.437 nan 8.210 nan 0.000 0.463 43 P HA -0.101 nan 4.420 nan 0.000 0.259 43 P C 0.973 178.226 177.300 -0.079 0.000 1.163 43 P CA 0.557 63.618 63.100 -0.065 0.000 0.760 43 P CB 0.591 32.246 31.700 -0.074 0.000 0.762 44 T N 2.932 117.427 114.554 -0.097 0.000 3.098 44 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 44 T C 1.496 176.066 174.700 -0.216 0.000 1.145 44 T CA 1.382 63.412 62.100 -0.117 0.000 1.092 44 T CB -1.121 67.678 68.868 -0.116 0.000 0.908 44 T HN 0.720 nan 8.240 nan 0.000 0.526 45 G N 0.337 108.972 108.800 -0.274 0.000 2.179 45 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.260 45 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.260 45 G C 0.304 174.868 174.900 -0.561 0.000 0.977 45 G CA 0.499 45.300 45.100 -0.498 0.000 0.641 45 G HN 0.862 nan 8.290 nan 0.000 0.533 46 S N -0.028 115.414 115.700 -0.430 0.000 2.539 46 S HA 0.590 5.060 4.470 -0.001 0.000 0.235 46 S C 1.737 176.202 174.600 -0.224 0.000 1.326 46 S CA -0.059 57.877 58.200 -0.440 0.000 1.183 46 S CB 0.070 62.844 63.200 -0.709 0.000 1.073 46 S HN 0.386 nan 8.310 nan 0.000 0.480 47 I N 3.054 123.516 120.570 -0.180 0.000 2.091 47 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 47 I C 2.780 178.852 176.117 -0.075 0.000 1.046 47 I CA 2.016 63.243 61.300 -0.122 0.000 1.306 47 I CB -0.986 36.940 38.000 -0.123 0.000 1.018 47 I HN 0.751 nan 8.210 nan 0.000 0.404 48 S N 1.544 117.221 115.700 -0.040 0.000 2.359 48 S HA -0.257 4.213 4.470 -0.001 0.000 0.223 48 S C 2.001 176.623 174.600 0.037 0.000 1.039 48 S CA 1.583 59.793 58.200 0.018 0.000 1.042 48 S CB -1.092 62.160 63.200 0.087 0.000 0.915 48 S HN 0.388 nan 8.310 nan 0.000 0.439 49 L N 2.636 123.888 121.223 0.048 0.000 2.083 49 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 49 L C 1.761 178.633 176.870 0.004 0.000 1.083 49 L CA 1.989 56.860 54.840 0.052 0.000 0.752 49 L CB -1.216 40.873 42.059 0.050 0.000 0.899 49 L HN 0.169 nan 8.230 nan 0.000 0.433 50 D N -0.799 119.580 120.400 -0.035 0.000 2.123 50 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 50 D C 2.274 178.564 176.300 -0.016 0.000 0.992 50 D CA 1.705 55.682 54.000 -0.037 0.000 0.833 50 D CB -0.146 40.617 40.800 -0.062 0.000 0.954 50 D HN 0.315 nan 8.370 nan 0.000 0.455 51 V N 1.264 121.172 119.914 -0.009 0.000 2.453 51 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 51 V C 2.501 178.611 176.094 0.027 0.000 1.048 51 V CA 1.484 63.790 62.300 0.009 0.000 1.049 51 V CB -0.665 31.165 31.823 0.011 0.000 0.672 51 V HN 0.155 nan 8.190 nan 0.000 0.457 52 A N -0.160 122.680 122.820 0.033 0.000 1.969 52 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 52 A C 2.159 179.759 177.584 0.027 0.000 1.169 52 A CA 1.426 53.489 52.037 0.043 0.000 0.635 52 A CB -0.471 18.562 19.000 0.056 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 L N -1.588 119.644 121.223 0.015 0.000 2.291 53 L HA 0.062 4.402 4.340 -0.001 0.000 0.214 53 L C 2.052 178.923 176.870 0.001 0.000 1.120 53 L CA 0.787 55.629 54.840 0.004 0.000 0.799 53 L CB -0.306 41.753 42.059 -0.001 0.000 0.925 53 L HN 0.591 nan 8.230 nan 0.000 0.446 54 G N 0.785 109.589 108.800 0.008 0.000 2.225 54 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 54 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 54 G C 0.828 175.731 174.900 0.006 0.000 0.988 54 G CA 0.499 45.605 45.100 0.010 0.000 0.625 54 G HN 0.525 nan 8.290 nan 0.000 0.527 55 I N -3.396 117.174 120.570 -0.000 0.000 4.102 55 I HA 0.577 4.746 4.170 -0.001 0.000 0.325 55 I C 1.293 177.404 176.117 -0.009 0.000 1.471 55 I CA 0.413 61.712 61.300 -0.002 0.000 1.133 55 I CB 0.506 38.505 38.000 -0.002 0.000 1.184 55 I HN 1.225 nan 8.210 nan 0.000 0.451 56 G N 1.384 110.177 108.800 -0.013 0.000 2.246 56 G HA2 0.086 4.045 3.960 -0.001 0.000 0.273 56 G HA3 0.086 4.045 3.960 -0.001 0.000 0.273 56 G C 0.383 175.264 174.900 -0.032 0.000 1.055 56 G CA 0.173 45.258 45.100 -0.025 0.000 0.851 56 G HN 1.475 nan 8.290 nan 0.000 0.500 57 G N -1.864 106.920 108.800 -0.026 0.000 2.368 57 G HA2 0.448 4.407 3.960 -0.001 0.000 0.302 57 G HA3 0.448 4.407 3.960 -0.001 0.000 0.302 57 G C -0.587 174.304 174.900 -0.015 0.000 1.329 57 G CA -0.587 44.496 45.100 -0.028 0.000 0.935 57 G HN 0.937 nan 8.290 nan 0.000 0.590 58 L N 2.387 123.603 121.223 -0.012 0.000 2.367 58 L HA 0.361 4.701 4.340 -0.001 0.000 0.275 58 L C -1.458 175.414 176.870 0.003 0.000 1.129 58 L CA -1.577 53.264 54.840 0.000 0.000 0.839 58 L CB 1.174 43.236 42.059 0.005 0.000 1.133 58 L HN 0.368 nan 8.230 nan 0.000 0.453 59 P HA 0.046 nan 4.420 nan 0.000 0.268 59 P C -0.863 176.445 177.300 0.014 0.000 1.205 59 P CA -0.119 62.988 63.100 0.011 0.000 0.771 59 P CB 0.634 32.344 31.700 0.015 0.000 0.858 60 R N 1.302 121.809 120.500 0.012 0.000 2.357 60 R HA 0.437 4.776 4.340 -0.001 0.000 0.296 60 R C 1.149 177.461 176.300 0.019 0.000 1.052 60 R CA 0.342 56.449 56.100 0.012 0.000 0.988 60 R CB 0.365 30.669 30.300 0.007 0.000 1.025 60 R HN 0.866 nan 8.270 nan 0.000 0.469 61 G N 1.999 110.812 108.800 0.022 0.000 2.132 61 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.228 61 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.228 61 G C -0.108 174.819 174.900 0.045 0.000 1.000 61 G CA -0.295 44.823 45.100 0.030 0.000 0.693 61 G HN 0.417 nan 8.290 nan 0.000 0.515 62 R N -0.998 119.533 120.500 0.051 0.000 2.888 62 R HA 0.705 5.045 4.340 -0.001 0.000 0.266 62 R C -0.283 176.077 176.300 0.100 0.000 1.020 62 R CA -0.847 55.297 56.100 0.074 0.000 0.963 62 R CB 1.537 31.875 30.300 0.063 0.000 1.197 62 R HN 0.171 nan 8.270 nan 0.000 0.481 63 V N 2.865 122.864 119.914 0.141 0.000 2.432 63 V HA 0.330 4.449 4.120 -0.001 0.000 0.275 63 V C -0.089 176.114 176.094 0.182 0.000 1.043 63 V CA -0.403 62.027 62.300 0.216 0.000 0.925 63 V CB 1.143 33.111 31.823 0.242 0.000 0.985 63 V HN 0.432 nan 8.190 nan 0.000 0.466 64 I N 4.288 124.980 120.570 0.203 0.000 2.509 64 I HA 0.462 4.632 4.170 -0.001 0.000 0.293 64 I C -0.097 176.144 176.117 0.206 0.000 1.020 64 I CA -0.352 61.037 61.300 0.149 0.000 1.088 64 I CB 1.954 40.008 38.000 0.090 0.000 1.267 64 I HN 0.652 nan 8.210 nan 0.000 0.430 65 E N 6.363 126.661 120.200 0.164 0.000 2.187 65 E HA 0.570 4.919 4.350 -0.001 0.000 0.268 65 E C -1.406 175.272 176.600 0.130 0.000 0.896 65 E CA -0.479 56.036 56.400 0.191 0.000 0.766 65 E CB 1.356 31.171 29.700 0.192 0.000 1.142 65 E HN 0.526 nan 8.360 nan 0.000 0.408 66 I N 6.587 127.231 120.570 0.124 0.000 2.502 66 I HA 0.208 4.378 4.170 -0.001 0.000 0.276 66 I C -0.713 175.453 176.117 0.082 0.000 1.057 66 I CA -0.858 60.466 61.300 0.040 0.000 1.163 66 I CB -0.014 38.017 38.000 0.051 0.000 1.288 66 I HN 0.487 nan 8.210 nan 0.000 0.479 67 Y N 4.132 124.466 120.300 0.057 0.000 2.480 67 Y HA 0.967 5.518 4.550 0.002 0.000 0.323 67 Y C 0.406 176.331 175.900 0.041 0.000 1.267 67 Y CA -1.067 57.060 58.100 0.044 0.000 1.336 67 Y CB 1.162 39.639 38.460 0.029 0.000 1.361 67 Y HN 0.560 nan 8.280 nan 0.000 0.518 68 G N 0.016 109.010 108.800 0.324 0.000 2.347 68 G HA2 0.275 4.235 3.960 -0.001 0.000 0.321 68 G HA3 0.275 4.235 3.960 -0.001 0.000 0.321 68 G C -3.507 171.468 174.900 0.124 0.000 1.412 68 G CA -1.394 43.825 45.100 0.198 0.000 0.990 68 G HN 0.561 nan 8.290 nan 0.000 0.637 69 P HA 0.458 nan 4.420 nan 0.000 0.269 69 P C 0.521 177.849 177.300 0.046 0.000 1.215 69 P CA 0.674 63.809 63.100 0.057 0.000 0.780 69 P CB 0.278 32.003 31.700 0.042 0.000 0.898 70 E N 0.784 121.005 120.200 0.036 0.000 2.413 70 E HA 0.234 4.584 4.350 -0.001 0.000 0.263 70 E C 0.895 177.508 176.600 0.022 0.000 1.015 70 E CA 0.506 56.924 56.400 0.030 0.000 0.916 70 E CB -0.827 28.886 29.700 0.021 0.000 0.947 70 E HN 0.521 nan 8.360 nan 0.000 0.440 71 S N -0.429 115.283 115.700 0.021 0.000 2.524 71 S HA -0.293 4.177 4.470 -0.001 0.000 0.254 71 S C 1.751 176.365 174.600 0.023 0.000 1.258 71 S CA 1.826 60.033 58.200 0.012 0.000 1.448 71 S CB -2.284 60.916 63.200 -0.000 0.000 1.806 71 S HN 1.912 nan 8.310 nan 0.000 0.630 72 S N 1.392 117.108 115.700 0.027 0.000 2.528 72 S HA 0.255 4.725 4.470 -0.001 0.000 0.244 72 S C 1.827 176.452 174.600 0.043 0.000 0.982 72 S CA 1.549 59.761 58.200 0.021 0.000 0.953 72 S CB -0.543 62.667 63.200 0.016 0.000 0.754 72 S HN 2.239 nan 8.310 nan 0.000 0.529 73 G N 0.785 109.634 108.800 0.081 0.000 2.179 73 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 73 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 73 G C 0.763 175.766 174.900 0.171 0.000 0.990 73 G CA 0.263 45.454 45.100 0.153 0.000 0.646 73 G HN 0.514 nan 8.290 nan 0.000 0.517 74 K N 0.025 120.498 120.400 0.122 0.000 2.000 74 K HA -0.121 4.198 4.320 -0.001 0.000 0.218 74 K C 2.578 179.256 176.600 0.129 0.000 1.053 74 K CA 2.221 58.576 56.287 0.114 0.000 0.946 74 K CB -0.543 32.011 32.500 0.089 0.000 0.723 74 K HN 0.321 nan 8.250 nan 0.000 0.446 75 T N 0.661 115.294 114.554 0.132 0.000 2.759 75 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 75 T C 1.905 176.701 174.700 0.159 0.000 1.042 75 T CA 1.867 64.060 62.100 0.154 0.000 1.140 75 T CB -0.423 68.537 68.868 0.153 0.000 0.864 75 T HN 0.324 nan 8.240 nan 0.000 0.455 76 T N 1.649 116.312 114.554 0.181 0.000 2.746 76 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 76 T C 2.158 176.931 174.700 0.123 0.000 1.039 76 T CA 0.982 63.183 62.100 0.168 0.000 1.142 76 T CB -0.488 68.528 68.868 0.246 0.000 0.866 76 T HN 0.167 nan 8.240 nan 0.000 0.444 77 V N 1.723 121.734 119.914 0.161 0.000 2.261 77 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 77 V C 2.899 179.054 176.094 0.102 0.000 1.047 77 V CA 1.755 64.131 62.300 0.126 0.000 1.015 77 V CB -1.341 30.547 31.823 0.107 0.000 0.642 77 V HN 0.529 nan 8.190 nan 0.000 0.446 78 A N 0.002 122.881 122.820 0.098 0.000 1.884 78 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 78 A C 2.218 179.851 177.584 0.082 0.000 1.197 78 A CA 2.440 54.531 52.037 0.091 0.000 0.637 78 A CB -0.785 18.288 19.000 0.121 0.000 0.827 78 A HN 0.519 nan 8.150 nan 0.000 0.450 79 L N -2.070 119.189 121.223 0.060 0.000 2.046 79 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 79 L C 2.568 179.408 176.870 -0.051 0.000 1.077 79 L CA 1.847 56.674 54.840 -0.021 0.000 0.747 79 L CB -0.762 41.232 42.059 -0.108 0.000 0.896 79 L HN 0.544 nan 8.230 nan 0.000 0.432 80 H N -0.740 118.295 119.070 -0.058 0.000 2.387 80 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 80 H C 2.300 177.585 175.328 -0.071 0.000 1.090 80 H CA 1.058 57.052 56.048 -0.089 0.000 1.332 80 H CB 0.137 29.829 29.762 -0.116 0.000 1.386 80 H HN 0.387 nan 8.280 nan 0.000 0.516 81 A N 0.153 123.024 122.820 0.085 0.000 1.877 81 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 81 A C 2.577 180.174 177.584 0.021 0.000 1.186 81 A CA 1.540 53.596 52.037 0.031 0.000 0.620 81 A CB -0.859 18.155 19.000 0.024 0.000 0.822 81 A HN 0.235 nan 8.150 nan 0.000 0.443 82 V N 0.083 120.013 119.914 0.025 0.000 2.282 82 V HA -0.334 3.785 4.120 -0.001 0.000 0.249 82 V C 3.062 179.155 176.094 -0.002 0.000 1.057 82 V CA 2.215 64.525 62.300 0.016 0.000 1.032 82 V CB -1.371 30.467 31.823 0.026 0.000 0.645 82 V HN 0.641 nan 8.190 nan 0.000 0.447 83 A N 0.392 123.206 122.820 -0.009 0.000 1.877 83 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 83 A C 2.074 179.652 177.584 -0.010 0.000 1.186 83 A CA 2.036 54.063 52.037 -0.017 0.000 0.620 83 A CB -0.730 18.260 19.000 -0.018 0.000 0.822 83 A HN 0.623 nan 8.150 nan 0.000 0.443 84 N N 0.455 119.153 118.700 -0.002 0.000 2.205 84 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 84 N C 1.833 177.333 175.510 -0.015 0.000 1.015 84 N CA 1.507 54.548 53.050 -0.015 0.000 0.862 84 N CB -0.441 38.032 38.487 -0.024 0.000 0.986 84 N HN 0.516 nan 8.380 nan 0.000 0.429 85 A N 1.271 124.085 122.820 -0.010 0.000 1.929 85 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 85 A C 2.194 179.771 177.584 -0.011 0.000 1.176 85 A CA 0.888 52.919 52.037 -0.010 0.000 0.628 85 A CB -0.341 18.656 19.000 -0.005 0.000 0.816 85 A HN 0.293 nan 8.150 nan 0.000 0.444 86 Q N -0.449 119.343 119.800 -0.012 0.000 2.046 86 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 86 Q C 2.448 178.438 176.000 -0.017 0.000 0.975 86 Q CA 1.250 57.045 55.803 -0.014 0.000 0.836 86 Q CB -0.422 28.305 28.738 -0.018 0.000 0.896 86 Q HN 0.649 nan 8.270 nan 0.000 0.428 87 A N 1.538 124.346 122.820 -0.019 0.000 1.917 87 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 87 A C 2.046 179.619 177.584 -0.019 0.000 1.182 87 A CA 1.662 53.687 52.037 -0.021 0.000 0.633 87 A CB -0.679 18.307 19.000 -0.023 0.000 0.819 87 A HN 0.372 nan 8.150 nan 0.000 0.448 88 A N -1.019 121.791 122.820 -0.017 0.000 2.416 88 A HA 0.437 4.757 4.320 -0.001 0.000 0.252 88 A C 1.532 179.109 177.584 -0.013 0.000 1.353 88 A CA 0.875 52.903 52.037 -0.016 0.000 0.996 88 A CB -1.623 17.368 19.000 -0.015 0.000 0.961 88 A HN 1.964 nan 8.150 nan 0.000 0.523 89 G N -1.152 107.640 108.800 -0.013 0.000 2.283 89 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.280 89 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.280 89 G C 0.578 175.472 174.900 -0.009 0.000 1.029 89 G CA 0.398 45.492 45.100 -0.011 0.000 0.840 89 G HN 1.415 nan 8.290 nan 0.000 0.505 90 G N -0.964 107.830 108.800 -0.009 0.000 2.412 90 G HA2 0.655 4.615 3.960 -0.001 0.000 0.318 90 G HA3 0.655 4.615 3.960 -0.001 0.000 0.318 90 G C 0.006 174.902 174.900 -0.006 0.000 1.146 90 G CA -1.067 44.029 45.100 -0.007 0.000 0.882 90 G HN 0.568 nan 8.290 nan 0.000 0.501 91 I N 1.304 121.872 120.570 -0.004 0.000 2.331 91 I HA 0.491 4.661 4.170 -0.001 0.000 0.292 91 I C 0.542 176.659 176.117 0.001 0.000 0.998 91 I CA -0.497 60.802 61.300 -0.002 0.000 1.267 91 I CB 1.673 39.672 38.000 -0.002 0.000 1.386 91 I HN 0.496 nan 8.210 nan 0.000 0.476 92 A N 5.205 128.029 122.820 0.007 0.000 2.355 92 A HA 0.931 5.250 4.320 -0.001 0.000 0.324 92 A C -0.603 177.001 177.584 0.033 0.000 1.117 92 A CA -0.524 51.523 52.037 0.017 0.000 0.785 92 A CB 1.535 20.549 19.000 0.024 0.000 1.254 92 A HN 0.795 nan 8.150 nan 0.000 0.453 93 A N 0.695 123.537 122.820 0.038 0.000 2.374 93 A HA 0.807 5.127 4.320 -0.001 0.000 0.317 93 A C -1.389 176.261 177.584 0.110 0.000 1.094 93 A CA -0.400 51.670 52.037 0.056 0.000 0.765 93 A CB 0.961 19.967 19.000 0.010 0.000 1.268 93 A HN 1.385 nan 8.150 nan 0.000 0.438 94 F N 3.004 122.932 119.950 -0.036 0.000 2.577 94 F HA 0.485 5.011 4.527 -0.001 0.000 0.344 94 F C -0.877 174.908 175.800 -0.026 0.000 1.145 94 F CA -0.799 57.179 58.000 -0.036 0.000 0.996 94 F CB 1.148 40.135 39.000 -0.020 0.000 1.248 94 F HN 0.353 nan 8.300 nan 0.000 0.447 95 I N 4.690 125.071 120.570 -0.316 0.000 2.278 95 I HA 0.092 4.262 4.170 -0.001 0.000 0.296 95 I C -0.163 175.796 176.117 -0.262 0.000 1.121 95 I CA -0.135 61.049 61.300 -0.194 0.000 1.267 95 I CB 0.057 37.942 38.000 -0.191 0.000 1.447 95 I HN 0.515 nan 8.210 nan 0.000 0.509 96 D N 5.465 125.879 120.400 0.023 0.000 2.280 96 D HA 0.530 5.170 4.640 -0.001 0.000 0.243 96 D C 0.370 176.721 176.300 0.084 0.000 1.129 96 D CA -0.233 53.851 54.000 0.140 0.000 0.848 96 D CB 1.371 42.434 40.800 0.438 0.000 1.107 96 D HN 0.579 nan 8.370 nan 0.000 0.471 97 A N 3.955 126.749 122.820 -0.043 0.000 2.624 97 A HA 0.191 4.510 4.320 -0.001 0.000 0.287 97 A C 0.883 178.254 177.584 -0.355 0.000 1.087 97 A CA -0.352 51.593 52.037 -0.152 0.000 0.964 97 A CB 0.323 19.276 19.000 -0.078 0.000 1.231 97 A HN 0.514 nan 8.150 nan 0.000 0.551 98 E N -0.466 119.531 120.200 -0.337 0.000 2.441 98 E HA 0.091 4.440 4.350 -0.001 0.000 0.212 98 E C -0.518 175.926 176.600 -0.261 0.000 0.840 98 E CA 0.194 56.426 56.400 -0.280 0.000 1.143 98 E CB 0.118 29.786 29.700 -0.054 0.000 1.153 98 E HN 0.576 nan 8.360 nan 0.000 0.539 99 H N -0.720 118.402 119.070 0.088 0.000 2.826 99 H HA -0.163 4.393 4.556 0.000 0.000 0.306 99 H C 0.679 176.038 175.328 0.053 0.000 1.235 99 H CA 0.804 56.893 56.048 0.068 0.000 1.150 99 H CB -2.304 27.484 29.762 0.044 0.000 1.409 99 H HN 0.278 nan 8.280 nan 0.000 0.420 100 A N -0.281 122.627 122.820 0.146 0.000 2.127 100 A HA 0.229 4.548 4.320 -0.001 0.000 0.204 100 A C 1.200 178.816 177.584 0.054 0.000 1.243 100 A CA 0.101 52.190 52.037 0.086 0.000 0.887 100 A CB 0.586 19.626 19.000 0.068 0.000 0.933 100 A HN 0.192 nan 8.150 nan 0.000 0.479 101 L N 1.645 122.902 121.223 0.056 0.000 2.653 101 L HA 0.061 4.400 4.340 -0.001 0.000 0.288 101 L C -0.479 176.362 176.870 -0.049 0.000 1.243 101 L CA 0.573 55.381 54.840 -0.054 0.000 0.906 101 L CB 0.033 41.936 42.059 -0.260 0.000 1.154 101 L HN 0.278 nan 8.230 nan 0.000 0.498 102 D N 7.437 127.819 120.400 -0.031 0.000 2.472 102 D HA 0.293 4.933 4.640 -0.001 0.000 0.234 102 D C -1.763 174.538 176.300 0.001 0.000 1.088 102 D CA -2.144 51.854 54.000 -0.004 0.000 0.882 102 D CB 1.330 42.139 40.800 0.015 0.000 1.037 102 D HN 0.407 nan 8.370 nan 0.000 0.520 103 P HA -0.171 nan 4.420 nan 0.000 0.217 103 P C 0.987 178.264 177.300 -0.037 0.000 1.148 103 P CA 0.827 63.886 63.100 -0.069 0.000 0.828 103 P CB 0.646 32.302 31.700 -0.073 0.000 0.783 104 E N -0.912 119.286 120.200 -0.004 0.000 2.153 104 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 104 E C 2.027 178.649 176.600 0.037 0.000 0.988 104 E CA 0.954 57.359 56.400 0.008 0.000 0.811 104 E CB -0.838 28.872 29.700 0.016 0.000 0.746 104 E HN 0.407 nan 8.360 nan 0.000 0.466 105 Y N 0.824 121.081 120.300 -0.072 0.000 2.337 105 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 105 Y C 2.135 177.973 175.900 -0.103 0.000 1.123 105 Y CA 1.057 59.111 58.100 -0.077 0.000 1.201 105 Y CB -0.305 38.112 38.460 -0.071 0.000 1.011 105 Y HN -0.022 nan 8.280 nan 0.000 0.545 106 A N 0.553 123.296 122.820 -0.128 0.000 1.972 106 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 106 A C 2.228 179.673 177.584 -0.232 0.000 1.169 106 A CA 1.779 53.675 52.037 -0.236 0.000 0.635 106 A CB -0.498 18.405 19.000 -0.161 0.000 0.810 106 A HN 0.488 nan 8.150 nan 0.000 0.446 107 K N -0.373 119.932 120.400 -0.158 0.000 2.097 107 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 107 K C 2.045 178.555 176.600 -0.149 0.000 1.050 107 K CA 1.334 57.546 56.287 -0.126 0.000 0.938 107 K CB -0.127 32.325 32.500 -0.080 0.000 0.718 107 K HN 0.405 nan 8.250 nan 0.000 0.442 108 K N 0.902 121.190 120.400 -0.186 0.000 2.057 108 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 108 K C 1.901 178.357 176.600 -0.240 0.000 1.049 108 K CA 1.070 57.246 56.287 -0.186 0.000 0.931 108 K CB -0.064 32.331 32.500 -0.176 0.000 0.714 108 K HN 0.101 nan 8.250 nan 0.000 0.440 109 L N -0.660 120.322 121.223 -0.402 0.000 2.456 109 L HA -0.027 4.313 4.340 -0.001 0.000 0.224 109 L C 1.247 177.998 176.870 -0.199 0.000 1.148 109 L CA 0.857 55.441 54.840 -0.426 0.000 0.825 109 L CB -0.280 41.321 42.059 -0.763 0.000 0.937 109 L HN 0.525 nan 8.230 nan 0.000 0.450 110 G N -0.422 108.280 108.800 -0.164 0.000 2.154 110 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.186 110 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.186 110 G C 0.100 174.948 174.900 -0.086 0.000 1.000 110 G CA -0.179 44.865 45.100 -0.094 0.000 0.664 110 G HN 0.056 nan 8.290 nan 0.000 0.513 111 V N 1.001 120.846 119.914 -0.114 0.000 2.649 111 V HA 0.459 4.579 4.120 -0.001 0.000 0.292 111 V C 0.561 176.609 176.094 -0.076 0.000 1.055 111 V CA 0.224 62.469 62.300 -0.091 0.000 1.023 111 V CB 1.737 33.493 31.823 -0.112 0.000 0.992 111 V HN 0.386 nan 8.190 nan 0.000 0.480 112 D N 2.801 123.168 120.400 -0.056 0.000 2.494 112 D HA 0.135 4.774 4.640 -0.001 0.000 0.217 112 D C 1.435 177.706 176.300 -0.048 0.000 1.153 112 D CA 0.218 54.190 54.000 -0.047 0.000 0.954 112 D CB 1.042 41.821 40.800 -0.035 0.000 1.034 112 D HN 0.728 nan 8.370 nan 0.000 0.518 113 T N 0.393 114.913 114.554 -0.058 0.000 2.720 113 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 113 T C 1.305 175.979 174.700 -0.044 0.000 1.037 113 T CA 1.021 63.084 62.100 -0.061 0.000 1.144 113 T CB -0.166 68.660 68.868 -0.069 0.000 0.864 113 T HN 0.228 nan 8.240 nan 0.000 0.444 114 D N 1.537 121.916 120.400 -0.036 0.000 2.182 114 D HA -0.036 4.603 4.640 -0.001 0.000 0.201 114 D C 1.999 178.287 176.300 -0.021 0.000 0.986 114 D CA 1.242 55.227 54.000 -0.027 0.000 0.847 114 D CB -0.318 40.468 40.800 -0.024 0.000 0.942 114 D HN 0.459 nan 8.370 nan 0.000 0.467 115 S N -0.133 115.555 115.700 -0.021 0.000 2.556 115 S HA 0.096 4.566 4.470 -0.001 0.000 0.216 115 S C 0.601 175.195 174.600 -0.010 0.000 0.970 115 S CA -0.465 57.726 58.200 -0.014 0.000 0.912 115 S CB 0.390 63.581 63.200 -0.014 0.000 0.790 115 S HN 0.113 nan 8.310 nan 0.000 0.504 116 L N 2.859 124.074 121.223 -0.014 0.000 2.278 116 L HA 0.399 4.738 4.340 -0.001 0.000 0.287 116 L C -0.729 176.149 176.870 0.012 0.000 1.072 116 L CA -0.437 54.401 54.840 -0.003 0.000 0.819 116 L CB 0.243 42.289 42.059 -0.023 0.000 1.176 116 L HN -0.014 nan 8.230 nan 0.000 0.435 117 L N 6.016 127.256 121.223 0.029 0.000 2.410 117 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 117 L C -0.256 176.660 176.870 0.076 0.000 1.152 117 L CA 0.563 55.426 54.840 0.039 0.000 0.855 117 L CB 1.190 43.268 42.059 0.031 0.000 1.129 117 L HN 0.380 nan 8.230 nan 0.000 0.463 118 V N 2.365 122.322 119.914 0.072 0.000 2.709 118 V HA 0.677 4.796 4.120 -0.001 0.000 0.308 118 V C -0.333 175.817 176.094 0.093 0.000 1.062 118 V CA -0.552 61.819 62.300 0.118 0.000 0.901 118 V CB 2.038 33.916 31.823 0.092 0.000 1.003 118 V HN 0.762 nan 8.190 nan 0.000 0.425 119 S N 3.244 119.011 115.700 0.112 0.000 2.548 119 S HA 0.656 5.126 4.470 -0.001 0.000 0.286 119 S C -1.161 173.502 174.600 0.105 0.000 1.098 119 S CA -0.564 57.682 58.200 0.078 0.000 0.930 119 S CB 1.982 65.210 63.200 0.046 0.000 1.070 119 S HN 0.760 nan 8.310 nan 0.000 0.480 120 Q N 2.820 122.678 119.800 0.096 0.000 3.090 120 Q HA 0.317 4.657 4.340 -0.001 0.000 0.241 120 Q C -2.617 173.447 176.000 0.108 0.000 0.958 120 Q CA -1.609 54.281 55.803 0.146 0.000 0.715 120 Q CB 1.328 30.162 28.738 0.160 0.000 1.298 120 Q HN 0.444 nan 8.270 nan 0.000 0.468 121 P HA -0.079 nan 4.420 nan 0.000 0.267 121 P C 0.071 177.408 177.300 0.060 0.000 1.201 121 P CA 0.100 63.232 63.100 0.053 0.000 0.775 121 P CB 0.888 32.608 31.700 0.034 0.000 0.854 122 D N -0.735 119.691 120.400 0.043 0.000 2.162 122 D HA -0.021 4.618 4.640 -0.001 0.000 0.205 122 D C 0.951 177.273 176.300 0.036 0.000 0.964 122 D CA 1.435 55.460 54.000 0.042 0.000 0.847 122 D CB 0.010 40.828 40.800 0.030 0.000 0.988 122 D HN 0.529 nan 8.370 nan 0.000 0.480 123 T N -4.268 110.302 114.554 0.027 0.000 2.864 123 T HA 0.542 4.891 4.350 -0.001 0.000 0.289 123 T C 1.313 176.023 174.700 0.017 0.000 1.082 123 T CA -0.359 61.753 62.100 0.020 0.000 1.009 123 T CB 1.572 70.450 68.868 0.016 0.000 1.234 123 T HN -0.082 nan 8.240 nan 0.000 0.526 124 G N 0.006 108.814 108.800 0.013 0.000 2.408 124 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.217 124 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.217 124 G C 1.070 175.979 174.900 0.014 0.000 1.150 124 G CA 0.775 45.883 45.100 0.013 0.000 0.776 124 G HN 0.789 nan 8.290 nan 0.000 0.542 125 E N 0.028 120.234 120.200 0.010 0.000 2.058 125 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 125 E C 2.412 179.019 176.600 0.011 0.000 0.997 125 E CA 1.305 57.710 56.400 0.008 0.000 0.801 125 E CB -0.264 29.440 29.700 0.006 0.000 0.746 125 E HN 0.624 nan 8.360 nan 0.000 0.450 126 Q N 0.166 119.974 119.800 0.013 0.000 2.020 126 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 126 Q C 2.146 178.154 176.000 0.014 0.000 0.982 126 Q CA 1.677 57.488 55.803 0.014 0.000 0.838 126 Q CB -0.251 28.497 28.738 0.017 0.000 0.899 126 Q HN 0.288 nan 8.270 nan 0.000 0.423 127 A N 1.099 123.928 122.820 0.016 0.000 1.859 127 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 127 A C 2.103 179.695 177.584 0.013 0.000 1.209 127 A CA 1.987 54.031 52.037 0.012 0.000 0.639 127 A CB -1.225 17.783 19.000 0.013 0.000 0.835 127 A HN 0.503 nan 8.150 nan 0.000 0.450 128 L N -1.363 119.877 121.223 0.029 0.000 2.042 128 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 128 L C 2.693 179.578 176.870 0.024 0.000 1.076 128 L CA 1.952 56.819 54.840 0.045 0.000 0.749 128 L CB -0.645 41.443 42.059 0.049 0.000 0.893 128 L HN 0.583 nan 8.230 nan 0.000 0.432 129 E N 0.664 120.872 120.200 0.014 0.000 2.038 129 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 129 E C 2.273 178.876 176.600 0.006 0.000 1.000 129 E CA 1.347 57.752 56.400 0.008 0.000 0.803 129 E CB -0.031 29.673 29.700 0.007 0.000 0.750 129 E HN 0.376 nan 8.360 nan 0.000 0.448 130 I N 0.623 121.196 120.570 0.005 0.000 2.127 130 I HA -0.323 3.847 4.170 -0.001 0.000 0.241 130 I C 2.519 178.632 176.117 -0.006 0.000 1.075 130 I CA 1.150 62.451 61.300 0.002 0.000 1.334 130 I CB -0.444 37.558 38.000 0.004 0.000 1.040 130 I HN 0.203 nan 8.210 nan 0.000 0.405 131 A N 0.236 123.047 122.820 -0.014 0.000 1.940 131 A HA -0.337 3.982 4.320 -0.001 0.000 0.219 131 A C 1.959 179.532 177.584 -0.019 0.000 1.176 131 A CA 2.507 54.525 52.037 -0.033 0.000 0.631 131 A CB -0.870 18.094 19.000 -0.059 0.000 0.814 131 A HN 0.541 nan 8.150 nan 0.000 0.446 132 D N -1.084 119.315 120.400 -0.002 0.000 2.117 132 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 132 D C 2.014 178.314 176.300 0.000 0.000 0.982 132 D CA 1.542 55.544 54.000 0.003 0.000 0.828 132 D CB -0.153 40.652 40.800 0.008 0.000 0.967 132 D HN 0.462 nan 8.370 nan 0.000 0.464 133 M N -0.229 119.371 119.600 0.000 0.000 2.159 133 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 133 M C 2.040 178.339 176.300 -0.001 0.000 1.063 133 M CA 0.936 56.236 55.300 0.001 0.000 1.110 133 M CB -0.122 32.479 32.600 0.002 0.000 1.374 133 M HN 0.174 nan 8.290 nan 0.000 0.411 134 L N -0.804 120.416 121.223 -0.005 0.000 1.961 134 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 134 L C 2.494 179.360 176.870 -0.007 0.000 1.072 134 L CA 1.169 56.005 54.840 -0.007 0.000 0.749 134 L CB -0.960 41.091 42.059 -0.013 0.000 0.889 134 L HN 0.097 nan 8.230 nan 0.000 0.432 135 V N 0.766 120.673 119.914 -0.011 0.000 2.236 135 V HA -0.355 3.764 4.120 -0.001 0.000 0.255 135 V C 2.160 178.254 176.094 -0.001 0.000 1.068 135 V CA 2.494 64.790 62.300 -0.008 0.000 1.044 135 V CB -0.994 30.826 31.823 -0.005 0.000 0.653 135 V HN 0.607 nan 8.190 nan 0.000 0.448 136 R N 1.276 121.777 120.500 0.002 0.000 2.386 136 R HA 0.045 4.385 4.340 -0.001 0.000 0.216 136 R C 1.550 177.852 176.300 0.003 0.000 1.119 136 R CA 0.853 56.956 56.100 0.004 0.000 1.158 136 R CB -0.612 29.692 30.300 0.006 0.000 1.057 136 R HN 0.638 nan 8.270 nan 0.000 0.489 137 S N -0.895 114.806 115.700 0.001 0.000 2.524 137 S HA 0.199 4.668 4.470 -0.001 0.000 0.215 137 S C 1.576 176.176 174.600 0.001 0.000 0.986 137 S CA 0.086 58.287 58.200 0.001 0.000 0.911 137 S CB 0.474 63.674 63.200 0.000 0.000 0.805 137 S HN 0.540 nan 8.310 nan 0.000 0.501 138 G N 1.127 109.928 108.800 0.001 0.000 2.189 138 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.267 138 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.267 138 G C 1.042 175.942 174.900 0.000 0.000 0.975 138 G CA 0.273 45.374 45.100 0.001 0.000 0.644 138 G HN 1.306 nan 8.290 nan 0.000 0.537 139 A N -0.487 122.332 122.820 -0.001 0.000 2.072 139 A HA 0.619 4.938 4.320 -0.001 0.000 0.216 139 A C 1.340 178.922 177.584 -0.002 0.000 1.156 139 A CA 0.838 52.874 52.037 -0.001 0.000 0.701 139 A CB 0.028 19.027 19.000 -0.001 0.000 0.816 139 A HN 0.651 nan 8.150 nan 0.000 0.458 140 L N -0.228 120.993 121.223 -0.003 0.000 2.395 140 L HA 0.274 4.614 4.340 -0.001 0.000 0.269 140 L C 0.420 177.286 176.870 -0.006 0.000 1.133 140 L CA -0.530 54.307 54.840 -0.005 0.000 0.812 140 L CB 0.911 42.964 42.059 -0.010 0.000 1.125 140 L HN 0.152 nan 8.230 nan 0.000 0.452 141 D N 0.715 121.111 120.400 -0.006 0.000 2.490 141 D HA 0.303 4.942 4.640 -0.001 0.000 0.244 141 D C -0.114 176.181 176.300 -0.009 0.000 0.979 141 D CA 0.582 54.579 54.000 -0.006 0.000 0.924 141 D CB 0.919 41.716 40.800 -0.005 0.000 1.075 141 D HN 0.301 nan 8.370 nan 0.000 0.488 142 I N 0.354 120.918 120.570 -0.011 0.000 2.769 142 I HA 0.440 4.609 4.170 -0.001 0.000 0.298 142 I C -1.875 174.222 176.117 -0.033 0.000 1.128 142 I CA -0.970 60.317 61.300 -0.021 0.000 1.031 142 I CB 2.449 40.443 38.000 -0.010 0.000 1.235 142 I HN -0.195 nan 8.210 nan 0.000 0.423 143 I N 7.006 127.532 120.570 -0.074 0.000 2.686 143 I HA 0.556 4.726 4.170 -0.001 0.000 0.295 143 I C -1.647 174.349 176.117 -0.200 0.000 1.114 143 I CA -0.598 60.634 61.300 -0.114 0.000 1.038 143 I CB 2.067 39.986 38.000 -0.136 0.000 1.238 143 I HN 0.299 nan 8.210 nan 0.000 0.420 144 V N 7.648 127.424 119.914 -0.231 0.000 2.540 144 V HA 0.468 4.587 4.120 -0.001 0.000 0.302 144 V C -0.543 175.201 176.094 -0.584 0.000 1.035 144 V CA -0.520 61.566 62.300 -0.358 0.000 0.873 144 V CB 1.637 33.332 31.823 -0.213 0.000 0.992 144 V HN 0.439 nan 8.190 nan 0.000 0.428 145 I N 3.587 123.815 120.570 -0.570 0.000 2.359 145 I HA 0.362 4.531 4.170 -0.001 0.000 0.284 145 I C -0.039 175.867 176.117 -0.350 0.000 1.018 145 I CA -0.062 60.953 61.300 -0.476 0.000 1.173 145 I CB 1.150 38.888 38.000 -0.437 0.000 1.326 145 I HN 0.500 nan 8.210 nan 0.000 0.462 146 D N 5.307 125.436 120.400 -0.452 0.000 2.312 146 D HA 0.239 4.879 4.640 -0.001 0.000 0.252 146 D C 0.059 176.303 176.300 -0.094 0.000 1.150 146 D CA 0.496 54.355 54.000 -0.236 0.000 0.870 146 D CB 0.750 41.448 40.800 -0.171 0.000 1.153 146 D HN 0.675 nan 8.370 nan 0.000 0.457 147 S N 1.421 117.110 115.700 -0.018 0.000 3.530 147 S HA -0.172 4.297 4.470 -0.001 0.000 0.472 147 S C 1.330 175.949 174.600 0.032 0.000 0.818 147 S CA 0.246 58.455 58.200 0.014 0.000 1.367 147 S CB -2.157 61.039 63.200 -0.008 0.000 0.912 147 S HN 0.330 nan 8.310 nan 0.000 0.672 148 V N 1.723 121.681 119.914 0.073 0.000 2.311 148 V HA -0.389 3.731 4.120 -0.001 0.000 0.256 148 V C 3.036 179.148 176.094 0.031 0.000 1.077 148 V CA 2.950 65.294 62.300 0.073 0.000 1.067 148 V CB -1.676 30.184 31.823 0.062 0.000 0.659 148 V HN 1.236 nan 8.190 nan 0.000 0.451 149 A N -0.495 122.338 122.820 0.022 0.000 2.019 149 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 149 A C 2.139 179.723 177.584 0.000 0.000 1.164 149 A CA 1.725 53.767 52.037 0.008 0.000 0.644 149 A CB -0.530 18.475 19.000 0.008 0.000 0.805 149 A HN 0.710 nan 8.150 nan 0.000 0.449 150 A N -0.715 122.102 122.820 -0.005 0.000 2.302 150 A HA 0.430 4.750 4.320 -0.001 0.000 0.219 150 A C 1.148 178.725 177.584 -0.012 0.000 1.243 150 A CA -0.096 51.929 52.037 -0.021 0.000 0.856 150 A CB -0.509 18.460 19.000 -0.051 0.000 0.893 150 A HN 0.415 nan 8.150 nan 0.000 0.491 151 L N 1.439 122.663 121.223 0.002 0.000 2.777 151 L HA 0.069 4.409 4.340 -0.001 0.000 0.244 151 L C 0.611 177.483 176.870 0.004 0.000 1.235 151 L CA -0.511 54.334 54.840 0.008 0.000 1.062 151 L CB -0.622 41.448 42.059 0.018 0.000 1.340 151 L HN 0.383 nan 8.230 nan 0.000 0.439 152 V N -1.327 118.588 119.914 0.001 0.000 2.625 152 V HA 0.062 4.182 4.120 -0.001 0.000 0.305 152 V C -2.056 174.041 176.094 0.005 0.000 1.055 152 V CA -1.526 60.775 62.300 0.002 0.000 1.209 152 V CB -0.627 31.197 31.823 0.002 0.000 0.877 152 V HN 0.116 nan 8.190 nan 0.000 0.489 153 P HA 0.091 nan 4.420 nan 0.000 0.269 153 P C 0.777 178.081 177.300 0.007 0.000 1.211 153 P CA -0.100 63.003 63.100 0.004 0.000 0.781 153 P CB 0.437 32.139 31.700 0.003 0.000 0.877 154 R N 2.242 122.747 120.500 0.007 0.000 2.070 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.233 154 R C 1.927 178.231 176.300 0.008 0.000 1.137 154 R CA 1.920 58.025 56.100 0.009 0.000 0.945 154 R CB -1.046 29.259 30.300 0.008 0.000 0.845 154 R HN 0.526 nan 8.270 nan 0.000 0.430 155 A N 0.454 123.277 122.820 0.006 0.000 2.139 155 A HA -0.218 4.102 4.320 -0.001 0.000 0.221 155 A C 1.910 179.497 177.584 0.005 0.000 1.159 155 A CA 1.751 53.791 52.037 0.005 0.000 0.662 155 A CB -0.428 18.574 19.000 0.004 0.000 0.796 155 A HN 0.635 nan 8.150 nan 0.000 0.463 156 E N -0.658 119.545 120.200 0.006 0.000 2.127 156 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 156 E C 1.840 178.444 176.600 0.007 0.000 0.964 156 E CA 0.255 56.658 56.400 0.005 0.000 0.832 156 E CB -0.072 29.631 29.700 0.004 0.000 0.790 156 E HN 0.624 nan 8.360 nan 0.000 0.465 157 I N 1.574 122.149 120.570 0.009 0.000 2.127 157 I HA -0.213 3.956 4.170 -0.001 0.000 0.241 157 I C 0.698 176.822 176.117 0.012 0.000 1.075 157 I CA 1.087 62.394 61.300 0.012 0.000 1.334 157 I CB -0.127 37.882 38.000 0.015 0.000 1.040 157 I HN 0.092 nan 8.210 nan 0.000 0.405 158 E N 1.104 121.311 120.200 0.010 0.000 2.338 158 E HA 0.177 4.526 4.350 -0.001 0.000 0.272 158 E C 0.266 176.871 176.600 0.008 0.000 1.029 158 E CA -0.308 56.097 56.400 0.009 0.000 0.872 158 E CB 0.616 30.321 29.700 0.008 0.000 1.015 158 E HN 0.292 nan 8.360 nan 0.000 0.417 159 G N 3.403 112.207 108.800 0.008 0.000 2.209 159 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.271 159 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.271 159 G C -0.181 174.722 174.900 0.005 0.000 1.111 159 G CA 0.200 45.304 45.100 0.006 0.000 1.092 159 G HN 0.455 nan 8.290 nan 0.000 0.416 160 E N 0.875 121.078 120.200 0.005 0.000 2.312 160 E HA 0.561 4.910 4.350 -0.001 0.000 0.267 160 E C 0.910 177.512 176.600 0.004 0.000 0.894 160 E CA -0.866 55.537 56.400 0.004 0.000 0.773 160 E CB 1.607 31.310 29.700 0.004 0.000 1.241 160 E HN 0.598 nan 8.360 nan 0.000 0.432 161 M N 0.267 119.869 119.600 0.003 0.000 2.198 161 M HA 0.254 4.733 4.480 -0.001 0.000 0.292 161 M C 1.115 177.417 176.300 0.002 0.000 1.150 161 M CA 1.140 56.441 55.300 0.003 0.000 1.168 161 M CB -0.608 31.993 32.600 0.002 0.000 1.388 161 M HN 0.669 nan 8.290 nan 0.000 0.447 162 G N -0.147 108.654 108.800 0.002 0.000 3.440 162 G HA2 0.475 4.435 3.960 -0.001 0.000 0.263 162 G HA3 0.475 4.435 3.960 -0.001 0.000 0.263 162 G C -0.012 174.889 174.900 0.001 0.000 1.236 162 G CA 1.008 46.109 45.100 0.002 0.000 0.927 162 G HN 1.412 nan 8.290 nan 0.000 0.530 163 D N -2.299 118.101 120.400 0.001 0.000 2.527 163 D HA 0.720 5.359 4.640 -0.001 0.000 0.233 163 D C 0.912 177.212 176.300 0.001 0.000 1.063 163 D CA -0.082 53.919 54.000 0.001 0.000 0.880 163 D CB 0.422 41.223 40.800 0.001 0.000 1.457 163 D HN 1.033 nan 8.370 nan 0.000 0.475 164 S N -2.130 113.571 115.700 0.001 0.000 3.127 164 S HA 0.030 4.500 4.470 -0.001 0.000 0.281 164 S C 0.823 175.423 174.600 0.001 0.000 1.293 164 S CA 2.327 60.528 58.200 0.001 0.000 1.156 164 S CB -2.732 60.468 63.200 0.001 0.000 1.389 164 S HN 2.427 nan 8.310 nan 0.000 0.672 165 H N -0.608 118.462 119.070 0.001 0.000 2.848 165 H HA 0.742 5.297 4.556 -0.001 0.000 0.317 165 H C 0.474 175.802 175.328 0.000 0.000 1.046 165 H CA 0.545 56.594 56.048 0.001 0.000 1.470 165 H CB 0.939 30.702 29.762 0.001 0.000 1.483 165 H HN 1.774 nan 8.280 nan 0.000 0.548 166 V N 2.415 122.329 119.914 0.000 0.000 3.181 166 V HA 0.751 4.870 4.120 -0.001 0.000 0.308 166 V C 0.975 177.069 176.094 0.000 0.000 1.214 166 V CA 0.028 62.329 62.300 0.000 0.000 1.053 166 V CB 2.412 34.235 31.823 0.000 0.000 1.069 166 V HN 1.278 nan 8.190 nan 0.000 0.441 167 G N 1.936 110.736 108.800 0.000 0.000 3.197 167 G HA2 0.214 4.174 3.960 -0.001 0.000 0.257 167 G HA3 0.214 4.174 3.960 -0.001 0.000 0.257 167 G C 0.449 175.349 174.900 0.001 0.000 0.835 167 G CA 0.090 45.190 45.100 0.001 0.000 2.001 167 G HN 0.648 nan 8.290 nan 0.000 0.625 168 L N 0.443 121.666 121.223 0.000 0.000 2.156 168 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 168 L C 2.817 179.686 176.870 -0.002 0.000 1.095 168 L CA 1.539 56.379 54.840 -0.000 0.000 0.770 168 L CB -0.225 41.834 42.059 0.000 0.000 0.914 168 L HN 0.539 nan 8.230 nan 0.000 0.439 169 Q N -1.100 118.698 119.800 -0.002 0.000 2.124 169 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 169 Q C 2.143 178.138 176.000 -0.008 0.000 0.977 169 Q CA 1.600 57.400 55.803 -0.005 0.000 0.850 169 Q CB -0.058 28.677 28.738 -0.004 0.000 0.901 169 Q HN 0.600 nan 8.270 nan 0.000 0.429 170 A N 1.036 123.854 122.820 -0.003 0.000 1.858 170 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 170 A C 2.035 179.621 177.584 0.003 0.000 1.190 170 A CA 1.597 53.635 52.037 0.001 0.000 0.617 170 A CB -0.543 18.462 19.000 0.009 0.000 0.827 170 A HN 0.362 nan 8.150 nan 0.000 0.443 171 R N -0.898 119.605 120.500 0.004 0.000 2.096 171 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 171 R C 2.183 178.480 176.300 -0.006 0.000 1.139 171 R CA 1.586 57.688 56.100 0.004 0.000 0.952 171 R CB -0.758 29.544 30.300 0.003 0.000 0.854 171 R HN 0.546 nan 8.270 nan 0.000 0.436 172 L N 0.421 121.638 121.223 -0.010 0.000 1.990 172 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 172 L C 2.302 179.152 176.870 -0.033 0.000 1.072 172 L CA 1.906 56.737 54.840 -0.016 0.000 0.755 172 L CB -0.374 41.679 42.059 -0.010 0.000 0.889 172 L HN 0.139 nan 8.230 nan 0.000 0.432 173 M N -0.971 118.605 119.600 -0.041 0.000 2.229 173 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 173 M C 2.146 178.381 176.300 -0.108 0.000 1.063 173 M CA 1.814 57.065 55.300 -0.081 0.000 1.114 173 M CB -0.375 32.179 32.600 -0.077 0.000 1.387 173 M HN 0.374 nan 8.290 nan 0.000 0.420 174 S N -0.051 115.623 115.700 -0.043 0.000 2.329 174 S HA -0.134 4.336 4.470 -0.001 0.000 0.215 174 S C 1.764 176.323 174.600 -0.068 0.000 1.031 174 S CA 1.299 59.500 58.200 0.001 0.000 0.985 174 S CB -0.402 62.840 63.200 0.070 0.000 0.917 174 S HN 0.564 nan 8.310 nan 0.000 0.441 175 Q N 1.120 120.898 119.800 -0.037 0.000 2.062 175 Q HA -0.195 4.144 4.340 -0.001 0.000 0.209 175 Q C 2.498 178.446 176.000 -0.086 0.000 0.996 175 Q CA 1.634 57.413 55.803 -0.040 0.000 0.859 175 Q CB -0.505 28.221 28.738 -0.021 0.000 0.920 175 Q HN 0.582 nan 8.270 nan 0.000 0.415 176 A N 0.962 123.725 122.820 -0.095 0.000 1.908 176 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 176 A C 2.111 179.592 177.584 -0.172 0.000 1.181 176 A CA 1.342 53.322 52.037 -0.096 0.000 0.627 176 A CB -0.750 18.213 19.000 -0.061 0.000 0.818 176 A HN 0.301 nan 8.150 nan 0.000 0.445 177 L N -1.175 119.845 121.223 -0.339 0.000 2.056 177 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 177 L C 2.757 179.268 176.870 -0.599 0.000 1.078 177 L CA 1.686 56.178 54.840 -0.580 0.000 0.749 177 L CB -0.570 40.852 42.059 -1.062 0.000 0.901 177 L HN 0.545 nan 8.230 nan 0.000 0.433 178 R N 1.611 121.793 120.500 -0.530 0.000 2.133 178 R HA -0.272 4.067 4.340 -0.001 0.000 0.245 178 R C 2.274 178.541 176.300 -0.055 0.000 1.137 178 R CA 2.638 58.647 56.100 -0.152 0.000 0.947 178 R CB -0.215 30.091 30.300 0.009 0.000 0.865 178 R HN 0.478 nan 8.270 nan 0.000 0.437 179 K N -0.601 119.761 120.400 -0.064 0.000 2.186 179 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 179 K C 2.193 178.783 176.600 -0.016 0.000 1.052 179 K CA 1.156 57.430 56.287 -0.022 0.000 0.965 179 K CB -0.269 32.223 32.500 -0.015 0.000 0.746 179 K HN 0.243 nan 8.250 nan 0.000 0.457 180 M N 2.556 122.135 119.600 -0.036 0.000 2.156 180 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 180 M C 1.860 178.170 176.300 0.017 0.000 1.067 180 M CA 2.105 57.404 55.300 -0.002 0.000 1.131 180 M CB -0.377 32.236 32.600 0.022 0.000 1.368 180 M HN 0.412 nan 8.290 nan 0.000 0.416 181 T N -1.736 112.821 114.554 0.005 0.000 2.699 181 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 181 T C 1.826 176.565 174.700 0.065 0.000 1.036 181 T CA 1.591 63.726 62.100 0.059 0.000 1.147 181 T CB -1.664 67.270 68.868 0.109 0.000 0.862 181 T HN 0.553 nan 8.240 nan 0.000 0.446 182 G N 1.305 110.139 108.800 0.056 0.000 2.402 182 G HA2 0.094 4.054 3.960 -0.001 0.000 0.216 182 G HA3 0.094 4.054 3.960 -0.001 0.000 0.216 182 G C 1.939 176.861 174.900 0.037 0.000 1.162 182 G CA 0.868 45.998 45.100 0.050 0.000 0.777 182 G HN 0.754 nan 8.290 nan 0.000 0.539 183 A N 0.659 123.497 122.820 0.029 0.000 1.902 183 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 183 A C 2.436 180.035 177.584 0.025 0.000 1.181 183 A CA 1.298 53.349 52.037 0.023 0.000 0.623 183 A CB -0.457 18.553 19.000 0.017 0.000 0.818 183 A HN 0.349 nan 8.150 nan 0.000 0.443 184 L N -0.400 120.842 121.223 0.032 0.000 2.042 184 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 184 L C 2.550 179.440 176.870 0.033 0.000 1.076 184 L CA 1.767 56.627 54.840 0.034 0.000 0.749 184 L CB -0.596 41.493 42.059 0.051 0.000 0.893 184 L HN 0.588 nan 8.230 nan 0.000 0.432 185 N N 0.160 118.884 118.700 0.039 0.000 2.058 185 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 185 N C 1.621 177.147 175.510 0.027 0.000 1.037 185 N CA 1.650 54.722 53.050 0.036 0.000 0.848 185 N CB -0.092 38.420 38.487 0.042 0.000 1.021 185 N HN 0.190 nan 8.380 nan 0.000 0.422 186 N N -0.092 118.623 118.700 0.025 0.000 2.061 186 N HA -0.169 4.571 4.740 -0.001 0.000 0.193 186 N C 1.764 177.283 175.510 0.015 0.000 1.030 186 N CA 1.737 54.798 53.050 0.018 0.000 0.856 186 N CB -0.802 37.695 38.487 0.017 0.000 1.023 186 N HN 0.524 nan 8.380 nan 0.000 0.424 187 S N -0.599 115.110 115.700 0.014 0.000 2.436 187 S HA 0.106 4.576 4.470 -0.001 0.000 0.228 187 S C 1.441 176.047 174.600 0.010 0.000 1.014 187 S CA 0.910 59.116 58.200 0.010 0.000 0.950 187 S CB -0.217 62.988 63.200 0.008 0.000 0.784 187 S HN 0.500 nan 8.310 nan 0.000 0.504 188 G N 0.708 109.516 108.800 0.014 0.000 2.198 188 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 188 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 188 G C -0.016 174.890 174.900 0.010 0.000 1.042 188 G CA 0.284 45.392 45.100 0.013 0.000 0.791 188 G HN 0.642 nan 8.290 nan 0.000 0.502 189 T N 1.496 116.056 114.554 0.010 0.000 2.749 189 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 189 T C 0.640 175.342 174.700 0.004 0.000 0.970 189 T CA 0.135 62.236 62.100 0.002 0.000 0.980 189 T CB 1.327 70.192 68.868 -0.005 0.000 0.924 189 T HN 0.248 nan 8.240 nan 0.000 0.456 190 T N 3.375 117.928 114.554 -0.001 0.000 2.901 190 T HA 0.473 4.822 4.350 -0.001 0.000 0.301 190 T C 0.224 174.909 174.700 -0.024 0.000 1.012 190 T CA -0.517 61.584 62.100 0.002 0.000 1.135 190 T CB 0.509 69.378 68.868 0.001 0.000 0.936 190 T HN 0.684 nan 8.240 nan 0.000 0.539 191 A N 4.443 127.255 122.820 -0.013 0.000 2.310 191 A HA 0.637 4.957 4.320 -0.001 0.000 0.304 191 A C -0.171 177.362 177.584 -0.085 0.000 1.231 191 A CA -0.712 51.265 52.037 -0.100 0.000 0.799 191 A CB 0.335 19.307 19.000 -0.047 0.000 1.162 191 A HN 0.863 nan 8.150 nan 0.000 0.486 192 I N 2.370 122.833 120.570 -0.179 0.000 2.331 192 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 192 I C -1.062 174.921 176.117 -0.224 0.000 0.998 192 I CA -0.169 61.078 61.300 -0.088 0.000 1.267 192 I CB 1.049 39.017 38.000 -0.054 0.000 1.386 192 I HN 0.558 nan 8.210 nan 0.000 0.476 193 F N 6.749 126.695 119.950 -0.007 0.000 2.375 193 F HA 0.416 4.942 4.527 -0.001 0.000 0.361 193 F C 0.180 175.983 175.800 0.004 0.000 1.117 193 F CA -0.569 57.420 58.000 -0.019 0.000 1.037 193 F CB 1.169 40.167 39.000 -0.003 0.000 1.192 193 F HN 0.253 nan 8.300 nan 0.000 0.452 194 I N 3.961 124.592 120.570 0.102 0.000 2.379 194 I HA 0.080 4.249 4.170 -0.001 0.000 0.290 194 I C 0.014 176.204 176.117 0.122 0.000 1.063 194 I CA 0.144 61.503 61.300 0.099 0.000 1.351 194 I CB 0.170 38.206 38.000 0.060 0.000 1.410 194 I HN 0.441 nan 8.210 nan 0.000 0.505 195 N N 6.013 124.803 118.700 0.149 0.000 2.469 195 N HA 0.526 5.265 4.740 -0.001 0.000 0.253 195 N C -0.894 174.696 175.510 0.134 0.000 0.970 195 N CA -0.489 52.644 53.050 0.139 0.000 0.940 195 N CB 1.465 40.050 38.487 0.163 0.000 1.128 195 N HN 0.580 nan 8.380 nan 0.000 0.503 196 A N 3.465 126.339 122.820 0.090 0.000 2.366 196 A HA 0.611 4.931 4.320 -0.001 0.000 0.322 196 A C 0.427 178.049 177.584 0.063 0.000 1.397 196 A CA -0.656 51.429 52.037 0.080 0.000 0.984 196 A CB -0.550 18.485 19.000 0.058 0.000 1.149 196 A HN 0.802 nan 8.150 nan 0.000 0.540 197 L N 1.541 122.812 121.223 0.079 0.000 2.462 197 L HA 0.701 5.041 4.340 -0.001 0.000 0.272 197 L C 0.699 177.589 176.870 0.035 0.000 1.166 197 L CA 0.564 55.431 54.840 0.045 0.000 0.880 197 L CB -1.316 40.777 42.059 0.057 0.000 1.142 197 L HN 1.393 nan 8.230 nan 0.000 0.473 210 T N 0.973 115.474 114.554 -0.089 0.000 4.280 210 T HA 0.637 4.986 4.350 -0.001 0.000 0.245 210 T C 1.340 175.996 174.700 -0.074 0.000 1.100 210 T CA 1.752 63.777 62.100 -0.124 0.000 1.137 210 T CB -1.778 66.963 68.868 -0.212 0.000 1.296 210 T HN 2.373 nan 8.240 nan 0.000 0.998 211 T N -0.225 114.301 114.554 -0.048 0.000 4.478 211 T HA 0.316 4.666 4.350 -0.001 0.000 0.326 211 T C 2.152 176.840 174.700 -0.020 0.000 0.792 211 T CA 1.890 63.975 62.100 -0.025 0.000 2.004 211 T CB -2.484 66.376 68.868 -0.013 0.000 1.915 211 T HN 2.583 nan 8.240 nan 0.000 0.958 212 T N -1.994 112.547 114.554 -0.021 0.000 13.229 212 T HA 0.036 4.385 4.350 -0.001 0.000 0.418 212 T C 2.790 177.482 174.700 -0.013 0.000 1.449 212 T CA 2.499 64.590 62.100 -0.014 0.000 2.373 212 T CB -1.880 66.983 68.868 -0.009 0.000 2.798 212 T HN 2.335 nan 8.240 nan 0.000 0.615 213 G N 0.525 109.314 108.800 -0.019 0.000 2.683 213 G HA2 0.418 4.378 3.960 -0.001 0.000 0.213 213 G HA3 0.418 4.378 3.960 -0.001 0.000 0.213 213 G C 1.786 176.663 174.900 -0.038 0.000 1.142 213 G CA 1.114 46.198 45.100 -0.027 0.000 0.793 213 G HN 1.615 nan 8.290 nan 0.000 0.534 214 G N 0.781 109.557 108.800 -0.041 0.000 2.498 214 G HA2 0.039 3.998 3.960 -0.001 0.000 0.219 214 G HA3 0.039 3.998 3.960 -0.001 0.000 0.219 214 G C 1.779 176.651 174.900 -0.047 0.000 1.119 214 G CA 1.777 46.844 45.100 -0.056 0.000 0.766 214 G HN 0.708 nan 8.290 nan 0.000 0.552 215 K N 0.986 121.379 120.400 -0.011 0.000 1.991 215 K HA 0.237 4.557 4.320 -0.001 0.000 0.212 215 K C 2.822 179.497 176.600 0.125 0.000 1.049 215 K CA 1.959 58.270 56.287 0.040 0.000 0.932 215 K CB -1.208 31.328 32.500 0.059 0.000 0.717 215 K HN 0.530 nan 8.250 nan 0.000 0.441 216 A N 0.540 123.442 122.820 0.135 0.000 1.858 216 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 216 A C 2.436 180.183 177.584 0.272 0.000 1.190 216 A CA 1.773 53.962 52.037 0.253 0.000 0.617 216 A CB -0.608 18.515 19.000 0.205 0.000 0.827 216 A HN 0.555 nan 8.150 nan 0.000 0.443 217 L N 0.281 121.553 121.223 0.082 0.000 2.034 217 L HA -0.276 4.064 4.340 -0.001 0.000 0.217 217 L C 2.387 179.277 176.870 0.033 0.000 1.077 217 L CA 2.764 57.606 54.840 0.003 0.000 0.769 217 L CB -0.596 41.381 42.059 -0.137 0.000 0.890 217 L HN 0.541 nan 8.230 nan 0.000 0.435 218 K N -1.522 118.847 120.400 -0.053 0.000 2.089 218 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 218 K C 1.954 178.376 176.600 -0.297 0.000 1.048 218 K CA 2.266 58.425 56.287 -0.214 0.000 0.926 218 K CB -0.325 31.942 32.500 -0.388 0.000 0.714 218 K HN 0.341 nan 8.250 nan 0.000 0.448 219 F N -1.153 118.767 119.950 -0.049 0.000 2.615 219 F HA 0.025 4.550 4.527 -0.002 0.000 0.297 219 F C 1.425 177.086 175.800 -0.232 0.000 1.124 219 F CA 0.438 58.343 58.000 -0.158 0.000 1.451 219 F CB 0.040 38.891 39.000 -0.249 0.000 1.103 219 F HN 0.036 nan 8.300 nan 0.000 0.569 220 Y N -0.188 120.173 120.300 0.102 0.000 2.503 220 Y HA 0.410 4.959 4.550 -0.002 0.000 0.277 220 Y C 1.589 177.509 175.900 0.034 0.000 1.102 220 Y CA -0.224 57.908 58.100 0.054 0.000 1.261 220 Y CB -0.581 37.882 38.460 0.005 0.000 1.096 220 Y HN -0.169 nan 8.280 nan 0.000 0.546 221 A N 0.031 122.943 122.820 0.154 0.000 2.520 221 A HA 0.182 4.502 4.320 -0.001 0.000 0.245 221 A C 1.207 178.835 177.584 0.073 0.000 1.072 221 A CA 0.504 52.607 52.037 0.109 0.000 0.761 221 A CB 0.127 19.175 19.000 0.080 0.000 1.004 221 A HN 0.352 nan 8.150 nan 0.000 0.499 222 S N 0.815 116.561 115.700 0.077 0.000 2.478 222 S HA 0.164 4.633 4.470 -0.001 0.000 0.222 222 S C 0.425 175.038 174.600 0.023 0.000 1.008 222 S CA 0.515 58.743 58.200 0.047 0.000 0.928 222 S CB 0.066 63.298 63.200 0.054 0.000 0.781 222 S HN 0.562 nan 8.310 nan 0.000 0.518 223 V N 1.890 121.825 119.914 0.035 0.000 2.760 223 V HA 0.485 4.605 4.120 -0.001 0.000 0.309 223 V C -0.932 175.185 176.094 0.039 0.000 1.077 223 V CA -0.862 61.449 62.300 0.019 0.000 0.910 223 V CB 2.212 34.047 31.823 0.019 0.000 1.008 223 V HN 0.146 nan 8.190 nan 0.000 0.424 224 R N 4.566 125.083 120.500 0.028 0.000 2.502 224 R HA 0.671 5.010 4.340 -0.001 0.000 0.300 224 R C -1.641 174.652 176.300 -0.012 0.000 0.984 224 R CA -0.688 55.447 56.100 0.057 0.000 0.882 224 R CB 2.211 32.584 30.300 0.121 0.000 1.180 224 R HN 0.532 nan 8.270 nan 0.000 0.444 225 L N 2.488 123.654 121.223 -0.095 0.000 2.305 225 L HA 0.293 4.633 4.340 -0.001 0.000 0.284 225 L C -0.073 176.481 176.870 -0.527 0.000 1.013 225 L CA -0.720 54.007 54.840 -0.189 0.000 0.819 225 L CB 1.659 43.666 42.059 -0.086 0.000 1.227 225 L HN 0.521 nan 8.230 nan 0.000 0.417 226 D N 4.063 124.154 120.400 -0.515 0.000 2.483 226 D HA 0.159 4.798 4.640 -0.001 0.000 0.220 226 D C -0.433 175.686 176.300 -0.301 0.000 1.173 226 D CA -0.244 53.342 54.000 -0.691 0.000 0.964 226 D CB 0.901 41.557 40.800 -0.240 0.000 1.046 226 D HN 0.083 nan 8.370 nan 0.000 0.517 227 V N 4.438 124.191 119.914 -0.268 0.000 2.530 227 V HA 0.382 4.502 4.120 -0.001 0.000 0.282 227 V C 0.751 176.807 176.094 -0.063 0.000 1.048 227 V CA -0.312 61.926 62.300 -0.104 0.000 0.997 227 V CB 1.216 33.020 31.823 -0.032 0.000 0.987 227 V HN 0.375 nan 8.190 nan 0.000 0.477 228 R N 2.681 123.142 120.500 -0.064 0.000 2.604 228 R HA 0.497 4.837 4.340 -0.001 0.000 0.281 228 R C -0.748 175.514 176.300 -0.063 0.000 1.020 228 R CA -1.050 55.025 56.100 -0.040 0.000 0.899 228 R CB 2.077 32.361 30.300 -0.027 0.000 1.205 228 R HN 0.768 nan 8.270 nan 0.000 0.450 229 R N 3.788 124.266 120.500 -0.038 0.000 2.347 229 R HA 0.180 4.519 4.340 -0.001 0.000 0.304 229 R C 0.920 177.194 176.300 -0.043 0.000 1.072 229 R CA 0.319 56.393 56.100 -0.044 0.000 0.980 229 R CB 0.387 30.676 30.300 -0.020 0.000 0.986 229 R HN 0.741 nan 8.270 nan 0.000 0.448 230 I N -1.462 119.074 120.570 -0.057 0.000 4.624 230 I HA 0.483 4.653 4.170 -0.001 0.000 0.327 230 I C -0.005 176.092 176.117 -0.032 0.000 1.295 230 I CA -0.063 61.211 61.300 -0.044 0.000 1.267 230 I CB 0.470 38.437 38.000 -0.055 0.000 1.249 230 I HN 0.543 nan 8.210 nan 0.000 0.440 231 E N 0.957 121.137 120.200 -0.034 0.000 2.412 231 E HA 0.551 4.901 4.350 -0.001 0.000 0.279 231 E C -0.699 175.892 176.600 -0.015 0.000 0.984 231 E CA -0.347 56.041 56.400 -0.021 0.000 0.788 231 E CB 1.409 31.098 29.700 -0.019 0.000 1.277 231 E HN 0.100 nan 8.360 nan 0.000 0.455 232 T N 2.395 116.945 114.554 -0.007 0.000 2.929 232 T HA 0.463 4.812 4.350 -0.001 0.000 0.331 232 T C -0.024 174.677 174.700 0.002 0.000 1.120 232 T CA -0.345 61.754 62.100 -0.002 0.000 0.973 232 T CB -1.085 67.782 68.868 -0.001 0.000 1.036 232 T HN 0.515 nan 8.240 nan 0.000 0.502 233 L N 4.028 125.254 121.223 0.005 0.000 2.667 233 L HA 0.127 4.467 4.340 -0.001 0.000 0.278 233 L C 1.574 178.450 176.870 0.009 0.000 1.217 233 L CA 0.366 55.211 54.840 0.009 0.000 0.935 233 L CB -0.090 41.978 42.059 0.014 0.000 1.193 233 L HN 0.804 nan 8.230 nan 0.000 0.493 234 K N 1.896 122.302 120.400 0.010 0.000 2.325 234 K HA 0.293 4.612 4.320 -0.001 0.000 0.203 234 K C 1.250 177.856 176.600 0.010 0.000 1.128 234 K CA 1.808 58.100 56.287 0.009 0.000 0.931 234 K CB -0.898 31.607 32.500 0.009 0.000 1.125 234 K HN 0.829 nan 8.250 nan 0.000 0.487 235 D N -1.768 118.640 120.400 0.013 0.000 3.671 235 D HA -0.098 4.541 4.640 -0.001 0.000 0.204 235 D C 1.624 177.930 176.300 0.010 0.000 1.267 235 D CA 2.477 56.484 54.000 0.013 0.000 2.305 235 D CB -1.862 38.944 40.800 0.008 0.000 1.237 235 D HN 1.588 nan 8.370 nan 0.000 0.443 236 G N -2.627 106.178 108.800 0.008 0.000 3.166 236 G HA2 0.820 4.780 3.960 -0.001 0.000 0.267 236 G HA3 0.820 4.780 3.960 -0.001 0.000 0.267 236 G C 0.563 175.468 174.900 0.008 0.000 1.256 236 G CA 0.929 46.033 45.100 0.007 0.000 0.859 236 G HN 1.528 nan 8.290 nan 0.000 0.590 237 T N 0.866 115.425 114.554 0.007 0.000 4.098 237 T HA 0.533 4.882 4.350 -0.001 0.000 0.291 237 T C -0.149 174.555 174.700 0.006 0.000 1.440 237 T CA 0.267 62.371 62.100 0.007 0.000 1.164 237 T CB -0.884 67.988 68.868 0.007 0.000 1.313 237 T HN 0.806 nan 8.240 nan 0.000 0.951 238 D N -0.165 120.239 120.400 0.006 0.000 2.722 238 D HA 0.395 5.035 4.640 -0.001 0.000 0.231 238 D C -0.719 175.585 176.300 0.006 0.000 1.218 238 D CA -0.547 53.456 54.000 0.006 0.000 0.753 238 D CB 0.567 41.370 40.800 0.006 0.000 1.471 238 D HN 0.303 nan 8.370 nan 0.000 0.455 239 A N 1.034 123.857 122.820 0.005 0.000 2.522 239 A HA 0.521 4.840 4.320 -0.001 0.000 0.256 239 A C 0.701 178.290 177.584 0.008 0.000 1.086 239 A CA 0.219 52.260 52.037 0.005 0.000 0.763 239 A CB 0.139 19.141 19.000 0.003 0.000 1.024 239 A HN 0.557 nan 8.150 nan 0.000 0.502 240 V N 2.618 122.538 119.914 0.011 0.000 3.278 240 V HA 0.503 4.622 4.120 -0.001 0.000 0.215 240 V C 1.326 177.433 176.094 0.021 0.000 1.287 240 V CA 0.911 63.220 62.300 0.015 0.000 1.302 240 V CB -0.470 31.362 31.823 0.016 0.000 1.228 240 V HN 1.096 nan 8.190 nan 0.000 0.523 241 G N -0.413 108.400 108.800 0.022 0.000 2.933 241 G HA2 0.567 4.527 3.960 -0.001 0.000 0.203 241 G HA3 0.567 4.527 3.960 -0.001 0.000 0.203 241 G C -2.015 172.898 174.900 0.022 0.000 1.170 241 G CA -0.399 44.719 45.100 0.031 0.000 0.880 241 G HN 0.380 nan 8.290 nan 0.000 0.573 242 N N -1.011 117.706 118.700 0.029 0.000 2.405 242 N HA 0.494 5.233 4.740 -0.001 0.000 0.274 242 N C -1.134 174.376 175.510 0.000 0.000 1.170 242 N CA -0.733 52.323 53.050 0.010 0.000 0.848 242 N CB 2.525 41.015 38.487 0.005 0.000 1.629 242 N HN 0.540 nan 8.380 nan 0.000 0.481 243 R N 0.818 121.299 120.500 -0.033 0.000 2.265 243 R HA 0.566 4.905 4.340 -0.001 0.000 0.319 243 R C -0.858 175.344 176.300 -0.162 0.000 1.006 243 R CA -0.085 55.967 56.100 -0.080 0.000 0.880 243 R CB 0.604 30.866 30.300 -0.063 0.000 1.077 243 R HN 0.554 nan 8.270 nan 0.000 0.454 244 T N 3.510 117.859 114.554 -0.341 0.000 2.943 244 T HA 0.400 4.749 4.350 -0.001 0.000 0.284 244 T C -0.619 173.751 174.700 -0.550 0.000 1.015 244 T CA -0.635 61.184 62.100 -0.468 0.000 1.042 244 T CB 1.080 69.537 68.868 -0.685 0.000 1.055 244 T HN 0.496 nan 8.240 nan 0.000 0.500 245 R N 1.701 121.984 120.500 -0.363 0.000 2.502 245 R HA 0.579 4.918 4.340 -0.001 0.000 0.298 245 R C -1.852 174.349 176.300 -0.166 0.000 1.018 245 R CA -0.402 55.549 56.100 -0.249 0.000 0.899 245 R CB 0.958 31.178 30.300 -0.133 0.000 1.181 245 R HN 0.436 nan 8.270 nan 0.000 0.444 246 V N 4.108 123.955 119.914 -0.112 0.000 2.532 246 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 246 V C -0.266 175.823 176.094 -0.008 0.000 1.041 246 V CA -0.691 61.590 62.300 -0.030 0.000 0.926 246 V CB 1.782 33.653 31.823 0.080 0.000 0.992 246 V HN 0.656 nan 8.190 nan 0.000 0.457 247 K N 3.015 123.403 120.400 -0.021 0.000 2.450 247 K HA 0.524 4.844 4.320 -0.001 0.000 0.257 247 K C -1.053 175.560 176.600 0.023 0.000 0.953 247 K CA -0.599 55.700 56.287 0.021 0.000 0.844 247 K CB 1.764 34.287 32.500 0.037 0.000 1.103 247 K HN 0.472 nan 8.250 nan 0.000 0.429 248 V N 6.553 126.495 119.914 0.046 0.000 2.242 248 V HA -0.036 4.083 4.120 -0.001 0.000 0.242 248 V C 1.591 177.715 176.094 0.050 0.000 1.240 248 V CA -0.025 62.289 62.300 0.023 0.000 1.211 248 V CB -0.314 31.512 31.823 0.005 0.000 1.338 248 V HN 0.772 nan 8.190 nan 0.000 0.499 249 V N 1.133 121.101 119.914 0.091 0.000 2.490 249 V HA 0.008 4.127 4.120 -0.001 0.000 0.250 249 V C 0.913 177.026 176.094 0.033 0.000 1.061 249 V CA 1.338 63.754 62.300 0.192 0.000 1.064 249 V CB -0.330 31.628 31.823 0.224 0.000 0.670 249 V HN 0.691 nan 8.190 nan 0.000 0.461 250 K N 0.751 121.129 120.400 -0.038 0.000 2.422 250 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 250 K C -1.445 175.085 176.600 -0.116 0.000 0.933 250 K CA -0.661 55.557 56.287 -0.115 0.000 0.798 250 K CB 1.513 33.984 32.500 -0.048 0.000 1.238 250 K HN 0.298 nan 8.250 nan 0.000 0.428 251 N N 3.618 122.223 118.700 -0.158 0.000 2.747 251 N HA 0.119 4.858 4.740 -0.001 0.000 0.262 251 N C -0.835 174.620 175.510 -0.092 0.000 1.261 251 N CA -0.341 52.646 53.050 -0.105 0.000 0.809 251 N CB 1.075 39.493 38.487 -0.114 0.000 1.450 251 N HN 0.529 nan 8.380 nan 0.000 0.560 252 K N 1.272 121.643 120.400 -0.049 0.000 2.551 252 K HA 0.116 4.436 4.320 -0.001 0.000 0.192 252 K C 1.214 177.806 176.600 -0.013 0.000 1.027 252 K CA 0.463 56.733 56.287 -0.029 0.000 1.059 252 K CB 0.057 32.555 32.500 -0.004 0.000 0.831 252 K HN 0.494 nan 8.250 nan 0.000 0.508 253 V N -3.801 116.102 119.914 -0.018 0.000 3.252 253 V HA 0.352 4.472 4.120 -0.001 0.000 0.320 253 V C 0.251 176.338 176.094 -0.012 0.000 1.459 253 V CA -0.439 61.857 62.300 -0.007 0.000 1.095 253 V CB 0.357 32.181 31.823 0.001 0.000 0.997 253 V HN 0.084 nan 8.190 nan 0.000 0.469 254 S N -0.129 115.555 115.700 -0.027 0.000 2.643 254 S HA 0.589 5.058 4.470 -0.001 0.000 0.266 254 S C -3.276 171.295 174.600 -0.049 0.000 1.130 254 S CA -0.571 57.614 58.200 -0.024 0.000 0.817 254 S CB 1.573 64.763 63.200 -0.017 0.000 1.107 254 S HN 0.095 nan 8.310 nan 0.000 0.471 255 P HA 0.336 nan 4.420 nan 0.000 0.271 255 P C -2.448 174.782 177.300 -0.116 0.000 1.216 255 P CA -0.823 62.242 63.100 -0.059 0.000 0.771 255 P CB 0.377 32.073 31.700 -0.006 0.000 0.864 256 P HA 0.343 nan 4.420 nan 0.000 0.284 256 P C -0.416 176.652 177.300 -0.387 0.000 1.287 256 P CA -0.366 62.455 63.100 -0.464 0.000 0.824 256 P CB 0.658 31.857 31.700 -0.835 0.000 1.180 257 F N -4.335 115.626 119.950 0.017 0.000 2.439 257 F HA -0.166 4.360 4.527 -0.002 0.000 0.353 257 F C 0.676 176.487 175.800 0.018 0.000 0.600 257 F CA 0.290 58.300 58.000 0.016 0.000 1.636 257 F CB -2.389 36.620 39.000 0.015 0.000 2.155 257 F HN 0.238 nan 8.300 nan 0.000 0.283 258 K N 1.056 121.546 120.400 0.150 0.000 2.138 258 K HA 0.486 4.805 4.320 -0.001 0.000 0.251 258 K C 0.357 177.012 176.600 0.091 0.000 1.015 258 K CA -0.299 56.053 56.287 0.108 0.000 0.917 258 K CB 0.758 33.301 32.500 0.073 0.000 1.021 258 K HN 0.224 nan 8.250 nan 0.000 0.485 259 Q N -0.213 119.633 119.800 0.077 0.000 2.372 259 Q HA 0.577 4.917 4.340 -0.001 0.000 0.273 259 Q C -1.574 174.464 176.000 0.063 0.000 1.078 259 Q CA -0.785 55.055 55.803 0.062 0.000 0.806 259 Q CB 2.419 31.186 28.738 0.049 0.000 1.332 259 Q HN 0.698 nan 8.270 nan 0.000 0.435 260 A N 2.234 125.092 122.820 0.063 0.000 2.454 260 A HA 0.759 5.078 4.320 -0.001 0.000 0.302 260 A C -1.293 176.318 177.584 0.045 0.000 1.079 260 A CA -0.563 51.528 52.037 0.090 0.000 0.731 260 A CB 1.819 20.910 19.000 0.150 0.000 1.299 260 A HN 0.703 nan 8.150 nan 0.000 0.413 261 E N -0.171 120.062 120.200 0.054 0.000 2.340 261 E HA 0.690 5.039 4.350 -0.001 0.000 0.273 261 E C -1.705 174.917 176.600 0.036 0.000 0.891 261 E CA -0.425 55.917 56.400 -0.097 0.000 0.757 261 E CB 2.478 32.135 29.700 -0.071 0.000 1.231 261 E HN 0.632 nan 8.360 nan 0.000 0.439 262 F N -1.426 118.521 119.950 -0.005 0.000 2.713 262 F HA 0.507 5.034 4.527 -0.001 0.000 0.311 262 F C -1.295 174.505 175.800 -0.000 0.000 1.141 262 F CA -1.244 56.749 58.000 -0.012 0.000 0.939 262 F CB 1.008 39.995 39.000 -0.022 0.000 1.325 262 F HN 0.069 nan 8.300 nan 0.000 0.453 263 D N 1.864 122.407 120.400 0.237 0.000 2.163 263 D HA 0.582 5.221 4.640 -0.001 0.000 0.248 263 D C -0.570 175.869 176.300 0.232 0.000 1.035 263 D CA 0.032 54.120 54.000 0.147 0.000 0.872 263 D CB 2.559 43.406 40.800 0.077 0.000 1.183 263 D HN 0.560 nan 8.370 nan 0.000 0.445 264 I N 2.508 123.192 120.570 0.190 0.000 2.411 264 I HA 0.205 4.375 4.170 -0.001 0.000 0.284 264 I C -0.099 176.098 176.117 0.133 0.000 1.012 264 I CA -0.601 60.822 61.300 0.205 0.000 1.119 264 I CB 1.243 39.391 38.000 0.247 0.000 1.261 264 I HN 0.072 nan 8.210 nan 0.000 0.448 265 L N 5.735 127.027 121.223 0.116 0.000 2.395 265 L HA 0.388 4.727 4.340 -0.001 0.000 0.269 265 L C 0.653 177.581 176.870 0.095 0.000 1.133 265 L CA -0.687 54.203 54.840 0.083 0.000 0.812 265 L CB 0.073 42.169 42.059 0.063 0.000 1.125 265 L HN 0.629 nan 8.230 nan 0.000 0.452 266 Y N 0.359 120.697 120.300 0.063 0.000 2.712 266 Y HA 0.339 4.889 4.550 -0.001 0.000 0.333 266 Y C 1.463 177.411 175.900 0.080 0.000 1.225 266 Y CA -0.164 57.967 58.100 0.051 0.000 1.499 266 Y CB -0.160 38.311 38.460 0.019 0.000 1.288 266 Y HN 0.917 nan 8.280 nan 0.000 0.575 267 G N 0.491 109.359 108.800 0.113 0.000 2.396 267 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 267 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 267 G C 0.166 175.201 174.900 0.224 0.000 1.069 267 G CA 0.682 45.880 45.100 0.163 0.000 0.633 267 G HN 1.108 nan 8.290 nan 0.000 0.517 268 Q N 0.211 120.114 119.800 0.171 0.000 2.240 268 Q HA 0.587 4.927 4.340 -0.001 0.000 0.260 268 Q C 0.992 177.072 176.000 0.133 0.000 1.018 268 Q CA -0.423 55.441 55.803 0.102 0.000 0.898 268 Q CB 1.657 30.432 28.738 0.062 0.000 1.301 268 Q HN 0.415 nan 8.270 nan 0.000 0.469 269 G N 0.230 109.055 108.800 0.041 0.000 2.666 269 G HA2 0.357 4.317 3.960 -0.001 0.000 0.207 269 G HA3 0.357 4.317 3.960 -0.001 0.000 0.207 269 G C -0.120 174.924 174.900 0.239 0.000 1.481 269 G CA -0.839 44.327 45.100 0.111 0.000 1.071 269 G HN 0.534 nan 8.290 nan 0.000 0.572 270 I N 1.225 122.025 120.570 0.383 0.000 2.587 270 I HA 0.041 4.210 4.170 -0.001 0.000 0.284 270 I C 0.972 177.096 176.117 0.012 0.000 1.134 270 I CA 0.158 61.514 61.300 0.093 0.000 1.410 270 I CB 1.113 38.953 38.000 -0.268 0.000 1.392 270 I HN 0.249 nan 8.210 nan 0.000 0.545 271 S N 6.662 122.390 115.700 0.046 0.000 2.481 271 S HA 0.054 4.524 4.470 -0.001 0.000 0.282 271 S C 1.298 175.874 174.600 -0.040 0.000 1.243 271 S CA -0.296 57.909 58.200 0.008 0.000 1.078 271 S CB 0.335 63.549 63.200 0.023 0.000 0.916 271 S HN 0.697 nan 8.310 nan 0.000 0.495 272 R N 3.782 124.243 120.500 -0.065 0.000 2.075 272 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 272 R C 1.738 177.990 176.300 -0.080 0.000 1.140 272 R CA 2.141 58.186 56.100 -0.091 0.000 0.928 272 R CB -0.426 29.819 30.300 -0.092 0.000 0.834 272 R HN 0.699 nan 8.270 nan 0.000 0.429 273 E N -0.240 119.918 120.200 -0.069 0.000 2.086 273 E HA -0.173 4.176 4.350 -0.001 0.000 0.200 273 E C 1.824 178.376 176.600 -0.080 0.000 1.012 273 E CA 1.660 58.016 56.400 -0.073 0.000 0.812 273 E CB -0.676 28.991 29.700 -0.056 0.000 0.743 273 E HN 0.629 nan 8.360 nan 0.000 0.453 274 G N 0.047 108.812 108.800 -0.058 0.000 2.491 274 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.218 274 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.218 274 G C 1.782 176.650 174.900 -0.052 0.000 1.180 274 G CA 1.248 46.316 45.100 -0.053 0.000 0.774 274 G HN 0.272 nan 8.290 nan 0.000 0.562 275 S N 0.565 116.243 115.700 -0.037 0.000 2.392 275 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 275 S C 2.340 176.897 174.600 -0.072 0.000 1.041 275 S CA 1.441 59.617 58.200 -0.039 0.000 1.100 275 S CB -0.580 62.580 63.200 -0.066 0.000 1.029 275 S HN 0.354 nan 8.310 nan 0.000 0.424 276 L N 1.126 122.288 121.223 -0.101 0.000 1.997 276 L HA -0.262 4.078 4.340 -0.001 0.000 0.227 276 L C 2.344 179.144 176.870 -0.117 0.000 1.087 276 L CA 1.733 56.498 54.840 -0.125 0.000 0.797 276 L CB -0.955 41.020 42.059 -0.140 0.000 0.902 276 L HN 0.342 nan 8.230 nan 0.000 0.441 277 I N -0.534 119.953 120.570 -0.140 0.000 2.194 277 I HA -0.331 3.839 4.170 -0.001 0.000 0.246 277 I C 2.264 178.308 176.117 -0.122 0.000 1.093 277 I CA 1.368 62.554 61.300 -0.191 0.000 1.355 277 I CB -0.508 37.292 38.000 -0.333 0.000 1.046 277 I HN 0.371 nan 8.210 nan 0.000 0.413 278 D N 0.740 121.092 120.400 -0.081 0.000 2.077 278 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 278 D C 2.324 178.643 176.300 0.031 0.000 0.983 278 D CA 1.405 55.398 54.000 -0.011 0.000 0.841 278 D CB -0.278 40.524 40.800 0.005 0.000 0.992 278 D HN 0.237 nan 8.370 nan 0.000 0.450 279 M N 0.575 120.172 119.600 -0.005 0.000 2.260 279 M HA -0.106 4.373 4.480 -0.001 0.000 0.261 279 M C 2.197 178.520 176.300 0.039 0.000 1.066 279 M CA 1.410 56.692 55.300 -0.029 0.000 1.082 279 M CB -0.537 31.979 32.600 -0.140 0.000 1.388 279 M HN 0.046 nan 8.290 nan 0.000 0.419 280 G N -0.192 108.635 108.800 0.046 0.000 2.404 280 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.215 280 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.215 280 G C 1.492 176.559 174.900 0.278 0.000 1.174 280 G CA 0.543 45.740 45.100 0.162 0.000 0.780 280 G HN 0.287 nan 8.290 nan 0.000 0.537 281 V N 2.159 122.190 119.914 0.195 0.000 2.214 281 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 281 V C 2.898 179.117 176.094 0.210 0.000 1.047 281 V CA 2.680 65.107 62.300 0.211 0.000 0.998 281 V CB -0.860 31.087 31.823 0.205 0.000 0.633 281 V HN 0.803 nan 8.190 nan 0.000 0.446 282 E N 0.107 120.436 120.200 0.215 0.000 2.114 282 E HA -0.316 4.034 4.350 -0.001 0.000 0.199 282 E C 1.601 178.311 176.600 0.183 0.000 1.008 282 E CA 2.261 58.778 56.400 0.194 0.000 0.810 282 E CB -0.576 29.256 29.700 0.221 0.000 0.739 282 E HN 0.766 nan 8.360 nan 0.000 0.456 283 H N 0.143 119.292 119.070 0.133 0.000 2.612 283 H HA 0.231 4.786 4.556 -0.001 0.000 0.285 283 H C 1.250 176.571 175.328 -0.011 0.000 1.066 283 H CA 0.544 56.673 56.048 0.136 0.000 1.180 283 H CB 0.218 30.178 29.762 0.330 0.000 1.312 283 H HN 0.535 nan 8.280 nan 0.000 0.606 284 G N 0.338 109.182 108.800 0.073 0.000 3.163 284 G HA2 -0.480 3.480 3.960 -0.001 0.000 0.227 284 G HA3 -0.480 3.480 3.960 -0.001 0.000 0.227 284 G C 1.352 176.272 174.900 0.032 0.000 1.300 284 G CA 0.666 45.742 45.100 -0.041 0.000 0.867 284 G HN 0.459 nan 8.290 nan 0.000 0.533 285 F N 1.119 121.163 119.950 0.157 0.000 2.135 285 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 285 F C 1.797 177.762 175.800 0.275 0.000 1.074 285 F CA 1.780 59.904 58.000 0.206 0.000 1.262 285 F CB -0.302 38.817 39.000 0.197 0.000 1.013 285 F HN 0.448 nan 8.300 nan 0.000 0.489 286 I N -0.467 120.348 120.570 0.409 0.000 2.530 286 I HA 0.426 4.595 4.170 -0.001 0.000 0.297 286 I C -0.353 175.924 176.117 0.266 0.000 1.011 286 I CA -0.862 60.648 61.300 0.350 0.000 1.107 286 I CB 1.422 39.582 38.000 0.267 0.000 1.285 286 I HN -0.136 nan 8.210 nan 0.000 0.436 287 R N 5.206 125.852 120.500 0.244 0.000 2.562 287 R HA 0.553 4.893 4.340 -0.001 0.000 0.298 287 R C -0.808 175.603 176.300 0.185 0.000 0.961 287 R CA -0.678 55.532 56.100 0.183 0.000 0.881 287 R CB 1.740 32.108 30.300 0.113 0.000 1.159 287 R HN 0.624 nan 8.270 nan 0.000 0.450 288 K N 1.047 121.516 120.400 0.115 0.000 2.419 288 K HA 0.171 4.490 4.320 -0.001 0.000 0.244 288 K C 0.358 176.924 176.600 -0.057 0.000 1.045 288 K CA -0.497 55.747 56.287 -0.071 0.000 1.004 288 K CB 0.911 33.312 32.500 -0.166 0.000 1.376 288 K HN 0.656 nan 8.250 nan 0.000 0.460 289 S N 0.902 116.588 115.700 -0.023 0.000 2.571 289 S HA 0.196 4.666 4.470 -0.001 0.000 0.245 289 S C 1.047 175.631 174.600 -0.026 0.000 0.976 289 S CA 0.878 59.072 58.200 -0.010 0.000 0.954 289 S CB -0.443 62.758 63.200 0.001 0.000 0.756 289 S HN 1.863 nan 8.310 nan 0.000 0.535 290 G N -0.038 108.722 108.800 -0.066 0.000 3.435 290 G HA2 0.144 4.104 3.960 -0.001 0.000 0.683 290 G HA3 0.144 4.104 3.960 -0.001 0.000 0.683 290 G C 0.281 175.154 174.900 -0.046 0.000 1.189 290 G CA -0.432 44.632 45.100 -0.060 0.000 1.069 290 G HN 0.438 nan 8.290 nan 0.000 0.508 291 S N -0.711 114.906 115.700 -0.138 0.000 1.552 291 S HA -0.240 4.229 4.470 -0.001 0.000 0.237 291 S C 0.999 175.416 174.600 -0.305 0.000 0.756 291 S CA 2.092 60.207 58.200 -0.142 0.000 1.349 291 S CB -1.300 61.936 63.200 0.060 0.000 1.675 291 S HN 1.608 nan 8.310 nan 0.000 0.517 292 W N 2.487 123.600 121.300 -0.312 0.000 2.261 292 W HA 0.652 5.311 4.660 -0.000 0.000 0.323 292 W C -0.148 176.137 176.519 -0.391 0.000 1.243 292 W CA -0.225 56.958 57.345 -0.271 0.000 1.210 292 W CB 0.158 29.544 29.460 -0.123 0.000 1.149 292 W HN 0.137 nan 8.180 nan 0.000 0.562 293 F N 1.963 121.976 119.950 0.104 0.000 2.450 293 F HA 0.580 5.107 4.527 -0.001 0.000 0.332 293 F C 0.712 176.565 175.800 0.088 0.000 1.093 293 F CA -0.809 57.230 58.000 0.065 0.000 1.003 293 F CB 1.584 40.575 39.000 -0.016 0.000 1.151 293 F HN 0.134 nan 8.300 nan 0.000 0.474 294 T N 0.167 114.895 114.554 0.291 0.000 2.894 294 T HA 0.599 4.949 4.350 -0.001 0.000 0.309 294 T C -1.997 172.853 174.700 0.251 0.000 1.208 294 T CA -0.787 61.434 62.100 0.201 0.000 1.016 294 T CB 1.803 70.755 68.868 0.140 0.000 1.192 294 T HN 0.528 nan 8.240 nan 0.000 0.491 295 Y N 1.039 121.380 120.300 0.068 0.000 2.396 295 Y HA 0.544 5.094 4.550 -0.001 0.000 0.332 295 Y C 0.051 175.998 175.900 0.078 0.000 1.034 295 Y CA -0.728 57.424 58.100 0.086 0.000 1.057 295 Y CB 1.786 40.297 38.460 0.085 0.000 1.220 295 Y HN 1.014 nan 8.280 nan 0.000 0.440 296 E N 4.364 124.197 120.200 -0.611 0.000 2.238 296 E HA -0.190 4.160 4.350 -0.001 0.000 0.219 296 E C 1.099 177.556 176.600 -0.238 0.000 1.275 296 E CA 1.788 57.864 56.400 -0.540 0.000 0.714 296 E CB -1.331 27.828 29.700 -0.902 0.000 1.154 296 E HN 1.401 nan 8.360 nan 0.000 0.363 297 G N -0.234 108.498 108.800 -0.112 0.000 2.180 297 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.263 297 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.263 297 G C 0.058 174.950 174.900 -0.013 0.000 0.989 297 G CA 0.620 45.693 45.100 -0.045 0.000 0.692 297 G HN 0.449 nan 8.290 nan 0.000 0.526 298 E N -0.052 120.150 120.200 0.002 0.000 2.197 298 E HA 0.429 4.779 4.350 -0.001 0.000 0.281 298 E C 0.146 176.754 176.600 0.014 0.000 0.995 298 E CA -0.715 55.712 56.400 0.046 0.000 0.808 298 E CB 0.841 30.615 29.700 0.123 0.000 1.093 298 E HN 0.187 nan 8.360 nan 0.000 0.394 299 Q N 2.287 122.089 119.800 0.004 0.000 2.297 299 Q HA 0.039 4.379 4.340 -0.001 0.000 0.267 299 Q C -0.029 175.792 176.000 -0.299 0.000 1.006 299 Q CA 0.252 56.068 55.803 0.021 0.000 0.896 299 Q CB 0.716 29.534 28.738 0.133 0.000 1.186 299 Q HN 0.456 nan 8.270 nan 0.000 0.392 300 L N 1.790 122.857 121.223 -0.261 0.000 2.388 300 L HA 0.510 4.849 4.340 -0.001 0.000 0.209 300 L C 0.676 177.315 176.870 -0.385 0.000 1.061 300 L CA 1.307 55.769 54.840 -0.631 0.000 0.834 300 L CB -0.026 41.889 42.059 -0.241 0.000 1.029 300 L HN 0.795 nan 8.230 nan 0.000 0.473 301 G N -1.793 106.864 108.800 -0.238 0.000 2.316 301 G HA2 0.373 4.333 3.960 -0.001 0.000 0.468 301 G HA3 0.373 4.333 3.960 -0.001 0.000 0.468 301 G C -1.039 173.412 174.900 -0.747 0.000 1.523 301 G CA -0.359 44.457 45.100 -0.472 0.000 0.972 301 G HN 0.194 nan 8.290 nan 0.000 0.667 302 Q N -0.421 118.657 119.800 -1.204 0.000 2.322 302 Q HA 0.847 5.186 4.340 -0.001 0.000 0.256 302 Q C 0.863 176.635 176.000 -0.380 0.000 0.960 302 Q CA 0.479 55.631 55.803 -1.086 0.000 0.934 302 Q CB 1.208 29.188 28.738 -1.262 0.000 1.200 302 Q HN 2.783 nan 8.270 nan 0.000 0.435 303 G N 1.429 110.161 108.800 -0.113 0.000 3.367 303 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 303 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 303 G C 0.421 175.431 174.900 0.183 0.000 1.146 303 G CA 0.041 45.176 45.100 0.059 0.000 0.913 303 G HN 0.976 nan 8.290 nan 0.000 0.554 304 K N 0.413 120.976 120.400 0.270 0.000 2.189 304 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 304 K C 1.990 178.547 176.600 -0.072 0.000 1.046 304 K CA 2.245 58.524 56.287 -0.014 0.000 0.928 304 K CB -0.010 32.491 32.500 0.001 0.000 0.720 304 K HN 0.580 nan 8.250 nan 0.000 0.458 305 E N 0.377 120.570 120.200 -0.012 0.000 2.033 305 E HA -0.104 4.246 4.350 -0.001 0.000 0.189 305 E C 1.839 178.431 176.600 -0.013 0.000 0.979 305 E CA 0.669 57.059 56.400 -0.017 0.000 0.802 305 E CB -0.328 29.369 29.700 -0.004 0.000 0.763 305 E HN 0.413 nan 8.360 nan 0.000 0.449 306 N N 1.125 119.815 118.700 -0.017 0.000 2.137 306 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 306 N C 1.798 177.322 175.510 0.023 0.000 1.017 306 N CA 1.384 54.426 53.050 -0.013 0.000 0.859 306 N CB -0.100 38.336 38.487 -0.085 0.000 1.002 306 N HN 0.096 nan 8.380 nan 0.000 0.428 307 A N 1.618 124.429 122.820 -0.015 0.000 1.873 307 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 307 A C 2.284 179.871 177.584 0.004 0.000 1.186 307 A CA 0.969 52.987 52.037 -0.031 0.000 0.616 307 A CB -0.499 18.382 19.000 -0.197 0.000 0.823 307 A HN 0.195 nan 8.150 nan 0.000 0.442 308 R N -0.186 120.283 120.500 -0.052 0.000 2.080 308 R HA -0.222 4.118 4.340 -0.001 0.000 0.236 308 R C 2.536 178.843 176.300 0.012 0.000 1.137 308 R CA 2.527 58.604 56.100 -0.040 0.000 0.943 308 R CB -0.485 29.786 30.300 -0.047 0.000 0.846 308 R HN 0.467 nan 8.270 nan 0.000 0.431 309 K N 0.693 121.109 120.400 0.027 0.000 2.001 309 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 309 K C 1.885 178.517 176.600 0.053 0.000 1.050 309 K CA 1.968 58.273 56.287 0.031 0.000 0.934 309 K CB -1.550 30.972 32.500 0.036 0.000 0.718 309 K HN 0.337 nan 8.250 nan 0.000 0.443 310 F N 0.995 120.925 119.950 -0.032 0.000 2.039 310 F HA -0.266 4.261 4.527 -0.001 0.000 0.296 310 F C 2.093 177.878 175.800 -0.025 0.000 1.119 310 F CA 2.266 60.256 58.000 -0.017 0.000 1.211 310 F CB -0.439 38.559 39.000 -0.004 0.000 0.956 310 F HN 0.119 nan 8.300 nan 0.000 0.496 311 L N 0.078 121.402 121.223 0.169 0.000 2.261 311 L HA -0.200 4.140 4.340 -0.001 0.000 0.216 311 L C 2.625 179.468 176.870 -0.045 0.000 1.114 311 L CA 1.823 56.690 54.840 0.046 0.000 0.777 311 L CB -2.021 40.051 42.059 0.022 0.000 0.910 311 L HN 0.345 nan 8.230 nan 0.000 0.440 312 L N -1.745 119.450 121.223 -0.048 0.000 2.095 312 L HA -0.081 4.258 4.340 -0.001 0.000 0.204 312 L C 2.384 179.199 176.870 -0.091 0.000 1.080 312 L CA 1.640 56.444 54.840 -0.060 0.000 0.759 312 L CB -1.090 40.944 42.059 -0.041 0.000 0.914 312 L HN 0.332 nan 8.230 nan 0.000 0.439 313 E N 0.113 120.234 120.200 -0.131 0.000 2.006 313 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 313 E C 0.369 176.846 176.600 -0.205 0.000 0.993 313 E CA 0.901 57.200 56.400 -0.168 0.000 0.808 313 E CB -0.207 29.367 29.700 -0.211 0.000 0.764 313 E HN 0.653 nan 8.360 nan 0.000 0.449 314 N N 1.779 120.281 118.700 -0.329 0.000 2.739 314 N HA -0.017 4.723 4.740 -0.001 0.000 0.266 314 N C 0.330 175.754 175.510 -0.142 0.000 1.168 314 N CA 0.176 53.059 53.050 -0.279 0.000 1.055 314 N CB 0.897 39.101 38.487 -0.472 0.000 1.393 314 N HN 0.069 nan 8.380 nan 0.000 0.514 315 T N 0.196 114.689 114.554 -0.101 0.000 3.113 315 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 315 T C 1.050 175.721 174.700 -0.049 0.000 1.143 315 T CA 0.860 62.918 62.100 -0.069 0.000 1.090 315 T CB 0.189 69.020 68.868 -0.061 0.000 0.922 315 T HN 0.350 nan 8.240 nan 0.000 0.521 316 D N 0.601 120.979 120.400 -0.036 0.000 2.123 316 D HA 0.010 4.650 4.640 -0.001 0.000 0.200 316 D C 1.228 177.532 176.300 0.007 0.000 0.976 316 D CA 0.607 54.601 54.000 -0.010 0.000 0.831 316 D CB 0.051 40.852 40.800 0.002 0.000 0.974 316 D HN 0.308 nan 8.370 nan 0.000 0.469 317 V N 0.335 120.263 119.914 0.024 0.000 3.698 317 V HA 0.325 4.445 4.120 -0.001 0.000 0.280 317 V C 1.605 177.671 176.094 -0.047 0.000 0.995 317 V CA 0.225 62.548 62.300 0.039 0.000 1.000 317 V CB 0.907 32.817 31.823 0.144 0.000 1.248 317 V HN 0.380 nan 8.190 nan 0.000 0.429 318 A N -0.374 122.371 122.820 -0.125 0.000 2.070 318 A HA -0.358 3.961 4.320 -0.001 0.000 0.231 318 A C 1.525 179.026 177.584 -0.138 0.000 0.501 318 A CA 2.342 54.296 52.037 -0.137 0.000 1.119 318 A CB -2.286 16.664 19.000 -0.084 0.000 1.430 318 A HN 0.871 nan 8.150 nan 0.000 0.706 319 N N -0.658 117.984 118.700 -0.098 0.000 2.300 319 N HA 0.104 4.844 4.740 -0.001 0.000 0.179 319 N C 1.572 177.027 175.510 -0.090 0.000 1.016 319 N CA 1.247 54.245 53.050 -0.088 0.000 0.876 319 N CB -0.122 38.330 38.487 -0.059 0.000 0.979 319 N HN 0.805 nan 8.380 nan 0.000 0.432 320 E N 0.319 120.473 120.200 -0.077 0.000 2.216 320 E HA -0.007 4.343 4.350 -0.001 0.000 0.192 320 E C 1.490 178.013 176.600 -0.129 0.000 0.988 320 E CA 0.513 56.883 56.400 -0.050 0.000 0.834 320 E CB 0.154 29.877 29.700 0.037 0.000 0.772 320 E HN 0.335 nan 8.360 nan 0.000 0.479 321 I N 0.894 121.318 120.570 -0.244 0.000 2.235 321 I HA -0.187 3.982 4.170 -0.001 0.000 0.241 321 I C 2.648 178.560 176.117 -0.342 0.000 1.085 321 I CA 0.935 62.004 61.300 -0.385 0.000 1.378 321 I CB -0.366 37.343 38.000 -0.485 0.000 1.076 321 I HN 0.159 nan 8.210 nan 0.000 0.415 322 E N 1.507 121.557 120.200 -0.250 0.000 2.130 322 E HA -0.335 4.014 4.350 -0.001 0.000 0.196 322 E C 2.084 178.557 176.600 -0.212 0.000 0.998 322 E CA 1.721 57.992 56.400 -0.215 0.000 0.806 322 E CB 0.087 29.693 29.700 -0.157 0.000 0.738 322 E HN 0.166 nan 8.360 nan 0.000 0.459 323 K N 1.162 121.454 120.400 -0.179 0.000 2.002 323 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 323 K C 2.021 178.513 176.600 -0.179 0.000 1.048 323 K CA 1.729 57.933 56.287 -0.137 0.000 0.930 323 K CB -0.081 32.367 32.500 -0.086 0.000 0.714 323 K HN -0.026 nan 8.250 nan 0.000 0.438 324 K N -0.009 120.232 120.400 -0.265 0.000 2.103 324 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 324 K C 2.071 178.298 176.600 -0.622 0.000 1.048 324 K CA 1.786 57.838 56.287 -0.391 0.000 0.930 324 K CB -0.214 31.957 32.500 -0.548 0.000 0.716 324 K HN 0.229 nan 8.250 nan 0.000 0.444 325 I N 1.048 121.218 120.570 -0.666 0.000 2.353 325 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 325 I C 2.714 178.714 176.117 -0.195 0.000 1.119 325 I CA 1.227 62.247 61.300 -0.468 0.000 1.417 325 I CB -0.434 37.326 38.000 -0.400 0.000 1.078 325 I HN 0.118 nan 8.210 nan 0.000 0.421 326 K N 0.953 121.250 120.400 -0.171 0.000 2.362 326 K HA -0.135 4.185 4.320 -0.001 0.000 0.200 326 K C 1.687 178.259 176.600 -0.045 0.000 1.046 326 K CA 1.309 57.539 56.287 -0.095 0.000 0.952 326 K CB -0.731 31.713 32.500 -0.092 0.000 0.753 326 K HN 0.518 nan 8.250 nan 0.000 0.466 327 E N -0.174 120.003 120.200 -0.038 0.000 2.022 327 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 327 E C 2.078 178.723 176.600 0.074 0.000 0.973 327 E CA 0.757 57.170 56.400 0.021 0.000 0.816 327 E CB -0.046 29.676 29.700 0.037 0.000 0.781 327 E HN 0.484 nan 8.360 nan 0.000 0.456 328 K N 0.391 120.881 120.400 0.149 0.000 2.520 328 K HA -0.177 4.143 4.320 -0.001 0.000 0.197 328 K C 1.044 177.752 176.600 0.181 0.000 1.044 328 K CA 0.714 57.138 56.287 0.230 0.000 0.938 328 K CB 0.193 32.978 32.500 0.475 0.000 0.767 328 K HN -0.032 nan 8.250 nan 0.000 0.481 329 L N -2.005 119.286 121.223 0.113 0.000 3.569 329 L HA 0.298 4.638 4.340 -0.001 0.000 0.178 329 L C 0.844 177.743 176.870 0.048 0.000 1.286 329 L CA 0.423 55.317 54.840 0.089 0.000 0.952 329 L CB -0.309 41.784 42.059 0.058 0.000 1.540 329 L HN -0.032 nan 8.230 nan 0.000 0.661 330 G N 0.115 108.925 108.800 0.017 0.000 2.522 330 G HA2 0.642 4.601 3.960 -0.001 0.000 0.318 330 G HA3 0.642 4.601 3.960 -0.001 0.000 0.318 330 G C -0.924 173.974 174.900 -0.003 0.000 1.192 330 G CA 0.436 45.539 45.100 0.006 0.000 0.988 330 G HN 0.257 nan 8.290 nan 0.000 0.480 331 I N 1.018 121.591 120.570 0.004 0.000 3.436 331 I HA 0.959 5.129 4.170 -0.001 0.000 0.300 331 I C 1.094 177.211 176.117 0.000 0.000 1.131 331 I CA -0.873 60.427 61.300 -0.000 0.000 1.001 331 I CB 0.768 38.773 38.000 0.008 0.000 1.305 331 I HN 0.854 nan 8.210 nan 0.000 0.494 332 G N 0.943 109.742 108.800 -0.001 0.000 2.265 332 G HA2 0.629 4.589 3.960 -0.001 0.000 0.240 332 G HA3 0.629 4.589 3.960 -0.001 0.000 0.240 332 G C 0.152 175.055 174.900 0.004 0.000 1.270 332 G CA 0.857 45.956 45.100 -0.001 0.000 0.901 332 G HN 2.106 nan 8.290 nan 0.000 0.507 333 A N 1.662 124.483 122.820 0.003 0.000 2.284 333 A HA 1.085 5.405 4.320 -0.001 0.000 0.317 333 A C 0.833 178.420 177.584 0.005 0.000 1.120 333 A CA 0.326 52.366 52.037 0.005 0.000 0.900 333 A CB 0.485 19.489 19.000 0.006 0.000 1.319 333 A HN 2.683 nan 8.150 nan 0.000 0.494 334 V N 0.000 119.918 119.914 0.006 0.000 2.409 334 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 334 V CA 0.000 62.303 62.300 0.006 0.000 1.235 334 V CB 0.000 31.826 31.823 0.004 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556