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 2mas_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKKIILDCDP GLDDAVAILL AHGNPEIELL AITTVVGNQT LAKVTRNAQL DATA SEQUENCE VADIAGITGV PIAAGCDKPL VRKIMTAGHI HGESGMGTVA YPAEFKNKVD DATA SEQUENCE ERHAVNLIID LVMSHEPKTI TLVPTGGLTN IAMAARLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHEGNA TSVAEFNIII DPEAAHIVFN ESWQVTMVGL DLTHQALATP DATA SEQUENCE PILQRVKEVD TNPARFMLEI MDYYTKIYQS NRYMAAAAVH DPCAVAYVID DATA SEQUENCE PSVMTTERVP VDIELTGKLT LGMTVADFRN PRPEHCHTQV AVKLDFEKFW DATA SEQUENCE GLVLDALERI GDP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 3 K N 1.973 122.367 120.400 -0.011 0.000 2.334 3 K HA 0.433 4.753 4.320 0.000 0.000 0.265 3 K C -1.018 175.572 176.600 -0.017 0.000 1.039 3 K CA -0.279 55.999 56.287 -0.015 0.000 0.920 3 K CB 1.314 33.800 32.500 -0.023 0.000 1.160 3 K HN 0.262 nan 8.250 nan 0.000 0.451 4 K N 3.896 124.283 120.400 -0.021 0.000 2.368 4 K HA 0.283 4.604 4.320 0.000 0.000 0.282 4 K C 0.171 176.740 176.600 -0.052 0.000 1.035 4 K CA -0.075 56.189 56.287 -0.039 0.000 0.973 4 K CB 0.357 32.820 32.500 -0.061 0.000 0.957 4 K HN 0.559 nan 8.250 nan 0.000 0.474 5 I N -0.700 119.840 120.570 -0.050 0.000 3.074 5 I HA 0.551 4.721 4.170 0.000 0.000 0.310 5 I C -1.026 175.057 176.117 -0.056 0.000 1.153 5 I CA -1.278 59.991 61.300 -0.051 0.000 0.993 5 I CB 1.827 39.807 38.000 -0.032 0.000 1.237 5 I HN 0.406 nan 8.210 nan 0.000 0.443 6 I N 3.930 124.466 120.570 -0.057 0.000 2.436 6 I HA 0.363 4.533 4.170 0.000 0.000 0.289 6 I C -1.157 174.934 176.117 -0.043 0.000 1.010 6 I CA -0.755 60.515 61.300 -0.050 0.000 1.098 6 I CB 2.053 40.023 38.000 -0.051 0.000 1.266 6 I HN 0.422 nan 8.210 nan 0.000 0.434 7 L N 6.655 127.857 121.223 -0.034 0.000 2.262 7 L HA 0.425 4.765 4.340 0.000 0.000 0.288 7 L C -0.715 176.138 176.870 -0.029 0.000 1.035 7 L CA 0.114 54.937 54.840 -0.028 0.000 0.820 7 L CB 1.050 43.098 42.059 -0.019 0.000 1.204 7 L HN 0.477 nan 8.230 nan 0.000 0.424 8 D N 4.524 124.908 120.400 -0.028 0.000 2.349 8 D HA 0.596 5.236 4.640 0.000 0.000 0.232 8 D C -0.775 175.516 176.300 -0.016 0.000 1.071 8 D CA -0.181 53.805 54.000 -0.023 0.000 0.832 8 D CB 0.706 41.495 40.800 -0.018 0.000 1.086 8 D HN 0.785 nan 8.370 nan 0.000 0.504 9 C N 2.281 121.571 119.300 -0.017 0.000 3.332 9 C HA 0.750 5.210 4.460 0.000 0.000 0.329 9 C C -1.432 173.548 174.990 -0.018 0.000 1.434 9 C CA -0.885 58.126 59.018 -0.012 0.000 1.314 9 C CB 1.669 29.401 27.740 -0.013 0.000 1.664 9 C HN 0.643 nan 8.230 nan 0.000 0.457 10 D N -1.335 119.054 120.400 -0.019 0.000 2.749 10 D HA 0.317 4.957 4.640 0.000 0.000 0.338 10 D C -2.847 173.412 176.300 -0.068 0.000 1.236 10 D CA -1.523 52.458 54.000 -0.031 0.000 0.845 10 D CB -0.123 40.677 40.800 -0.001 0.000 1.080 10 D HN 0.353 nan 8.370 nan 0.000 0.497 11 P HA 0.089 nan 4.420 nan 0.000 0.241 11 P C 0.365 177.612 177.300 -0.089 0.000 1.093 11 P CA 1.054 64.121 63.100 -0.054 0.000 0.843 11 P CB 0.343 32.031 31.700 -0.020 0.000 0.760 12 G N 1.839 110.538 108.800 -0.168 0.000 3.176 12 G HA2 0.381 4.341 3.960 0.000 0.000 0.272 12 G HA3 0.381 4.341 3.960 0.000 0.000 0.272 12 G C 0.705 175.568 174.900 -0.061 0.000 1.349 12 G CA -0.853 44.079 45.100 -0.279 0.000 0.953 12 G HN 0.295 nan 8.290 nan 0.000 0.559 13 L N 0.320 121.632 121.223 0.147 0.000 1.978 13 L HA -0.131 4.209 4.340 0.000 0.000 0.218 13 L C 2.703 179.455 176.870 -0.197 0.000 1.075 13 L CA 2.215 57.011 54.840 -0.072 0.000 0.767 13 L CB -0.507 41.412 42.059 -0.234 0.000 0.890 13 L HN 0.706 nan 8.230 nan 0.000 0.434 14 D N -0.944 119.302 120.400 -0.257 0.000 2.269 14 D HA -0.190 4.450 4.640 0.000 0.000 0.208 14 D C 1.451 177.740 176.300 -0.018 0.000 0.963 14 D CA 1.081 55.003 54.000 -0.129 0.000 0.864 14 D CB -0.509 40.274 40.800 -0.029 0.000 0.936 14 D HN 0.436 nan 8.370 nan 0.000 0.505 15 D N 1.188 121.576 120.400 -0.021 0.000 2.144 15 D HA -0.089 4.551 4.640 0.000 0.000 0.200 15 D C 2.104 178.417 176.300 0.021 0.000 0.978 15 D CA 1.362 55.362 54.000 0.000 0.000 0.833 15 D CB 0.071 40.857 40.800 -0.024 0.000 0.961 15 D HN 0.312 nan 8.370 nan 0.000 0.470 16 A N 1.111 123.950 122.820 0.032 0.000 1.883 16 A HA -0.166 4.154 4.320 0.000 0.000 0.217 16 A C 2.559 180.203 177.584 0.101 0.000 1.186 16 A CA 1.291 53.388 52.037 0.099 0.000 0.624 16 A CB -0.835 18.263 19.000 0.163 0.000 0.822 16 A HN 0.135 nan 8.150 nan 0.000 0.444 17 V N -0.213 119.738 119.914 0.062 0.000 2.490 17 V HA -0.224 3.896 4.120 0.000 0.000 0.250 17 V C 2.974 179.102 176.094 0.055 0.000 1.061 17 V CA 1.809 64.149 62.300 0.065 0.000 1.064 17 V CB -1.272 30.587 31.823 0.060 0.000 0.670 17 V HN 0.623 nan 8.190 nan 0.000 0.461 18 A N -0.050 122.799 122.820 0.049 0.000 1.969 18 A HA -0.117 4.203 4.320 0.000 0.000 0.218 18 A C 2.184 179.794 177.584 0.043 0.000 1.169 18 A CA 1.608 53.671 52.037 0.043 0.000 0.635 18 A CB -0.446 18.578 19.000 0.040 0.000 0.810 18 A HN 0.512 nan 8.150 nan 0.000 0.445 19 I N -0.406 120.193 120.570 0.049 0.000 2.202 19 I HA -0.247 3.923 4.170 0.000 0.000 0.242 19 I C 2.381 178.548 176.117 0.084 0.000 1.091 19 I CA 1.075 62.404 61.300 0.049 0.000 1.368 19 I CB -0.430 37.589 38.000 0.032 0.000 1.058 19 I HN 0.288 nan 8.210 nan 0.000 0.410 20 L N 0.119 121.403 121.223 0.101 0.000 2.013 20 L HA -0.259 4.081 4.340 0.000 0.000 0.212 20 L C 2.646 179.568 176.870 0.086 0.000 1.073 20 L CA 1.228 56.141 54.840 0.122 0.000 0.753 20 L CB -0.680 41.452 42.059 0.121 0.000 0.890 20 L HN 0.292 nan 8.230 nan 0.000 0.432 21 L N 0.174 121.424 121.223 0.046 0.000 2.046 21 L HA -0.152 4.188 4.340 0.000 0.000 0.208 21 L C 2.567 179.449 176.870 0.020 0.000 1.077 21 L CA 2.016 56.859 54.840 0.006 0.000 0.747 21 L CB -0.667 41.375 42.059 -0.028 0.000 0.896 21 L HN 0.152 nan 8.230 nan 0.000 0.432 22 A N -1.643 121.205 122.820 0.047 0.000 1.969 22 A HA -0.246 4.074 4.320 0.000 0.000 0.218 22 A C 2.240 179.880 177.584 0.092 0.000 1.169 22 A CA 1.608 53.676 52.037 0.051 0.000 0.635 22 A CB -0.887 18.139 19.000 0.044 0.000 0.810 22 A HN 0.711 nan 8.150 nan 0.000 0.445 23 H N -0.366 118.701 119.070 -0.006 0.000 2.294 23 H HA 0.062 4.618 4.556 0.000 0.000 0.306 23 H C 2.226 177.550 175.328 -0.007 0.000 1.065 23 H CA 1.804 57.849 56.048 -0.006 0.000 1.343 23 H CB -0.812 28.949 29.762 -0.002 0.000 1.396 23 H HN 0.272 nan 8.280 nan 0.000 0.506 24 G N 0.710 109.436 108.800 -0.123 0.000 2.422 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 24 G C 1.000 175.828 174.900 -0.119 0.000 1.146 24 G CA 0.321 45.309 45.100 -0.186 0.000 0.769 24 G HN 0.481 nan 8.290 nan 0.000 0.547 25 N N 1.010 119.670 118.700 -0.066 0.000 2.497 25 N HA 0.106 4.847 4.740 0.000 0.000 0.268 25 N C -1.780 173.701 175.510 -0.047 0.000 1.171 25 N CA -1.213 51.805 53.050 -0.053 0.000 0.948 25 N CB 1.821 40.284 38.487 -0.040 0.000 1.069 25 N HN -0.102 nan 8.380 nan 0.000 0.460 26 P HA 0.001 nan 4.420 nan 0.000 0.230 26 P C 0.458 177.743 177.300 -0.025 0.000 1.158 26 P CA 0.747 63.825 63.100 -0.036 0.000 0.769 26 P CB 0.420 32.100 31.700 -0.035 0.000 0.807 27 E N -0.927 119.258 120.200 -0.026 0.000 2.385 27 E HA 0.037 4.387 4.350 0.000 0.000 0.194 27 E C 0.462 177.051 176.600 -0.017 0.000 1.013 27 E CA 0.340 56.726 56.400 -0.023 0.000 0.866 27 E CB -0.007 29.675 29.700 -0.030 0.000 0.832 27 E HN 0.037 nan 8.360 nan 0.000 0.500 28 I N 1.491 122.053 120.570 -0.012 0.000 2.359 28 I HA 0.258 4.428 4.170 0.000 0.000 0.294 28 I C -0.068 176.054 176.117 0.008 0.000 0.987 28 I CA -0.440 60.858 61.300 -0.004 0.000 1.225 28 I CB 1.365 39.366 38.000 0.002 0.000 1.366 28 I HN 0.002 nan 8.210 nan 0.000 0.466 29 E N 5.870 126.074 120.200 0.006 0.000 2.141 29 E HA 0.228 4.578 4.350 0.000 0.000 0.259 29 E C -1.229 175.376 176.600 0.007 0.000 0.883 29 E CA -0.871 55.538 56.400 0.014 0.000 0.744 29 E CB 1.328 31.036 29.700 0.012 0.000 1.150 29 E HN 0.355 nan 8.360 nan 0.000 0.420 30 L N 6.799 128.034 121.223 0.021 0.000 2.454 30 L HA 0.114 4.454 4.340 0.000 0.000 0.284 30 L C 0.669 177.534 176.870 -0.007 0.000 1.139 30 L CA 0.450 55.293 54.840 0.006 0.000 0.911 30 L CB 0.171 42.241 42.059 0.019 0.000 1.262 30 L HN 0.800 nan 8.230 nan 0.000 0.453 31 L N 4.074 125.281 121.223 -0.027 0.000 2.141 31 L HA 0.151 4.491 4.340 0.000 0.000 0.209 31 L C 0.923 177.779 176.870 -0.024 0.000 1.094 31 L CA 0.838 55.659 54.840 -0.030 0.000 0.763 31 L CB -0.511 41.498 42.059 -0.083 0.000 0.908 31 L HN 0.772 nan 8.230 nan 0.000 0.437 32 A N -0.558 122.244 122.820 -0.031 0.000 2.583 32 A HA 0.647 4.967 4.320 0.000 0.000 0.292 32 A C -1.431 176.132 177.584 -0.036 0.000 1.045 32 A CA -0.534 51.485 52.037 -0.031 0.000 0.672 32 A CB 1.018 20.003 19.000 -0.025 0.000 1.283 32 A HN -0.006 nan 8.150 nan 0.000 0.419 33 I N 2.079 122.624 120.570 -0.042 0.000 2.410 33 I HA 0.469 4.639 4.170 0.000 0.000 0.286 33 I C 0.041 176.128 176.117 -0.049 0.000 1.009 33 I CA -0.358 60.915 61.300 -0.046 0.000 1.111 33 I CB 2.204 40.171 38.000 -0.056 0.000 1.262 33 I HN 0.775 nan 8.210 nan 0.000 0.443 34 T N 1.083 115.610 114.554 -0.045 0.000 2.885 34 T HA 0.679 5.029 4.350 0.000 0.000 0.285 34 T C -0.067 174.601 174.700 -0.054 0.000 1.019 34 T CA -0.735 61.334 62.100 -0.052 0.000 1.010 34 T CB 1.858 70.703 68.868 -0.040 0.000 1.022 34 T HN 0.578 nan 8.240 nan 0.000 0.466 35 T N -0.726 113.786 114.554 -0.070 0.000 2.940 35 T HA 0.817 5.167 4.350 0.000 0.000 0.288 35 T C -0.227 174.439 174.700 -0.056 0.000 1.033 35 T CA -0.752 61.311 62.100 -0.061 0.000 1.033 35 T CB 1.289 70.116 68.868 -0.070 0.000 1.079 35 T HN 0.986 nan 8.240 nan 0.000 0.496 36 V N -0.611 119.284 119.914 -0.032 0.000 3.159 36 V HA 0.695 4.815 4.120 0.000 0.000 0.308 36 V C 0.214 176.308 176.094 -0.001 0.000 1.190 36 V CA -1.429 60.862 62.300 -0.014 0.000 1.037 36 V CB 1.306 33.134 31.823 0.008 0.000 1.060 36 V HN 1.016 nan 8.190 nan 0.000 0.437 37 V N 0.275 120.195 119.914 0.010 0.000 3.096 37 V HA 0.856 4.976 4.120 0.000 0.000 0.306 37 V C 1.109 177.235 176.094 0.054 0.000 1.088 37 V CA 1.082 63.396 62.300 0.024 0.000 1.129 37 V CB 0.110 31.948 31.823 0.024 0.000 1.014 37 V HN 1.675 nan 8.190 nan 0.000 0.486 38 G N 1.359 110.217 108.800 0.097 0.000 2.070 38 G HA2 -0.095 3.865 3.960 0.000 0.000 0.076 38 G HA3 -0.095 3.865 3.960 0.000 0.000 0.076 38 G C 0.521 175.600 174.900 0.299 0.000 0.735 38 G CA 0.224 45.456 45.100 0.220 0.000 1.158 38 G HN 0.544 nan 8.290 nan 0.000 0.393 39 N N 0.254 119.044 118.700 0.149 0.000 2.137 39 N HA -0.003 4.738 4.740 0.000 0.000 0.190 39 N C 0.955 176.479 175.510 0.024 0.000 1.017 39 N CA 1.548 54.574 53.050 -0.041 0.000 0.859 39 N CB 0.044 38.300 38.487 -0.385 0.000 1.002 39 N HN 0.228 nan 8.380 nan 0.000 0.428 40 Q N -1.054 118.761 119.800 0.025 0.000 2.857 40 Q HA 0.208 4.548 4.340 0.000 0.000 0.319 40 Q C -0.784 175.232 176.000 0.027 0.000 0.963 40 Q CA -0.487 55.333 55.803 0.028 0.000 0.770 40 Q CB 1.187 29.931 28.738 0.010 0.000 1.492 40 Q HN 0.185 nan 8.270 nan 0.000 0.493 41 T N -1.088 113.475 114.554 0.014 0.000 2.918 41 T HA 0.144 4.494 4.350 0.000 0.000 0.302 41 T C 1.433 176.128 174.700 -0.009 0.000 1.045 41 T CA -0.389 61.715 62.100 0.006 0.000 1.114 41 T CB 0.414 69.281 68.868 -0.000 0.000 0.965 41 T HN 0.516 nan 8.240 nan 0.000 0.540 42 L N 2.368 123.584 121.223 -0.011 0.000 2.103 42 L HA -0.147 4.193 4.340 0.000 0.000 0.215 42 L C 2.641 179.485 176.870 -0.043 0.000 1.080 42 L CA 2.595 57.419 54.840 -0.028 0.000 0.764 42 L CB -1.371 40.671 42.059 -0.028 0.000 0.890 42 L HN 0.964 nan 8.230 nan 0.000 0.435 43 A N -0.816 121.980 122.820 -0.040 0.000 1.845 43 A HA -0.237 4.083 4.320 0.000 0.000 0.215 43 A C 2.319 179.861 177.584 -0.070 0.000 1.195 43 A CA 2.020 54.024 52.037 -0.054 0.000 0.616 43 A CB -0.547 18.426 19.000 -0.045 0.000 0.832 43 A HN 0.511 nan 8.150 nan 0.000 0.443 44 K N -0.538 119.827 120.400 -0.060 0.000 2.032 44 K HA -0.101 4.219 4.320 0.000 0.000 0.209 44 K C 1.861 178.432 176.600 -0.048 0.000 1.048 44 K CA 1.495 57.743 56.287 -0.065 0.000 0.927 44 K CB -0.492 31.986 32.500 -0.036 0.000 0.712 44 K HN 0.256 nan 8.250 nan 0.000 0.441 45 V N 1.298 121.189 119.914 -0.039 0.000 2.407 45 V HA -0.251 3.869 4.120 0.000 0.000 0.248 45 V C 2.078 178.136 176.094 -0.061 0.000 1.055 45 V CA 2.043 64.320 62.300 -0.038 0.000 1.049 45 V CB -0.496 31.305 31.823 -0.037 0.000 0.662 45 V HN 0.442 nan 8.190 nan 0.000 0.455 46 T N -0.759 113.745 114.554 -0.083 0.000 2.812 46 T HA -0.170 4.180 4.350 0.000 0.000 0.264 46 T C 2.029 176.621 174.700 -0.178 0.000 1.042 46 T CA 1.462 63.492 62.100 -0.117 0.000 1.140 46 T CB -0.213 68.589 68.868 -0.111 0.000 0.870 46 T HN 0.408 nan 8.240 nan 0.000 0.445 47 R N 1.221 121.608 120.500 -0.187 0.000 2.081 47 R HA -0.121 4.219 4.340 0.000 0.000 0.235 47 R C 2.072 178.244 176.300 -0.214 0.000 1.131 47 R CA 1.571 57.493 56.100 -0.296 0.000 0.960 47 R CB -0.214 29.956 30.300 -0.216 0.000 0.856 47 R HN 0.255 nan 8.270 nan 0.000 0.436 48 N N 0.728 119.418 118.700 -0.016 0.000 2.120 48 N HA -0.152 4.588 4.740 0.000 0.000 0.188 48 N C 1.616 177.111 175.510 -0.025 0.000 1.024 48 N CA 1.611 54.716 53.050 0.091 0.000 0.852 48 N CB -0.482 38.068 38.487 0.104 0.000 1.003 48 N HN 0.338 nan 8.380 nan 0.000 0.424 49 A N 1.073 123.843 122.820 -0.083 0.000 1.972 49 A HA -0.187 4.134 4.320 0.000 0.000 0.219 49 A C 2.168 179.661 177.584 -0.152 0.000 1.169 49 A CA 1.338 53.318 52.037 -0.096 0.000 0.635 49 A CB -0.510 18.432 19.000 -0.097 0.000 0.810 49 A HN 0.366 nan 8.150 nan 0.000 0.446 50 Q N -1.191 118.445 119.800 -0.274 0.000 2.046 50 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 50 Q C 2.121 177.983 176.000 -0.230 0.000 0.975 50 Q CA 1.326 56.908 55.803 -0.367 0.000 0.836 50 Q CB -0.361 27.889 28.738 -0.814 0.000 0.896 50 Q HN 0.581 nan 8.270 nan 0.000 0.428 51 L N 0.778 121.882 121.223 -0.199 0.000 1.971 51 L HA -0.198 4.142 4.340 0.000 0.000 0.215 51 L C 2.312 179.108 176.870 -0.124 0.000 1.072 51 L CA 2.025 56.907 54.840 0.070 0.000 0.758 51 L CB -0.893 41.241 42.059 0.125 0.000 0.889 51 L HN 0.226 nan 8.230 nan 0.000 0.433 52 V N -0.842 118.981 119.914 -0.152 0.000 2.515 52 V HA -0.108 4.012 4.120 0.000 0.000 0.250 52 V C 2.423 178.431 176.094 -0.144 0.000 1.058 52 V CA 1.639 63.814 62.300 -0.209 0.000 1.064 52 V CB -1.073 30.736 31.823 -0.023 0.000 0.675 52 V HN 0.528 nan 8.190 nan 0.000 0.461 53 A N -0.048 122.704 122.820 -0.114 0.000 1.972 53 A HA -0.183 4.137 4.320 0.000 0.000 0.219 53 A C 1.861 179.386 177.584 -0.100 0.000 1.169 53 A CA 1.986 53.951 52.037 -0.120 0.000 0.635 53 A CB -0.766 18.163 19.000 -0.117 0.000 0.810 53 A HN 0.618 nan 8.150 nan 0.000 0.446 54 D N -0.035 120.327 120.400 -0.063 0.000 2.084 54 D HA -0.071 4.569 4.640 0.000 0.000 0.196 54 D C 1.834 178.092 176.300 -0.071 0.000 0.985 54 D CA 1.018 55.001 54.000 -0.027 0.000 0.826 54 D CB -0.310 40.526 40.800 0.061 0.000 0.978 54 D HN 0.448 nan 8.370 nan 0.000 0.456 55 I N 0.798 121.280 120.570 -0.148 0.000 2.194 55 I HA -0.274 3.896 4.170 0.000 0.000 0.246 55 I C 1.995 178.060 176.117 -0.087 0.000 1.093 55 I CA 1.210 62.398 61.300 -0.188 0.000 1.355 55 I CB -0.157 37.577 38.000 -0.444 0.000 1.046 55 I HN -0.043 nan 8.210 nan 0.000 0.413 56 A N 0.272 123.059 122.820 -0.055 0.000 2.238 56 A HA 0.296 4.616 4.320 0.000 0.000 0.208 56 A C 1.691 179.331 177.584 0.093 0.000 1.177 56 A CA 0.648 52.722 52.037 0.062 0.000 0.804 56 A CB -0.667 18.407 19.000 0.123 0.000 0.823 56 A HN 0.572 nan 8.150 nan 0.000 0.482 57 G N 0.017 108.824 108.800 0.011 0.000 2.295 57 G HA2 -0.234 3.726 3.960 0.000 0.000 0.287 57 G HA3 -0.234 3.726 3.960 0.000 0.000 0.287 57 G C 0.014 174.910 174.900 -0.007 0.000 1.055 57 G CA 0.382 45.496 45.100 0.024 0.000 0.922 57 G HN 0.528 nan 8.290 nan 0.000 0.503 58 I N 1.162 121.632 120.570 -0.168 0.000 2.529 58 I HA 0.473 4.643 4.170 0.000 0.000 0.284 58 I C 0.985 177.026 176.117 -0.126 0.000 1.082 58 I CA 0.507 61.621 61.300 -0.311 0.000 1.406 58 I CB 1.134 38.862 38.000 -0.454 0.000 1.405 58 I HN 0.372 nan 8.210 nan 0.000 0.548 59 T N 0.479 114.989 114.554 -0.074 0.000 2.900 59 T HA 0.607 4.957 4.350 0.000 0.000 0.303 59 T C 0.406 175.094 174.700 -0.019 0.000 1.142 59 T CA -0.130 61.951 62.100 -0.031 0.000 1.007 59 T CB 1.880 70.746 68.868 -0.003 0.000 1.156 59 T HN 1.036 nan 8.240 nan 0.000 0.490 60 G N 0.266 109.058 108.800 -0.014 0.000 2.143 60 G HA2 -0.153 3.807 3.960 0.000 0.000 0.249 60 G HA3 -0.153 3.807 3.960 0.000 0.000 0.249 60 G C -0.106 174.789 174.900 -0.008 0.000 0.981 60 G CA 0.013 45.111 45.100 -0.003 0.000 0.665 60 G HN 1.319 nan 8.290 nan 0.000 0.528 61 V N 2.669 122.567 119.914 -0.027 0.000 2.407 61 V HA 0.538 4.658 4.120 0.000 0.000 0.291 61 V C -1.615 174.458 176.094 -0.036 0.000 1.018 61 V CA -1.481 60.800 62.300 -0.032 0.000 0.842 61 V CB 2.067 33.856 31.823 -0.057 0.000 0.996 61 V HN 0.247 nan 8.190 nan 0.000 0.426 62 P HA 0.388 nan 4.420 nan 0.000 0.276 62 P C -0.805 176.471 177.300 -0.040 0.000 1.230 62 P CA -0.086 62.998 63.100 -0.026 0.000 0.776 62 P CB 1.297 32.990 31.700 -0.012 0.000 0.888 63 I N 2.189 122.729 120.570 -0.050 0.000 2.359 63 I HA 0.412 4.582 4.170 0.000 0.000 0.284 63 I C 0.171 176.250 176.117 -0.065 0.000 1.018 63 I CA -0.717 60.544 61.300 -0.065 0.000 1.173 63 I CB 1.404 39.353 38.000 -0.085 0.000 1.326 63 I HN 0.328 nan 8.210 nan 0.000 0.462 64 A N 5.383 128.165 122.820 -0.064 0.000 2.287 64 A HA 0.842 5.162 4.320 0.000 0.000 0.317 64 A C 0.192 177.708 177.584 -0.113 0.000 1.220 64 A CA -0.474 51.518 52.037 -0.075 0.000 0.835 64 A CB 0.963 19.930 19.000 -0.054 0.000 1.180 64 A HN 0.753 nan 8.150 nan 0.000 0.500 65 A N 2.053 124.791 122.820 -0.137 0.000 2.366 65 A HA 0.690 5.010 4.320 0.000 0.000 0.249 65 A C 0.856 178.241 177.584 -0.331 0.000 1.084 65 A CA 0.493 52.425 52.037 -0.175 0.000 0.794 65 A CB 0.227 19.141 19.000 -0.144 0.000 1.034 65 A HN 1.673 nan 8.150 nan 0.000 0.491 66 G N -1.074 107.535 108.800 -0.318 0.000 3.264 66 G HA2 0.435 4.395 3.960 0.000 0.000 0.168 66 G HA3 0.435 4.395 3.960 0.000 0.000 0.168 66 G C -0.431 174.332 174.900 -0.229 0.000 1.145 66 G CA -0.164 44.646 45.100 -0.484 0.000 0.855 66 G HN 0.947 nan 8.290 nan 0.000 0.629 67 C N 1.755 121.059 119.300 0.006 0.000 2.596 67 C HA 0.230 4.690 4.460 0.000 0.000 0.414 67 C C 1.327 176.338 174.990 0.035 0.000 1.396 67 C CA 0.169 59.243 59.018 0.094 0.000 1.698 67 C CB 0.039 27.843 27.740 0.106 0.000 2.572 67 C HN 0.770 nan 8.230 nan 0.000 0.604 68 D N 0.715 121.140 120.400 0.041 0.000 2.349 68 D HA 0.081 4.721 4.640 0.000 0.000 0.214 68 D C 0.238 176.551 176.300 0.021 0.000 1.063 68 D CA 0.354 54.366 54.000 0.020 0.000 0.847 68 D CB 0.306 41.117 40.800 0.018 0.000 0.933 68 D HN 0.614 nan 8.370 nan 0.000 0.513 69 K N 0.016 120.432 120.400 0.027 0.000 2.536 69 K HA 0.459 4.779 4.320 0.000 0.000 0.269 69 K C -2.928 173.683 176.600 0.018 0.000 0.965 69 K CA -1.819 54.480 56.287 0.019 0.000 0.860 69 K CB 2.657 35.168 32.500 0.019 0.000 1.423 69 K HN -0.213 nan 8.250 nan 0.000 0.438 70 P HA 0.048 nan 4.420 nan 0.000 0.272 70 P C 0.449 177.755 177.300 0.010 0.000 1.240 70 P CA -0.519 62.583 63.100 0.004 0.000 0.791 70 P CB 0.520 32.212 31.700 -0.013 0.000 0.978 71 L N 2.398 123.630 121.223 0.014 0.000 1.990 71 L HA -0.180 4.160 4.340 0.000 0.000 0.213 71 L C 1.735 178.609 176.870 0.006 0.000 1.072 71 L CA 2.306 57.155 54.840 0.015 0.000 0.755 71 L CB -0.805 41.266 42.059 0.020 0.000 0.889 71 L HN 0.211 nan 8.230 nan 0.000 0.432 72 V N -2.985 116.929 119.914 -0.000 0.000 3.250 72 V HA 0.175 4.295 4.120 0.000 0.000 0.240 72 V C 1.185 177.274 176.094 -0.008 0.000 1.275 72 V CA -0.218 62.079 62.300 -0.006 0.000 1.206 72 V CB 0.201 32.017 31.823 -0.011 0.000 0.976 72 V HN 0.148 nan 8.190 nan 0.000 0.467 73 R N 1.110 121.604 120.500 -0.011 0.000 2.649 73 R HA 0.347 4.687 4.340 0.000 0.000 0.270 73 R C 0.129 176.422 176.300 -0.011 0.000 1.105 73 R CA -0.194 55.897 56.100 -0.014 0.000 1.193 73 R CB 0.324 30.610 30.300 -0.023 0.000 1.120 73 R HN 0.080 nan 8.270 nan 0.000 0.561 74 K N 1.292 121.687 120.400 -0.009 0.000 2.185 74 K HA 0.194 4.514 4.320 0.000 0.000 0.271 74 K C 0.319 176.915 176.600 -0.006 0.000 1.013 74 K CA -0.188 56.097 56.287 -0.003 0.000 0.943 74 K CB 0.533 33.034 32.500 0.002 0.000 0.998 74 K HN 0.484 nan 8.250 nan 0.000 0.468 75 I N 2.081 122.652 120.570 0.002 0.000 2.880 75 I HA -0.117 4.054 4.170 0.000 0.000 0.296 75 I C 0.673 176.796 176.117 0.011 0.000 1.220 75 I CA 0.856 62.159 61.300 0.005 0.000 1.435 75 I CB 0.102 38.111 38.000 0.015 0.000 1.339 75 I HN 0.369 nan 8.210 nan 0.000 0.583 76 M N 6.764 126.370 119.600 0.011 0.000 2.206 76 M HA 0.305 4.785 4.480 0.000 0.000 0.272 76 M C -0.644 175.723 176.300 0.112 0.000 1.012 76 M CA -0.377 54.946 55.300 0.038 0.000 0.986 76 M CB 1.728 34.317 32.600 -0.018 0.000 1.740 76 M HN 0.755 nan 8.290 nan 0.000 0.472 77 T N 1.038 115.700 114.554 0.180 0.000 2.905 77 T HA 0.882 5.232 4.350 0.000 0.000 0.283 77 T C -0.039 174.856 174.700 0.326 0.000 1.031 77 T CA -0.501 61.762 62.100 0.272 0.000 1.002 77 T CB 1.934 70.881 68.868 0.131 0.000 1.200 77 T HN 0.701 nan 8.240 nan 0.000 0.560 78 A N -0.091 122.857 122.820 0.213 0.000 2.956 78 A HA 0.660 4.980 4.320 0.000 0.000 0.294 78 A C 1.555 179.184 177.584 0.077 0.000 0.993 78 A CA -0.126 51.943 52.037 0.053 0.000 1.032 78 A CB -0.712 18.047 19.000 -0.403 0.000 1.129 78 A HN 1.116 nan 8.150 nan 0.000 0.505 79 G N -0.905 107.900 108.800 0.007 0.000 2.498 79 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 79 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 79 G C 1.018 175.901 174.900 -0.027 0.000 1.119 79 G CA 1.168 46.256 45.100 -0.019 0.000 0.766 79 G HN 0.797 nan 8.290 nan 0.000 0.552 80 H N -0.719 118.394 119.070 0.072 0.000 2.547 80 H HA 0.154 4.710 4.556 0.000 0.000 0.272 80 H C 2.032 177.352 175.328 -0.014 0.000 0.989 80 H CA 0.129 56.196 56.048 0.031 0.000 1.214 80 H CB 0.391 30.156 29.762 0.004 0.000 1.389 80 H HN 0.279 nan 8.280 nan 0.000 0.577 81 I N -0.714 119.895 120.570 0.066 0.000 3.039 81 I HA -0.081 4.089 4.170 0.000 0.000 0.270 81 I C 1.192 177.250 176.117 -0.098 0.000 1.150 81 I CA 1.023 62.259 61.300 -0.106 0.000 1.448 81 I CB -0.551 37.297 38.000 -0.253 0.000 1.197 81 I HN 0.418 nan 8.210 nan 0.000 0.450 82 H N 1.237 120.419 119.070 0.186 0.000 2.520 82 H HA 0.423 4.980 4.556 0.000 0.000 0.284 82 H C 1.011 176.466 175.328 0.212 0.000 1.037 82 H CA 0.657 56.842 56.048 0.227 0.000 1.168 82 H CB 0.548 30.364 29.762 0.091 0.000 1.497 82 H HN 0.334 nan 8.280 nan 0.000 0.547 83 G N 1.570 110.574 108.800 0.340 0.000 2.828 83 G HA2 -0.305 3.655 3.960 0.000 0.000 0.463 83 G HA3 -0.305 3.655 3.960 0.000 0.000 0.463 83 G C 0.609 175.585 174.900 0.127 0.000 1.394 83 G CA 0.150 45.392 45.100 0.237 0.000 0.862 83 G HN 0.400 nan 8.290 nan 0.000 0.540 84 E N -0.340 119.913 120.200 0.088 0.000 2.072 84 E HA -0.113 4.237 4.350 0.000 0.000 0.191 84 E C 2.777 179.411 176.600 0.056 0.000 0.985 84 E CA 1.890 58.322 56.400 0.053 0.000 0.801 84 E CB -0.208 29.520 29.700 0.045 0.000 0.750 84 E HN 0.870 nan 8.360 nan 0.000 0.452 85 S N -1.074 114.674 115.700 0.081 0.000 2.474 85 S HA 0.019 4.489 4.470 0.000 0.000 0.235 85 S C 1.733 176.406 174.600 0.121 0.000 0.997 85 S CA 0.992 59.264 58.200 0.120 0.000 0.949 85 S CB 0.000 63.359 63.200 0.265 0.000 0.766 85 S HN 0.554 nan 8.310 nan 0.000 0.517 86 G N 0.669 109.533 108.800 0.106 0.000 2.284 86 G HA2 -0.318 3.642 3.960 0.000 0.000 0.247 86 G HA3 -0.318 3.642 3.960 0.000 0.000 0.247 86 G C 0.413 175.379 174.900 0.110 0.000 1.012 86 G CA 0.536 45.694 45.100 0.098 0.000 0.618 86 G HN 0.620 nan 8.290 nan 0.000 0.521 87 M N 1.785 121.454 119.600 0.115 0.000 2.866 87 M HA 0.536 5.017 4.480 0.000 0.000 0.319 87 M C 1.631 177.892 176.300 -0.064 0.000 1.244 87 M CA 0.557 55.903 55.300 0.076 0.000 0.974 87 M CB -0.433 32.244 32.600 0.129 0.000 1.291 87 M HN 1.571 nan 8.290 nan 0.000 0.513 88 G N 0.573 109.287 108.800 -0.143 0.000 3.024 88 G HA2 -0.408 3.552 3.960 0.000 0.000 0.339 88 G HA3 -0.408 3.552 3.960 0.000 0.000 0.339 88 G C 0.560 175.034 174.900 -0.710 0.000 1.200 88 G CA 1.073 45.742 45.100 -0.718 0.000 0.968 88 G HN 0.895 nan 8.290 nan 0.000 0.593 89 T N -1.727 112.480 114.554 -0.577 0.000 3.571 89 T HA 0.581 4.931 4.350 0.000 0.000 0.292 89 T C 0.094 174.704 174.700 -0.150 0.000 0.994 89 T CA 0.556 62.472 62.100 -0.306 0.000 0.996 89 T CB 0.124 68.838 68.868 -0.258 0.000 1.185 89 T HN 1.820 nan 8.240 nan 0.000 0.482 90 V N -0.825 119.000 119.914 -0.148 0.000 2.716 90 V HA 0.989 5.109 4.120 0.000 0.000 0.304 90 V C 0.191 176.121 176.094 -0.274 0.000 1.053 90 V CA -1.271 60.937 62.300 -0.153 0.000 0.984 90 V CB 1.011 32.785 31.823 -0.082 0.000 1.021 90 V HN 0.588 nan 8.190 nan 0.000 0.467 91 A N 3.192 125.889 122.820 -0.205 0.000 2.301 91 A HA 0.802 5.122 4.320 0.000 0.000 0.312 91 A C -0.892 176.559 177.584 -0.221 0.000 1.182 91 A CA -0.544 51.434 52.037 -0.099 0.000 0.826 91 A CB 0.373 19.361 19.000 -0.019 0.000 1.134 91 A HN 0.852 nan 8.150 nan 0.000 0.501 92 Y N 2.150 122.463 120.300 0.021 0.000 2.354 92 Y HA 0.488 5.038 4.550 0.000 0.000 0.322 92 Y C -1.312 174.509 175.900 -0.131 0.000 1.253 92 Y CA -1.849 56.255 58.100 0.006 0.000 1.272 92 Y CB 0.310 38.833 38.460 0.105 0.000 1.255 92 Y HN 0.556 nan 8.280 nan 0.000 0.500 93 P HA 0.208 nan 4.420 nan 0.000 0.276 93 P C -0.079 177.019 177.300 -0.337 0.000 1.261 93 P CA -0.184 62.755 63.100 -0.269 0.000 0.800 93 P CB 1.209 32.694 31.700 -0.358 0.000 1.066 94 A N 0.213 122.891 122.820 -0.236 0.000 1.898 94 A HA -0.090 4.230 4.320 0.000 0.000 0.216 94 A C 1.016 178.450 177.584 -0.251 0.000 1.181 94 A CA 1.376 53.302 52.037 -0.185 0.000 0.620 94 A CB -0.537 18.396 19.000 -0.111 0.000 0.819 94 A HN 0.739 nan 8.150 nan 0.000 0.442 95 E N -2.166 117.847 120.200 -0.312 0.000 2.356 95 E HA 0.556 4.906 4.350 0.000 0.000 0.275 95 E C -1.768 174.618 176.600 -0.357 0.000 0.904 95 E CA -0.776 55.465 56.400 -0.264 0.000 0.757 95 E CB 1.316 30.953 29.700 -0.105 0.000 1.232 95 E HN 0.183 nan 8.360 nan 0.000 0.442 96 F N 2.011 121.960 119.950 -0.001 0.000 2.422 96 F HA 0.354 4.881 4.527 0.000 0.000 0.333 96 F C 1.312 177.103 175.800 -0.015 0.000 1.095 96 F CA -0.457 57.538 58.000 -0.007 0.000 1.038 96 F CB 1.398 40.396 39.000 -0.004 0.000 1.156 96 F HN 0.448 nan 8.300 nan 0.000 0.483 97 K N 0.540 121.037 120.400 0.162 0.000 2.116 97 K HA 0.008 4.329 4.320 0.000 0.000 0.203 97 K C 0.202 176.847 176.600 0.076 0.000 1.052 97 K CA 0.713 57.047 56.287 0.080 0.000 0.952 97 K CB -0.002 32.523 32.500 0.042 0.000 0.729 97 K HN 0.450 nan 8.250 nan 0.000 0.446 98 N N 1.936 120.687 118.700 0.086 0.000 2.472 98 N HA 0.080 4.820 4.740 0.000 0.000 0.277 98 N C -0.686 174.840 175.510 0.026 0.000 1.081 98 N CA 0.132 53.197 53.050 0.026 0.000 0.973 98 N CB 1.046 39.521 38.487 -0.021 0.000 1.105 98 N HN -0.063 nan 8.380 nan 0.000 0.470 99 K N 1.082 121.486 120.400 0.006 0.000 2.156 99 K HA 0.368 4.688 4.320 0.000 0.000 0.250 99 K C -0.347 176.234 176.600 -0.032 0.000 0.955 99 K CA -0.809 55.479 56.287 0.002 0.000 0.855 99 K CB 1.836 34.345 32.500 0.015 0.000 1.101 99 K HN 0.162 nan 8.250 nan 0.000 0.434 100 V N 2.590 122.478 119.914 -0.043 0.000 2.521 100 V HA -0.044 4.076 4.120 0.000 0.000 0.286 100 V C 1.088 177.161 176.094 -0.034 0.000 1.034 100 V CA -0.158 62.109 62.300 -0.055 0.000 1.045 100 V CB 0.368 32.152 31.823 -0.064 0.000 0.974 100 V HN 0.659 nan 8.190 nan 0.000 0.480 101 D N 3.093 123.472 120.400 -0.034 0.000 2.346 101 D HA -0.049 4.591 4.640 0.000 0.000 0.236 101 D C 1.017 177.309 176.300 -0.012 0.000 1.259 101 D CA 0.186 54.175 54.000 -0.019 0.000 0.898 101 D CB 0.947 41.736 40.800 -0.018 0.000 1.178 101 D HN 0.772 nan 8.370 nan 0.000 0.457 102 E N 0.354 120.554 120.200 -0.000 0.000 2.122 102 E HA -0.038 4.312 4.350 0.000 0.000 0.190 102 E C 0.346 176.959 176.600 0.021 0.000 0.977 102 E CA 0.247 56.652 56.400 0.009 0.000 0.820 102 E CB 0.379 30.086 29.700 0.012 0.000 0.770 102 E HN 0.300 nan 8.360 nan 0.000 0.462 103 R N 0.517 121.032 120.500 0.025 0.000 2.679 103 R HA 0.075 4.416 4.340 0.000 0.000 0.269 103 R C 0.319 176.658 176.300 0.064 0.000 1.076 103 R CA -0.258 55.871 56.100 0.050 0.000 1.160 103 R CB 0.384 30.711 30.300 0.045 0.000 1.054 103 R HN 0.176 nan 8.270 nan 0.000 0.507 104 H N 1.094 120.165 119.070 0.002 0.000 2.610 104 H HA 0.076 4.632 4.556 0.000 0.000 0.336 104 H C 0.682 176.013 175.328 0.004 0.000 1.087 104 H CA 0.344 56.392 56.048 0.002 0.000 1.405 104 H CB 1.504 31.268 29.762 0.004 0.000 1.460 104 H HN 0.767 nan 8.280 nan 0.000 0.538 105 A N 4.960 127.689 122.820 -0.152 0.000 1.927 105 A HA -0.191 4.129 4.320 0.000 0.000 0.220 105 A C 2.554 180.212 177.584 0.124 0.000 1.185 105 A CA 1.993 54.007 52.037 -0.038 0.000 0.639 105 A CB -0.848 18.076 19.000 -0.127 0.000 0.820 105 A HN 0.568 nan 8.150 nan 0.000 0.451 106 V N 0.827 120.964 119.914 0.371 0.000 2.392 106 V HA -0.271 3.849 4.120 0.000 0.000 0.249 106 V C 2.289 178.472 176.094 0.148 0.000 1.059 106 V CA 2.173 64.626 62.300 0.257 0.000 1.051 106 V CB -0.845 31.112 31.823 0.223 0.000 0.658 106 V HN 0.599 nan 8.190 nan 0.000 0.455 107 N N -0.218 118.577 118.700 0.158 0.000 2.250 107 N HA -0.075 4.665 4.740 0.000 0.000 0.181 107 N C 1.737 177.291 175.510 0.073 0.000 1.017 107 N CA 1.049 54.150 53.050 0.085 0.000 0.866 107 N CB -0.292 38.239 38.487 0.072 0.000 0.985 107 N HN 0.356 nan 8.380 nan 0.000 0.429 108 L N 1.910 123.179 121.223 0.076 0.000 2.012 108 L HA -0.037 4.303 4.340 0.000 0.000 0.210 108 L C 2.012 178.911 176.870 0.048 0.000 1.073 108 L CA 1.310 56.181 54.840 0.051 0.000 0.748 108 L CB -0.770 41.309 42.059 0.033 0.000 0.891 108 L HN 0.066 nan 8.230 nan 0.000 0.431 109 I N -0.729 119.871 120.570 0.051 0.000 2.163 109 I HA -0.353 3.817 4.170 0.000 0.000 0.243 109 I C 2.426 178.576 176.117 0.056 0.000 1.085 109 I CA 1.733 63.061 61.300 0.045 0.000 1.347 109 I CB -0.306 37.727 38.000 0.055 0.000 1.044 109 I HN 0.261 nan 8.210 nan 0.000 0.408 110 I N 0.064 120.672 120.570 0.063 0.000 2.315 110 I HA -0.290 3.880 4.170 0.000 0.000 0.248 110 I C 2.253 178.406 176.117 0.059 0.000 1.117 110 I CA 1.199 62.535 61.300 0.059 0.000 1.404 110 I CB -0.503 37.527 38.000 0.049 0.000 1.071 110 I HN 0.285 nan 8.210 nan 0.000 0.419 111 D N 1.104 121.539 120.400 0.058 0.000 2.078 111 D HA -0.150 4.490 4.640 0.000 0.000 0.193 111 D C 2.379 178.735 176.300 0.094 0.000 0.990 111 D CA 1.453 55.492 54.000 0.064 0.000 0.827 111 D CB -0.059 40.776 40.800 0.057 0.000 0.975 111 D HN 0.237 nan 8.370 nan 0.000 0.451 112 L N 0.372 121.650 121.223 0.092 0.000 2.012 112 L HA -0.184 4.156 4.340 0.000 0.000 0.210 112 L C 2.709 179.660 176.870 0.136 0.000 1.073 112 L CA 0.721 55.635 54.840 0.124 0.000 0.748 112 L CB -0.488 41.573 42.059 0.002 0.000 0.891 112 L HN -0.045 nan 8.230 nan 0.000 0.431 113 V N -0.765 119.190 119.914 0.068 0.000 2.407 113 V HA -0.269 3.851 4.120 0.000 0.000 0.248 113 V C 2.500 178.655 176.094 0.102 0.000 1.055 113 V CA 1.439 63.781 62.300 0.070 0.000 1.049 113 V CB -0.404 31.458 31.823 0.066 0.000 0.662 113 V HN 0.380 nan 8.190 nan 0.000 0.455 114 M N 0.629 120.284 119.600 0.092 0.000 2.288 114 M HA -0.037 4.444 4.480 0.000 0.000 0.266 114 M C 2.392 178.739 176.300 0.078 0.000 1.072 114 M CA 1.862 57.206 55.300 0.073 0.000 1.132 114 M CB -1.233 31.398 32.600 0.051 0.000 1.386 114 M HN 0.620 nan 8.290 nan 0.000 0.432 115 S N -1.522 114.243 115.700 0.108 0.000 2.496 115 S HA 0.003 4.473 4.470 0.000 0.000 0.224 115 S C 0.703 175.317 174.600 0.022 0.000 0.996 115 S CA 0.014 58.250 58.200 0.059 0.000 0.927 115 S CB -0.401 62.819 63.200 0.034 0.000 0.774 115 S HN 0.407 nan 8.310 nan 0.000 0.524 116 H N 1.520 120.599 119.070 0.016 0.000 2.499 116 H HA 0.526 5.082 4.556 0.000 0.000 0.352 116 H C 0.236 175.573 175.328 0.015 0.000 1.237 116 H CA -0.601 55.456 56.048 0.015 0.000 1.343 116 H CB 0.367 30.139 29.762 0.015 0.000 1.578 116 H HN 0.123 nan 8.280 nan 0.000 0.577 117 E N 1.696 121.983 120.200 0.145 0.000 2.398 117 E HA 0.085 4.435 4.350 0.000 0.000 0.263 117 E C -2.164 174.487 176.600 0.084 0.000 1.046 117 E CA -1.441 55.009 56.400 0.083 0.000 0.908 117 E CB 0.100 29.838 29.700 0.062 0.000 0.963 117 E HN 0.398 nan 8.360 nan 0.000 0.431 118 P HA -0.067 nan 4.420 nan 0.000 0.266 118 P C -0.383 176.946 177.300 0.048 0.000 1.195 118 P CA 0.419 63.551 63.100 0.053 0.000 0.768 118 P CB 0.425 32.149 31.700 0.041 0.000 0.838 119 K N -0.100 120.329 120.400 0.048 0.000 3.117 119 K HA -0.151 4.169 4.320 0.000 0.000 0.269 119 K C 0.680 177.298 176.600 0.029 0.000 1.098 119 K CA 1.572 57.883 56.287 0.039 0.000 0.785 119 K CB -2.829 29.693 32.500 0.036 0.000 1.242 119 K HN 0.748 nan 8.250 nan 0.000 0.491 120 T N -3.360 111.211 114.554 0.028 0.000 2.975 120 T HA 0.366 4.716 4.350 0.000 0.000 0.257 120 T C 0.825 175.518 174.700 -0.013 0.000 1.003 120 T CA -0.278 61.833 62.100 0.019 0.000 0.932 120 T CB 0.372 69.267 68.868 0.046 0.000 1.087 120 T HN 0.213 nan 8.240 nan 0.000 0.512 121 I N 2.915 123.468 120.570 -0.027 0.000 2.412 121 I HA 0.481 4.651 4.170 0.000 0.000 0.296 121 I C -0.078 176.009 176.117 -0.049 0.000 0.987 121 I CA -0.914 60.348 61.300 -0.063 0.000 1.180 121 I CB 2.092 40.030 38.000 -0.103 0.000 1.340 121 I HN 0.182 nan 8.210 nan 0.000 0.455 122 T N 5.671 120.190 114.554 -0.058 0.000 2.807 122 T HA 0.625 4.975 4.350 0.000 0.000 0.279 122 T C -0.624 174.021 174.700 -0.092 0.000 0.993 122 T CA -0.709 61.349 62.100 -0.071 0.000 0.970 122 T CB 1.042 69.881 68.868 -0.048 0.000 0.950 122 T HN 0.357 nan 8.240 nan 0.000 0.441 123 L N 3.528 124.665 121.223 -0.143 0.000 2.326 123 L HA 0.605 4.945 4.340 0.000 0.000 0.278 123 L C -0.397 176.387 176.870 -0.144 0.000 1.092 123 L CA -1.043 53.707 54.840 -0.150 0.000 0.810 123 L CB 1.653 43.580 42.059 -0.220 0.000 1.153 123 L HN 0.507 nan 8.230 nan 0.000 0.439 124 V N 4.204 124.060 119.914 -0.097 0.000 2.315 124 V HA 0.270 4.390 4.120 0.000 0.000 0.265 124 V C -2.360 173.699 176.094 -0.059 0.000 1.019 124 V CA -1.373 60.883 62.300 -0.074 0.000 0.824 124 V CB 1.120 32.921 31.823 -0.037 0.000 1.072 124 V HN 0.586 nan 8.190 nan 0.000 0.448 125 P HA 0.354 nan 4.420 nan 0.000 0.286 125 P C 0.523 177.811 177.300 -0.019 0.000 1.269 125 P CA -0.070 63.005 63.100 -0.042 0.000 0.787 125 P CB 1.029 32.699 31.700 -0.050 0.000 0.920 126 T N -0.406 114.149 114.554 0.001 0.000 3.393 126 T HA 0.563 4.913 4.350 0.000 0.000 0.298 126 T C 0.440 175.164 174.700 0.039 0.000 1.004 126 T CA -0.384 61.728 62.100 0.020 0.000 0.956 126 T CB -0.420 68.461 68.868 0.022 0.000 1.182 126 T HN 0.398 nan 8.240 nan 0.000 0.497 127 G N -0.097 108.729 108.800 0.042 0.000 3.135 127 G HA2 0.691 4.651 3.960 0.000 0.000 0.278 127 G HA3 0.691 4.651 3.960 0.000 0.000 0.278 127 G C 0.027 174.968 174.900 0.069 0.000 1.302 127 G CA -0.385 44.756 45.100 0.068 0.000 0.880 127 G HN 0.458 nan 8.290 nan 0.000 0.574 128 G N -1.104 107.733 108.800 0.062 0.000 2.544 128 G HA2 0.407 4.367 3.960 0.000 0.000 0.242 128 G HA3 0.407 4.367 3.960 0.000 0.000 0.242 128 G C 0.551 175.476 174.900 0.042 0.000 1.247 128 G CA -0.547 44.572 45.100 0.031 0.000 0.840 128 G HN 0.463 nan 8.290 nan 0.000 0.578 129 L N 1.646 122.903 121.223 0.055 0.000 2.645 129 L HA 0.036 4.376 4.340 0.000 0.000 0.234 129 L C 2.530 179.448 176.870 0.080 0.000 1.165 129 L CA -0.009 54.876 54.840 0.076 0.000 0.944 129 L CB -0.555 41.574 42.059 0.116 0.000 1.149 129 L HN 0.620 nan 8.230 nan 0.000 0.446 130 T N -0.408 114.183 114.554 0.061 0.000 2.607 130 T HA -0.195 4.155 4.350 0.000 0.000 0.267 130 T C 1.694 176.443 174.700 0.081 0.000 1.049 130 T CA 1.794 63.932 62.100 0.065 0.000 1.162 130 T CB -0.186 68.711 68.868 0.050 0.000 0.863 130 T HN 0.381 nan 8.240 nan 0.000 0.424 131 N N 1.133 119.879 118.700 0.078 0.000 2.166 131 N HA -0.029 4.711 4.740 0.000 0.000 0.186 131 N C 1.813 177.386 175.510 0.105 0.000 1.019 131 N CA 0.808 53.916 53.050 0.095 0.000 0.856 131 N CB -0.406 38.121 38.487 0.068 0.000 0.993 131 N HN 0.309 nan 8.380 nan 0.000 0.426 132 I N 1.035 121.668 120.570 0.105 0.000 2.315 132 I HA -0.101 4.069 4.170 0.000 0.000 0.248 132 I C 2.278 178.517 176.117 0.203 0.000 1.117 132 I CA 0.552 61.944 61.300 0.153 0.000 1.404 132 I CB -1.562 36.515 38.000 0.128 0.000 1.071 132 I HN -0.000 nan 8.210 nan 0.000 0.419 133 A N 1.013 123.931 122.820 0.163 0.000 1.873 133 A HA -0.161 4.160 4.320 0.000 0.000 0.215 133 A C 2.364 180.003 177.584 0.093 0.000 1.186 133 A CA 1.320 53.441 52.037 0.140 0.000 0.616 133 A CB -0.458 18.615 19.000 0.122 0.000 0.823 133 A HN 0.219 nan 8.150 nan 0.000 0.442 134 M N -0.216 119.434 119.600 0.083 0.000 2.073 134 M HA -0.224 4.257 4.480 0.000 0.000 0.258 134 M C 2.582 178.912 176.300 0.051 0.000 1.070 134 M CA 1.900 57.234 55.300 0.056 0.000 1.103 134 M CB -1.536 31.101 32.600 0.061 0.000 1.321 134 M HN 0.498 nan 8.290 nan 0.000 0.405 135 A N 0.268 123.136 122.820 0.080 0.000 1.892 135 A HA -0.093 4.227 4.320 0.000 0.000 0.218 135 A C 2.406 180.023 177.584 0.055 0.000 1.188 135 A CA 2.558 54.642 52.037 0.077 0.000 0.631 135 A CB -1.048 18.019 19.000 0.113 0.000 0.822 135 A HN 0.549 nan 8.150 nan 0.000 0.447 136 A N -1.133 121.724 122.820 0.062 0.000 2.019 136 A HA -0.115 4.205 4.320 0.000 0.000 0.219 136 A C 2.239 179.783 177.584 -0.067 0.000 1.164 136 A CA 1.360 53.370 52.037 -0.045 0.000 0.644 136 A CB -0.346 18.568 19.000 -0.142 0.000 0.805 136 A HN 0.443 nan 8.150 nan 0.000 0.449 137 R N -1.369 119.116 120.500 -0.025 0.000 2.100 137 R HA 0.061 4.401 4.340 0.000 0.000 0.220 137 R C 1.973 178.257 176.300 -0.026 0.000 1.091 137 R CA 0.915 56.997 56.100 -0.031 0.000 0.986 137 R CB -0.909 29.383 30.300 -0.012 0.000 0.888 137 R HN 0.504 nan 8.270 nan 0.000 0.444 138 L N 1.398 122.613 121.223 -0.014 0.000 2.093 138 L HA -0.083 4.257 4.340 0.000 0.000 0.208 138 L C 0.265 177.126 176.870 -0.015 0.000 1.085 138 L CA 1.710 56.541 54.840 -0.015 0.000 0.755 138 L CB -0.072 41.979 42.059 -0.012 0.000 0.904 138 L HN -0.000 nan 8.230 nan 0.000 0.435 139 E N -0.650 119.542 120.200 -0.013 0.000 2.761 139 E HA 0.252 4.602 4.350 0.000 0.000 0.266 139 E C -2.090 174.492 176.600 -0.031 0.000 1.097 139 E CA -2.226 54.166 56.400 -0.014 0.000 0.773 139 E CB 0.791 30.493 29.700 0.004 0.000 1.453 139 E HN 0.038 nan 8.360 nan 0.000 0.388 140 P HA -0.149 nan 4.420 nan 0.000 0.226 140 P C 0.766 178.016 177.300 -0.083 0.000 1.146 140 P CA 0.587 63.633 63.100 -0.091 0.000 0.773 140 P CB 0.316 31.962 31.700 -0.090 0.000 0.772 141 R N 0.109 120.583 120.500 -0.043 0.000 2.235 141 R HA -0.007 4.333 4.340 0.000 0.000 0.213 141 R C 2.452 178.749 176.300 -0.005 0.000 1.059 141 R CA 0.757 56.842 56.100 -0.025 0.000 0.997 141 R CB -0.718 29.577 30.300 -0.009 0.000 0.884 141 R HN 0.352 nan 8.270 nan 0.000 0.462 142 I N -1.662 118.912 120.570 0.006 0.000 2.676 142 I HA -0.123 4.047 4.170 0.000 0.000 0.259 142 I C 2.124 178.300 176.117 0.098 0.000 1.194 142 I CA 0.877 62.216 61.300 0.064 0.000 1.473 142 I CB -0.348 37.715 38.000 0.105 0.000 1.096 142 I HN -0.071 nan 8.210 nan 0.000 0.443 143 V N 0.691 120.578 119.914 -0.045 0.000 2.490 143 V HA -0.211 3.909 4.120 0.000 0.000 0.250 143 V C 1.863 177.997 176.094 0.067 0.000 1.061 143 V CA 2.246 64.485 62.300 -0.101 0.000 1.064 143 V CB -0.832 30.575 31.823 -0.693 0.000 0.670 143 V HN 0.399 nan 8.190 nan 0.000 0.461 144 D N -0.044 120.364 120.400 0.014 0.000 2.323 144 D HA 0.022 4.662 4.640 0.000 0.000 0.209 144 D C 2.321 178.663 176.300 0.069 0.000 0.973 144 D CA 0.776 54.799 54.000 0.037 0.000 0.874 144 D CB 0.010 40.811 40.800 0.002 0.000 0.930 144 D HN 0.553 nan 8.370 nan 0.000 0.521 145 R N 0.108 120.657 120.500 0.083 0.000 2.189 145 R HA 0.118 4.458 4.340 0.000 0.000 0.203 145 R C 0.712 177.069 176.300 0.094 0.000 1.012 145 R CA -0.008 56.140 56.100 0.079 0.000 1.015 145 R CB 0.485 30.828 30.300 0.071 0.000 0.938 145 R HN -0.056 nan 8.270 nan 0.000 0.472 146 V N 2.489 122.490 119.914 0.145 0.000 2.673 146 V HA -0.093 4.027 4.120 0.000 0.000 0.303 146 V C 1.586 177.730 176.094 0.083 0.000 1.046 146 V CA 0.482 62.854 62.300 0.120 0.000 1.126 146 V CB 1.325 33.265 31.823 0.195 0.000 0.934 146 V HN 0.224 nan 8.190 nan 0.000 0.487 147 K N 3.306 123.724 120.400 0.030 0.000 2.001 147 K HA -0.069 4.251 4.320 0.000 0.000 0.208 147 K C 0.596 177.204 176.600 0.014 0.000 1.048 147 K CA 1.738 58.039 56.287 0.023 0.000 0.932 147 K CB 0.240 32.743 32.500 0.005 0.000 0.715 147 K HN 0.945 nan 8.250 nan 0.000 0.437 148 E N -1.944 118.231 120.200 -0.042 0.000 2.403 148 E HA 0.205 4.555 4.350 0.000 0.000 0.280 148 E C -1.594 174.865 176.600 -0.234 0.000 1.101 148 E CA -1.036 55.302 56.400 -0.102 0.000 0.856 148 E CB 1.286 30.962 29.700 -0.041 0.000 1.303 148 E HN -0.137 nan 8.360 nan 0.000 0.441 149 V N 1.211 120.901 119.914 -0.374 0.000 2.417 149 V HA 0.487 4.607 4.120 0.000 0.000 0.291 149 V C -0.682 175.227 176.094 -0.309 0.000 1.024 149 V CA -0.740 61.284 62.300 -0.459 0.000 0.861 149 V CB 1.530 32.861 31.823 -0.821 0.000 0.985 149 V HN 0.541 nan 8.190 nan 0.000 0.436 150 V N 6.566 126.349 119.914 -0.219 0.000 2.357 150 V HA 0.487 4.608 4.120 0.000 0.000 0.281 150 V C -0.417 175.585 176.094 -0.153 0.000 1.015 150 V CA -0.443 61.752 62.300 -0.175 0.000 0.827 150 V CB 1.258 33.046 31.823 -0.058 0.000 1.018 150 V HN 0.780 nan 8.190 nan 0.000 0.432 151 L N 2.197 123.318 121.223 -0.170 0.000 2.322 151 L HA 0.813 5.153 4.340 0.000 0.000 0.269 151 L C -0.382 176.452 176.870 -0.060 0.000 1.012 151 L CA -0.675 54.101 54.840 -0.106 0.000 0.815 151 L CB 1.678 43.670 42.059 -0.111 0.000 1.295 151 L HN 0.498 nan 8.230 nan 0.000 0.438 152 M N 2.410 121.999 119.600 -0.019 0.000 2.061 152 M HA 0.750 5.230 4.480 0.000 0.000 0.346 152 M C -0.387 175.928 176.300 0.024 0.000 1.112 152 M CA 0.064 55.365 55.300 0.003 0.000 1.021 152 M CB -0.098 32.518 32.600 0.027 0.000 1.530 152 M HN 1.040 nan 8.290 nan 0.000 0.437 153 G N 2.281 111.099 108.800 0.030 0.000 2.377 153 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 153 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 153 G C -0.656 174.280 174.900 0.060 0.000 1.547 153 G CA 0.314 45.445 45.100 0.052 0.000 0.833 153 G HN 1.238 nan 8.290 nan 0.000 0.583 154 G N -1.205 107.615 108.800 0.033 0.000 2.660 154 G HA2 0.588 4.548 3.960 0.000 0.000 0.215 154 G HA3 0.588 4.548 3.960 0.000 0.000 0.215 154 G C 0.418 175.305 174.900 -0.022 0.000 1.345 154 G CA 0.796 45.903 45.100 0.013 0.000 0.877 154 G HN 2.847 nan 8.290 nan 0.000 0.549 155 G N -2.365 106.421 108.800 -0.025 0.000 1.824 155 G HA2 0.601 4.561 3.960 0.000 0.000 0.294 155 G HA3 0.601 4.561 3.960 0.000 0.000 0.294 155 G C 0.022 174.890 174.900 -0.054 0.000 1.796 155 G CA 0.395 45.436 45.100 -0.098 0.000 0.919 155 G HN 2.107 nan 8.290 nan 0.000 0.595 156 Y N -0.361 119.954 120.300 0.025 0.000 2.421 156 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 156 Y C 1.433 177.396 175.900 0.106 0.000 1.136 156 Y CA 1.510 59.620 58.100 0.017 0.000 1.255 156 Y CB 0.045 38.507 38.460 0.004 0.000 0.991 156 Y HN 0.630 nan 8.280 nan 0.000 0.552 157 H N -0.745 118.255 119.070 -0.116 0.000 3.182 157 H HA 0.395 4.951 4.556 0.000 0.000 0.254 157 H C -0.501 174.808 175.328 -0.033 0.000 1.197 157 H CA -0.323 55.733 56.048 0.013 0.000 1.061 157 H CB 0.776 30.576 29.762 0.062 0.000 1.722 157 H HN 0.290 nan 8.280 nan 0.000 0.662 158 E N 0.125 120.352 120.200 0.045 0.000 2.429 158 E HA 0.570 4.920 4.350 0.000 0.000 0.276 158 E C -0.663 175.970 176.600 0.055 0.000 0.953 158 E CA -0.984 55.454 56.400 0.064 0.000 0.787 158 E CB 3.062 32.810 29.700 0.080 0.000 1.307 158 E HN 0.232 nan 8.360 nan 0.000 0.458 159 G N 0.233 109.087 108.800 0.090 0.000 2.695 159 G HA2 0.387 4.347 3.960 0.000 0.000 0.290 159 G HA3 0.387 4.347 3.960 0.000 0.000 0.290 159 G C -0.385 174.587 174.900 0.120 0.000 1.410 159 G CA -0.483 44.665 45.100 0.080 0.000 0.844 159 G HN 0.553 nan 8.290 nan 0.000 0.478 160 N N -1.850 116.918 118.700 0.114 0.000 2.509 160 N HA 0.130 4.870 4.740 0.000 0.000 0.254 160 N C 1.932 177.509 175.510 0.111 0.000 1.064 160 N CA 1.260 54.387 53.050 0.128 0.000 0.865 160 N CB -0.253 38.329 38.487 0.159 0.000 1.659 160 N HN 0.617 nan 8.380 nan 0.000 0.495 161 A N 0.553 123.454 122.820 0.136 0.000 1.898 161 A HA 0.123 4.443 4.320 0.000 0.000 0.216 161 A C 1.384 179.024 177.584 0.094 0.000 1.181 161 A CA 2.025 54.153 52.037 0.152 0.000 0.620 161 A CB -0.943 18.163 19.000 0.177 0.000 0.819 161 A HN 0.691 nan 8.150 nan 0.000 0.442 162 T N -5.036 109.562 114.554 0.073 0.000 2.742 162 T HA 0.434 4.784 4.350 0.000 0.000 0.282 162 T C 1.041 175.773 174.700 0.053 0.000 1.025 162 T CA 0.363 62.495 62.100 0.053 0.000 1.020 162 T CB 1.051 69.942 68.868 0.039 0.000 1.317 162 T HN 0.513 nan 8.240 nan 0.000 0.538 163 S N -0.041 115.685 115.700 0.044 0.000 2.419 163 S HA -0.107 4.363 4.470 0.000 0.000 0.233 163 S C 1.650 176.280 174.600 0.050 0.000 1.016 163 S CA 1.381 59.608 58.200 0.044 0.000 0.974 163 S CB -0.981 62.240 63.200 0.034 0.000 0.786 163 S HN 1.523 nan 8.310 nan 0.000 0.492 164 V N -3.385 116.557 119.914 0.046 0.000 3.398 164 V HA 0.818 4.938 4.120 0.000 0.000 0.298 164 V C 0.167 176.285 176.094 0.040 0.000 1.496 164 V CA -0.273 62.057 62.300 0.050 0.000 1.044 164 V CB -0.304 31.549 31.823 0.049 0.000 0.880 164 V HN 0.626 nan 8.190 nan 0.000 0.443 165 A N 0.272 123.115 122.820 0.038 0.000 2.386 165 A HA 0.788 5.109 4.320 0.000 0.000 0.311 165 A C -0.598 177.012 177.584 0.043 0.000 1.068 165 A CA -0.499 51.553 52.037 0.025 0.000 0.743 165 A CB 1.798 20.804 19.000 0.009 0.000 1.258 165 A HN 0.258 nan 8.150 nan 0.000 0.429 166 E N 1.804 122.024 120.200 0.032 0.000 2.231 166 E HA 0.241 4.591 4.350 0.000 0.000 0.277 166 E C 0.272 176.928 176.600 0.094 0.000 0.999 166 E CA -0.581 55.855 56.400 0.061 0.000 0.827 166 E CB 0.881 30.593 29.700 0.021 0.000 1.101 166 E HN 0.586 nan 8.360 nan 0.000 0.393 167 F N 5.606 125.553 119.950 -0.005 0.000 2.063 167 F HA -0.370 4.157 4.527 0.000 0.000 0.298 167 F C 1.500 177.307 175.800 0.012 0.000 1.105 167 F CA 2.351 60.358 58.000 0.012 0.000 1.215 167 F CB -0.066 38.950 39.000 0.027 0.000 0.972 167 F HN 0.519 nan 8.300 nan 0.000 0.483 168 N N 0.534 119.337 118.700 0.173 0.000 2.149 168 N HA -0.185 4.556 4.740 0.000 0.000 0.188 168 N C 1.875 177.361 175.510 -0.041 0.000 1.019 168 N CA 1.729 54.817 53.050 0.063 0.000 0.857 168 N CB -0.378 38.181 38.487 0.120 0.000 0.997 168 N HN 0.330 nan 8.380 nan 0.000 0.426 169 I N 0.391 120.945 120.570 -0.027 0.000 2.480 169 I HA -0.025 4.145 4.170 0.000 0.000 0.251 169 I C 2.178 178.246 176.117 -0.082 0.000 1.124 169 I CA 0.444 61.724 61.300 -0.033 0.000 1.444 169 I CB -0.694 37.284 38.000 -0.037 0.000 1.098 169 I HN 0.093 nan 8.210 nan 0.000 0.428 170 I N 1.814 122.310 120.570 -0.123 0.000 2.676 170 I HA -0.200 3.970 4.170 0.000 0.000 0.259 170 I C 2.363 178.367 176.117 -0.188 0.000 1.194 170 I CA 0.818 62.039 61.300 -0.132 0.000 1.473 170 I CB 0.201 38.140 38.000 -0.101 0.000 1.096 170 I HN 0.134 nan 8.210 nan 0.000 0.443 171 I N -2.129 118.253 120.570 -0.314 0.000 3.001 171 I HA -0.009 4.162 4.170 0.000 0.000 0.268 171 I C 0.023 176.051 176.117 -0.148 0.000 1.267 171 I CA 0.921 62.040 61.300 -0.302 0.000 1.472 171 I CB -0.163 37.555 38.000 -0.471 0.000 1.089 171 I HN 0.080 nan 8.210 nan 0.000 0.468 172 D N 0.474 120.814 120.400 -0.101 0.000 2.826 172 D HA 0.201 4.841 4.640 0.000 0.000 0.239 172 D C -2.198 174.096 176.300 -0.011 0.000 1.329 172 D CA -1.166 52.810 54.000 -0.040 0.000 0.854 172 D CB 1.235 42.024 40.800 -0.018 0.000 1.494 172 D HN -0.106 nan 8.370 nan 0.000 0.540 173 P HA -0.095 nan 4.420 nan 0.000 0.217 173 P C 1.346 178.679 177.300 0.054 0.000 1.150 173 P CA 0.989 64.093 63.100 0.007 0.000 0.832 173 P CB 0.413 32.106 31.700 -0.011 0.000 0.787 174 E N 0.093 120.316 120.200 0.039 0.000 2.150 174 E HA -0.118 4.232 4.350 0.000 0.000 0.193 174 E C 1.978 178.645 176.600 0.112 0.000 0.985 174 E CA 1.417 57.852 56.400 0.060 0.000 0.814 174 E CB -1.299 28.406 29.700 0.007 0.000 0.752 174 E HN 0.169 nan 8.360 nan 0.000 0.466 175 A N 2.191 125.067 122.820 0.092 0.000 1.873 175 A HA 0.040 4.360 4.320 0.000 0.000 0.215 175 A C 2.553 180.242 177.584 0.174 0.000 1.186 175 A CA 2.137 54.244 52.037 0.117 0.000 0.616 175 A CB -0.754 18.299 19.000 0.089 0.000 0.823 175 A HN 0.333 nan 8.150 nan 0.000 0.442 176 A N -1.279 121.641 122.820 0.167 0.000 1.908 176 A HA -0.254 4.066 4.320 0.000 0.000 0.218 176 A C 2.143 179.898 177.584 0.284 0.000 1.181 176 A CA 1.827 54.008 52.037 0.240 0.000 0.627 176 A CB -1.015 18.061 19.000 0.127 0.000 0.818 176 A HN 0.724 nan 8.150 nan 0.000 0.445 177 H N 0.027 119.163 119.070 0.110 0.000 2.387 177 H HA -0.094 4.462 4.556 0.000 0.000 0.299 177 H C 1.921 177.343 175.328 0.157 0.000 1.099 177 H CA 1.981 58.089 56.048 0.100 0.000 1.315 177 H CB -0.112 29.674 29.762 0.039 0.000 1.380 177 H HN 0.505 nan 8.280 nan 0.000 0.513 178 I N -0.272 120.465 120.570 0.279 0.000 2.163 178 I HA -0.243 3.927 4.170 0.000 0.000 0.240 178 I C 2.716 178.957 176.117 0.206 0.000 1.081 178 I CA 0.865 62.289 61.300 0.206 0.000 1.353 178 I CB -0.269 37.823 38.000 0.153 0.000 1.054 178 I HN 0.042 nan 8.210 nan 0.000 0.407 179 V N 0.581 120.674 119.914 0.298 0.000 2.287 179 V HA -0.295 3.825 4.120 0.000 0.000 0.248 179 V C 2.227 178.579 176.094 0.429 0.000 1.053 179 V CA 2.020 64.575 62.300 0.425 0.000 1.027 179 V CB -0.707 31.317 31.823 0.334 0.000 0.646 179 V HN 0.246 nan 8.190 nan 0.000 0.447 180 F N 0.623 120.681 119.950 0.179 0.000 2.451 180 F HA -0.058 4.469 4.527 0.000 0.000 0.299 180 F C 1.942 177.860 175.800 0.197 0.000 1.101 180 F CA 1.413 59.504 58.000 0.152 0.000 1.436 180 F CB -0.582 38.417 39.000 -0.002 0.000 1.074 180 F HN 0.251 nan 8.300 nan 0.000 0.553 181 N N -1.186 117.656 118.700 0.236 0.000 2.280 181 N HA -0.018 4.722 4.740 0.000 0.000 0.192 181 N C 0.352 175.853 175.510 -0.014 0.000 1.109 181 N CA -0.003 53.113 53.050 0.109 0.000 0.855 181 N CB 0.201 38.671 38.487 -0.028 0.000 0.974 181 N HN -0.040 nan 8.380 nan 0.000 0.482 182 E N 0.093 120.246 120.200 -0.079 0.000 2.371 182 E HA 0.053 4.403 4.350 0.000 0.000 0.257 182 E C 0.832 177.151 176.600 -0.468 0.000 1.134 182 E CA 0.062 56.220 56.400 -0.403 0.000 0.919 182 E CB 0.849 29.977 29.700 -0.953 0.000 1.025 182 E HN 0.195 nan 8.360 nan 0.000 0.438 183 S N 0.178 115.591 115.700 -0.479 0.000 2.607 183 S HA -0.029 4.441 4.470 0.000 0.000 0.224 183 S C 0.555 175.054 174.600 -0.168 0.000 0.969 183 S CA -0.294 57.646 58.200 -0.432 0.000 0.927 183 S CB -0.431 62.618 63.200 -0.251 0.000 0.772 183 S HN 0.428 nan 8.310 nan 0.000 0.533 184 W N 1.884 123.084 121.300 -0.165 0.000 2.079 184 W HA 0.504 5.165 4.660 0.000 0.000 0.354 184 W C 0.070 176.618 176.519 0.048 0.000 1.302 184 W CA -1.798 55.514 57.345 -0.055 0.000 1.281 184 W CB -0.248 29.188 29.460 -0.039 0.000 1.165 184 W HN -0.050 nan 8.180 nan 0.000 0.603 185 Q N 0.879 120.833 119.800 0.258 0.000 2.296 185 Q HA 0.336 4.676 4.340 0.000 0.000 0.262 185 Q C -0.723 175.255 176.000 -0.037 0.000 0.981 185 Q CA -0.310 55.577 55.803 0.140 0.000 0.905 185 Q CB 1.539 30.316 28.738 0.066 0.000 1.186 185 Q HN 0.418 nan 8.270 nan 0.000 0.399 186 V N 2.554 122.421 119.914 -0.077 0.000 2.540 186 V HA 0.353 4.473 4.120 0.000 0.000 0.302 186 V C -0.083 175.851 176.094 -0.265 0.000 1.035 186 V CA -0.646 61.483 62.300 -0.284 0.000 0.873 186 V CB 2.150 33.712 31.823 -0.435 0.000 0.992 186 V HN 0.678 nan 8.190 nan 0.000 0.428 187 T N 6.201 120.583 114.554 -0.286 0.000 2.772 187 T HA 0.445 4.795 4.350 0.000 0.000 0.288 187 T C -0.279 174.261 174.700 -0.267 0.000 0.994 187 T CA -0.179 61.743 62.100 -0.296 0.000 0.951 187 T CB 0.855 69.451 68.868 -0.452 0.000 0.933 187 T HN 0.642 nan 8.240 nan 0.000 0.447 188 M N 5.038 124.538 119.600 -0.168 0.000 2.063 188 M HA 0.390 4.870 4.480 0.000 0.000 0.348 188 M C -0.994 175.271 176.300 -0.059 0.000 1.180 188 M CA -0.570 54.694 55.300 -0.060 0.000 1.059 188 M CB 0.341 33.012 32.600 0.118 0.000 1.544 188 M HN 0.252 nan 8.290 nan 0.000 0.447 189 V N 6.276 126.140 119.914 -0.083 0.000 2.222 189 V HA 0.359 4.479 4.120 0.000 0.000 0.253 189 V C 0.918 176.993 176.094 -0.031 0.000 1.210 189 V CA -0.373 61.882 62.300 -0.075 0.000 1.079 189 V CB -0.364 31.401 31.823 -0.097 0.000 1.265 189 V HN 0.990 nan 8.190 nan 0.000 0.494 190 G N 2.151 110.941 108.800 -0.016 0.000 2.543 190 G HA2 0.451 4.411 3.960 0.000 0.000 0.290 190 G HA3 0.451 4.411 3.960 0.000 0.000 0.290 190 G C 0.856 175.693 174.900 -0.105 0.000 1.310 190 G CA -0.760 44.315 45.100 -0.042 0.000 1.025 190 G HN 0.529 nan 8.290 nan 0.000 0.502 191 L N -0.144 120.977 121.223 -0.169 0.000 2.187 191 L HA -0.113 4.227 4.340 0.000 0.000 0.213 191 L C 2.329 179.019 176.870 -0.299 0.000 1.100 191 L CA 1.075 55.715 54.840 -0.333 0.000 0.765 191 L CB -0.284 41.539 42.059 -0.394 0.000 0.904 191 L HN 0.518 nan 8.230 nan 0.000 0.437 192 D N 0.159 120.414 120.400 -0.242 0.000 2.123 192 D HA -0.221 4.419 4.640 0.000 0.000 0.196 192 D C 2.126 178.380 176.300 -0.076 0.000 0.992 192 D CA 1.462 55.331 54.000 -0.219 0.000 0.833 192 D CB 0.067 40.548 40.800 -0.532 0.000 0.954 192 D HN 0.330 nan 8.370 nan 0.000 0.455 193 L N 0.821 122.004 121.223 -0.067 0.000 2.071 193 L HA -0.103 4.238 4.340 0.000 0.000 0.201 193 L C 2.650 179.487 176.870 -0.055 0.000 1.076 193 L CA 1.674 56.493 54.840 -0.034 0.000 0.755 193 L CB -0.740 41.297 42.059 -0.037 0.000 0.915 193 L HN 0.019 nan 8.230 nan 0.000 0.445 194 T N -3.952 110.558 114.554 -0.073 0.000 2.918 194 T HA -0.292 4.058 4.350 0.000 0.000 0.271 194 T C 1.544 176.226 174.700 -0.029 0.000 1.104 194 T CA 1.817 63.874 62.100 -0.072 0.000 1.114 194 T CB -1.090 67.836 68.868 0.096 0.000 0.855 194 T HN 0.580 nan 8.240 nan 0.000 0.518 195 H N 0.507 119.588 119.070 0.018 0.000 2.559 195 H HA 0.118 4.674 4.556 0.000 0.000 0.273 195 H C 2.369 177.694 175.328 -0.004 0.000 1.000 195 H CA 0.577 56.632 56.048 0.013 0.000 1.195 195 H CB 0.126 29.923 29.762 0.057 0.000 1.368 195 H HN 0.525 nan 8.280 nan 0.000 0.592 196 Q N -0.015 119.847 119.800 0.104 0.000 2.354 196 Q HA 0.141 4.481 4.340 0.000 0.000 0.203 196 Q C 1.057 177.161 176.000 0.173 0.000 0.933 196 Q CA 0.245 56.118 55.803 0.116 0.000 0.901 196 Q CB 0.707 29.499 28.738 0.090 0.000 1.007 196 Q HN 0.274 nan 8.270 nan 0.000 0.495 197 A N 1.539 124.352 122.820 -0.011 0.000 3.051 197 A HA 0.231 4.551 4.320 0.000 0.000 0.257 197 A C -0.238 177.469 177.584 0.205 0.000 1.785 197 A CA -0.085 51.897 52.037 -0.092 0.000 1.420 197 A CB -0.810 17.835 19.000 -0.593 0.000 1.063 197 A HN 0.218 nan 8.150 nan 0.000 0.630 198 L N 0.895 122.392 121.223 0.457 0.000 2.349 198 L HA 0.411 4.751 4.340 0.000 0.000 0.275 198 L C 0.848 178.036 176.870 0.529 0.000 1.115 198 L CA -0.351 54.717 54.840 0.381 0.000 0.820 198 L CB 1.355 43.582 42.059 0.281 0.000 1.135 198 L HN 0.488 nan 8.230 nan 0.000 0.445 199 A N 2.330 125.324 122.820 0.290 0.000 2.774 199 A HA 0.463 4.783 4.320 0.000 0.000 0.326 199 A C 0.406 177.972 177.584 -0.030 0.000 1.478 199 A CA -0.550 51.538 52.037 0.085 0.000 1.099 199 A CB -0.367 18.706 19.000 0.122 0.000 1.148 199 A HN 0.737 nan 8.150 nan 0.000 0.519 200 T N 0.061 114.592 114.554 -0.037 0.000 2.874 200 T HA 0.435 4.785 4.350 0.000 0.000 0.281 200 T C -1.758 172.885 174.700 -0.095 0.000 0.994 200 T CA -1.590 60.491 62.100 -0.031 0.000 1.015 200 T CB 0.892 69.775 68.868 0.025 0.000 1.028 200 T HN 0.161 nan 8.240 nan 0.000 0.523 201 P HA -0.103 nan 4.420 nan 0.000 0.217 201 P C -1.477 175.770 177.300 -0.087 0.000 1.162 201 P CA 1.565 64.624 63.100 -0.068 0.000 0.901 201 P CB -1.163 30.511 31.700 -0.045 0.000 0.793 202 P HA -0.162 nan 4.420 nan 0.000 0.216 202 P C 1.499 178.715 177.300 -0.140 0.000 1.153 202 P CA 1.303 64.356 63.100 -0.078 0.000 0.858 202 P CB -0.554 31.119 31.700 -0.044 0.000 0.789 203 I N -1.338 119.090 120.570 -0.237 0.000 2.179 203 I HA -0.175 3.995 4.170 0.000 0.000 0.242 203 I C 2.335 178.246 176.117 -0.344 0.000 1.088 203 I CA 1.500 62.536 61.300 -0.440 0.000 1.357 203 I CB -1.565 35.876 38.000 -0.933 0.000 1.051 203 I HN -0.011 nan 8.210 nan 0.000 0.409 204 L N 0.045 121.111 121.223 -0.261 0.000 2.131 204 L HA -0.245 4.095 4.340 0.000 0.000 0.210 204 L C 2.625 179.426 176.870 -0.114 0.000 1.092 204 L CA 1.170 55.909 54.840 -0.168 0.000 0.759 204 L CB -0.570 41.420 42.059 -0.114 0.000 0.903 204 L HN 0.288 nan 8.230 nan 0.000 0.435 205 Q N 0.778 120.516 119.800 -0.103 0.000 2.046 205 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 205 Q C 2.224 178.183 176.000 -0.068 0.000 0.975 205 Q CA 1.671 57.432 55.803 -0.070 0.000 0.836 205 Q CB -0.118 28.585 28.738 -0.058 0.000 0.896 205 Q HN 0.188 nan 8.270 nan 0.000 0.428 206 R N -0.950 119.498 120.500 -0.088 0.000 2.127 206 R HA -0.107 4.233 4.340 0.000 0.000 0.238 206 R C 2.171 178.434 176.300 -0.062 0.000 1.134 206 R CA 1.329 57.386 56.100 -0.072 0.000 0.975 206 R CB -0.281 29.967 30.300 -0.087 0.000 0.865 206 R HN 0.177 nan 8.270 nan 0.000 0.447 207 V N 0.718 120.585 119.914 -0.079 0.000 2.323 207 V HA -0.233 3.887 4.120 0.000 0.000 0.244 207 V C 2.275 178.351 176.094 -0.029 0.000 1.041 207 V CA 1.695 63.965 62.300 -0.050 0.000 1.025 207 V CB -0.416 31.371 31.823 -0.060 0.000 0.656 207 V HN 0.322 nan 8.190 nan 0.000 0.451 208 K N 0.260 120.640 120.400 -0.034 0.000 2.160 208 K HA -0.255 4.065 4.320 0.000 0.000 0.206 208 K C 1.925 178.517 176.600 -0.013 0.000 1.047 208 K CA 1.972 58.247 56.287 -0.019 0.000 0.930 208 K CB -0.144 32.343 32.500 -0.022 0.000 0.720 208 K HN 0.559 nan 8.250 nan 0.000 0.450 209 E N 0.032 120.221 120.200 -0.019 0.000 2.409 209 E HA -0.100 4.250 4.350 0.000 0.000 0.198 209 E C 1.616 178.211 176.600 -0.009 0.000 1.024 209 E CA 0.627 57.019 56.400 -0.014 0.000 0.861 209 E CB 0.243 29.933 29.700 -0.017 0.000 0.788 209 E HN 0.138 nan 8.360 nan 0.000 0.521 210 V N 0.914 120.824 119.914 -0.007 0.000 2.809 210 V HA -0.177 3.943 4.120 0.000 0.000 0.256 210 V C 0.635 176.731 176.094 0.004 0.000 1.080 210 V CA 1.004 63.304 62.300 -0.001 0.000 1.102 210 V CB -0.708 31.117 31.823 0.003 0.000 0.705 210 V HN 0.341 nan 8.190 nan 0.000 0.475 211 D N 1.575 121.979 120.400 0.006 0.000 2.755 211 D HA -0.163 4.477 4.640 0.000 0.000 0.227 211 D C 0.334 176.642 176.300 0.014 0.000 1.211 211 D CA 1.106 55.111 54.000 0.009 0.000 0.663 211 D CB -0.637 40.166 40.800 0.004 0.000 0.983 211 D HN 0.780 nan 8.370 nan 0.000 0.407 212 T N -2.901 111.667 114.554 0.022 0.000 2.888 212 T HA 0.455 4.805 4.350 0.000 0.000 0.288 212 T C 0.981 175.706 174.700 0.041 0.000 1.063 212 T CA -0.533 61.582 62.100 0.026 0.000 1.010 212 T CB 1.566 70.450 68.868 0.026 0.000 1.214 212 T HN -0.058 nan 8.240 nan 0.000 0.533 213 N N 0.928 119.652 118.700 0.040 0.000 2.084 213 N HA 0.066 4.806 4.740 0.000 0.000 0.190 213 N C -1.186 174.383 175.510 0.098 0.000 1.030 213 N CA 1.097 54.180 53.050 0.054 0.000 0.849 213 N CB -1.227 37.278 38.487 0.029 0.000 1.012 213 N HN 0.471 nan 8.380 nan 0.000 0.423 214 P HA -0.084 nan 4.420 nan 0.000 0.215 214 P C 0.818 178.236 177.300 0.198 0.000 1.153 214 P CA 1.692 64.886 63.100 0.156 0.000 0.853 214 P CB -0.154 31.611 31.700 0.110 0.000 0.788 215 A N -0.255 122.633 122.820 0.114 0.000 1.902 215 A HA -0.200 4.121 4.320 0.000 0.000 0.217 215 A C 2.236 179.865 177.584 0.074 0.000 1.181 215 A CA 1.441 53.526 52.037 0.080 0.000 0.623 215 A CB -1.007 18.020 19.000 0.045 0.000 0.818 215 A HN 0.069 nan 8.150 nan 0.000 0.443 216 R N -1.996 118.556 120.500 0.087 0.000 2.115 216 R HA -0.071 4.269 4.340 0.000 0.000 0.230 216 R C 1.950 178.308 176.300 0.096 0.000 1.111 216 R CA 1.369 57.512 56.100 0.072 0.000 0.976 216 R CB -0.427 29.913 30.300 0.067 0.000 0.870 216 R HN 0.615 nan 8.270 nan 0.000 0.445 217 F N 1.597 121.550 119.950 0.004 0.000 2.051 217 F HA -0.207 4.320 4.527 0.000 0.000 0.296 217 F C 2.322 178.129 175.800 0.012 0.000 1.122 217 F CA 1.685 59.684 58.000 -0.001 0.000 1.201 217 F CB -0.429 38.568 39.000 -0.005 0.000 0.978 217 F HN -0.139 nan 8.300 nan 0.000 0.472 218 M N -0.345 119.147 119.600 -0.180 0.000 2.108 218 M HA -0.202 4.278 4.480 0.000 0.000 0.261 218 M C 2.066 178.263 176.300 -0.172 0.000 1.066 218 M CA 1.805 56.956 55.300 -0.248 0.000 1.107 218 M CB -0.419 32.167 32.600 -0.024 0.000 1.356 218 M HN 0.372 nan 8.290 nan 0.000 0.406 219 L N 0.746 121.919 121.223 -0.083 0.000 2.083 219 L HA -0.194 4.146 4.340 0.000 0.000 0.209 219 L C 2.311 179.146 176.870 -0.057 0.000 1.083 219 L CA 2.085 56.896 54.840 -0.049 0.000 0.752 219 L CB -0.708 41.338 42.059 -0.020 0.000 0.899 219 L HN 0.467 nan 8.230 nan 0.000 0.433 220 E N -0.218 119.926 120.200 -0.093 0.000 2.047 220 E HA -0.227 4.123 4.350 0.000 0.000 0.191 220 E C 2.265 178.813 176.600 -0.086 0.000 0.987 220 E CA 1.766 58.122 56.400 -0.073 0.000 0.799 220 E CB -0.229 29.432 29.700 -0.064 0.000 0.752 220 E HN 0.684 nan 8.360 nan 0.000 0.449 221 I N -1.437 118.990 120.570 -0.238 0.000 2.315 221 I HA -0.184 3.987 4.170 0.000 0.000 0.248 221 I C 2.177 178.311 176.117 0.029 0.000 1.117 221 I CA 0.764 61.966 61.300 -0.163 0.000 1.404 221 I CB -0.330 37.440 38.000 -0.383 0.000 1.071 221 I HN 0.078 nan 8.210 nan 0.000 0.419 222 M N 1.310 120.911 119.600 0.002 0.000 2.279 222 M HA -0.178 4.302 4.480 0.000 0.000 0.264 222 M C 1.718 178.100 176.300 0.138 0.000 1.062 222 M CA 1.681 57.052 55.300 0.117 0.000 1.099 222 M CB -1.423 31.219 32.600 0.070 0.000 1.394 222 M HN 0.431 nan 8.290 nan 0.000 0.426 223 D N -0.813 119.641 120.400 0.091 0.000 2.084 223 D HA -0.212 4.428 4.640 0.000 0.000 0.196 223 D C 1.985 178.365 176.300 0.133 0.000 0.985 223 D CA 1.161 55.212 54.000 0.085 0.000 0.826 223 D CB -0.139 40.698 40.800 0.062 0.000 0.978 223 D HN 0.327 nan 8.370 nan 0.000 0.456 224 Y N -0.431 119.896 120.300 0.044 0.000 2.128 224 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 224 Y C 2.055 178.028 175.900 0.122 0.000 1.154 224 Y CA 1.809 59.946 58.100 0.062 0.000 1.149 224 Y CB -0.587 37.902 38.460 0.049 0.000 0.976 224 Y HN 0.119 nan 8.280 nan 0.000 0.505 225 Y N 0.945 121.325 120.300 0.132 0.000 2.165 225 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 225 Y C 2.523 178.442 175.900 0.032 0.000 1.155 225 Y CA 2.169 60.315 58.100 0.076 0.000 1.164 225 Y CB -0.991 37.536 38.460 0.112 0.000 0.978 225 Y HN 0.164 nan 8.280 nan 0.000 0.513 226 T N 0.045 114.620 114.554 0.035 0.000 2.746 226 T HA -0.160 4.190 4.350 0.000 0.000 0.267 226 T C 1.825 176.474 174.700 -0.085 0.000 1.039 226 T CA 1.723 63.786 62.100 -0.061 0.000 1.142 226 T CB -0.110 68.744 68.868 -0.024 0.000 0.866 226 T HN 0.054 nan 8.240 nan 0.000 0.444 227 K N 0.867 121.204 120.400 -0.106 0.000 2.057 227 K HA 0.046 4.366 4.320 0.000 0.000 0.207 227 K C 1.960 178.432 176.600 -0.215 0.000 1.049 227 K CA 0.828 57.024 56.287 -0.152 0.000 0.931 227 K CB -0.734 31.661 32.500 -0.175 0.000 0.714 227 K HN 0.208 nan 8.250 nan 0.000 0.440 228 I N -0.483 119.921 120.570 -0.276 0.000 2.142 228 I HA -0.258 3.913 4.170 0.000 0.000 0.240 228 I C 1.875 177.811 176.117 -0.302 0.000 1.078 228 I CA 1.394 62.514 61.300 -0.300 0.000 1.343 228 I CB -0.486 37.332 38.000 -0.304 0.000 1.046 228 I HN 0.129 nan 8.210 nan 0.000 0.405 229 Y N 0.767 120.862 120.300 -0.342 0.000 2.165 229 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 229 Y C 2.676 178.390 175.900 -0.309 0.000 1.155 229 Y CA 1.825 59.729 58.100 -0.327 0.000 1.164 229 Y CB -0.379 37.857 38.460 -0.373 0.000 0.978 229 Y HN 0.287 nan 8.280 nan 0.000 0.513 230 Q N -1.052 118.672 119.800 -0.125 0.000 2.167 230 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 230 Q C 2.071 177.849 176.000 -0.369 0.000 0.970 230 Q CA 1.591 57.309 55.803 -0.142 0.000 0.855 230 Q CB -0.051 28.643 28.738 -0.073 0.000 0.911 230 Q HN 0.380 nan 8.270 nan 0.000 0.438 231 S N 0.472 115.911 115.700 -0.435 0.000 2.310 231 S HA -0.024 4.446 4.470 0.000 0.000 0.176 231 S C 1.348 175.399 174.600 -0.914 0.000 1.002 231 S CA 0.225 58.078 58.200 -0.579 0.000 1.105 231 S CB -0.445 62.571 63.200 -0.306 0.000 0.852 231 S HN 0.279 nan 8.310 nan 0.000 0.475 232 N N 2.248 120.623 118.700 -0.542 0.000 2.090 232 N HA -0.183 4.557 4.740 0.000 0.000 0.196 232 N C 0.521 175.754 175.510 -0.461 0.000 1.017 232 N CA 1.429 54.218 53.050 -0.436 0.000 0.890 232 N CB -0.399 37.884 38.487 -0.340 0.000 1.080 232 N HN 0.397 nan 8.380 nan 0.000 0.576 233 R N 0.338 120.546 120.500 -0.487 0.000 3.256 233 R HA 0.196 4.536 4.340 0.000 0.000 0.263 233 R C -0.750 175.386 176.300 -0.274 0.000 1.388 233 R CA -0.498 55.394 56.100 -0.347 0.000 1.580 233 R CB -0.380 29.674 30.300 -0.409 0.000 1.255 233 R HN 0.275 nan 8.270 nan 0.000 0.640 234 Y N 2.376 122.605 120.300 -0.118 0.000 3.001 234 Y HA -0.241 4.309 4.550 0.000 0.000 0.374 234 Y C 0.889 176.780 175.900 -0.014 0.000 1.222 234 Y CA 1.194 59.260 58.100 -0.058 0.000 1.605 234 Y CB 0.009 38.437 38.460 -0.053 0.000 1.091 234 Y HN 0.380 nan 8.280 nan 0.000 0.570 235 M N 0.969 120.663 119.600 0.157 0.000 2.569 235 M HA 0.289 4.769 4.480 0.000 0.000 0.287 235 M C 0.421 176.766 176.300 0.074 0.000 1.130 235 M CA -0.413 54.950 55.300 0.106 0.000 0.885 235 M CB 1.894 34.570 32.600 0.126 0.000 1.759 235 M HN 0.507 nan 8.290 nan 0.000 0.515 236 A N 0.958 123.800 122.820 0.036 0.000 1.972 236 A HA 0.415 4.735 4.320 0.000 0.000 0.219 236 A C 0.808 178.389 177.584 -0.005 0.000 1.169 236 A CA 2.058 54.106 52.037 0.018 0.000 0.635 236 A CB -0.125 18.877 19.000 0.004 0.000 0.810 236 A HN 0.876 nan 8.150 nan 0.000 0.446 237 A N -2.168 120.637 122.820 -0.026 0.000 2.530 237 A HA 0.772 5.092 4.320 0.000 0.000 0.288 237 A C -0.115 177.365 177.584 -0.172 0.000 1.172 237 A CA -0.120 51.880 52.037 -0.062 0.000 0.733 237 A CB 0.456 19.439 19.000 -0.027 0.000 1.320 237 A HN 1.293 nan 8.150 nan 0.000 0.419 238 A N -0.316 122.337 122.820 -0.279 0.000 2.304 238 A HA 0.709 5.029 4.320 0.000 0.000 0.301 238 A C 0.297 177.513 177.584 -0.612 0.000 1.132 238 A CA 0.163 51.757 52.037 -0.738 0.000 0.819 238 A CB 0.407 18.944 19.000 -0.771 0.000 1.094 238 A HN 2.218 nan 8.150 nan 0.000 0.492 239 A N 1.300 123.532 122.820 -0.981 0.000 2.260 239 A HA 0.536 4.856 4.320 0.000 0.000 0.308 239 A C 0.061 177.372 177.584 -0.455 0.000 1.254 239 A CA -0.137 51.575 52.037 -0.542 0.000 0.874 239 A CB 0.300 19.014 19.000 -0.477 0.000 1.153 239 A HN 2.056 nan 8.150 nan 0.000 0.527 240 V N 2.801 122.634 119.914 -0.135 0.000 2.288 240 V HA 0.360 4.480 4.120 0.000 0.000 0.266 240 V C 0.678 176.702 176.094 -0.117 0.000 1.048 240 V CA -0.133 62.196 62.300 0.049 0.000 0.842 240 V CB -0.980 30.983 31.823 0.234 0.000 1.064 240 V HN 0.926 nan 8.190 nan 0.000 0.472 241 H N 2.205 121.332 119.070 0.094 0.000 2.270 241 H HA -0.053 4.503 4.556 0.000 0.000 0.299 241 H C 1.697 177.018 175.328 -0.012 0.000 1.077 241 H CA 2.412 58.467 56.048 0.013 0.000 1.294 241 H CB -0.163 29.634 29.762 0.057 0.000 1.371 241 H HN 0.592 nan 8.280 nan 0.000 0.491 242 D N 0.435 120.938 120.400 0.171 0.000 2.133 242 D HA -0.119 4.521 4.640 0.000 0.000 0.195 242 D C -0.579 175.762 176.300 0.069 0.000 0.997 242 D CA 1.317 55.373 54.000 0.094 0.000 0.840 242 D CB -1.601 39.245 40.800 0.077 0.000 0.947 242 D HN 0.378 nan 8.370 nan 0.000 0.452 243 P HA -0.067 nan 4.420 nan 0.000 0.218 243 P C 1.322 178.725 177.300 0.171 0.000 1.148 243 P CA 0.807 63.983 63.100 0.127 0.000 0.822 243 P CB -0.032 31.776 31.700 0.179 0.000 0.784 244 C N -0.666 118.662 119.300 0.045 0.000 2.413 244 C HA -0.096 4.364 4.460 0.000 0.000 0.277 244 C C 2.862 177.869 174.990 0.028 0.000 1.265 244 C CA 1.239 60.212 59.018 -0.076 0.000 1.752 244 C CB -1.867 25.709 27.740 -0.274 0.000 1.998 244 C HN 0.243 nan 8.230 nan 0.000 0.489 245 A N 0.170 123.008 122.820 0.030 0.000 1.930 245 A HA -0.035 4.285 4.320 0.000 0.000 0.217 245 A C 2.245 179.878 177.584 0.081 0.000 1.175 245 A CA 1.917 53.975 52.037 0.035 0.000 0.627 245 A CB -0.498 18.506 19.000 0.006 0.000 0.815 245 A HN 0.392 nan 8.150 nan 0.000 0.443 246 V N -0.257 119.701 119.914 0.074 0.000 2.407 246 V HA -0.147 3.973 4.120 0.000 0.000 0.245 246 V C 3.015 179.155 176.094 0.077 0.000 1.041 246 V CA 1.548 63.887 62.300 0.064 0.000 1.040 246 V CB -1.234 30.615 31.823 0.044 0.000 0.671 246 V HN 0.575 nan 8.190 nan 0.000 0.455 247 A N -0.376 122.510 122.820 0.109 0.000 1.917 247 A HA -0.320 4.000 4.320 0.000 0.000 0.219 247 A C 2.183 179.823 177.584 0.092 0.000 1.182 247 A CA 2.333 54.436 52.037 0.111 0.000 0.633 247 A CB -0.905 18.238 19.000 0.237 0.000 0.819 247 A HN 0.669 nan 8.150 nan 0.000 0.448 248 Y N 0.383 120.691 120.300 0.012 0.000 2.274 248 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 248 Y C 2.190 178.084 175.900 -0.012 0.000 1.145 248 Y CA 1.772 59.870 58.100 -0.004 0.000 1.203 248 Y CB -0.098 38.351 38.460 -0.018 0.000 0.984 248 Y HN 0.079 nan 8.280 nan 0.000 0.533 249 V N 0.131 120.064 119.914 0.032 0.000 2.453 249 V HA -0.270 3.850 4.120 0.000 0.000 0.247 249 V C 2.278 178.312 176.094 -0.100 0.000 1.048 249 V CA 1.859 64.135 62.300 -0.040 0.000 1.049 249 V CB -0.483 31.354 31.823 0.025 0.000 0.672 249 V HN 0.412 nan 8.190 nan 0.000 0.457 250 I N -0.050 120.481 120.570 -0.065 0.000 2.113 250 I HA -0.120 4.050 4.170 0.000 0.000 0.238 250 I C 0.870 176.930 176.117 -0.095 0.000 1.070 250 I CA 1.588 62.850 61.300 -0.063 0.000 1.332 250 I CB 0.090 38.066 38.000 -0.040 0.000 1.044 250 I HN 0.328 nan 8.210 nan 0.000 0.402 251 D N -0.781 119.550 120.400 -0.115 0.000 2.386 251 D HA 0.207 4.847 4.640 0.000 0.000 0.247 251 D C -2.096 174.086 176.300 -0.197 0.000 1.336 251 D CA -1.999 51.925 54.000 -0.128 0.000 0.976 251 D CB 1.638 42.399 40.800 -0.065 0.000 1.257 251 D HN -0.200 nan 8.370 nan 0.000 0.570 252 P HA -0.114 nan 4.420 nan 0.000 0.221 252 P C 1.119 178.332 177.300 -0.145 0.000 1.145 252 P CA 0.913 63.721 63.100 -0.487 0.000 0.795 252 P CB 0.202 31.607 31.700 -0.492 0.000 0.775 253 S N -1.403 114.249 115.700 -0.080 0.000 2.603 253 S HA -0.057 4.413 4.470 0.000 0.000 0.229 253 S C 1.629 176.246 174.600 0.028 0.000 0.972 253 S CA 0.692 58.887 58.200 -0.009 0.000 0.935 253 S CB -1.532 61.663 63.200 -0.008 0.000 0.769 253 S HN 0.133 nan 8.310 nan 0.000 0.536 254 V N -0.639 119.295 119.914 0.034 0.000 3.141 254 V HA 0.289 4.409 4.120 0.000 0.000 0.265 254 V C 0.728 176.875 176.094 0.089 0.000 1.126 254 V CA 0.684 63.028 62.300 0.073 0.000 1.141 254 V CB -1.510 30.372 31.823 0.098 0.000 0.743 254 V HN 0.818 nan 8.190 nan 0.000 0.492 255 M N -0.150 119.516 119.600 0.110 0.000 2.520 255 M HA 0.649 5.129 4.480 0.000 0.000 0.280 255 M C -0.585 175.788 176.300 0.122 0.000 1.232 255 M CA -0.420 54.947 55.300 0.111 0.000 0.892 255 M CB 2.031 34.698 32.600 0.112 0.000 1.728 255 M HN 0.051 nan 8.290 nan 0.000 0.475 256 T N -0.072 114.537 114.554 0.093 0.000 2.909 256 T HA 0.772 5.122 4.350 0.000 0.000 0.286 256 T C 0.071 174.820 174.700 0.083 0.000 1.002 256 T CA -0.182 61.968 62.100 0.084 0.000 1.074 256 T CB 1.273 70.179 68.868 0.065 0.000 0.984 256 T HN 0.900 nan 8.240 nan 0.000 0.495 257 T N -0.388 114.211 114.554 0.075 0.000 2.906 257 T HA 0.639 4.989 4.350 0.000 0.000 0.295 257 T C -1.177 173.545 174.700 0.036 0.000 1.075 257 T CA -1.009 61.120 62.100 0.049 0.000 1.005 257 T CB 2.162 71.050 68.868 0.034 0.000 1.136 257 T HN 0.651 nan 8.240 nan 0.000 0.498 258 E N 0.880 121.094 120.200 0.023 0.000 2.222 258 E HA 0.342 4.692 4.350 0.000 0.000 0.267 258 E C -0.902 175.686 176.600 -0.021 0.000 0.884 258 E CA -0.809 55.603 56.400 0.020 0.000 0.764 258 E CB 2.884 32.623 29.700 0.064 0.000 1.169 258 E HN 0.608 nan 8.360 nan 0.000 0.413 259 R N 2.407 122.891 120.500 -0.027 0.000 2.205 259 R HA 0.305 4.645 4.340 0.000 0.000 0.342 259 R C -0.570 175.677 176.300 -0.090 0.000 1.058 259 R CA -0.278 55.787 56.100 -0.058 0.000 0.904 259 R CB 0.026 30.301 30.300 -0.041 0.000 1.089 259 R HN 0.315 nan 8.270 nan 0.000 0.471 260 V N 1.745 121.565 119.914 -0.157 0.000 3.114 260 V HA 0.685 4.805 4.120 0.000 0.000 0.308 260 V C -2.801 173.158 176.094 -0.225 0.000 1.168 260 V CA -3.029 59.131 62.300 -0.232 0.000 1.015 260 V CB 2.095 33.631 31.823 -0.479 0.000 1.050 260 V HN 0.565 nan 8.190 nan 0.000 0.433 261 P HA 0.469 nan 4.420 nan 0.000 0.271 261 P C -0.989 176.208 177.300 -0.172 0.000 1.216 261 P CA -0.001 63.008 63.100 -0.152 0.000 0.771 261 P CB 1.085 32.722 31.700 -0.104 0.000 0.864 262 V N 3.399 123.249 119.914 -0.106 0.000 2.686 262 V HA 0.493 4.613 4.120 0.000 0.000 0.306 262 V C -0.416 175.635 176.094 -0.071 0.000 1.065 262 V CA -0.339 61.912 62.300 -0.082 0.000 0.894 262 V CB 2.294 34.133 31.823 0.026 0.000 1.004 262 V HN 0.473 nan 8.190 nan 0.000 0.424 263 D N 2.424 122.733 120.400 -0.153 0.000 2.531 263 D HA 0.582 5.222 4.640 0.000 0.000 0.244 263 D C -1.347 174.807 176.300 -0.242 0.000 1.090 263 D CA -0.458 53.437 54.000 -0.175 0.000 0.989 263 D CB 2.296 43.044 40.800 -0.086 0.000 1.433 263 D HN 0.250 nan 8.370 nan 0.000 0.492 264 I N 1.536 121.988 120.570 -0.196 0.000 2.441 264 I HA 0.253 4.423 4.170 0.000 0.000 0.295 264 I C 0.188 176.324 176.117 0.032 0.000 0.994 264 I CA -0.732 60.492 61.300 -0.127 0.000 1.144 264 I CB 1.265 39.201 38.000 -0.106 0.000 1.314 264 I HN 0.364 nan 8.210 nan 0.000 0.445 265 E N 5.433 125.629 120.200 -0.008 0.000 2.194 265 E HA 0.309 4.660 4.350 0.000 0.000 0.284 265 E C -0.119 176.487 176.600 0.010 0.000 1.035 265 E CA 0.059 56.466 56.400 0.011 0.000 0.836 265 E CB 0.900 30.598 29.700 -0.004 0.000 1.070 265 E HN 0.561 nan 8.360 nan 0.000 0.401 266 L N 2.825 124.052 121.223 0.007 0.000 2.575 266 L HA 0.114 4.454 4.340 0.000 0.000 0.228 266 L C 1.539 178.395 176.870 -0.023 0.000 1.075 266 L CA 0.946 55.775 54.840 -0.019 0.000 0.867 266 L CB 0.201 42.224 42.059 -0.061 0.000 1.097 266 L HN 0.670 nan 8.230 nan 0.000 0.485 267 T N -3.894 110.650 114.554 -0.016 0.000 2.985 267 T HA 0.191 4.541 4.350 0.000 0.000 0.254 267 T C 1.083 175.779 174.700 -0.008 0.000 1.021 267 T CA 0.165 62.256 62.100 -0.015 0.000 0.957 267 T CB 0.080 68.939 68.868 -0.015 0.000 1.047 267 T HN 0.102 nan 8.240 nan 0.000 0.511 268 G N 1.254 110.052 108.800 -0.004 0.000 2.414 268 G HA2 0.228 4.188 3.960 0.000 0.000 0.236 268 G HA3 0.228 4.188 3.960 0.000 0.000 0.236 268 G C 0.663 175.563 174.900 0.000 0.000 1.293 268 G CA -0.423 44.677 45.100 0.000 0.000 0.869 268 G HN 0.310 nan 8.290 nan 0.000 0.556 269 K N 1.394 121.795 120.400 0.002 0.000 2.076 269 K HA 0.078 4.398 4.320 0.000 0.000 0.204 269 K C 2.057 178.660 176.600 0.005 0.000 1.051 269 K CA 0.683 56.971 56.287 0.003 0.000 0.949 269 K CB -0.090 32.412 32.500 0.003 0.000 0.726 269 K HN 0.540 nan 8.250 nan 0.000 0.443 270 L N -0.028 121.200 121.223 0.008 0.000 2.408 270 L HA 0.022 4.362 4.340 0.000 0.000 0.215 270 L C 1.738 178.616 176.870 0.012 0.000 1.081 270 L CA 0.905 55.751 54.840 0.011 0.000 0.840 270 L CB 0.185 42.251 42.059 0.013 0.000 1.002 270 L HN 0.196 nan 8.230 nan 0.000 0.468 271 T N -2.216 112.344 114.554 0.010 0.000 3.145 271 T HA 0.188 4.538 4.350 0.000 0.000 0.255 271 T C 0.386 175.087 174.700 0.002 0.000 1.039 271 T CA -0.381 61.725 62.100 0.010 0.000 0.928 271 T CB -0.233 68.643 68.868 0.013 0.000 1.029 271 T HN -0.032 nan 8.240 nan 0.000 0.554 272 L N 2.541 123.763 121.223 -0.001 0.000 2.601 272 L HA 0.425 4.765 4.340 0.000 0.000 0.277 272 L C 1.310 178.170 176.870 -0.016 0.000 1.219 272 L CA 1.855 56.690 54.840 -0.009 0.000 0.915 272 L CB -0.479 41.573 42.059 -0.011 0.000 1.160 272 L HN 0.581 nan 8.230 nan 0.000 0.494 273 G N 3.430 112.216 108.800 -0.024 0.000 2.179 273 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 273 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 273 G C 0.399 175.270 174.900 -0.050 0.000 0.977 273 G CA 0.327 45.403 45.100 -0.040 0.000 0.641 273 G HN 0.805 nan 8.290 nan 0.000 0.533 274 M N 2.496 122.074 119.600 -0.037 0.000 2.238 274 M HA 0.465 4.945 4.480 0.000 0.000 0.347 274 M C 0.974 177.222 176.300 -0.086 0.000 1.173 274 M CA 0.693 55.971 55.300 -0.036 0.000 1.147 274 M CB 0.526 33.123 32.600 -0.005 0.000 1.547 274 M HN 0.385 nan 8.290 nan 0.000 0.455 275 T N 2.683 117.177 114.554 -0.100 0.000 2.875 275 T HA 0.426 4.776 4.350 0.000 0.000 0.307 275 T C -0.261 174.386 174.700 -0.089 0.000 1.013 275 T CA -0.950 61.040 62.100 -0.184 0.000 0.970 275 T CB -0.390 68.370 68.868 -0.180 0.000 0.986 275 T HN 0.436 nan 8.240 nan 0.000 0.536 276 V N 3.255 123.111 119.914 -0.096 0.000 2.427 276 V HA 0.568 4.688 4.120 0.000 0.000 0.268 276 V C 0.714 176.753 176.094 -0.092 0.000 1.046 276 V CA -0.656 61.617 62.300 -0.046 0.000 0.970 276 V CB -0.040 31.762 31.823 -0.035 0.000 1.001 276 V HN 1.111 nan 8.190 nan 0.000 0.476 277 A N 3.752 126.510 122.820 -0.104 0.000 2.317 277 A HA 0.610 4.931 4.320 0.000 0.000 0.327 277 A C -0.342 177.041 177.584 -0.335 0.000 1.178 277 A CA -0.545 51.303 52.037 -0.314 0.000 0.817 277 A CB 0.980 19.649 19.000 -0.550 0.000 1.189 277 A HN 0.723 nan 8.150 nan 0.000 0.489 278 D N 2.227 122.411 120.400 -0.360 0.000 2.485 278 D HA 0.379 5.019 4.640 0.000 0.000 0.221 278 D C -0.402 175.739 176.300 -0.264 0.000 1.112 278 D CA -0.247 53.623 54.000 -0.215 0.000 0.911 278 D CB -0.128 40.600 40.800 -0.119 0.000 1.019 278 D HN 0.322 nan 8.370 nan 0.000 0.516 279 F N 1.570 121.494 119.950 -0.044 0.000 2.797 279 F HA 0.220 4.747 4.527 0.000 0.000 0.302 279 F C 1.210 176.997 175.800 -0.023 0.000 1.130 279 F CA -0.211 57.755 58.000 -0.057 0.000 1.387 279 F CB -0.021 38.938 39.000 -0.068 0.000 1.107 279 F HN -0.017 nan 8.300 nan 0.000 0.577 280 R N 1.737 122.318 120.500 0.135 0.000 2.522 280 R HA 0.034 4.374 4.340 0.000 0.000 0.284 280 R C -0.232 176.108 176.300 0.067 0.000 1.032 280 R CA -0.002 56.152 56.100 0.091 0.000 1.049 280 R CB -0.185 30.151 30.300 0.060 0.000 0.956 280 R HN 0.163 nan 8.270 nan 0.000 0.422 281 N N 3.778 122.514 118.700 0.060 0.000 2.426 281 N HA 0.594 5.334 4.740 0.000 0.000 0.275 281 N C -2.449 173.080 175.510 0.032 0.000 1.019 281 N CA -1.319 51.758 53.050 0.045 0.000 0.941 281 N CB 1.226 39.739 38.487 0.044 0.000 1.123 281 N HN 0.412 nan 8.380 nan 0.000 0.486 282 P HA 0.023 nan 4.420 nan 0.000 0.533 282 P C -1.416 175.898 177.300 0.023 0.000 0.783 282 P CA -0.466 62.649 63.100 0.024 0.000 1.672 282 P CB 0.082 31.795 31.700 0.022 0.000 2.444 283 R N 1.643 122.156 120.500 0.023 0.000 2.522 283 R HA 0.202 4.542 4.340 0.000 0.000 0.284 283 R C -1.015 175.294 176.300 0.016 0.000 1.032 283 R CA -0.908 55.201 56.100 0.015 0.000 1.049 283 R CB -0.031 30.278 30.300 0.015 0.000 0.956 283 R HN 0.152 nan 8.270 nan 0.000 0.422 284 P HA -0.333 nan 4.420 nan 0.000 0.227 284 P C -0.704 176.633 177.300 0.062 0.000 1.141 284 P CA 1.537 64.656 63.100 0.031 0.000 0.964 284 P CB 0.029 31.739 31.700 0.017 0.000 0.784 285 E N -1.727 118.496 120.200 0.040 0.000 7.387 285 E HA -0.251 4.099 4.350 0.000 0.000 0.318 285 E C -1.126 175.554 176.600 0.135 0.000 0.824 285 E CA 0.239 56.657 56.400 0.029 0.000 1.347 285 E CB -1.667 28.075 29.700 0.070 0.000 0.927 285 E HN 0.578 nan 8.360 nan 0.000 0.269 286 H N -0.015 119.066 119.070 0.018 0.000 3.359 286 H HA -0.100 4.456 4.556 0.000 0.000 0.377 286 H C -0.938 174.412 175.328 0.036 0.000 1.264 286 H CA 0.967 57.032 56.048 0.029 0.000 1.271 286 H CB -1.292 28.486 29.762 0.027 0.000 1.531 286 H HN 0.702 nan 8.280 nan 0.000 0.437 287 C N 3.085 122.442 119.300 0.095 0.000 2.516 287 C HA 0.395 4.855 4.460 0.000 0.000 0.338 287 C C 1.551 176.578 174.990 0.061 0.000 1.132 287 C CA -0.143 58.914 59.018 0.065 0.000 1.310 287 C CB -0.009 27.728 27.740 -0.005 0.000 1.898 287 C HN 0.961 nan 8.230 nan 0.000 0.452 288 H N 2.649 121.740 119.070 0.034 0.000 2.556 288 H HA 0.252 4.808 4.556 0.000 0.000 0.268 288 H C 0.545 175.878 175.328 0.008 0.000 0.996 288 H CA 0.983 57.052 56.048 0.034 0.000 1.157 288 H CB -0.051 29.748 29.762 0.062 0.000 1.355 288 H HN 0.660 nan 8.280 nan 0.000 0.597 289 T N -1.267 113.065 114.554 -0.371 0.000 2.924 289 T HA 0.490 4.840 4.350 0.000 0.000 0.291 289 T C -0.729 173.869 174.700 -0.170 0.000 1.045 289 T CA -1.053 60.861 62.100 -0.309 0.000 1.015 289 T CB 2.715 71.383 68.868 -0.334 0.000 1.103 289 T HN 0.605 nan 8.240 nan 0.000 0.496 290 Q N -0.025 119.690 119.800 -0.141 0.000 2.426 290 Q HA 0.633 4.974 4.340 0.000 0.000 0.278 290 Q C -1.453 174.494 176.000 -0.090 0.000 1.007 290 Q CA -1.269 54.470 55.803 -0.107 0.000 0.850 290 Q CB 2.089 30.778 28.738 -0.082 0.000 1.427 290 Q HN 0.811 nan 8.270 nan 0.000 0.391 291 V N -0.906 118.976 119.914 -0.052 0.000 2.732 291 V HA 0.979 5.099 4.120 0.000 0.000 0.310 291 V C -0.062 176.059 176.094 0.046 0.000 1.053 291 V CA -0.367 61.950 62.300 0.029 0.000 0.957 291 V CB 1.219 33.110 31.823 0.114 0.000 1.018 291 V HN 0.966 nan 8.190 nan 0.000 0.452 292 A N 2.858 125.716 122.820 0.063 0.000 2.331 292 A HA 0.734 5.055 4.320 0.000 0.000 0.283 292 A C 0.460 178.137 177.584 0.155 0.000 1.142 292 A CA -0.135 51.931 52.037 0.048 0.000 0.812 292 A CB 1.248 20.234 19.000 -0.024 0.000 1.074 292 A HN 1.162 nan 8.150 nan 0.000 0.497 293 V N 1.873 121.865 119.914 0.130 0.000 3.050 293 V HA 0.210 4.330 4.120 0.000 0.000 0.223 293 V C 0.578 176.733 176.094 0.102 0.000 1.162 293 V CA 0.913 63.309 62.300 0.160 0.000 1.247 293 V CB -0.588 31.311 31.823 0.128 0.000 1.125 293 V HN 0.722 nan 8.190 nan 0.000 0.508 294 K N 0.547 120.995 120.400 0.079 0.000 2.207 294 K HA 0.660 4.980 4.320 0.000 0.000 0.255 294 K C -1.182 175.454 176.600 0.060 0.000 0.941 294 K CA -0.273 56.054 56.287 0.067 0.000 0.825 294 K CB 1.873 34.411 32.500 0.064 0.000 1.119 294 K HN 0.184 nan 8.250 nan 0.000 0.430 295 L N 1.939 123.196 121.223 0.057 0.000 2.317 295 L HA 0.396 4.736 4.340 0.000 0.000 0.281 295 L C -0.800 176.137 176.870 0.111 0.000 1.024 295 L CA -0.245 54.625 54.840 0.049 0.000 0.810 295 L CB 1.542 43.589 42.059 -0.020 0.000 1.240 295 L HN 0.557 nan 8.230 nan 0.000 0.427 296 D N 3.561 124.032 120.400 0.119 0.000 2.453 296 D HA -0.029 4.611 4.640 0.000 0.000 0.223 296 D C 0.995 177.438 176.300 0.240 0.000 1.183 296 D CA 0.053 54.150 54.000 0.161 0.000 0.933 296 D CB 0.098 40.971 40.800 0.121 0.000 1.038 296 D HN 0.574 nan 8.370 nan 0.000 0.513 297 F N 3.222 123.252 119.950 0.133 0.000 2.115 297 F HA -0.245 4.282 4.527 0.000 0.000 0.300 297 F C 1.873 177.855 175.800 0.303 0.000 1.092 297 F CA 1.538 59.674 58.000 0.226 0.000 1.245 297 F CB 0.465 39.589 39.000 0.207 0.000 0.995 297 F HN 0.316 nan 8.300 nan 0.000 0.481 298 E N 0.350 120.801 120.200 0.418 0.000 2.046 298 E HA -0.207 4.143 4.350 0.000 0.000 0.190 298 E C 2.203 178.895 176.600 0.153 0.000 0.982 298 E CA 1.108 57.679 56.400 0.285 0.000 0.800 298 E CB -0.526 29.317 29.700 0.239 0.000 0.756 298 E HN 0.446 nan 8.360 nan 0.000 0.449 299 K N 0.067 120.546 120.400 0.131 0.000 2.057 299 K HA -0.162 4.158 4.320 0.000 0.000 0.207 299 K C 2.158 178.773 176.600 0.025 0.000 1.049 299 K CA 0.992 57.322 56.287 0.071 0.000 0.931 299 K CB -0.270 32.273 32.500 0.072 0.000 0.714 299 K HN 0.007 nan 8.250 nan 0.000 0.440 300 F N 0.359 120.247 119.950 -0.103 0.000 2.026 300 F HA -0.207 4.320 4.527 0.000 0.000 0.296 300 F C 1.578 177.204 175.800 -0.289 0.000 1.133 300 F CA 1.851 59.697 58.000 -0.255 0.000 1.188 300 F CB -0.817 37.937 39.000 -0.409 0.000 0.968 300 F HN 0.107 nan 8.300 nan 0.000 0.476 301 W N 0.679 121.680 121.300 -0.497 0.000 2.421 301 W HA -0.020 4.640 4.660 0.000 0.000 0.270 301 W C 2.601 178.913 176.519 -0.346 0.000 1.233 301 W CA 0.892 57.908 57.345 -0.547 0.000 1.226 301 W CB -0.969 28.240 29.460 -0.418 0.000 1.121 301 W HN 0.227 nan 8.180 nan 0.000 0.579 302 G N 0.482 109.265 108.800 -0.029 0.000 2.421 302 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 302 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 302 G C 1.421 176.272 174.900 -0.082 0.000 1.171 302 G CA 0.967 46.053 45.100 -0.023 0.000 0.775 302 G HN 0.181 nan 8.290 nan 0.000 0.543 303 L N 0.246 121.376 121.223 -0.154 0.000 2.079 303 L HA -0.125 4.215 4.340 0.000 0.000 0.210 303 L C 3.011 179.774 176.870 -0.179 0.000 1.081 303 L CA 0.571 55.314 54.840 -0.161 0.000 0.752 303 L CB -0.480 41.471 42.059 -0.180 0.000 0.896 303 L HN 0.111 nan 8.230 nan 0.000 0.433 304 V N -0.040 119.709 119.914 -0.274 0.000 2.270 304 V HA -0.280 3.840 4.120 0.000 0.000 0.245 304 V C 2.366 178.429 176.094 -0.051 0.000 1.043 304 V CA 1.678 63.866 62.300 -0.187 0.000 1.014 304 V CB -0.388 31.302 31.823 -0.222 0.000 0.645 304 V HN 0.318 nan 8.190 nan 0.000 0.447 305 L N 0.226 121.441 121.223 -0.012 0.000 2.046 305 L HA -0.230 4.110 4.340 0.000 0.000 0.208 305 L C 2.368 179.227 176.870 -0.018 0.000 1.077 305 L CA 2.172 57.013 54.840 0.001 0.000 0.747 305 L CB -0.680 41.382 42.059 0.005 0.000 0.896 305 L HN 0.447 nan 8.230 nan 0.000 0.432 306 D N -0.146 120.234 120.400 -0.033 0.000 2.144 306 D HA -0.197 4.443 4.640 0.000 0.000 0.199 306 D C 2.123 178.399 176.300 -0.040 0.000 0.984 306 D CA 1.289 55.268 54.000 -0.035 0.000 0.834 306 D CB 0.162 40.937 40.800 -0.041 0.000 0.955 306 D HN 0.283 nan 8.370 nan 0.000 0.465 307 A N 0.039 122.831 122.820 -0.047 0.000 1.897 307 A HA -0.018 4.302 4.320 0.000 0.000 0.215 307 A C 2.366 179.929 177.584 -0.035 0.000 1.181 307 A CA 0.718 52.725 52.037 -0.050 0.000 0.620 307 A CB -0.796 18.174 19.000 -0.049 0.000 0.821 307 A HN 0.358 nan 8.150 nan 0.000 0.443 308 L N -0.561 120.654 121.223 -0.013 0.000 2.079 308 L HA -0.238 4.102 4.340 0.000 0.000 0.210 308 L C 2.609 179.477 176.870 -0.004 0.000 1.081 308 L CA 1.747 56.591 54.840 0.006 0.000 0.752 308 L CB -0.501 41.571 42.059 0.021 0.000 0.896 308 L HN 0.524 nan 8.230 nan 0.000 0.433 309 E N -0.366 119.825 120.200 -0.014 0.000 2.072 309 E HA -0.188 4.162 4.350 0.000 0.000 0.191 309 E C 2.304 178.888 176.600 -0.026 0.000 0.985 309 E CA 0.850 57.240 56.400 -0.016 0.000 0.801 309 E CB 0.029 29.719 29.700 -0.017 0.000 0.750 309 E HN 0.438 nan 8.360 nan 0.000 0.452 310 R N 0.468 120.944 120.500 -0.041 0.000 2.092 310 R HA -0.064 4.276 4.340 0.000 0.000 0.231 310 R C 2.379 178.636 176.300 -0.071 0.000 1.119 310 R CA 0.950 57.016 56.100 -0.057 0.000 0.970 310 R CB -0.300 29.956 30.300 -0.074 0.000 0.864 310 R HN 0.200 nan 8.270 nan 0.000 0.440 311 I N 0.454 120.977 120.570 -0.077 0.000 2.286 311 I HA -0.191 3.979 4.170 0.000 0.000 0.248 311 I C 1.727 177.829 176.117 -0.025 0.000 1.115 311 I CA 1.191 62.446 61.300 -0.075 0.000 1.392 311 I CB -0.789 37.193 38.000 -0.029 0.000 1.065 311 I HN 0.425 nan 8.210 nan 0.000 0.418 312 G N 0.900 109.691 108.800 -0.014 0.000 2.556 312 G HA2 -0.335 3.625 3.960 0.000 0.000 0.283 312 G HA3 -0.335 3.625 3.960 0.000 0.000 0.283 312 G C -0.087 174.819 174.900 0.010 0.000 1.177 312 G CA 0.378 45.476 45.100 -0.003 0.000 0.978 312 G HN 0.360 nan 8.290 nan 0.000 0.554 313 D N 1.779 122.184 120.400 0.009 0.000 2.363 313 D HA 0.515 5.155 4.640 0.000 0.000 0.258 313 D C -1.205 175.102 176.300 0.012 0.000 1.259 313 D CA -0.538 53.470 54.000 0.013 0.000 0.921 313 D CB 0.852 41.658 40.800 0.011 0.000 1.201 313 D HN 0.493 nan 8.370 nan 0.000 0.524 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.111 63.100 0.018 0.000 0.800 314 P CB 0.000 31.720 31.700 0.033 0.000 0.726