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 2zb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIQRVVLNSR PGKNGNTVAE NFRVEEFSLP DALNEGQVQV RTLYLSVDPY DATA SEQUENCE MRCKMNEDTG TDYLAPWQLA QVADGGGIGV VEESKHQKLT KGDFVTSFYW DATA SEQUENCE PWQTKAILDG NGLEKVDPQL VDGHLSYFLG AIGMPGLTSL IGVQEKGHIS DATA SEQUENCE AGSNQTMVVS GAAGACGSLA GQIGHLLGCS RVVGICGTQE KCLFLTSELG DATA SEQUENCE FDAAVNYKTG NVAEQLREAC PGGVDVYFDN VGGDISNAVI SQMNENSHII DATA SEQUENCE LCGQISQYSN DVPYPPPLPP AVEAIRKERN ITRERFTVLN YKDKFEPGIL DATA SEQUENCE QLSQWFKEGK LKVKETMAKG LENMGVAFQS MMTGGNVGKQ IVCIS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.006 176.117 -0.185 0.000 1.063 2 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 2 I CB 0.000 37.913 38.000 -0.144 0.000 1.214 3 I N 3.462 123.816 120.570 -0.359 0.000 2.428 3 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 3 I C -0.051 175.929 176.117 -0.229 0.000 1.019 3 I CA 0.311 61.368 61.300 -0.406 0.000 1.351 3 I CB 0.930 38.407 38.000 -0.872 0.000 1.412 3 I HN 0.388 nan 8.210 nan 0.000 0.513 4 Q N 5.610 125.416 119.800 0.011 0.000 2.226 4 Q HA 0.671 5.011 4.340 -0.001 0.000 0.256 4 Q C -0.467 175.715 176.000 0.303 0.000 0.962 4 Q CA -0.821 55.066 55.803 0.140 0.000 0.887 4 Q CB 2.635 31.424 28.738 0.085 0.000 1.282 4 Q HN 0.621 nan 8.270 nan 0.000 0.449 5 R N -1.050 119.633 120.500 0.306 0.000 2.668 5 R HA 0.644 4.984 4.340 -0.001 0.000 0.272 5 R C -1.676 174.720 176.300 0.161 0.000 1.019 5 R CA -0.811 55.440 56.100 0.252 0.000 0.894 5 R CB 1.003 31.404 30.300 0.169 0.000 1.228 5 R HN 0.296 nan 8.270 nan 0.000 0.460 6 V N 2.966 122.981 119.914 0.168 0.000 2.398 6 V HA 0.458 4.577 4.120 -0.001 0.000 0.286 6 V C 0.267 176.403 176.094 0.070 0.000 1.026 6 V CA -0.574 61.827 62.300 0.168 0.000 0.868 6 V CB 1.382 33.383 31.823 0.298 0.000 0.982 6 V HN 0.648 nan 8.190 nan 0.000 0.443 7 V N 3.580 123.518 119.914 0.040 0.000 3.019 7 V HA 0.704 4.823 4.120 -0.001 0.000 0.317 7 V C -0.458 175.603 176.094 -0.056 0.000 1.094 7 V CA -1.213 61.043 62.300 -0.073 0.000 1.000 7 V CB 1.930 33.706 31.823 -0.078 0.000 1.060 7 V HN 0.655 nan 8.190 nan 0.000 0.443 8 L N 2.732 123.830 121.223 -0.207 0.000 2.385 8 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 8 L C 1.035 177.783 176.870 -0.204 0.000 1.106 8 L CA 0.655 55.307 54.840 -0.312 0.000 0.856 8 L CB -0.024 41.834 42.059 -0.335 0.000 1.186 8 L HN 0.926 nan 8.230 nan 0.000 0.453 9 N N 1.466 120.049 118.700 -0.195 0.000 2.251 9 N HA 0.020 4.759 4.740 -0.001 0.000 0.181 9 N C -0.299 175.144 175.510 -0.113 0.000 1.019 9 N CA 0.917 53.898 53.050 -0.114 0.000 0.862 9 N CB 0.404 38.849 38.487 -0.070 0.000 0.992 9 N HN 0.750 nan 8.380 nan 0.000 0.429 10 S N -1.556 114.051 115.700 -0.155 0.000 2.638 10 S HA 0.585 5.055 4.470 -0.001 0.000 0.274 10 S C -1.111 173.407 174.600 -0.137 0.000 1.157 10 S CA -1.109 57.025 58.200 -0.110 0.000 0.826 10 S CB 2.227 65.385 63.200 -0.072 0.000 1.139 10 S HN 0.116 nan 8.310 nan 0.000 0.474 11 R N 0.826 121.279 120.500 -0.079 0.000 2.664 11 R HA 0.518 4.857 4.340 -0.001 0.000 0.286 11 R C -1.896 174.390 176.300 -0.024 0.000 0.967 11 R CA -2.144 53.922 56.100 -0.056 0.000 0.933 11 R CB 1.067 31.350 30.300 -0.028 0.000 1.146 11 R HN 0.539 nan 8.270 nan 0.000 0.468 12 P HA 0.036 nan 4.420 nan 0.000 0.241 12 P C 0.136 177.453 177.300 0.029 0.000 1.191 12 P CA 0.494 63.611 63.100 0.028 0.000 0.771 12 P CB 0.513 32.252 31.700 0.065 0.000 0.929 13 G N 1.337 110.150 108.800 0.022 0.000 2.692 13 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 13 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 13 G C 0.471 175.390 174.900 0.032 0.000 1.243 13 G CA -0.495 44.618 45.100 0.022 0.000 0.782 13 G HN -0.071 nan 8.290 nan 0.000 0.625 14 K N 0.271 120.688 120.400 0.027 0.000 2.152 14 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 14 K C 1.581 178.210 176.600 0.048 0.000 1.048 14 K CA 1.436 57.743 56.287 0.033 0.000 0.933 14 K CB -0.058 32.456 32.500 0.024 0.000 0.721 14 K HN 0.483 nan 8.250 nan 0.000 0.447 15 N N 0.261 118.988 118.700 0.045 0.000 2.214 15 N HA 0.047 4.786 4.740 -0.001 0.000 0.214 15 N C 0.450 175.993 175.510 0.055 0.000 1.132 15 N CA 0.067 53.147 53.050 0.051 0.000 0.856 15 N CB 0.931 39.443 38.487 0.041 0.000 1.020 15 N HN 0.094 nan 8.380 nan 0.000 0.509 16 G N -0.010 108.824 108.800 0.057 0.000 2.522 16 G HA2 0.347 4.307 3.960 -0.001 0.000 0.304 16 G HA3 0.347 4.307 3.960 -0.001 0.000 0.304 16 G C -0.317 174.629 174.900 0.078 0.000 1.210 16 G CA -0.439 44.697 45.100 0.059 0.000 0.960 16 G HN 0.129 nan 8.290 nan 0.000 0.497 17 N N -0.698 118.046 118.700 0.074 0.000 2.456 17 N HA 0.431 5.170 4.740 -0.001 0.000 0.296 17 N C 0.034 175.606 175.510 0.104 0.000 1.102 17 N CA -0.544 52.557 53.050 0.086 0.000 0.924 17 N CB 1.401 39.925 38.487 0.063 0.000 1.186 17 N HN 0.541 nan 8.380 nan 0.000 0.492 18 T N -0.443 114.199 114.554 0.147 0.000 2.900 18 T HA 0.321 4.671 4.350 -0.001 0.000 0.307 18 T C 0.417 175.206 174.700 0.148 0.000 1.065 18 T CA -0.704 61.512 62.100 0.193 0.000 1.105 18 T CB 0.534 69.623 68.868 0.368 0.000 0.979 18 T HN 0.272 nan 8.240 nan 0.000 0.544 19 V N -1.545 118.458 119.914 0.149 0.000 3.001 19 V HA 0.843 4.962 4.120 -0.001 0.000 0.314 19 V C 1.135 177.340 176.094 0.184 0.000 1.099 19 V CA -0.752 61.624 62.300 0.126 0.000 0.989 19 V CB 1.013 32.883 31.823 0.080 0.000 1.040 19 V HN 0.955 nan 8.190 nan 0.000 0.434 20 A N 0.149 123.072 122.820 0.172 0.000 1.940 20 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 20 A C 1.827 179.545 177.584 0.223 0.000 1.176 20 A CA 1.992 54.161 52.037 0.220 0.000 0.631 20 A CB -0.814 18.272 19.000 0.144 0.000 0.814 20 A HN 1.060 nan 8.150 nan 0.000 0.446 21 E N -0.159 120.122 120.200 0.134 0.000 2.396 21 E HA -0.177 4.172 4.350 -0.001 0.000 0.200 21 E C 1.416 178.041 176.600 0.042 0.000 1.023 21 E CA 0.806 57.260 56.400 0.090 0.000 0.857 21 E CB -0.322 29.411 29.700 0.054 0.000 0.775 21 E HN 0.793 nan 8.360 nan 0.000 0.525 22 N N -0.996 117.709 118.700 0.009 0.000 2.364 22 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 22 N C -0.347 174.904 175.510 -0.432 0.000 1.022 22 N CA 0.485 53.393 53.050 -0.237 0.000 0.883 22 N CB 0.129 38.404 38.487 -0.353 0.000 0.965 22 N HN -0.006 nan 8.380 nan 0.000 0.438 23 F N -0.275 119.699 119.950 0.040 0.000 2.523 23 F HA 0.534 5.061 4.527 -0.001 0.000 0.329 23 F C 0.320 176.134 175.800 0.023 0.000 1.061 23 F CA -0.930 57.078 58.000 0.013 0.000 0.967 23 F CB 1.588 40.628 39.000 0.067 0.000 1.218 23 F HN -0.330 nan 8.300 nan 0.000 0.480 24 R N 0.764 121.387 120.500 0.204 0.000 2.651 24 R HA 0.711 5.050 4.340 -0.001 0.000 0.278 24 R C -2.003 174.366 176.300 0.115 0.000 1.010 24 R CA -0.702 55.471 56.100 0.121 0.000 0.896 24 R CB 2.307 32.642 30.300 0.060 0.000 1.211 24 R HN 0.533 nan 8.270 nan 0.000 0.456 25 V N 3.442 123.415 119.914 0.098 0.000 2.539 25 V HA 0.411 4.530 4.120 -0.001 0.000 0.292 25 V C -0.174 175.970 176.094 0.084 0.000 1.045 25 V CA -0.272 62.085 62.300 0.095 0.000 0.945 25 V CB 1.544 33.416 31.823 0.081 0.000 0.993 25 V HN 0.891 nan 8.190 nan 0.000 0.464 26 E N 2.629 122.892 120.200 0.104 0.000 2.433 26 E HA 0.632 4.982 4.350 -0.001 0.000 0.278 26 E C -1.595 175.104 176.600 0.164 0.000 0.976 26 E CA -1.103 55.362 56.400 0.107 0.000 0.793 26 E CB 2.294 32.048 29.700 0.090 0.000 1.311 26 E HN 0.595 nan 8.360 nan 0.000 0.460 27 E N 0.864 121.151 120.200 0.146 0.000 2.202 27 E HA 0.586 4.936 4.350 -0.001 0.000 0.272 27 E C -0.833 175.903 176.600 0.227 0.000 0.951 27 E CA -0.810 55.672 56.400 0.136 0.000 0.813 27 E CB 1.833 31.561 29.700 0.047 0.000 1.151 27 E HN 0.491 nan 8.360 nan 0.000 0.398 28 F N -1.606 118.351 119.950 0.013 0.000 2.713 28 F HA 0.484 5.010 4.527 -0.001 0.000 0.311 28 F C -1.228 174.577 175.800 0.009 0.000 1.141 28 F CA -1.099 56.906 58.000 0.009 0.000 0.939 28 F CB 1.093 40.098 39.000 0.009 0.000 1.325 28 F HN 0.274 nan 8.300 nan 0.000 0.453 29 S N 2.715 118.431 115.700 0.026 0.000 2.462 29 S HA 0.677 5.146 4.470 -0.001 0.000 0.294 29 S C -1.048 173.560 174.600 0.014 0.000 1.144 29 S CA -0.673 57.465 58.200 -0.102 0.000 1.088 29 S CB 1.555 64.752 63.200 -0.005 0.000 1.009 29 S HN 0.824 nan 8.310 nan 0.000 0.484 30 L N 3.248 124.389 121.223 -0.137 0.000 2.371 30 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 30 L C -2.430 174.471 176.870 0.051 0.000 1.124 30 L CA -2.009 52.857 54.840 0.043 0.000 0.816 30 L CB -0.069 41.962 42.059 -0.047 0.000 1.129 30 L HN 0.512 nan 8.230 nan 0.000 0.448 31 P HA 0.162 nan 4.420 nan 0.000 0.276 31 P C -0.381 176.935 177.300 0.027 0.000 1.235 31 P CA -0.106 63.023 63.100 0.048 0.000 0.772 31 P CB 0.557 32.287 31.700 0.050 0.000 0.871 32 D N 1.576 121.984 120.400 0.013 0.000 2.378 32 D HA 0.082 4.722 4.640 -0.001 0.000 0.227 32 D C 0.187 176.492 176.300 0.007 0.000 1.012 32 D CA 0.455 54.458 54.000 0.005 0.000 0.905 32 D CB 0.073 40.872 40.800 -0.001 0.000 0.895 32 D HN 0.377 nan 8.370 nan 0.000 0.532 33 A N 0.146 122.973 122.820 0.011 0.000 2.331 33 A HA 0.597 4.916 4.320 -0.001 0.000 0.320 33 A C -0.738 176.853 177.584 0.011 0.000 1.138 33 A CA -0.646 51.396 52.037 0.009 0.000 0.790 33 A CB 0.853 19.857 19.000 0.007 0.000 1.206 33 A HN 0.147 nan 8.150 nan 0.000 0.470 34 L N 3.109 124.338 121.223 0.010 0.000 2.292 34 L HA 0.304 4.643 4.340 -0.001 0.000 0.284 34 L C 0.034 176.910 176.870 0.010 0.000 1.065 34 L CA -0.846 54.002 54.840 0.012 0.000 0.806 34 L CB 0.789 42.857 42.059 0.014 0.000 1.175 34 L HN 0.669 nan 8.230 nan 0.000 0.431 35 N N 1.717 120.423 118.700 0.010 0.000 2.413 35 N HA 0.162 4.901 4.740 -0.001 0.000 0.266 35 N C -0.373 175.142 175.510 0.009 0.000 1.238 35 N CA -0.621 52.433 53.050 0.007 0.000 0.972 35 N CB 0.536 39.026 38.487 0.005 0.000 1.210 35 N HN 0.490 nan 8.380 nan 0.000 0.547 36 E N -0.155 120.047 120.200 0.002 0.000 2.529 36 E HA 0.193 4.542 4.350 -0.001 0.000 0.259 36 E C 0.758 177.363 176.600 0.008 0.000 0.966 36 E CA 0.632 57.031 56.400 -0.002 0.000 0.937 36 E CB 0.022 29.714 29.700 -0.014 0.000 0.923 36 E HN 0.806 nan 8.360 nan 0.000 0.468 37 G N 2.690 111.502 108.800 0.020 0.000 2.234 37 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.235 37 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.235 37 G C 0.154 175.137 174.900 0.139 0.000 0.997 37 G CA -0.040 45.106 45.100 0.077 0.000 0.623 37 G HN 0.511 nan 8.290 nan 0.000 0.514 38 Q N 0.042 119.885 119.800 0.073 0.000 2.193 38 Q HA 0.683 5.023 4.340 -0.001 0.000 0.246 38 Q C 0.168 176.192 176.000 0.039 0.000 0.959 38 Q CA -0.341 55.489 55.803 0.045 0.000 0.904 38 Q CB 2.675 31.424 28.738 0.017 0.000 1.238 38 Q HN 0.911 nan 8.270 nan 0.000 0.469 39 V N -1.899 118.016 119.914 0.002 0.000 2.914 39 V HA 0.519 4.638 4.120 -0.001 0.000 0.314 39 V C -1.066 175.019 176.094 -0.016 0.000 1.084 39 V CA -1.017 61.280 62.300 -0.005 0.000 0.963 39 V CB 1.788 33.598 31.823 -0.022 0.000 1.025 39 V HN 0.853 nan 8.190 nan 0.000 0.432 40 Q N 2.285 122.085 119.800 -0.000 0.000 2.307 40 Q HA 0.750 5.089 4.340 -0.001 0.000 0.262 40 Q C -1.006 175.009 176.000 0.025 0.000 0.961 40 Q CA -0.668 55.139 55.803 0.008 0.000 0.882 40 Q CB 2.024 30.771 28.738 0.015 0.000 1.264 40 Q HN 1.225 nan 8.270 nan 0.000 0.446 41 V N 1.059 120.999 119.914 0.044 0.000 2.914 41 V HA 0.693 4.812 4.120 -0.001 0.000 0.314 41 V C -0.882 175.326 176.094 0.191 0.000 1.084 41 V CA -1.217 61.159 62.300 0.127 0.000 0.963 41 V CB 1.820 33.743 31.823 0.166 0.000 1.025 41 V HN 0.897 nan 8.190 nan 0.000 0.432 42 R N 1.430 122.057 120.500 0.211 0.000 2.338 42 R HA 0.543 4.882 4.340 -0.001 0.000 0.317 42 R C -0.400 176.048 176.300 0.247 0.000 0.968 42 R CA -0.271 55.938 56.100 0.181 0.000 0.849 42 R CB 1.448 31.806 30.300 0.097 0.000 1.128 42 R HN 0.955 nan 8.270 nan 0.000 0.448 43 T N 5.932 120.643 114.554 0.261 0.000 2.834 43 T HA 0.116 4.465 4.350 -0.001 0.000 0.298 43 T C 1.345 175.996 174.700 -0.082 0.000 0.966 43 T CA -0.099 62.090 62.100 0.150 0.000 1.141 43 T CB 0.699 69.682 68.868 0.191 0.000 0.905 43 T HN 0.541 nan 8.240 nan 0.000 0.535 44 L N 1.977 123.069 121.223 -0.218 0.000 2.269 44 L HA 0.296 4.636 4.340 -0.001 0.000 0.200 44 L C -0.274 176.177 176.870 -0.698 0.000 1.069 44 L CA 0.581 55.174 54.840 -0.411 0.000 0.804 44 L CB 0.142 42.006 42.059 -0.325 0.000 0.987 44 L HN 0.574 nan 8.230 nan 0.000 0.468 45 Y N -0.711 119.442 120.300 -0.244 0.000 2.534 45 Y HA 0.616 5.165 4.550 -0.001 0.000 0.345 45 Y C -0.625 175.091 175.900 -0.307 0.000 1.031 45 Y CA -0.758 57.206 58.100 -0.227 0.000 1.022 45 Y CB 1.844 40.203 38.460 -0.169 0.000 1.292 45 Y HN -0.218 nan 8.280 nan 0.000 0.459 46 L N 1.474 122.633 121.223 -0.106 0.000 2.370 46 L HA 0.652 4.991 4.340 -0.001 0.000 0.266 46 L C -0.218 176.570 176.870 -0.136 0.000 1.002 46 L CA -0.876 53.841 54.840 -0.204 0.000 0.818 46 L CB 2.382 44.202 42.059 -0.399 0.000 1.325 46 L HN 0.617 nan 8.230 nan 0.000 0.418 47 S N 1.113 116.778 115.700 -0.058 0.000 2.654 47 S HA 0.766 5.236 4.470 -0.001 0.000 0.283 47 S C -0.727 173.872 174.600 -0.002 0.000 1.180 47 S CA -0.594 57.609 58.200 0.005 0.000 1.021 47 S CB 1.427 64.694 63.200 0.112 0.000 1.018 47 S HN 0.398 nan 8.310 nan 0.000 0.532 48 V N 1.140 121.077 119.914 0.038 0.000 2.735 48 V HA 0.834 4.953 4.120 -0.001 0.000 0.310 48 V C -1.441 174.764 176.094 0.185 0.000 1.061 48 V CA -0.879 61.500 62.300 0.132 0.000 0.913 48 V CB 1.580 33.477 31.823 0.124 0.000 1.005 48 V HN 0.858 nan 8.190 nan 0.000 0.428 49 D N 3.280 123.800 120.400 0.200 0.000 2.753 49 D HA 0.525 5.164 4.640 -0.001 0.000 0.224 49 D C -2.430 173.988 176.300 0.197 0.000 1.213 49 D CA -1.169 52.932 54.000 0.169 0.000 0.833 49 D CB 2.813 43.732 40.800 0.199 0.000 1.607 49 D HN 0.261 nan 8.370 nan 0.000 0.463 50 P HA -0.210 nan 4.420 nan 0.000 0.216 50 P C 1.140 178.672 177.300 0.387 0.000 1.150 50 P CA 1.119 64.443 63.100 0.374 0.000 0.843 50 P CB -0.107 31.791 31.700 0.330 0.000 0.787 51 Y N -1.237 119.235 120.300 0.286 0.000 2.315 51 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 51 Y C 1.884 177.776 175.900 -0.014 0.000 1.154 51 Y CA 0.946 59.089 58.100 0.072 0.000 1.229 51 Y CB -1.814 36.673 38.460 0.044 0.000 0.980 51 Y HN -0.111 nan 8.280 nan 0.000 0.540 52 M N 0.147 119.374 119.600 -0.622 0.000 2.446 52 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 52 M C 2.137 178.282 176.300 -0.257 0.000 1.066 52 M CA 1.540 56.480 55.300 -0.599 0.000 1.087 52 M CB -0.281 32.042 32.600 -0.462 0.000 1.406 52 M HN 0.201 nan 8.290 nan 0.000 0.459 53 R N 0.907 121.484 120.500 0.128 0.000 2.096 53 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 53 R C 1.854 178.176 176.300 0.036 0.000 1.127 53 R CA 1.957 58.224 56.100 0.278 0.000 0.968 53 R CB -1.211 29.358 30.300 0.448 0.000 0.861 53 R HN 0.453 nan 8.270 nan 0.000 0.440 54 C N 0.537 119.786 119.300 -0.085 0.000 2.440 54 C HA 0.035 4.494 4.460 -0.001 0.000 0.278 54 C C 2.073 176.939 174.990 -0.208 0.000 1.295 54 C CA 0.720 59.644 59.018 -0.157 0.000 1.738 54 C CB -0.662 26.938 27.740 -0.233 0.000 1.987 54 C HN 0.464 nan 8.230 nan 0.000 0.492 55 K N 0.634 120.813 120.400 -0.369 0.000 2.504 55 K HA 0.065 4.385 4.320 -0.001 0.000 0.195 55 K C 1.562 177.992 176.600 -0.284 0.000 1.036 55 K CA 0.820 56.762 56.287 -0.574 0.000 0.984 55 K CB -0.130 31.528 32.500 -1.404 0.000 0.788 55 K HN 0.586 nan 8.250 nan 0.000 0.488 56 M N 0.438 119.988 119.600 -0.084 0.000 2.556 56 M HA 0.025 4.504 4.480 -0.001 0.000 0.245 56 M C -0.154 176.158 176.300 0.019 0.000 1.128 56 M CA 0.215 55.564 55.300 0.083 0.000 1.069 56 M CB 0.167 32.823 32.600 0.094 0.000 1.469 56 M HN -0.024 nan 8.290 nan 0.000 0.494 57 N N 1.009 119.696 118.700 -0.022 0.000 2.524 57 N HA 0.067 4.807 4.740 -0.001 0.000 0.283 57 N C 0.499 175.994 175.510 -0.024 0.000 1.142 57 N CA -0.026 53.012 53.050 -0.019 0.000 0.984 57 N CB 0.944 39.414 38.487 -0.029 0.000 1.155 57 N HN 0.165 nan 8.380 nan 0.000 0.467 58 E N -0.062 120.129 120.200 -0.015 0.000 2.160 58 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 58 E C -0.379 176.205 176.600 -0.026 0.000 0.991 58 E CA 1.187 57.578 56.400 -0.015 0.000 0.810 58 E CB 0.126 29.820 29.700 -0.010 0.000 0.742 58 E HN 0.573 nan 8.360 nan 0.000 0.466 59 D N -1.097 119.284 120.400 -0.032 0.000 2.593 59 D HA 0.026 4.666 4.640 -0.001 0.000 0.251 59 D C 0.758 177.019 176.300 -0.065 0.000 1.140 59 D CA -0.271 53.703 54.000 -0.043 0.000 0.855 59 D CB 1.529 42.310 40.800 -0.031 0.000 1.267 59 D HN -0.106 nan 8.370 nan 0.000 0.532 60 T N 1.233 115.730 114.554 -0.095 0.000 2.995 60 T HA 0.169 4.519 4.350 -0.001 0.000 0.269 60 T C 1.760 176.378 174.700 -0.137 0.000 1.091 60 T CA 0.799 62.817 62.100 -0.136 0.000 1.128 60 T CB -0.416 68.339 68.868 -0.187 0.000 0.891 60 T HN 1.079 nan 8.240 nan 0.000 0.492 61 G N 0.413 109.151 108.800 -0.104 0.000 2.148 61 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.254 61 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.254 61 G C 0.153 174.983 174.900 -0.116 0.000 0.981 61 G CA 0.359 45.410 45.100 -0.080 0.000 0.670 61 G HN 0.859 nan 8.290 nan 0.000 0.528 62 T N -0.554 113.886 114.554 -0.191 0.000 2.916 62 T HA 0.496 4.845 4.350 -0.001 0.000 0.298 62 T C 0.169 174.720 174.700 -0.248 0.000 1.031 62 T CA -0.247 61.668 62.100 -0.310 0.000 0.993 62 T CB 1.693 70.185 68.868 -0.625 0.000 1.045 62 T HN 0.001 nan 8.240 nan 0.000 0.454 63 D N 0.594 120.904 120.400 -0.150 0.000 2.349 63 D HA 0.063 4.703 4.640 -0.001 0.000 0.215 63 D C 0.925 177.240 176.300 0.025 0.000 1.016 63 D CA 0.466 54.444 54.000 -0.035 0.000 0.870 63 D CB 0.059 40.877 40.800 0.029 0.000 0.917 63 D HN 0.735 nan 8.370 nan 0.000 0.524 64 Y N -1.062 119.224 120.300 -0.024 0.000 2.636 64 Y HA 0.497 5.047 4.550 -0.001 0.000 0.260 64 Y C -0.441 175.455 175.900 -0.007 0.000 1.177 64 Y CA -0.733 57.357 58.100 -0.017 0.000 1.209 64 Y CB -0.079 38.362 38.460 -0.033 0.000 1.166 64 Y HN -0.255 nan 8.280 nan 0.000 0.531 65 L N 1.947 123.067 121.223 -0.171 0.000 2.439 65 L HA 0.829 5.168 4.340 -0.001 0.000 0.270 65 L C -0.378 176.424 176.870 -0.114 0.000 0.972 65 L CA -1.369 53.393 54.840 -0.129 0.000 0.836 65 L CB 1.983 43.885 42.059 -0.261 0.000 1.255 65 L HN 0.250 nan 8.230 nan 0.000 0.404 66 A N 5.235 128.019 122.820 -0.061 0.000 2.302 66 A HA 0.835 5.155 4.320 -0.001 0.000 0.285 66 A C -2.449 175.048 177.584 -0.146 0.000 1.105 66 A CA -1.398 50.599 52.037 -0.067 0.000 0.816 66 A CB 0.280 19.277 19.000 -0.005 0.000 1.067 66 A HN 0.395 nan 8.150 nan 0.000 0.489 67 P HA 0.115 nan 4.420 nan 0.000 0.274 67 P C -0.758 176.531 177.300 -0.018 0.000 1.237 67 P CA -0.211 62.817 63.100 -0.120 0.000 0.793 67 P CB 0.551 32.219 31.700 -0.053 0.000 0.977 68 W N 1.212 122.464 121.300 -0.080 0.000 2.313 68 W HA 0.219 4.879 4.660 -0.001 0.000 0.328 68 W C 0.666 177.128 176.519 -0.095 0.000 1.197 68 W CA 0.134 57.417 57.345 -0.103 0.000 1.235 68 W CB 0.375 29.746 29.460 -0.149 0.000 1.158 68 W HN 0.333 nan 8.180 nan 0.000 0.578 69 Q N 1.666 121.546 119.800 0.133 0.000 2.215 69 Q HA 0.439 4.778 4.340 -0.001 0.000 0.256 69 Q C -0.052 175.940 176.000 -0.013 0.000 0.972 69 Q CA -1.071 54.755 55.803 0.040 0.000 0.889 69 Q CB 1.713 30.460 28.738 0.016 0.000 1.281 69 Q HN 0.347 nan 8.270 nan 0.000 0.456 70 L N 0.943 122.149 121.223 -0.028 0.000 2.456 70 L HA 0.120 4.459 4.340 -0.001 0.000 0.272 70 L C 1.031 177.866 176.870 -0.060 0.000 1.189 70 L CA 0.585 55.391 54.840 -0.056 0.000 0.846 70 L CB 0.085 42.116 42.059 -0.046 0.000 1.111 70 L HN 0.957 nan 8.230 nan 0.000 0.475 71 A N 2.013 124.789 122.820 -0.074 0.000 3.172 71 A HA -0.227 4.093 4.320 -0.001 0.000 0.263 71 A C 0.398 177.934 177.584 -0.082 0.000 1.215 71 A CA 1.145 53.143 52.037 -0.065 0.000 1.065 71 A CB -1.866 17.106 19.000 -0.045 0.000 1.148 71 A HN 0.790 nan 8.150 nan 0.000 0.904 72 Q N -0.878 118.860 119.800 -0.103 0.000 2.301 72 Q HA 0.599 4.938 4.340 -0.001 0.000 0.267 72 Q C 0.102 175.990 176.000 -0.187 0.000 1.035 72 Q CA -0.382 55.348 55.803 -0.121 0.000 0.856 72 Q CB 2.390 31.076 28.738 -0.086 0.000 1.337 72 Q HN 0.787 nan 8.270 nan 0.000 0.450 73 V N 1.613 121.407 119.914 -0.200 0.000 2.673 73 V HA 0.264 4.383 4.120 -0.001 0.000 0.303 73 V C -0.153 175.692 176.094 -0.415 0.000 1.046 73 V CA 0.328 62.480 62.300 -0.247 0.000 1.126 73 V CB 0.425 32.126 31.823 -0.202 0.000 0.934 73 V HN 0.865 nan 8.190 nan 0.000 0.487 74 A N 5.822 128.232 122.820 -0.683 0.000 2.249 74 A HA 0.721 5.040 4.320 -0.001 0.000 0.281 74 A C -0.086 176.853 177.584 -1.075 0.000 1.127 74 A CA 0.117 51.321 52.037 -1.389 0.000 0.833 74 A CB 0.428 18.049 19.000 -2.298 0.000 1.140 74 A HN 1.128 nan 8.150 nan 0.000 0.502 75 D N -2.428 117.413 120.400 -0.930 0.000 2.671 75 D HA 0.580 5.219 4.640 -0.001 0.000 0.273 75 D C -0.374 176.005 176.300 0.131 0.000 1.264 75 D CA 0.355 54.207 54.000 -0.248 0.000 0.788 75 D CB 1.058 41.900 40.800 0.070 0.000 1.324 75 D HN 1.470 nan 8.370 nan 0.000 0.424 76 G N -1.254 107.728 108.800 0.304 0.000 2.336 76 G HA2 0.514 4.473 3.960 -0.001 0.000 0.286 76 G HA3 0.514 4.473 3.960 -0.001 0.000 0.286 76 G C -0.497 174.497 174.900 0.157 0.000 1.269 76 G CA -0.278 44.907 45.100 0.141 0.000 0.873 76 G HN 0.718 nan 8.290 nan 0.000 0.494 77 G N -0.516 108.361 108.800 0.128 0.000 2.313 77 G HA2 0.601 4.560 3.960 -0.001 0.000 0.250 77 G HA3 0.601 4.560 3.960 -0.001 0.000 0.250 77 G C 0.403 175.402 174.900 0.164 0.000 1.281 77 G CA 1.059 46.295 45.100 0.228 0.000 0.917 77 G HN 1.524 nan 8.290 nan 0.000 0.501 78 G N 0.520 109.396 108.800 0.127 0.000 2.672 78 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 78 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 78 G C -1.592 172.998 174.900 -0.516 0.000 1.375 78 G CA -0.597 44.292 45.100 -0.352 0.000 0.890 78 G HN 0.668 nan 8.290 nan 0.000 0.476 79 I N 0.728 120.837 120.570 -0.769 0.000 2.571 79 I HA 0.736 4.906 4.170 -0.001 0.000 0.289 79 I C -0.005 175.769 176.117 -0.572 0.000 1.115 79 I CA -0.289 60.738 61.300 -0.454 0.000 1.045 79 I CB 1.375 39.356 38.000 -0.030 0.000 1.238 79 I HN 0.877 nan 8.210 nan 0.000 0.424 80 G N 5.473 114.080 108.800 -0.320 0.000 2.975 80 G HA2 0.653 4.613 3.960 -0.001 0.000 0.291 80 G HA3 0.653 4.613 3.960 -0.001 0.000 0.291 80 G C -1.831 173.270 174.900 0.334 0.000 1.334 80 G CA -0.454 44.694 45.100 0.080 0.000 0.843 80 G HN 0.475 nan 8.290 nan 0.000 0.548 81 V N -0.001 120.084 119.914 0.286 0.000 2.638 81 V HA 0.591 4.710 4.120 -0.001 0.000 0.306 81 V C -0.312 175.831 176.094 0.080 0.000 1.052 81 V CA -0.665 61.718 62.300 0.138 0.000 0.885 81 V CB 1.677 33.539 31.823 0.065 0.000 0.999 81 V HN 0.651 nan 8.190 nan 0.000 0.424 82 V N 6.498 126.414 119.914 0.003 0.000 2.740 82 V HA 0.245 4.364 4.120 -0.001 0.000 0.303 82 V C 0.959 177.045 176.094 -0.013 0.000 1.054 82 V CA 0.433 62.736 62.300 0.006 0.000 1.106 82 V CB 0.958 32.767 31.823 -0.023 0.000 0.957 82 V HN 1.057 nan 8.190 nan 0.000 0.486 83 E N 2.015 122.219 120.200 0.007 0.000 2.306 83 E HA 0.214 4.564 4.350 -0.001 0.000 0.201 83 E C 0.396 176.995 176.600 -0.002 0.000 0.874 83 E CA 0.029 56.430 56.400 0.001 0.000 0.972 83 E CB 1.038 30.746 29.700 0.013 0.000 0.957 83 E HN 0.765 nan 8.360 nan 0.000 0.492 84 E N 0.493 120.695 120.200 0.004 0.000 2.367 84 E HA 0.403 4.752 4.350 -0.001 0.000 0.273 84 E C -1.685 174.920 176.600 0.009 0.000 0.903 84 E CA -0.442 55.961 56.400 0.005 0.000 0.764 84 E CB 2.345 32.048 29.700 0.006 0.000 1.252 84 E HN -0.037 nan 8.360 nan 0.000 0.446 85 S N 2.517 118.226 115.700 0.015 0.000 2.626 85 S HA 0.310 4.780 4.470 -0.001 0.000 0.275 85 S C -0.959 173.667 174.600 0.044 0.000 1.175 85 S CA -0.626 57.593 58.200 0.031 0.000 0.982 85 S CB 0.820 64.038 63.200 0.030 0.000 1.093 85 S HN 0.479 nan 8.310 nan 0.000 0.472 86 K N 3.129 123.564 120.400 0.058 0.000 2.681 86 K HA 0.179 4.499 4.320 -0.001 0.000 0.211 86 K C -0.386 176.260 176.600 0.077 0.000 1.075 86 K CA -0.378 55.937 56.287 0.048 0.000 1.141 86 K CB 0.169 32.685 32.500 0.028 0.000 0.896 86 K HN 0.608 nan 8.250 nan 0.000 0.470 87 H N 0.913 119.980 119.070 -0.006 0.000 2.589 87 H HA 0.154 4.710 4.556 -0.001 0.000 0.351 87 H C 0.576 175.902 175.328 -0.003 0.000 1.074 87 H CA -0.312 55.733 56.048 -0.004 0.000 1.203 87 H CB 1.512 31.272 29.762 -0.004 0.000 1.558 87 H HN 0.020 nan 8.280 nan 0.000 0.522 88 Q N 3.682 123.506 119.800 0.039 0.000 2.061 88 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 88 Q C 1.639 177.746 176.000 0.179 0.000 0.984 88 Q CA 1.615 57.466 55.803 0.079 0.000 0.846 88 Q CB -0.168 28.553 28.738 -0.028 0.000 0.902 88 Q HN 0.691 nan 8.270 nan 0.000 0.421 89 K N 0.105 120.706 120.400 0.335 0.000 2.574 89 K HA -0.021 4.298 4.320 -0.001 0.000 0.193 89 K C 0.042 176.693 176.600 0.085 0.000 1.035 89 K CA 0.328 56.720 56.287 0.176 0.000 0.982 89 K CB 0.038 32.638 32.500 0.166 0.000 0.795 89 K HN 0.059 nan 8.250 nan 0.000 0.491 90 L N 0.654 121.931 121.223 0.089 0.000 2.431 90 L HA 0.389 4.729 4.340 -0.001 0.000 0.266 90 L C -0.831 176.052 176.870 0.021 0.000 0.978 90 L CA -0.881 53.970 54.840 0.018 0.000 0.822 90 L CB 2.592 44.628 42.059 -0.038 0.000 1.310 90 L HN -0.073 nan 8.230 nan 0.000 0.409 91 T N 0.181 114.731 114.554 -0.006 0.000 2.883 91 T HA 0.274 4.624 4.350 -0.001 0.000 0.296 91 T C -0.720 173.954 174.700 -0.043 0.000 1.117 91 T CA -0.866 61.226 62.100 -0.014 0.000 1.006 91 T CB 2.224 71.087 68.868 -0.009 0.000 1.191 91 T HN 0.439 nan 8.240 nan 0.000 0.508 92 K N 0.613 120.989 120.400 -0.040 0.000 2.543 92 K HA 0.189 4.508 4.320 -0.001 0.000 0.279 92 K C 1.313 177.850 176.600 -0.105 0.000 1.001 92 K CA 1.696 57.948 56.287 -0.059 0.000 1.088 92 K CB -0.501 31.976 32.500 -0.038 0.000 0.863 92 K HN 0.929 nan 8.250 nan 0.000 0.488 93 G N 2.822 111.524 108.800 -0.164 0.000 2.199 93 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 93 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 93 G C -0.353 174.227 174.900 -0.533 0.000 0.982 93 G CA 0.214 45.132 45.100 -0.302 0.000 0.632 93 G HN 0.734 nan 8.290 nan 0.000 0.529 94 D N 0.212 120.409 120.400 -0.339 0.000 2.389 94 D HA 0.471 5.110 4.640 -0.001 0.000 0.247 94 D C 0.150 176.227 176.300 -0.372 0.000 1.128 94 D CA 0.228 54.050 54.000 -0.295 0.000 0.884 94 D CB 0.309 41.042 40.800 -0.112 0.000 1.194 94 D HN 0.037 nan 8.370 nan 0.000 0.441 95 F N 1.448 121.421 119.950 0.039 0.000 2.405 95 F HA 0.290 4.816 4.527 -0.001 0.000 0.355 95 F C 0.606 176.422 175.800 0.026 0.000 1.121 95 F CA -0.821 57.205 58.000 0.042 0.000 1.112 95 F CB 1.026 40.047 39.000 0.036 0.000 1.126 95 F HN -0.026 nan 8.300 nan 0.000 0.481 96 V N -0.103 119.967 119.914 0.261 0.000 3.074 96 V HA 0.904 5.023 4.120 -0.001 0.000 0.314 96 V C -0.514 175.768 176.094 0.313 0.000 1.117 96 V CA -0.584 61.853 62.300 0.228 0.000 1.014 96 V CB 1.668 33.624 31.823 0.222 0.000 1.057 96 V HN 0.693 nan 8.190 nan 0.000 0.438 97 T N 0.459 115.185 114.554 0.285 0.000 2.865 97 T HA 0.796 5.145 4.350 -0.001 0.000 0.294 97 T C -0.909 174.051 174.700 0.432 0.000 1.119 97 T CA 0.207 62.505 62.100 0.329 0.000 1.007 97 T CB 1.870 70.820 68.868 0.137 0.000 1.225 97 T HN 1.621 nan 8.240 nan 0.000 0.515 98 S N 0.667 116.679 115.700 0.520 0.000 2.552 98 S HA 0.484 4.954 4.470 -0.001 0.000 0.272 98 S C -0.891 173.990 174.600 0.468 0.000 1.150 98 S CA -0.569 57.924 58.200 0.489 0.000 0.849 98 S CB 1.175 64.666 63.200 0.484 0.000 1.113 98 S HN 0.711 nan 8.310 nan 0.000 0.458 99 F N 2.295 122.369 119.950 0.206 0.000 2.727 99 F HA 0.442 4.968 4.527 -0.001 0.000 0.302 99 F C -0.178 175.484 175.800 -0.231 0.000 1.097 99 F CA 0.080 58.067 58.000 -0.022 0.000 1.330 99 F CB 0.316 39.214 39.000 -0.171 0.000 1.084 99 F HN 0.642 nan 8.300 nan 0.000 0.578 100 Y N -0.489 119.952 120.300 0.235 0.000 2.713 100 Y HA 0.137 4.686 4.550 -0.001 0.000 0.269 100 Y C 0.170 176.177 175.900 0.178 0.000 1.106 100 Y CA -1.087 57.097 58.100 0.140 0.000 1.174 100 Y CB -0.500 38.036 38.460 0.126 0.000 1.186 100 Y HN 0.074 nan 8.280 nan 0.000 0.555 101 W N 6.661 128.068 121.300 0.180 0.000 2.381 101 W HA 0.153 4.812 4.660 -0.001 0.000 0.321 101 W C -2.632 174.020 176.519 0.222 0.000 1.407 101 W CA -1.943 55.519 57.345 0.195 0.000 1.274 101 W CB 1.008 30.584 29.460 0.194 0.000 1.310 101 W HN 0.093 nan 8.180 nan 0.000 0.551 102 P HA -0.028 nan 4.420 nan 0.000 0.277 102 P C -0.563 177.068 177.300 0.551 0.000 1.240 102 P CA 0.006 63.251 63.100 0.241 0.000 0.798 102 P CB 0.642 32.364 31.700 0.037 0.000 0.979 103 W N 2.801 124.164 121.300 0.106 0.000 2.081 103 W HA 0.296 4.955 4.660 -0.001 0.000 0.433 103 W C 0.364 176.944 176.519 0.101 0.000 0.876 103 W CA 0.156 57.550 57.345 0.082 0.000 1.631 103 W CB -0.981 28.443 29.460 -0.060 0.000 1.757 103 W HN 0.320 nan 8.180 nan 0.000 0.298 104 Q N -0.164 119.866 119.800 0.384 0.000 2.416 104 Q HA 0.272 4.611 4.340 -0.001 0.000 0.281 104 Q C 0.866 177.041 176.000 0.291 0.000 1.067 104 Q CA -0.701 55.305 55.803 0.338 0.000 0.809 104 Q CB 2.282 31.239 28.738 0.365 0.000 1.418 104 Q HN -0.097 nan 8.270 nan 0.000 0.411 105 T N 0.611 115.294 114.554 0.216 0.000 2.708 105 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 105 T C 0.106 174.905 174.700 0.164 0.000 1.037 105 T CA 1.552 63.731 62.100 0.131 0.000 1.146 105 T CB 0.094 68.997 68.868 0.058 0.000 0.865 105 T HN 0.245 nan 8.240 nan 0.000 0.435 106 K N -0.683 119.822 120.400 0.176 0.000 2.509 106 K HA 0.745 5.065 4.320 -0.001 0.000 0.266 106 K C -1.441 175.279 176.600 0.200 0.000 0.987 106 K CA -0.809 55.578 56.287 0.166 0.000 0.868 106 K CB 2.631 35.176 32.500 0.075 0.000 1.421 106 K HN 0.159 nan 8.250 nan 0.000 0.444 107 A N 1.072 123.970 122.820 0.129 0.000 2.599 107 A HA 0.674 4.993 4.320 -0.001 0.000 0.290 107 A C -1.706 175.883 177.584 0.007 0.000 1.101 107 A CA -0.692 51.388 52.037 0.072 0.000 0.674 107 A CB 1.040 20.001 19.000 -0.065 0.000 1.277 107 A HN 0.588 nan 8.150 nan 0.000 0.419 108 I N 1.674 122.242 120.570 -0.005 0.000 2.420 108 I HA 0.373 4.542 4.170 -0.001 0.000 0.282 108 I C -0.888 175.188 176.117 -0.069 0.000 1.019 108 I CA -0.107 61.180 61.300 -0.021 0.000 1.130 108 I CB 0.978 38.987 38.000 0.014 0.000 1.262 108 I HN 0.478 nan 8.210 nan 0.000 0.454 109 L N 4.448 125.604 121.223 -0.112 0.000 2.304 109 L HA 0.531 4.870 4.340 -0.001 0.000 0.268 109 L C -0.577 176.243 176.870 -0.083 0.000 1.010 109 L CA -0.995 53.762 54.840 -0.138 0.000 0.813 109 L CB 1.564 43.467 42.059 -0.260 0.000 1.315 109 L HN 0.360 nan 8.230 nan 0.000 0.445 110 D N 0.318 120.676 120.400 -0.069 0.000 2.295 110 D HA 0.221 4.861 4.640 -0.001 0.000 0.248 110 D C 1.012 177.275 176.300 -0.062 0.000 1.154 110 D CA 0.321 54.302 54.000 -0.031 0.000 0.857 110 D CB 1.874 42.663 40.800 -0.018 0.000 1.117 110 D HN 0.656 nan 8.370 nan 0.000 0.468 111 G N 3.231 111.984 108.800 -0.077 0.000 2.503 111 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.221 111 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.221 111 G C 1.378 176.059 174.900 -0.363 0.000 1.131 111 G CA 0.497 45.376 45.100 -0.368 0.000 0.756 111 G HN 0.456 nan 8.290 nan 0.000 0.572 112 N N 0.981 119.624 118.700 -0.094 0.000 2.459 112 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 112 N C 2.156 177.661 175.510 -0.009 0.000 1.046 112 N CA 1.008 54.060 53.050 0.002 0.000 0.904 112 N CB -0.212 38.328 38.487 0.089 0.000 0.964 112 N HN 0.357 nan 8.380 nan 0.000 0.444 113 G N 0.012 108.800 108.800 -0.020 0.000 2.985 113 G HA2 0.201 4.161 3.960 -0.001 0.000 0.209 113 G HA3 0.201 4.161 3.960 -0.001 0.000 0.209 113 G C 0.435 175.365 174.900 0.051 0.000 1.165 113 G CA -0.062 45.048 45.100 0.017 0.000 0.776 113 G HN 0.102 nan 8.290 nan 0.000 0.541 114 L N 0.250 121.476 121.223 0.006 0.000 2.334 114 L HA 0.551 4.890 4.340 -0.001 0.000 0.273 114 L C -0.542 176.355 176.870 0.045 0.000 1.013 114 L CA -0.795 54.076 54.840 0.051 0.000 0.816 114 L CB 2.226 44.292 42.059 0.013 0.000 1.278 114 L HN -0.018 nan 8.230 nan 0.000 0.431 115 E N 1.877 122.131 120.200 0.090 0.000 2.176 115 E HA 0.275 4.624 4.350 -0.001 0.000 0.267 115 E C -1.097 175.525 176.600 0.037 0.000 0.893 115 E CA -0.874 55.560 56.400 0.056 0.000 0.761 115 E CB 2.806 32.547 29.700 0.069 0.000 1.133 115 E HN 0.325 nan 8.360 nan 0.000 0.409 116 K N 2.503 122.912 120.400 0.013 0.000 2.368 116 K HA 0.198 4.517 4.320 -0.001 0.000 0.282 116 K C -0.346 176.222 176.600 -0.054 0.000 1.035 116 K CA -0.395 55.896 56.287 0.006 0.000 0.973 116 K CB 0.590 33.097 32.500 0.011 0.000 0.957 116 K HN 0.332 nan 8.250 nan 0.000 0.474 117 V N 0.449 120.292 119.914 -0.118 0.000 2.769 117 V HA 0.387 4.506 4.120 -0.001 0.000 0.312 117 V C -0.614 175.414 176.094 -0.109 0.000 1.058 117 V CA -1.063 61.019 62.300 -0.364 0.000 0.952 117 V CB 1.671 32.845 31.823 -1.082 0.000 1.019 117 V HN 0.821 nan 8.190 nan 0.000 0.445 118 D N 3.083 123.481 120.400 -0.003 0.000 2.317 118 D HA 0.486 5.125 4.640 -0.001 0.000 0.234 118 D C -1.720 174.792 176.300 0.353 0.000 1.112 118 D CA -2.164 51.950 54.000 0.188 0.000 0.840 118 D CB 2.046 42.952 40.800 0.175 0.000 1.078 118 D HN 0.292 nan 8.370 nan 0.000 0.486 119 P HA -0.225 nan 4.420 nan 0.000 0.217 119 P C 1.201 178.631 177.300 0.216 0.000 1.148 119 P CA 1.159 64.415 63.100 0.261 0.000 0.834 119 P CB 0.148 31.943 31.700 0.158 0.000 0.783 120 Q N -0.120 119.801 119.800 0.203 0.000 2.112 120 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 120 Q C 1.927 178.039 176.000 0.187 0.000 0.987 120 Q CA 1.440 57.344 55.803 0.167 0.000 0.858 120 Q CB -0.700 28.122 28.738 0.140 0.000 0.905 120 Q HN 0.222 nan 8.270 nan 0.000 0.420 121 L N 0.384 121.748 121.223 0.234 0.000 2.187 121 L HA -0.118 4.221 4.340 -0.001 0.000 0.213 121 L C 1.935 178.894 176.870 0.150 0.000 1.100 121 L CA 0.948 55.914 54.840 0.210 0.000 0.765 121 L CB -0.281 41.948 42.059 0.283 0.000 0.904 121 L HN 0.313 nan 8.230 nan 0.000 0.437 122 V N -5.540 114.396 119.914 0.037 0.000 3.214 122 V HA 0.257 4.376 4.120 -0.001 0.000 0.330 122 V C 0.161 176.406 176.094 0.251 0.000 1.403 122 V CA -0.360 61.914 62.300 -0.043 0.000 1.143 122 V CB 0.035 31.528 31.823 -0.550 0.000 1.098 122 V HN 0.270 nan 8.190 nan 0.000 0.463 123 D N 1.270 121.859 120.400 0.316 0.000 2.911 123 D HA -0.187 4.453 4.640 -0.001 0.000 0.227 123 D C 1.528 177.917 176.300 0.149 0.000 1.164 123 D CA 2.049 56.218 54.000 0.282 0.000 0.782 123 D CB -1.408 39.657 40.800 0.442 0.000 1.094 123 D HN 1.327 nan 8.370 nan 0.000 0.425 124 G N -0.744 108.072 108.800 0.026 0.000 2.241 124 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.244 124 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.244 124 G C 0.185 174.898 174.900 -0.311 0.000 0.998 124 G CA 0.224 45.247 45.100 -0.128 0.000 0.621 124 G HN 0.595 nan 8.290 nan 0.000 0.519 125 H N 1.680 120.531 119.070 -0.366 0.000 3.216 125 H HA 0.338 4.894 4.556 -0.001 0.000 0.263 125 H C 1.954 176.870 175.328 -0.687 0.000 1.601 125 H CA 0.306 55.949 56.048 -0.675 0.000 1.509 125 H CB -0.015 28.937 29.762 -1.349 0.000 1.759 125 H HN 0.296 nan 8.280 nan 0.000 0.533 126 L N 1.544 122.562 121.223 -0.340 0.000 2.189 126 L HA -0.231 4.108 4.340 -0.001 0.000 0.214 126 L C 2.468 179.223 176.870 -0.192 0.000 1.097 126 L CA 1.302 56.051 54.840 -0.151 0.000 0.764 126 L CB -0.406 41.591 42.059 -0.102 0.000 0.900 126 L HN 0.481 nan 8.230 nan 0.000 0.436 127 S N -1.421 113.927 115.700 -0.587 0.000 2.442 127 S HA -0.178 4.291 4.470 -0.001 0.000 0.236 127 S C 1.843 176.310 174.600 -0.222 0.000 1.007 127 S CA 0.594 58.382 58.200 -0.686 0.000 0.965 127 S CB -0.558 61.936 63.200 -1.176 0.000 0.773 127 S HN 0.343 nan 8.310 nan 0.000 0.504 128 Y N 0.914 120.980 120.300 -0.390 0.000 2.403 128 Y HA 0.126 4.675 4.550 -0.001 0.000 0.291 128 Y C 1.543 177.234 175.900 -0.348 0.000 1.143 128 Y CA -0.711 57.132 58.100 -0.430 0.000 1.257 128 Y CB -1.212 36.871 38.460 -0.628 0.000 0.984 128 Y HN 0.288 nan 8.280 nan 0.000 0.550 129 F N -0.865 119.089 119.950 0.007 0.000 2.771 129 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 129 F C 1.575 177.382 175.800 0.012 0.000 1.177 129 F CA 0.720 58.724 58.000 0.007 0.000 1.450 129 F CB -0.454 38.554 39.000 0.013 0.000 1.114 129 F HN -0.015 nan 8.300 nan 0.000 0.587 130 L N -1.824 119.478 121.223 0.132 0.000 2.693 130 L HA 0.354 4.693 4.340 -0.001 0.000 0.235 130 L C 1.520 178.431 176.870 0.068 0.000 1.127 130 L CA 0.239 55.142 54.840 0.105 0.000 0.914 130 L CB -0.081 42.012 42.059 0.058 0.000 1.193 130 L HN 0.174 nan 8.230 nan 0.000 0.502 131 G N -0.994 107.819 108.800 0.022 0.000 3.190 131 G HA2 0.312 4.271 3.960 -0.001 0.000 0.191 131 G HA3 0.312 4.271 3.960 -0.001 0.000 0.191 131 G C 1.035 175.891 174.900 -0.072 0.000 1.523 131 G CA 0.517 45.601 45.100 -0.026 0.000 0.842 131 G HN -0.045 nan 8.290 nan 0.000 0.782 132 A N -0.062 122.653 122.820 -0.176 0.000 1.940 132 A HA 0.076 4.395 4.320 -0.001 0.000 0.219 132 A C 1.567 179.061 177.584 -0.149 0.000 1.176 132 A CA 1.384 53.306 52.037 -0.192 0.000 0.631 132 A CB -0.373 18.422 19.000 -0.342 0.000 0.814 132 A HN 0.291 nan 8.150 nan 0.000 0.446 133 I N -0.604 119.856 120.570 -0.182 0.000 3.801 133 I HA 0.307 4.477 4.170 -0.001 0.000 0.338 133 I C 0.873 177.018 176.117 0.046 0.000 1.513 133 I CA 0.464 61.700 61.300 -0.106 0.000 1.197 133 I CB -1.174 36.667 38.000 -0.264 0.000 1.300 133 I HN 0.262 nan 8.210 nan 0.000 0.433 134 G N -0.300 108.514 108.800 0.023 0.000 2.846 134 G HA2 0.285 4.244 3.960 -0.001 0.000 0.299 134 G HA3 0.285 4.244 3.960 -0.001 0.000 0.299 134 G C 0.662 175.544 174.900 -0.030 0.000 1.242 134 G CA -0.272 44.863 45.100 0.058 0.000 0.800 134 G HN -0.092 nan 8.290 nan 0.000 0.538 135 M N 0.425 120.010 119.600 -0.025 0.000 2.113 135 M HA -0.096 4.383 4.480 -0.001 0.000 0.255 135 M C -0.499 175.779 176.300 -0.036 0.000 1.073 135 M CA 2.442 57.691 55.300 -0.085 0.000 1.091 135 M CB -1.538 31.054 32.600 -0.012 0.000 1.309 135 M HN 0.210 nan 8.290 nan 0.000 0.407 136 P HA -0.074 nan 4.420 nan 0.000 0.215 136 P C 1.392 178.711 177.300 0.031 0.000 1.153 136 P CA 2.126 65.260 63.100 0.057 0.000 0.853 136 P CB -0.530 31.208 31.700 0.063 0.000 0.788 137 G N -0.627 108.169 108.800 -0.006 0.000 2.422 137 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 137 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 137 G C 1.377 176.278 174.900 0.002 0.000 1.140 137 G CA 0.375 45.471 45.100 -0.006 0.000 0.775 137 G HN 0.132 nan 8.290 nan 0.000 0.545 138 L N 1.089 122.281 121.223 -0.053 0.000 2.056 138 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 138 L C 3.080 179.961 176.870 0.019 0.000 1.078 138 L CA 1.771 56.553 54.840 -0.096 0.000 0.749 138 L CB -1.197 40.651 42.059 -0.352 0.000 0.901 138 L HN 0.153 nan 8.230 nan 0.000 0.433 139 T N -1.164 113.431 114.554 0.068 0.000 2.720 139 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 139 T C 2.073 176.982 174.700 0.348 0.000 1.037 139 T CA 1.738 63.994 62.100 0.261 0.000 1.144 139 T CB -0.131 68.880 68.868 0.238 0.000 0.864 139 T HN 0.294 nan 8.240 nan 0.000 0.444 140 S N 0.909 116.745 115.700 0.228 0.000 2.371 140 S HA 0.044 4.513 4.470 -0.001 0.000 0.224 140 S C 1.874 176.556 174.600 0.136 0.000 1.029 140 S CA 0.468 58.768 58.200 0.166 0.000 0.978 140 S CB -0.368 62.775 63.200 -0.096 0.000 0.833 140 S HN 0.244 nan 8.310 nan 0.000 0.466 141 L N 2.112 123.393 121.223 0.098 0.000 1.988 141 L HA 0.127 4.466 4.340 -0.001 0.000 0.207 141 L C 1.946 178.837 176.870 0.035 0.000 1.071 141 L CA 1.624 56.518 54.840 0.090 0.000 0.744 141 L CB -0.769 41.339 42.059 0.081 0.000 0.893 141 L HN 0.252 nan 8.230 nan 0.000 0.433 142 I N -0.243 120.349 120.570 0.036 0.000 2.264 142 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 142 I C 2.444 178.420 176.117 -0.235 0.000 1.111 142 I CA 1.279 62.566 61.300 -0.022 0.000 1.382 142 I CB -1.053 37.005 38.000 0.097 0.000 1.060 142 I HN 0.463 nan 8.210 nan 0.000 0.418 143 G N 0.438 109.076 108.800 -0.271 0.000 2.440 143 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 143 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 143 G C 1.691 176.286 174.900 -0.508 0.000 1.154 143 G CA 0.982 45.533 45.100 -0.915 0.000 0.767 143 G HN 0.253 nan 8.290 nan 0.000 0.552 144 V N 0.169 119.997 119.914 -0.143 0.000 2.283 144 V HA -0.179 3.940 4.120 -0.001 0.000 0.243 144 V C 2.814 178.808 176.094 -0.166 0.000 1.039 144 V CA 2.082 64.331 62.300 -0.085 0.000 1.016 144 V CB -0.622 31.220 31.823 0.032 0.000 0.650 144 V HN 0.372 nan 8.190 nan 0.000 0.449 145 Q N -0.693 119.025 119.800 -0.136 0.000 2.181 145 Q HA -0.199 4.141 4.340 -0.001 0.000 0.205 145 Q C 2.243 178.111 176.000 -0.219 0.000 0.980 145 Q CA 1.427 57.149 55.803 -0.135 0.000 0.862 145 Q CB 0.027 28.724 28.738 -0.070 0.000 0.905 145 Q HN 0.608 nan 8.270 nan 0.000 0.429 146 E N -0.484 119.534 120.200 -0.304 0.000 2.251 146 E HA -0.008 4.341 4.350 -0.001 0.000 0.194 146 E C 1.256 177.610 176.600 -0.409 0.000 0.964 146 E CA 0.627 56.833 56.400 -0.324 0.000 0.868 146 E CB 0.452 29.930 29.700 -0.372 0.000 0.828 146 E HN 0.113 nan 8.360 nan 0.000 0.481 147 K N -0.256 119.862 120.400 -0.469 0.000 2.402 147 K HA 0.223 4.543 4.320 -0.001 0.000 0.203 147 K C 1.676 178.051 176.600 -0.376 0.000 1.077 147 K CA 0.427 56.477 56.287 -0.395 0.000 1.051 147 K CB 0.983 33.274 32.500 -0.350 0.000 0.907 147 K HN 0.078 nan 8.250 nan 0.000 0.554 148 G N 0.695 109.265 108.800 -0.384 0.000 2.430 148 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 148 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 148 G C 0.217 175.002 174.900 -0.191 0.000 1.146 148 G CA 0.124 45.096 45.100 -0.214 0.000 0.793 148 G HN 0.429 nan 8.290 nan 0.000 0.537 149 H N -0.470 118.463 119.070 -0.228 0.000 2.604 149 H HA -0.124 4.431 4.556 -0.001 0.000 0.321 149 H C 0.139 175.394 175.328 -0.122 0.000 1.132 149 H CA 0.730 56.631 56.048 -0.245 0.000 1.129 149 H CB -1.752 27.676 29.762 -0.557 0.000 1.526 149 H HN 0.321 nan 8.280 nan 0.000 0.415 150 I N 0.744 121.296 120.570 -0.029 0.000 2.396 150 I HA 0.150 4.319 4.170 -0.001 0.000 0.292 150 I C 0.662 176.780 176.117 0.002 0.000 0.999 150 I CA -0.036 61.258 61.300 -0.009 0.000 1.310 150 I CB 1.581 39.566 38.000 -0.025 0.000 1.404 150 I HN 0.195 nan 8.210 nan 0.000 0.496 151 S N 5.759 121.465 115.700 0.010 0.000 2.659 151 S HA 0.632 5.102 4.470 -0.001 0.000 0.312 151 S C -0.131 174.474 174.600 0.009 0.000 1.114 151 S CA -0.684 57.524 58.200 0.013 0.000 1.063 151 S CB 1.001 64.212 63.200 0.018 0.000 0.996 151 S HN 0.708 nan 8.310 nan 0.000 0.478 152 A N 3.314 126.141 122.820 0.011 0.000 2.603 152 A HA 0.432 4.752 4.320 -0.001 0.000 0.235 152 A C 1.684 179.274 177.584 0.009 0.000 1.035 152 A CA 0.823 52.866 52.037 0.011 0.000 0.755 152 A CB -1.074 17.937 19.000 0.017 0.000 0.954 152 A HN 2.307 nan 8.150 nan 0.000 0.511 153 G N 1.213 110.017 108.800 0.006 0.000 2.322 153 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.264 153 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.264 153 G C 1.586 176.488 174.900 0.004 0.000 0.992 153 G CA 1.424 46.527 45.100 0.005 0.000 0.624 153 G HN 1.919 nan 8.290 nan 0.000 0.543 154 S N 0.752 116.455 115.700 0.005 0.000 2.528 154 S HA -0.086 4.383 4.470 -0.001 0.000 0.244 154 S C 1.365 175.967 174.600 0.002 0.000 0.982 154 S CA 1.392 59.595 58.200 0.005 0.000 0.953 154 S CB -0.525 62.681 63.200 0.010 0.000 0.754 154 S HN 0.829 nan 8.310 nan 0.000 0.529 155 N N 1.436 120.135 118.700 -0.002 0.000 2.738 155 N HA -0.133 4.606 4.740 -0.001 0.000 0.249 155 N C -0.754 174.750 175.510 -0.011 0.000 1.047 155 N CA 0.769 53.815 53.050 -0.006 0.000 0.707 155 N CB -1.317 37.169 38.487 -0.003 0.000 0.937 155 N HN 0.709 nan 8.380 nan 0.000 0.545 156 Q N -0.223 119.567 119.800 -0.016 0.000 2.317 156 Q HA 0.428 4.767 4.340 -0.001 0.000 0.229 156 Q C 0.166 176.141 176.000 -0.041 0.000 0.984 156 Q CA 0.002 55.794 55.803 -0.018 0.000 0.911 156 Q CB 0.912 29.646 28.738 -0.006 0.000 1.217 156 Q HN 0.026 nan 8.270 nan 0.000 0.501 157 T N 1.785 116.317 114.554 -0.035 0.000 2.779 157 T HA 0.449 4.798 4.350 -0.001 0.000 0.280 157 T C -0.799 173.871 174.700 -0.050 0.000 0.987 157 T CA -0.524 61.543 62.100 -0.054 0.000 0.966 157 T CB 0.689 69.534 68.868 -0.038 0.000 0.933 157 T HN 0.437 nan 8.240 nan 0.000 0.442 158 M N 4.669 124.215 119.600 -0.090 0.000 2.149 158 M HA 0.577 5.057 4.480 -0.001 0.000 0.342 158 M C -1.496 174.781 176.300 -0.038 0.000 1.068 158 M CA -0.644 54.619 55.300 -0.061 0.000 0.991 158 M CB 0.728 33.251 32.600 -0.129 0.000 1.596 158 M HN 0.291 nan 8.290 nan 0.000 0.439 159 V N 5.930 125.875 119.914 0.053 0.000 2.394 159 V HA 0.466 4.586 4.120 -0.001 0.000 0.282 159 V C -0.576 175.692 176.094 0.290 0.000 1.031 159 V CA -0.622 61.725 62.300 0.078 0.000 0.881 159 V CB 1.723 33.506 31.823 -0.067 0.000 0.982 159 V HN 0.679 nan 8.190 nan 0.000 0.451 160 V N 4.832 124.901 119.914 0.259 0.000 2.409 160 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 160 V C 0.287 176.610 176.094 0.383 0.000 1.020 160 V CA -0.437 62.074 62.300 0.351 0.000 0.848 160 V CB 1.899 33.855 31.823 0.222 0.000 0.990 160 V HN 0.992 nan 8.190 nan 0.000 0.430 161 S N 2.760 118.734 115.700 0.456 0.000 2.693 161 S HA 0.666 5.136 4.470 -0.001 0.000 0.276 161 S C 1.150 175.910 174.600 0.267 0.000 1.192 161 S CA 0.039 58.450 58.200 0.353 0.000 0.994 161 S CB 1.347 64.770 63.200 0.372 0.000 1.012 161 S HN 2.090 nan 8.310 nan 0.000 0.550 162 G N -0.069 108.861 108.800 0.218 0.000 2.361 162 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.294 162 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.294 162 G C 0.907 175.904 174.900 0.162 0.000 1.004 162 G CA 0.473 45.678 45.100 0.175 0.000 0.870 162 G HN 1.479 nan 8.290 nan 0.000 0.510 163 A N -0.619 122.310 122.820 0.182 0.000 2.024 163 A HA 0.309 4.629 4.320 -0.001 0.000 0.220 163 A C 2.504 180.124 177.584 0.061 0.000 1.164 163 A CA 2.073 54.211 52.037 0.168 0.000 0.643 163 A CB -0.241 18.901 19.000 0.237 0.000 0.806 163 A HN 1.830 nan 8.150 nan 0.000 0.451 164 A N -0.730 122.136 122.820 0.077 0.000 2.379 164 A HA 0.530 4.850 4.320 -0.001 0.000 0.236 164 A C 1.138 178.774 177.584 0.086 0.000 1.272 164 A CA 0.543 52.655 52.037 0.125 0.000 0.886 164 A CB -0.688 18.376 19.000 0.107 0.000 0.962 164 A HN 0.639 nan 8.150 nan 0.000 0.504 165 G N -2.266 106.579 108.800 0.075 0.000 2.568 165 G HA2 0.475 4.435 3.960 -0.001 0.000 0.293 165 G HA3 0.475 4.435 3.960 -0.001 0.000 0.293 165 G C 1.101 176.031 174.900 0.050 0.000 1.347 165 G CA 0.135 45.266 45.100 0.051 0.000 1.039 165 G HN 0.408 nan 8.290 nan 0.000 0.523 166 A N -1.080 121.763 122.820 0.039 0.000 1.835 166 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 166 A C 2.527 180.121 177.584 0.018 0.000 1.199 166 A CA 2.155 54.206 52.037 0.024 0.000 0.615 166 A CB -1.122 17.895 19.000 0.029 0.000 0.838 166 A HN 0.613 nan 8.150 nan 0.000 0.444 167 C N -0.869 118.458 119.300 0.046 0.000 2.425 167 C HA 0.024 4.484 4.460 -0.001 0.000 0.277 167 C C 2.981 177.877 174.990 -0.157 0.000 1.280 167 C CA 0.553 59.575 59.018 0.006 0.000 1.744 167 C CB -1.672 26.164 27.740 0.161 0.000 1.989 167 C HN 0.729 nan 8.230 nan 0.000 0.491 168 G N 0.927 109.692 108.800 -0.057 0.000 2.404 168 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.215 168 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.215 168 G C 1.799 176.708 174.900 0.015 0.000 1.174 168 G CA 1.421 46.480 45.100 -0.067 0.000 0.780 168 G HN 0.641 nan 8.290 nan 0.000 0.537 169 S N 0.586 116.316 115.700 0.050 0.000 2.383 169 S HA -0.017 4.452 4.470 -0.001 0.000 0.229 169 S C 2.368 177.004 174.600 0.061 0.000 1.030 169 S CA 1.254 59.497 58.200 0.073 0.000 1.002 169 S CB -0.388 62.859 63.200 0.078 0.000 0.829 169 S HN 0.294 nan 8.310 nan 0.000 0.467 170 L N 1.113 122.317 121.223 -0.031 0.000 2.072 170 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 170 L C 3.251 180.045 176.870 -0.127 0.000 1.079 170 L CA 1.021 55.824 54.840 -0.061 0.000 0.752 170 L CB -0.926 41.097 42.059 -0.059 0.000 0.906 170 L HN 0.465 nan 8.230 nan 0.000 0.436 171 A N 0.628 123.273 122.820 -0.292 0.000 1.877 171 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 171 A C 2.411 179.809 177.584 -0.311 0.000 1.186 171 A CA 1.751 53.520 52.037 -0.446 0.000 0.620 171 A CB -1.318 16.942 19.000 -1.234 0.000 0.822 171 A HN 0.423 nan 8.150 nan 0.000 0.443 172 G N -0.794 107.849 108.800 -0.261 0.000 2.476 172 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 172 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 172 G C 1.626 176.272 174.900 -0.424 0.000 1.164 172 G CA 1.120 45.885 45.100 -0.559 0.000 0.768 172 G HN 0.651 nan 8.290 nan 0.000 0.560 173 Q N -0.320 119.402 119.800 -0.129 0.000 2.079 173 Q HA 0.059 4.399 4.340 -0.001 0.000 0.200 173 Q C 2.629 178.490 176.000 -0.231 0.000 0.974 173 Q CA 0.862 56.599 55.803 -0.110 0.000 0.840 173 Q CB -0.152 28.543 28.738 -0.072 0.000 0.898 173 Q HN 0.530 nan 8.270 nan 0.000 0.430 174 I N 0.484 120.921 120.570 -0.223 0.000 2.394 174 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 174 I C 2.289 178.296 176.117 -0.183 0.000 1.136 174 I CA 0.923 62.087 61.300 -0.226 0.000 1.425 174 I CB -0.578 37.410 38.000 -0.020 0.000 1.079 174 I HN 0.277 nan 8.210 nan 0.000 0.425 175 G N 0.026 108.701 108.800 -0.208 0.000 2.491 175 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 175 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 175 G C 1.413 176.169 174.900 -0.240 0.000 1.180 175 G CA 1.159 46.121 45.100 -0.229 0.000 0.774 175 G HN 0.394 nan 8.290 nan 0.000 0.562 176 H N 0.045 118.973 119.070 -0.236 0.000 2.321 176 H HA 0.045 4.601 4.556 -0.001 0.000 0.300 176 H C 2.712 177.919 175.328 -0.201 0.000 1.087 176 H CA 1.308 57.231 56.048 -0.208 0.000 1.319 176 H CB -0.125 29.505 29.762 -0.221 0.000 1.379 176 H HN 0.257 nan 8.280 nan 0.000 0.501 177 L N 0.152 121.276 121.223 -0.165 0.000 2.187 177 L HA -0.177 4.162 4.340 -0.001 0.000 0.213 177 L C 1.628 178.456 176.870 -0.069 0.000 1.100 177 L CA 0.814 55.502 54.840 -0.253 0.000 0.765 177 L CB -0.166 41.440 42.059 -0.756 0.000 0.904 177 L HN 0.327 nan 8.230 nan 0.000 0.437 178 L N -0.852 120.352 121.223 -0.031 0.000 2.592 178 L HA 0.182 4.521 4.340 -0.001 0.000 0.227 178 L C 1.454 178.330 176.870 0.011 0.000 1.127 178 L CA 0.679 55.544 54.840 0.041 0.000 0.884 178 L CB -0.088 42.002 42.059 0.052 0.000 1.065 178 L HN 0.512 nan 8.230 nan 0.000 0.457 179 G N -1.400 107.394 108.800 -0.010 0.000 2.380 179 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.197 179 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.197 179 G C 0.346 175.231 174.900 -0.025 0.000 1.001 179 G CA -0.260 44.836 45.100 -0.007 0.000 0.668 179 G HN 0.230 nan 8.290 nan 0.000 0.483 180 C N 2.351 121.609 119.300 -0.070 0.000 2.679 180 C HA 0.518 4.977 4.460 -0.001 0.000 0.417 180 C C 2.242 177.179 174.990 -0.089 0.000 1.302 180 C CA 0.799 59.752 59.018 -0.108 0.000 1.973 180 C CB 1.078 28.696 27.740 -0.204 0.000 2.715 180 C HN 0.873 nan 8.230 nan 0.000 0.628 181 S N 0.915 116.579 115.700 -0.059 0.000 2.502 181 S HA 0.115 4.585 4.470 -0.001 0.000 0.215 181 S C 0.461 175.065 174.600 0.008 0.000 1.009 181 S CA -0.038 58.170 58.200 0.013 0.000 0.908 181 S CB 0.166 63.374 63.200 0.013 0.000 0.801 181 S HN 0.814 nan 8.310 nan 0.000 0.505 182 R N 0.493 120.932 120.500 -0.101 0.000 2.575 182 R HA 0.679 5.018 4.340 -0.001 0.000 0.293 182 R C -2.204 173.943 176.300 -0.255 0.000 0.983 182 R CA -0.431 55.610 56.100 -0.098 0.000 0.887 182 R CB 2.054 32.326 30.300 -0.046 0.000 1.184 182 R HN 0.145 nan 8.270 nan 0.000 0.445 183 V N 5.070 124.799 119.914 -0.309 0.000 2.525 183 V HA 0.443 4.563 4.120 -0.001 0.000 0.299 183 V C -0.825 175.139 176.094 -0.217 0.000 1.034 183 V CA -0.698 61.350 62.300 -0.421 0.000 0.863 183 V CB 2.032 33.344 31.823 -0.853 0.000 0.999 183 V HN 0.516 nan 8.190 nan 0.000 0.423 184 V N 3.670 123.515 119.914 -0.115 0.000 2.604 184 V HA 0.849 4.969 4.120 -0.001 0.000 0.305 184 V C 0.540 176.733 176.094 0.165 0.000 1.043 184 V CA -0.310 62.025 62.300 0.058 0.000 0.888 184 V CB 2.064 33.906 31.823 0.032 0.000 0.995 184 V HN 0.926 nan 8.190 nan 0.000 0.429 185 G N 3.796 112.825 108.800 0.382 0.000 2.432 185 G HA2 0.798 4.757 3.960 -0.001 0.000 0.331 185 G HA3 0.798 4.757 3.960 -0.001 0.000 0.331 185 G C -1.078 173.958 174.900 0.227 0.000 1.170 185 G CA -0.615 44.733 45.100 0.412 0.000 0.943 185 G HN 0.596 nan 8.290 nan 0.000 0.483 186 I N 0.688 121.390 120.570 0.219 0.000 2.436 186 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 186 I C 0.088 176.345 176.117 0.232 0.000 1.010 186 I CA -0.679 60.743 61.300 0.204 0.000 1.098 186 I CB 1.711 39.840 38.000 0.215 0.000 1.266 186 I HN 0.726 nan 8.210 nan 0.000 0.434 187 C N 1.555 120.961 119.300 0.178 0.000 3.285 187 C HA 0.736 5.195 4.460 -0.001 0.000 0.320 187 C C 1.258 176.147 174.990 -0.169 0.000 1.411 187 C CA -0.495 58.598 59.018 0.125 0.000 1.429 187 C CB 1.076 28.846 27.740 0.051 0.000 1.812 187 C HN 0.911 nan 8.230 nan 0.000 0.454 188 G N -0.569 108.053 108.800 -0.296 0.000 2.920 188 G HA2 0.427 4.386 3.960 -0.001 0.000 0.208 188 G HA3 0.427 4.386 3.960 -0.001 0.000 0.208 188 G C 0.343 174.964 174.900 -0.464 0.000 1.159 188 G CA 1.113 45.723 45.100 -0.817 0.000 0.784 188 G HN 1.106 nan 8.290 nan 0.000 0.535 189 T N -1.714 112.689 114.554 -0.252 0.000 2.886 189 T HA 0.256 4.606 4.350 -0.001 0.000 0.330 189 T C 0.475 175.115 174.700 -0.101 0.000 1.488 189 T CA -0.578 61.425 62.100 -0.163 0.000 1.054 189 T CB 1.515 70.308 68.868 -0.125 0.000 1.348 189 T HN -0.102 nan 8.240 nan 0.000 0.489 190 Q N 1.264 121.018 119.800 -0.077 0.000 2.061 190 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 190 Q C 1.773 177.753 176.000 -0.034 0.000 0.984 190 Q CA 1.864 57.638 55.803 -0.049 0.000 0.846 190 Q CB -0.101 28.614 28.738 -0.039 0.000 0.902 190 Q HN 0.754 nan 8.270 nan 0.000 0.421 191 E N 0.524 120.701 120.200 -0.038 0.000 2.160 191 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 191 E C 1.991 178.589 176.600 -0.004 0.000 0.991 191 E CA 0.774 57.159 56.400 -0.025 0.000 0.810 191 E CB 0.053 29.727 29.700 -0.044 0.000 0.742 191 E HN 0.301 nan 8.360 nan 0.000 0.466 192 K N 0.152 120.540 120.400 -0.019 0.000 2.062 192 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 192 K C 2.359 178.991 176.600 0.054 0.000 1.051 192 K CA 0.973 57.275 56.287 0.024 0.000 0.941 192 K CB -0.251 32.239 32.500 -0.016 0.000 0.719 192 K HN 0.195 nan 8.250 nan 0.000 0.440 193 C N 1.135 120.433 119.300 -0.004 0.000 2.398 193 C HA -0.147 4.313 4.460 -0.001 0.000 0.276 193 C C 2.627 177.601 174.990 -0.026 0.000 1.222 193 C CA 0.504 59.508 59.018 -0.022 0.000 1.746 193 C CB -0.823 26.904 27.740 -0.021 0.000 2.039 193 C HN 0.443 nan 8.230 nan 0.000 0.470 194 L N 0.475 121.698 121.223 0.000 0.000 2.083 194 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 194 L C 2.093 178.970 176.870 0.012 0.000 1.083 194 L CA 1.811 56.651 54.840 0.001 0.000 0.752 194 L CB -1.212 40.853 42.059 0.009 0.000 0.899 194 L HN 0.406 nan 8.230 nan 0.000 0.433 195 F N -0.218 119.665 119.950 -0.112 0.000 2.102 195 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 195 F C 1.993 177.679 175.800 -0.190 0.000 1.105 195 F CA 1.884 59.805 58.000 -0.132 0.000 1.239 195 F CB -0.551 38.368 39.000 -0.135 0.000 0.991 195 F HN 0.083 nan 8.300 nan 0.000 0.474 196 L N -0.513 120.439 121.223 -0.451 0.000 2.012 196 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 196 L C 2.638 179.243 176.870 -0.441 0.000 1.073 196 L CA 2.104 56.483 54.840 -0.767 0.000 0.748 196 L CB -1.329 40.292 42.059 -0.730 0.000 0.891 196 L HN 0.296 nan 8.230 nan 0.000 0.431 197 T N -1.446 112.983 114.554 -0.208 0.000 2.978 197 T HA -0.079 4.270 4.350 -0.001 0.000 0.262 197 T C 2.028 176.672 174.700 -0.092 0.000 1.063 197 T CA 1.266 63.316 62.100 -0.084 0.000 1.140 197 T CB -0.028 68.826 68.868 -0.024 0.000 0.886 197 T HN 0.503 nan 8.240 nan 0.000 0.470 198 S N -0.122 115.516 115.700 -0.103 0.000 2.458 198 S HA 0.168 4.637 4.470 -0.001 0.000 0.223 198 S C 1.750 176.291 174.600 -0.099 0.000 1.019 198 S CA 0.431 58.585 58.200 -0.076 0.000 0.937 198 S CB -0.115 63.061 63.200 -0.039 0.000 0.788 198 S HN 0.639 nan 8.310 nan 0.000 0.511 199 E N 0.335 120.429 120.200 -0.176 0.000 2.364 199 E HA 0.341 4.690 4.350 -0.001 0.000 0.203 199 E C 1.655 178.102 176.600 -0.255 0.000 0.888 199 E CA 0.099 56.389 56.400 -0.184 0.000 0.989 199 E CB 0.197 29.819 29.700 -0.129 0.000 0.985 199 E HN 0.379 nan 8.360 nan 0.000 0.499 200 L N -0.735 120.259 121.223 -0.382 0.000 2.408 200 L HA 0.262 4.602 4.340 -0.001 0.000 0.215 200 L C 1.298 178.135 176.870 -0.056 0.000 1.081 200 L CA 0.718 55.394 54.840 -0.273 0.000 0.840 200 L CB 0.325 42.104 42.059 -0.467 0.000 1.002 200 L HN 0.340 nan 8.230 nan 0.000 0.468 201 G N -0.138 108.638 108.800 -0.039 0.000 2.134 201 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.209 201 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.209 201 G C 0.026 175.023 174.900 0.163 0.000 0.993 201 G CA -0.585 44.512 45.100 -0.005 0.000 0.669 201 G HN 0.028 nan 8.290 nan 0.000 0.519 202 F N 1.483 121.401 119.950 -0.055 0.000 2.496 202 F HA 0.306 4.833 4.527 -0.001 0.000 0.344 202 F C 1.637 177.457 175.800 0.033 0.000 1.155 202 F CA -0.315 57.706 58.000 0.035 0.000 1.302 202 F CB 0.565 39.546 39.000 -0.031 0.000 1.159 202 F HN 0.072 nan 8.300 nan 0.000 0.595 203 D N 0.859 121.390 120.400 0.218 0.000 2.289 203 D HA 0.218 4.857 4.640 -0.001 0.000 0.207 203 D C 0.386 176.743 176.300 0.095 0.000 0.966 203 D CA 0.766 54.837 54.000 0.118 0.000 0.868 203 D CB 0.422 41.277 40.800 0.092 0.000 0.943 203 D HN 0.387 nan 8.370 nan 0.000 0.514 204 A N 0.010 122.907 122.820 0.129 0.000 2.610 204 A HA 0.708 5.028 4.320 -0.001 0.000 0.291 204 A C -1.688 175.975 177.584 0.132 0.000 1.086 204 A CA -0.349 51.746 52.037 0.096 0.000 0.677 204 A CB 1.760 20.796 19.000 0.059 0.000 1.278 204 A HN 0.065 nan 8.150 nan 0.000 0.414 205 A N -0.183 122.687 122.820 0.082 0.000 2.475 205 A HA 0.764 5.083 4.320 -0.001 0.000 0.301 205 A C -1.436 176.182 177.584 0.057 0.000 1.059 205 A CA -0.508 51.574 52.037 0.076 0.000 0.710 205 A CB 1.646 20.659 19.000 0.022 0.000 1.288 205 A HN 1.588 nan 8.150 nan 0.000 0.408 206 V N 2.646 122.601 119.914 0.069 0.000 2.531 206 V HA 0.371 4.491 4.120 -0.001 0.000 0.301 206 V C -0.514 175.614 176.094 0.056 0.000 1.034 206 V CA -0.880 61.456 62.300 0.060 0.000 0.865 206 V CB 1.851 33.719 31.823 0.075 0.000 0.995 206 V HN 0.878 nan 8.190 nan 0.000 0.424 207 N N 3.566 122.276 118.700 0.017 0.000 2.414 207 N HA 0.146 4.885 4.740 -0.001 0.000 0.256 207 N C 0.394 175.892 175.510 -0.019 0.000 1.029 207 N CA -0.417 52.602 53.050 -0.051 0.000 0.948 207 N CB 1.142 39.587 38.487 -0.070 0.000 1.102 207 N HN 0.728 nan 8.380 nan 0.000 0.496 208 Y N 3.028 123.339 120.300 0.018 0.000 2.546 208 Y HA 0.246 4.796 4.550 -0.001 0.000 0.287 208 Y C 1.810 177.717 175.900 0.012 0.000 1.158 208 Y CA 0.400 58.510 58.100 0.016 0.000 1.307 208 Y CB 0.002 38.476 38.460 0.023 0.000 1.036 208 Y HN 0.466 nan 8.280 nan 0.000 0.532 209 K N 1.237 121.498 120.400 -0.232 0.000 2.296 209 K HA -0.113 4.206 4.320 -0.001 0.000 0.200 209 K C 1.879 178.472 176.600 -0.012 0.000 1.048 209 K CA 1.407 57.631 56.287 -0.106 0.000 0.966 209 K CB -0.209 32.175 32.500 -0.193 0.000 0.754 209 K HN 0.520 nan 8.250 nan 0.000 0.466 210 T N -2.792 111.753 114.554 -0.015 0.000 2.929 210 T HA -0.008 4.341 4.350 -0.001 0.000 0.271 210 T C 1.465 176.183 174.700 0.029 0.000 1.085 210 T CA 1.240 63.342 62.100 0.004 0.000 1.125 210 T CB -0.355 68.514 68.868 0.001 0.000 0.874 210 T HN 0.423 nan 8.240 nan 0.000 0.494 211 G N 0.960 109.796 108.800 0.059 0.000 2.159 211 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.227 211 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.227 211 G C 0.009 174.937 174.900 0.047 0.000 0.986 211 G CA -0.037 45.100 45.100 0.060 0.000 0.651 211 G HN 0.648 nan 8.290 nan 0.000 0.523 212 N N -0.206 118.520 118.700 0.045 0.000 2.703 212 N HA 0.446 5.185 4.740 -0.001 0.000 0.283 212 N C 1.271 176.802 175.510 0.034 0.000 1.851 212 N CA -0.112 52.957 53.050 0.032 0.000 0.826 212 N CB 1.484 39.983 38.487 0.021 0.000 1.239 212 N HN 0.038 nan 8.380 nan 0.000 0.495 213 V N 0.151 120.092 119.914 0.045 0.000 2.343 213 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 213 V C 2.359 178.462 176.094 0.015 0.000 1.051 213 V CA 2.325 64.651 62.300 0.044 0.000 1.036 213 V CB -0.594 31.258 31.823 0.049 0.000 0.654 213 V HN 0.608 nan 8.190 nan 0.000 0.451 214 A N 0.329 123.153 122.820 0.007 0.000 1.859 214 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 214 A C 2.110 179.692 177.584 -0.004 0.000 1.209 214 A CA 2.433 54.467 52.037 -0.005 0.000 0.639 214 A CB -0.722 18.276 19.000 -0.003 0.000 0.835 214 A HN 0.555 nan 8.150 nan 0.000 0.450 215 E N -0.065 120.136 120.200 0.002 0.000 2.051 215 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 215 E C 2.230 178.832 176.600 0.004 0.000 0.991 215 E CA 1.625 58.026 56.400 0.002 0.000 0.799 215 E CB -0.419 29.284 29.700 0.005 0.000 0.748 215 E HN 0.767 nan 8.360 nan 0.000 0.449 216 Q N -0.289 119.517 119.800 0.010 0.000 2.096 216 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 216 Q C 2.049 178.053 176.000 0.007 0.000 0.982 216 Q CA 0.907 56.717 55.803 0.012 0.000 0.850 216 Q CB -0.196 28.555 28.738 0.022 0.000 0.901 216 Q HN 0.174 nan 8.270 nan 0.000 0.422 217 L N 1.151 122.375 121.223 0.002 0.000 2.017 217 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 217 L C 2.177 179.039 176.870 -0.014 0.000 1.073 217 L CA 1.724 56.557 54.840 -0.011 0.000 0.745 217 L CB -0.597 41.445 42.059 -0.029 0.000 0.894 217 L HN 0.110 nan 8.230 nan 0.000 0.432 218 R N -0.477 120.016 120.500 -0.013 0.000 2.122 218 R HA -0.274 4.065 4.340 -0.001 0.000 0.236 218 R C 2.155 178.450 176.300 -0.008 0.000 1.129 218 R CA 2.027 58.119 56.100 -0.012 0.000 0.925 218 R CB -0.764 29.530 30.300 -0.009 0.000 0.850 218 R HN 0.533 nan 8.270 nan 0.000 0.431 219 E N 0.568 120.765 120.200 -0.004 0.000 2.085 219 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 219 E C 1.813 178.413 176.600 0.000 0.000 0.994 219 E CA 1.403 57.803 56.400 -0.001 0.000 0.801 219 E CB -0.047 29.654 29.700 0.001 0.000 0.743 219 E HN 0.428 nan 8.360 nan 0.000 0.453 220 A N -0.379 122.442 122.820 0.002 0.000 2.072 220 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 220 A C 1.829 179.412 177.584 -0.001 0.000 1.156 220 A CA 0.747 52.787 52.037 0.005 0.000 0.701 220 A CB 0.038 19.046 19.000 0.014 0.000 0.816 220 A HN 0.448 nan 8.150 nan 0.000 0.458 221 C N 0.257 119.551 119.300 -0.009 0.000 3.115 221 C HA 0.238 4.698 4.460 -0.001 0.000 0.277 221 C C -2.239 172.742 174.990 -0.016 0.000 1.460 221 C CA -1.061 57.947 59.018 -0.016 0.000 1.789 221 C CB -0.049 27.675 27.740 -0.027 0.000 2.674 221 C HN 0.445 nan 8.230 nan 0.000 0.582 222 P HA 0.137 nan 4.420 nan 0.000 0.253 222 P C 0.756 178.049 177.300 -0.011 0.000 1.170 222 P CA 1.964 65.058 63.100 -0.011 0.000 0.806 222 P CB -0.182 31.514 31.700 -0.007 0.000 0.775 223 G N 1.971 110.764 108.800 -0.013 0.000 2.559 223 G HA2 0.243 4.202 3.960 -0.001 0.000 0.202 223 G HA3 0.243 4.202 3.960 -0.001 0.000 0.202 223 G C 0.326 175.217 174.900 -0.015 0.000 0.992 223 G CA 0.375 45.468 45.100 -0.012 0.000 0.764 223 G HN 0.874 nan 8.290 nan 0.000 0.525 224 G N -1.580 107.208 108.800 -0.019 0.000 2.829 224 G HA2 0.220 4.180 3.960 -0.001 0.000 0.628 224 G HA3 0.220 4.180 3.960 -0.001 0.000 0.628 224 G C -0.300 174.584 174.900 -0.026 0.000 1.412 224 G CA -0.046 45.040 45.100 -0.024 0.000 0.864 224 G HN 1.444 nan 8.290 nan 0.000 0.544 225 V N 1.011 120.907 119.914 -0.031 0.000 2.398 225 V HA 0.463 4.582 4.120 -0.001 0.000 0.286 225 V C 0.264 176.358 176.094 -0.001 0.000 1.026 225 V CA -0.044 62.240 62.300 -0.027 0.000 0.868 225 V CB 1.764 33.553 31.823 -0.057 0.000 0.982 225 V HN 0.770 nan 8.190 nan 0.000 0.443 226 D N 2.486 122.896 120.400 0.016 0.000 2.388 226 D HA 0.151 4.790 4.640 -0.001 0.000 0.208 226 D C 0.102 176.456 176.300 0.090 0.000 1.035 226 D CA 0.806 54.833 54.000 0.045 0.000 0.875 226 D CB 1.426 42.251 40.800 0.041 0.000 0.984 226 D HN 0.351 nan 8.370 nan 0.000 0.508 227 V N 1.239 121.206 119.914 0.088 0.000 2.668 227 V HA 0.219 4.338 4.120 -0.001 0.000 0.304 227 V C -1.593 174.622 176.094 0.202 0.000 1.071 227 V CA -0.995 61.385 62.300 0.133 0.000 0.894 227 V CB 2.674 34.552 31.823 0.091 0.000 1.008 227 V HN -0.018 nan 8.190 nan 0.000 0.425 228 Y N 5.611 125.935 120.300 0.041 0.000 2.426 228 Y HA 0.532 5.082 4.550 -0.001 0.000 0.325 228 Y C -1.071 174.858 175.900 0.049 0.000 0.989 228 Y CA -2.357 55.771 58.100 0.047 0.000 1.284 228 Y CB 1.314 39.789 38.460 0.026 0.000 1.104 228 Y HN 0.619 nan 8.280 nan 0.000 0.481 229 F N 6.305 126.285 119.950 0.050 0.000 2.434 229 F HA 0.273 4.799 4.527 -0.001 0.000 0.358 229 F C -0.172 175.435 175.800 -0.323 0.000 1.136 229 F CA -0.045 57.879 58.000 -0.127 0.000 1.157 229 F CB 0.230 39.210 39.000 -0.033 0.000 1.167 229 F HN 0.498 nan 8.300 nan 0.000 0.539 230 D N 4.905 124.886 120.400 -0.699 0.000 2.349 230 D HA 0.221 4.861 4.640 -0.001 0.000 0.232 230 D C -0.016 176.169 176.300 -0.191 0.000 1.071 230 D CA -0.225 53.374 54.000 -0.668 0.000 0.832 230 D CB 0.736 40.908 40.800 -1.047 0.000 1.086 230 D HN 0.489 nan 8.370 nan 0.000 0.504 231 N N 2.609 121.331 118.700 0.037 0.000 2.197 231 N HA 0.007 4.747 4.740 -0.001 0.000 0.201 231 N C 0.859 176.401 175.510 0.053 0.000 1.148 231 N CA 0.109 53.232 53.050 0.122 0.000 0.883 231 N CB 1.593 40.206 38.487 0.210 0.000 1.012 231 N HN 0.325 nan 8.380 nan 0.000 0.507 232 V N -0.532 119.405 119.914 0.038 0.000 3.473 232 V HA 0.360 4.479 4.120 -0.001 0.000 0.253 232 V C 0.963 177.057 176.094 0.001 0.000 1.340 232 V CA 0.929 63.227 62.300 -0.004 0.000 1.103 232 V CB -0.047 31.770 31.823 -0.011 0.000 0.881 232 V HN 0.331 nan 8.190 nan 0.000 0.451 233 G N 0.349 109.173 108.800 0.041 0.000 2.641 233 G HA2 0.238 4.197 3.960 -0.001 0.000 0.254 233 G HA3 0.238 4.197 3.960 -0.001 0.000 0.254 233 G C 1.024 175.942 174.900 0.031 0.000 1.315 233 G CA -0.059 45.070 45.100 0.049 0.000 0.907 233 G HN 2.110 nan 8.290 nan 0.000 0.572 234 G N -1.668 107.146 108.800 0.024 0.000 2.645 234 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.246 234 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.246 234 G C 0.751 175.651 174.900 -0.001 0.000 1.322 234 G CA 0.964 46.066 45.100 0.003 0.000 0.898 234 G HN 1.478 nan 8.290 nan 0.000 0.573 235 D N -0.246 120.141 120.400 -0.021 0.000 2.133 235 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 235 D C 2.609 178.892 176.300 -0.030 0.000 0.997 235 D CA 1.701 55.687 54.000 -0.023 0.000 0.840 235 D CB -0.121 40.661 40.800 -0.030 0.000 0.947 235 D HN 0.474 nan 8.370 nan 0.000 0.452 236 I N 0.675 121.208 120.570 -0.061 0.000 2.151 236 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 236 I C 2.532 178.652 176.117 0.005 0.000 1.080 236 I CA 0.957 62.225 61.300 -0.054 0.000 1.339 236 I CB -0.205 37.724 38.000 -0.120 0.000 1.039 236 I HN -0.093 nan 8.210 nan 0.000 0.409 237 S N 0.557 116.301 115.700 0.074 0.000 2.383 237 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 237 S C 1.701 176.341 174.600 0.066 0.000 1.026 237 S CA 1.049 59.350 58.200 0.167 0.000 0.981 237 S CB -0.293 63.055 63.200 0.247 0.000 0.818 237 S HN 0.423 nan 8.310 nan 0.000 0.472 238 N N 2.055 120.775 118.700 0.034 0.000 2.205 238 N HA -0.053 4.686 4.740 -0.001 0.000 0.186 238 N C 1.631 177.132 175.510 -0.015 0.000 1.015 238 N CA 1.218 54.276 53.050 0.013 0.000 0.862 238 N CB -0.502 37.989 38.487 0.006 0.000 0.986 238 N HN 0.434 nan 8.380 nan 0.000 0.429 239 A N 0.491 123.292 122.820 -0.032 0.000 1.872 239 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 239 A C 2.458 179.980 177.584 -0.103 0.000 1.187 239 A CA 0.986 52.991 52.037 -0.053 0.000 0.614 239 A CB -0.627 18.348 19.000 -0.042 0.000 0.826 239 A HN 0.088 nan 8.150 nan 0.000 0.442 240 V N 0.282 120.081 119.914 -0.191 0.000 2.407 240 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 240 V C 2.393 178.348 176.094 -0.232 0.000 1.055 240 V CA 1.958 64.054 62.300 -0.340 0.000 1.049 240 V CB -0.736 30.531 31.823 -0.927 0.000 0.662 240 V HN 0.547 nan 8.190 nan 0.000 0.455 241 I N -0.019 120.471 120.570 -0.133 0.000 2.179 241 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 241 I C 2.610 178.703 176.117 -0.041 0.000 1.088 241 I CA 1.590 62.867 61.300 -0.040 0.000 1.357 241 I CB -0.429 37.587 38.000 0.027 0.000 1.051 241 I HN 0.222 nan 8.210 nan 0.000 0.409 242 S N 0.053 115.729 115.700 -0.039 0.000 2.407 242 S HA -0.261 4.208 4.470 -0.001 0.000 0.235 242 S C 1.530 176.108 174.600 -0.038 0.000 1.036 242 S CA 1.373 59.554 58.200 -0.032 0.000 1.013 242 S CB -0.322 62.862 63.200 -0.028 0.000 0.820 242 S HN 0.522 nan 8.310 nan 0.000 0.476 243 Q N -0.248 119.520 119.800 -0.054 0.000 2.201 243 Q HA 0.326 4.665 4.340 -0.001 0.000 0.217 243 Q C -0.272 175.696 176.000 -0.052 0.000 0.860 243 Q CA -0.144 55.628 55.803 -0.051 0.000 0.984 243 Q CB 0.125 28.828 28.738 -0.057 0.000 1.095 243 Q HN 0.517 nan 8.270 nan 0.000 0.477 244 M N 0.663 120.234 119.600 -0.048 0.000 2.359 244 M HA 0.213 4.692 4.480 -0.001 0.000 0.322 244 M C 0.141 176.424 176.300 -0.028 0.000 1.166 244 M CA -0.398 54.880 55.300 -0.036 0.000 1.067 244 M CB 0.843 33.428 32.600 -0.025 0.000 1.523 244 M HN 0.075 nan 8.290 nan 0.000 0.467 245 N N 0.562 119.249 118.700 -0.022 0.000 2.476 245 N HA 0.252 4.991 4.740 -0.001 0.000 0.287 245 N C -0.857 174.636 175.510 -0.029 0.000 1.262 245 N CA -0.488 52.550 53.050 -0.020 0.000 0.980 245 N CB 0.452 38.932 38.487 -0.012 0.000 1.163 245 N HN 0.538 nan 8.380 nan 0.000 0.592 246 E N 1.051 121.235 120.200 -0.027 0.000 2.373 246 E HA 0.057 4.407 4.350 -0.001 0.000 0.267 246 E C -0.357 176.216 176.600 -0.044 0.000 1.032 246 E CA -0.094 56.284 56.400 -0.037 0.000 0.889 246 E CB 0.207 29.892 29.700 -0.027 0.000 0.984 246 E HN 0.352 nan 8.360 nan 0.000 0.425 247 N N 0.795 119.447 118.700 -0.079 0.000 2.747 247 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 247 N C -0.569 174.860 175.510 -0.136 0.000 1.107 247 N CA 1.218 54.204 53.050 -0.106 0.000 0.707 247 N CB -1.808 36.662 38.487 -0.028 0.000 1.054 247 N HN 0.501 nan 8.380 nan 0.000 0.555 248 S N -0.659 114.933 115.700 -0.179 0.000 2.713 248 S HA 0.607 5.076 4.470 -0.001 0.000 0.277 248 S C -0.125 174.225 174.600 -0.416 0.000 1.168 248 S CA -0.563 57.580 58.200 -0.095 0.000 0.994 248 S CB 2.093 65.281 63.200 -0.019 0.000 1.054 248 S HN 0.274 nan 8.310 nan 0.000 0.555 249 H N -0.690 118.415 119.070 0.060 0.000 2.771 249 H HA 0.464 5.020 4.556 -0.001 0.000 0.361 249 H C -1.125 174.238 175.328 0.058 0.000 1.108 249 H CA -0.552 55.539 56.048 0.070 0.000 1.201 249 H CB 1.488 31.328 29.762 0.130 0.000 1.681 249 H HN 0.486 nan 8.280 nan 0.000 0.534 250 I N 4.038 124.671 120.570 0.104 0.000 2.330 250 I HA 0.196 4.366 4.170 -0.001 0.000 0.289 250 I C 0.096 176.159 176.117 -0.091 0.000 1.001 250 I CA -0.564 60.749 61.300 0.022 0.000 1.193 250 I CB 1.112 39.121 38.000 0.015 0.000 1.345 250 I HN 0.288 nan 8.210 nan 0.000 0.461 251 I N 7.126 127.551 120.570 -0.243 0.000 2.337 251 I HA 0.074 4.244 4.170 -0.001 0.000 0.291 251 I C 0.005 175.857 176.117 -0.441 0.000 1.046 251 I CA -0.338 60.718 61.300 -0.406 0.000 1.324 251 I CB 0.928 38.534 38.000 -0.657 0.000 1.409 251 I HN 0.410 nan 8.210 nan 0.000 0.494 252 L N 8.027 129.122 121.223 -0.213 0.000 2.466 252 L HA 0.164 4.504 4.340 -0.001 0.000 0.248 252 L C 0.976 177.858 176.870 0.021 0.000 1.240 252 L CA 0.441 55.216 54.840 -0.109 0.000 1.180 252 L CB 0.273 42.331 42.059 -0.002 0.000 1.413 252 L HN 0.879 nan 8.230 nan 0.000 0.406 253 C N 2.030 121.232 119.300 -0.164 0.000 2.462 253 C HA 0.454 4.913 4.460 -0.001 0.000 0.278 253 C C 1.306 176.421 174.990 0.210 0.000 1.253 253 C CA 0.755 59.788 59.018 0.026 0.000 1.713 253 C CB -0.892 26.736 27.740 -0.188 0.000 2.049 253 C HN 0.812 nan 8.230 nan 0.000 0.477 254 G N -1.726 107.196 108.800 0.203 0.000 2.663 254 G HA2 0.537 4.497 3.960 -0.001 0.000 0.299 254 G HA3 0.537 4.497 3.960 -0.001 0.000 0.299 254 G C -1.775 173.311 174.900 0.310 0.000 1.372 254 G CA -0.083 45.225 45.100 0.346 0.000 0.781 254 G HN 0.265 nan 8.290 nan 0.000 0.491 255 Q N 0.224 120.235 119.800 0.353 0.000 3.316 255 Q HA 0.203 4.542 4.340 -0.001 0.000 0.295 255 Q C 0.822 176.668 176.000 -0.257 0.000 0.805 255 Q CA -0.356 55.550 55.803 0.172 0.000 0.914 255 Q CB 1.406 30.357 28.738 0.355 0.000 1.514 255 Q HN 0.610 nan 8.270 nan 0.000 0.387 256 I N 0.924 121.160 120.570 -0.556 0.000 2.530 256 I HA -0.301 3.868 4.170 -0.001 0.000 0.257 256 I C 1.939 177.794 176.117 -0.437 0.000 1.179 256 I CA 1.727 62.478 61.300 -0.914 0.000 1.440 256 I CB 0.391 38.109 38.000 -0.471 0.000 1.087 256 I HN 0.298 nan 8.210 nan 0.000 0.440 257 S N -0.392 115.188 115.700 -0.200 0.000 2.474 257 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 257 S C 1.677 176.278 174.600 0.002 0.000 0.997 257 S CA 0.605 58.755 58.200 -0.083 0.000 0.949 257 S CB -0.121 63.037 63.200 -0.070 0.000 0.766 257 S HN 0.515 nan 8.310 nan 0.000 0.517 258 Q N -0.610 119.233 119.800 0.071 0.000 2.350 258 Q HA 0.235 4.574 4.340 -0.001 0.000 0.225 258 Q C 1.042 177.241 176.000 0.331 0.000 0.878 258 Q CA 0.214 56.134 55.803 0.194 0.000 0.935 258 Q CB -0.455 28.427 28.738 0.240 0.000 1.099 258 Q HN 0.592 nan 8.270 nan 0.000 0.527 259 Y N 1.278 121.637 120.300 0.098 0.000 2.283 259 Y HA -0.126 4.423 4.550 -0.001 0.000 0.285 259 Y C 1.751 177.705 175.900 0.090 0.000 1.176 259 Y CA 0.822 58.982 58.100 0.100 0.000 1.229 259 Y CB -0.441 38.085 38.460 0.110 0.000 0.975 259 Y HN -0.038 nan 8.280 nan 0.000 0.537 260 S N -0.041 115.799 115.700 0.235 0.000 2.583 260 S HA 0.139 4.608 4.470 -0.001 0.000 0.239 260 S C -0.038 174.632 174.600 0.116 0.000 0.966 260 S CA -0.343 57.953 58.200 0.159 0.000 0.973 260 S CB -0.247 63.033 63.200 0.132 0.000 0.794 260 S HN 0.267 nan 8.310 nan 0.000 0.463 261 N N 1.442 120.215 118.700 0.122 0.000 2.335 261 N HA 0.202 4.942 4.740 -0.001 0.000 0.304 261 N C -1.063 174.495 175.510 0.081 0.000 1.135 261 N CA -0.643 52.460 53.050 0.089 0.000 0.817 261 N CB 0.716 39.252 38.487 0.083 0.000 1.294 261 N HN -0.014 nan 8.380 nan 0.000 0.497 262 D N 1.280 121.715 120.400 0.058 0.000 2.542 262 D HA 0.095 4.735 4.640 -0.001 0.000 0.242 262 D C -0.859 175.470 176.300 0.048 0.000 1.207 262 D CA 0.610 54.637 54.000 0.045 0.000 1.172 262 D CB -0.016 40.804 40.800 0.034 0.000 1.126 262 D HN 0.071 nan 8.370 nan 0.000 0.500 263 V N 3.836 123.786 119.914 0.060 0.000 2.655 263 V HA 0.186 4.306 4.120 -0.001 0.000 0.301 263 V C -2.226 173.909 176.094 0.069 0.000 1.082 263 V CA -1.528 60.811 62.300 0.064 0.000 0.899 263 V CB 2.321 34.196 31.823 0.086 0.000 1.014 263 V HN 0.233 nan 8.190 nan 0.000 0.429 264 P HA 0.049 nan 4.420 nan 0.000 0.260 264 P C 0.507 177.844 177.300 0.061 0.000 1.207 264 P CA 0.014 63.141 63.100 0.045 0.000 0.780 264 P CB 0.080 31.791 31.700 0.019 0.000 0.789 265 Y N 6.389 126.685 120.300 -0.006 0.000 2.181 265 Y HA -0.197 4.352 4.550 -0.001 0.000 0.279 265 Y C -1.245 174.685 175.900 0.050 0.000 1.228 265 Y CA 1.436 59.545 58.100 0.016 0.000 1.164 265 Y CB -1.747 36.691 38.460 -0.037 0.000 0.959 265 Y HN 0.339 nan 8.280 nan 0.000 0.521 266 P HA 0.193 nan 4.420 nan 0.000 0.208 266 P C -2.589 174.577 177.300 -0.223 0.000 1.863 266 P CA -1.247 61.586 63.100 -0.446 0.000 1.037 266 P CB 0.625 32.199 31.700 -0.210 0.000 1.881 267 P HA 0.141 nan 4.420 nan 0.000 0.269 267 P C -2.491 174.766 177.300 -0.072 0.000 1.215 267 P CA -1.202 61.851 63.100 -0.077 0.000 0.780 267 P CB -0.071 31.612 31.700 -0.029 0.000 0.898 268 P HA 0.320 nan 4.420 nan 0.000 0.292 268 P C 0.022 177.313 177.300 -0.016 0.000 1.283 268 P CA -0.543 62.540 63.100 -0.028 0.000 0.835 268 P CB 1.081 32.770 31.700 -0.019 0.000 1.017 269 L N 3.657 124.873 121.223 -0.012 0.000 2.499 269 L HA 0.098 4.438 4.340 -0.001 0.000 0.281 269 L C -1.720 175.150 176.870 -0.000 0.000 1.234 269 L CA -1.370 53.469 54.840 -0.001 0.000 0.839 269 L CB -0.697 41.364 42.059 0.002 0.000 1.104 269 L HN 0.273 nan 8.230 nan 0.000 0.500 270 P HA 0.093 nan 4.420 nan 0.000 0.269 270 P C -2.073 175.227 177.300 0.000 0.000 1.215 270 P CA -1.162 61.939 63.100 0.002 0.000 0.780 270 P CB 0.044 31.746 31.700 0.003 0.000 0.898 271 P HA -0.322 nan 4.420 nan 0.000 0.216 271 P C 1.295 178.594 177.300 -0.002 0.000 1.167 271 P CA 2.493 65.592 63.100 -0.001 0.000 0.914 271 P CB -0.477 31.222 31.700 -0.000 0.000 0.793 272 A N -0.963 121.856 122.820 -0.001 0.000 1.883 272 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 272 A C 2.415 179.997 177.584 -0.003 0.000 1.186 272 A CA 2.152 54.187 52.037 -0.003 0.000 0.624 272 A CB -1.724 17.274 19.000 -0.002 0.000 0.822 272 A HN 0.075 nan 8.150 nan 0.000 0.444 273 V N 0.108 120.021 119.914 -0.002 0.000 2.427 273 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 273 V C 2.613 178.706 176.094 -0.001 0.000 1.051 273 V CA 2.351 64.651 62.300 -0.001 0.000 1.048 273 V CB -0.647 31.178 31.823 0.004 0.000 0.666 273 V HN 0.743 nan 8.190 nan 0.000 0.456 274 E N 1.191 121.390 120.200 -0.002 0.000 2.077 274 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 274 E C 2.110 178.707 176.600 -0.006 0.000 0.989 274 E CA 1.816 58.214 56.400 -0.004 0.000 0.800 274 E CB -0.530 29.168 29.700 -0.004 0.000 0.746 274 E HN 0.494 nan 8.360 nan 0.000 0.452 275 A N 0.553 123.370 122.820 -0.006 0.000 1.908 275 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 275 A C 2.429 180.007 177.584 -0.010 0.000 1.181 275 A CA 1.687 53.719 52.037 -0.007 0.000 0.627 275 A CB -0.755 18.241 19.000 -0.006 0.000 0.818 275 A HN 0.377 nan 8.150 nan 0.000 0.445 276 I N -1.145 119.419 120.570 -0.010 0.000 2.315 276 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 276 I C 2.702 178.809 176.117 -0.017 0.000 1.117 276 I CA 1.402 62.694 61.300 -0.013 0.000 1.404 276 I CB -0.298 37.695 38.000 -0.013 0.000 1.071 276 I HN 0.379 nan 8.210 nan 0.000 0.419 277 R N 1.587 122.079 120.500 -0.014 0.000 2.083 277 R HA -0.244 4.096 4.340 -0.001 0.000 0.237 277 R C 2.317 178.601 176.300 -0.026 0.000 1.137 277 R CA 1.854 57.943 56.100 -0.019 0.000 0.951 277 R CB -0.199 30.093 30.300 -0.012 0.000 0.851 277 R HN 0.249 nan 8.270 nan 0.000 0.434 278 K N 0.636 121.025 120.400 -0.020 0.000 2.009 278 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 278 K C 1.849 178.435 176.600 -0.022 0.000 1.049 278 K CA 2.049 58.325 56.287 -0.020 0.000 0.929 278 K CB -0.059 32.433 32.500 -0.013 0.000 0.714 278 K HN 0.302 nan 8.250 nan 0.000 0.440 279 E N -0.018 120.170 120.200 -0.020 0.000 2.085 279 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 279 E C 1.913 178.498 176.600 -0.025 0.000 0.994 279 E CA 1.253 57.641 56.400 -0.020 0.000 0.801 279 E CB 0.033 29.723 29.700 -0.017 0.000 0.743 279 E HN 0.331 nan 8.360 nan 0.000 0.453 280 R N 0.580 121.062 120.500 -0.031 0.000 2.310 280 R HA 0.056 4.396 4.340 -0.001 0.000 0.202 280 R C 0.265 176.532 176.300 -0.055 0.000 0.933 280 R CA 0.210 56.287 56.100 -0.038 0.000 1.054 280 R CB -0.183 30.094 30.300 -0.037 0.000 0.985 280 R HN 0.067 nan 8.270 nan 0.000 0.489 281 N N 1.310 119.977 118.700 -0.056 0.000 2.726 281 N HA -0.167 4.573 4.740 -0.001 0.000 0.253 281 N C -1.155 174.276 175.510 -0.131 0.000 1.059 281 N CA 0.331 53.338 53.050 -0.073 0.000 0.701 281 N CB -1.208 37.242 38.487 -0.062 0.000 0.899 281 N HN 0.283 nan 8.380 nan 0.000 0.548 282 I N 0.903 121.400 120.570 -0.122 0.000 2.312 282 I HA 0.113 4.283 4.170 -0.001 0.000 0.291 282 I C 0.682 176.702 176.117 -0.162 0.000 1.031 282 I CA -0.469 60.727 61.300 -0.173 0.000 1.293 282 I CB 1.028 38.974 38.000 -0.090 0.000 1.403 282 I HN 0.124 nan 8.210 nan 0.000 0.484 283 T N 7.055 121.442 114.554 -0.277 0.000 2.769 283 T HA 0.166 4.516 4.350 -0.001 0.000 0.293 283 T C 0.366 175.069 174.700 0.006 0.000 0.931 283 T CA -0.083 61.969 62.100 -0.080 0.000 1.139 283 T CB 0.131 69.049 68.868 0.083 0.000 0.881 283 T HN 0.469 nan 8.240 nan 0.000 0.532 284 R N 3.175 123.686 120.500 0.019 0.000 2.494 284 R HA 0.213 4.552 4.340 -0.001 0.000 0.284 284 R C -0.650 175.671 176.300 0.035 0.000 1.525 284 R CA -0.338 55.774 56.100 0.020 0.000 1.460 284 R CB 0.512 30.814 30.300 0.003 0.000 1.134 284 R HN 0.666 nan 8.270 nan 0.000 0.592 285 E N 1.965 122.204 120.200 0.065 0.000 2.204 285 E HA 0.227 4.576 4.350 -0.001 0.000 0.276 285 E C -0.604 176.068 176.600 0.121 0.000 0.974 285 E CA -0.957 55.498 56.400 0.092 0.000 0.815 285 E CB 2.136 31.911 29.700 0.125 0.000 1.119 285 E HN 0.246 nan 8.360 nan 0.000 0.393 286 R N 1.903 122.478 120.500 0.125 0.000 2.640 286 R HA 0.054 4.393 4.340 -0.001 0.000 0.270 286 R C -1.179 175.285 176.300 0.275 0.000 1.024 286 R CA 0.348 56.552 56.100 0.173 0.000 1.085 286 R CB 0.296 30.685 30.300 0.149 0.000 0.963 286 R HN 0.409 nan 8.270 nan 0.000 0.426 287 F N 2.777 122.806 119.950 0.131 0.000 2.539 287 F HA 0.350 4.876 4.527 -0.001 0.000 0.328 287 F C -1.312 174.576 175.800 0.146 0.000 1.148 287 F CA -0.342 57.731 58.000 0.123 0.000 0.940 287 F CB 2.167 41.176 39.000 0.017 0.000 1.194 287 F HN 0.401 nan 8.300 nan 0.000 0.438 288 T N 6.236 120.444 114.554 -0.576 0.000 2.890 288 T HA 0.165 4.515 4.350 -0.001 0.000 0.295 288 T C 0.607 174.932 174.700 -0.625 0.000 0.993 288 T CA -0.323 61.479 62.100 -0.496 0.000 0.979 288 T CB 1.743 70.409 68.868 -0.336 0.000 0.967 288 T HN 0.569 nan 8.240 nan 0.000 0.441 289 V N 5.040 124.586 119.914 -0.614 0.000 2.568 289 V HA -0.096 4.023 4.120 -0.001 0.000 0.253 289 V C 1.918 178.059 176.094 0.077 0.000 1.072 289 V CA 1.814 63.961 62.300 -0.255 0.000 1.084 289 V CB -0.541 31.209 31.823 -0.121 0.000 0.676 289 V HN 0.849 nan 8.190 nan 0.000 0.469 290 L N 0.048 121.212 121.223 -0.099 0.000 2.549 290 L HA -0.112 4.227 4.340 -0.001 0.000 0.230 290 L C 1.835 178.608 176.870 -0.161 0.000 1.162 290 L CA 1.524 56.317 54.840 -0.079 0.000 0.834 290 L CB -0.913 40.977 42.059 -0.282 0.000 0.947 290 L HN 0.491 nan 8.230 nan 0.000 0.452 291 N N -1.117 117.465 118.700 -0.197 0.000 2.412 291 N HA -0.031 4.709 4.740 -0.001 0.000 0.184 291 N C 0.070 175.230 175.510 -0.584 0.000 1.101 291 N CA 0.181 52.990 53.050 -0.401 0.000 0.881 291 N CB 0.346 38.537 38.487 -0.493 0.000 0.969 291 N HN 0.290 nan 8.380 nan 0.000 0.459 292 Y N 0.525 120.809 120.300 -0.028 0.000 2.722 292 Y HA 0.315 4.865 4.550 -0.001 0.000 0.314 292 Y C 1.016 176.850 175.900 -0.111 0.000 1.008 292 Y CA -0.584 57.538 58.100 0.038 0.000 1.294 292 Y CB 0.204 38.782 38.460 0.197 0.000 1.231 292 Y HN -0.168 nan 8.280 nan 0.000 0.558 293 K N 0.455 120.592 120.400 -0.439 0.000 2.113 293 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 293 K C 1.218 177.433 176.600 -0.641 0.000 1.047 293 K CA 2.063 57.684 56.287 -1.109 0.000 0.928 293 K CB -0.092 31.947 32.500 -0.768 0.000 0.716 293 K HN 0.535 nan 8.250 nan 0.000 0.446 294 D N 0.320 120.568 120.400 -0.253 0.000 2.378 294 D HA -0.122 4.518 4.640 -0.001 0.000 0.227 294 D C 0.831 177.143 176.300 0.020 0.000 1.012 294 D CA 0.854 54.792 54.000 -0.104 0.000 0.905 294 D CB 0.008 40.772 40.800 -0.061 0.000 0.895 294 D HN 0.101 nan 8.370 nan 0.000 0.532 295 K N -0.670 119.802 120.400 0.120 0.000 2.358 295 K HA 0.105 4.424 4.320 -0.001 0.000 0.197 295 K C 0.676 177.498 176.600 0.369 0.000 1.025 295 K CA -0.290 56.136 56.287 0.230 0.000 1.104 295 K CB 0.143 32.807 32.500 0.273 0.000 0.855 295 K HN 0.076 nan 8.250 nan 0.000 0.531 296 F N 2.451 122.432 119.950 0.051 0.000 2.084 296 F HA -0.060 4.466 4.527 -0.001 0.000 0.296 296 F C 2.177 177.998 175.800 0.036 0.000 1.111 296 F CA 0.923 58.950 58.000 0.045 0.000 1.224 296 F CB -0.714 38.311 39.000 0.041 0.000 0.991 296 F HN 0.065 nan 8.300 nan 0.000 0.471 297 E N -0.045 120.296 120.200 0.236 0.000 2.058 297 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 297 E C -0.451 176.201 176.600 0.087 0.000 0.997 297 E CA 1.544 58.026 56.400 0.137 0.000 0.801 297 E CB -1.463 28.293 29.700 0.094 0.000 0.746 297 E HN 0.306 nan 8.360 nan 0.000 0.450 298 P HA -0.091 nan 4.420 nan 0.000 0.219 298 P C 1.379 178.672 177.300 -0.011 0.000 1.150 298 P CA 1.514 64.627 63.100 0.022 0.000 0.814 298 P CB -0.172 31.542 31.700 0.024 0.000 0.787 299 G N 0.007 108.825 108.800 0.029 0.000 2.402 299 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 299 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 299 G C 1.421 176.297 174.900 -0.040 0.000 1.162 299 G CA 0.402 45.491 45.100 -0.017 0.000 0.777 299 G HN 0.111 nan 8.290 nan 0.000 0.539 300 I N 1.086 121.666 120.570 0.017 0.000 2.179 300 I HA -0.082 4.087 4.170 -0.001 0.000 0.242 300 I C 2.872 178.998 176.117 0.015 0.000 1.088 300 I CA 0.880 62.202 61.300 0.037 0.000 1.357 300 I CB -1.133 36.928 38.000 0.101 0.000 1.051 300 I HN 0.160 nan 8.210 nan 0.000 0.409 301 L N -0.024 121.201 121.223 0.003 0.000 2.046 301 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 301 L C 2.629 179.430 176.870 -0.115 0.000 1.077 301 L CA 1.310 56.136 54.840 -0.022 0.000 0.747 301 L CB -0.721 41.329 42.059 -0.015 0.000 0.896 301 L HN 0.269 nan 8.230 nan 0.000 0.432 302 Q N 0.783 120.458 119.800 -0.208 0.000 2.079 302 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 302 Q C 2.133 177.796 176.000 -0.561 0.000 0.974 302 Q CA 1.718 57.242 55.803 -0.465 0.000 0.840 302 Q CB -0.335 28.066 28.738 -0.562 0.000 0.898 302 Q HN 0.455 nan 8.270 nan 0.000 0.430 303 L N -0.242 120.812 121.223 -0.282 0.000 2.056 303 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 303 L C 2.596 179.521 176.870 0.092 0.000 1.078 303 L CA 1.306 56.119 54.840 -0.044 0.000 0.749 303 L CB -0.736 41.332 42.059 0.015 0.000 0.901 303 L HN 0.248 nan 8.230 nan 0.000 0.433 304 S N -0.593 115.142 115.700 0.058 0.000 2.351 304 S HA -0.299 4.170 4.470 -0.001 0.000 0.220 304 S C 2.006 176.701 174.600 0.159 0.000 1.035 304 S CA 1.770 60.061 58.200 0.152 0.000 1.031 304 S CB -0.185 63.084 63.200 0.117 0.000 0.928 304 S HN 0.407 nan 8.310 nan 0.000 0.433 305 Q N -0.632 119.192 119.800 0.039 0.000 2.047 305 Q HA -0.210 4.129 4.340 -0.001 0.000 0.211 305 Q C 1.979 178.063 176.000 0.139 0.000 1.005 305 Q CA 2.418 58.236 55.803 0.024 0.000 0.866 305 Q CB -0.325 28.349 28.738 -0.106 0.000 0.938 305 Q HN 0.697 nan 8.270 nan 0.000 0.414 306 W N -0.355 120.970 121.300 0.041 0.000 2.358 306 W HA -0.196 4.464 4.660 -0.001 0.000 0.303 306 W C 2.152 178.682 176.519 0.018 0.000 1.208 306 W CA 0.692 58.050 57.345 0.021 0.000 1.274 306 W CB -1.301 28.176 29.460 0.027 0.000 1.138 306 W HN 0.305 nan 8.180 nan 0.000 0.515 307 F N 1.977 122.049 119.950 0.203 0.000 2.102 307 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 307 F C 2.071 177.907 175.800 0.061 0.000 1.105 307 F CA 1.944 59.989 58.000 0.075 0.000 1.239 307 F CB -0.626 38.382 39.000 0.013 0.000 0.991 307 F HN -0.234 nan 8.300 nan 0.000 0.474 308 K N 0.094 120.341 120.400 -0.255 0.000 2.280 308 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 308 K C 1.418 177.885 176.600 -0.222 0.000 1.047 308 K CA 1.658 57.754 56.287 -0.319 0.000 0.942 308 K CB -0.282 32.184 32.500 -0.057 0.000 0.739 308 K HN 0.496 nan 8.250 nan 0.000 0.457 309 E N -0.509 119.624 120.200 -0.112 0.000 2.481 309 E HA 0.070 4.420 4.350 -0.001 0.000 0.198 309 E C 0.580 177.124 176.600 -0.092 0.000 1.027 309 E CA 0.121 56.485 56.400 -0.061 0.000 0.900 309 E CB 0.761 30.478 29.700 0.028 0.000 0.993 309 E HN 0.395 nan 8.360 nan 0.000 0.482 310 G N 2.297 110.998 108.800 -0.164 0.000 2.160 310 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 310 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 310 G C 0.819 175.671 174.900 -0.080 0.000 1.008 310 G CA 0.728 45.744 45.100 -0.140 0.000 0.724 310 G HN 0.235 nan 8.290 nan 0.000 0.514 311 K N -1.383 118.986 120.400 -0.050 0.000 2.356 311 K HA 0.293 4.613 4.320 -0.001 0.000 0.195 311 K C 0.609 177.126 176.600 -0.138 0.000 1.037 311 K CA 0.224 56.445 56.287 -0.110 0.000 1.014 311 K CB 0.313 32.728 32.500 -0.141 0.000 0.815 311 K HN 0.330 nan 8.250 nan 0.000 0.507 312 L N 1.970 123.186 121.223 -0.011 0.000 2.342 312 L HA 0.245 4.584 4.340 -0.001 0.000 0.276 312 L C -1.231 175.684 176.870 0.074 0.000 0.997 312 L CA -0.587 54.268 54.840 0.024 0.000 0.838 312 L CB 1.048 43.213 42.059 0.177 0.000 1.224 312 L HN -0.254 nan 8.230 nan 0.000 0.416 313 K N 4.500 124.901 120.400 0.002 0.000 2.312 313 K HA 0.369 4.689 4.320 -0.001 0.000 0.287 313 K C -0.869 175.711 176.600 -0.033 0.000 1.062 313 K CA -0.305 55.984 56.287 0.004 0.000 0.934 313 K CB 1.530 34.008 32.500 -0.037 0.000 1.027 313 K HN 0.389 nan 8.250 nan 0.000 0.478 314 V N 3.915 123.774 119.914 -0.090 0.000 2.350 314 V HA 0.198 4.318 4.120 -0.001 0.000 0.276 314 V C 0.110 176.092 176.094 -0.186 0.000 1.028 314 V CA -0.783 61.336 62.300 -0.301 0.000 0.860 314 V CB 1.137 32.447 31.823 -0.855 0.000 0.990 314 V HN 0.555 nan 8.190 nan 0.000 0.453 315 K N 4.743 125.096 120.400 -0.080 0.000 2.207 315 K HA 0.708 5.028 4.320 -0.001 0.000 0.255 315 K C -0.611 175.941 176.600 -0.080 0.000 0.941 315 K CA -0.319 55.955 56.287 -0.022 0.000 0.825 315 K CB 1.664 34.236 32.500 0.120 0.000 1.119 315 K HN 0.772 nan 8.250 nan 0.000 0.430 316 E N 1.253 121.406 120.200 -0.077 0.000 2.408 316 E HA 0.412 4.762 4.350 -0.001 0.000 0.275 316 E C -1.184 175.364 176.600 -0.086 0.000 0.935 316 E CA -1.198 55.160 56.400 -0.069 0.000 0.775 316 E CB 2.226 31.912 29.700 -0.024 0.000 1.277 316 E HN 0.488 nan 8.360 nan 0.000 0.455 317 T N 1.656 116.162 114.554 -0.079 0.000 2.809 317 T HA 0.432 4.781 4.350 -0.001 0.000 0.284 317 T C -0.956 173.713 174.700 -0.053 0.000 0.992 317 T CA -0.555 61.499 62.100 -0.078 0.000 0.957 317 T CB 0.712 69.526 68.868 -0.090 0.000 0.942 317 T HN 0.323 nan 8.240 nan 0.000 0.439 318 M N 4.106 123.683 119.600 -0.040 0.000 2.167 318 M HA 0.752 5.232 4.480 -0.001 0.000 0.333 318 M C -0.420 175.868 176.300 -0.021 0.000 1.030 318 M CA -0.290 54.998 55.300 -0.020 0.000 0.963 318 M CB 0.707 33.309 32.600 0.003 0.000 1.589 318 M HN 0.670 nan 8.290 nan 0.000 0.431 319 A N 4.579 127.383 122.820 -0.026 0.000 2.269 319 A HA 0.781 5.101 4.320 -0.001 0.000 0.327 319 A C -1.033 176.533 177.584 -0.031 0.000 1.112 319 A CA -0.762 51.254 52.037 -0.034 0.000 0.865 319 A CB 0.957 19.928 19.000 -0.049 0.000 1.227 319 A HN 0.778 nan 8.150 nan 0.000 0.498 320 K N 0.068 120.447 120.400 -0.037 0.000 2.426 320 K HA 0.538 4.857 4.320 -0.001 0.000 0.254 320 K C -0.473 176.096 176.600 -0.052 0.000 0.936 320 K CA 0.266 56.529 56.287 -0.040 0.000 0.801 320 K CB 1.413 33.896 32.500 -0.029 0.000 1.139 320 K HN 2.081 nan 8.250 nan 0.000 0.424 321 G N 3.189 111.948 108.800 -0.068 0.000 3.225 321 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 321 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 321 G C -0.085 174.766 174.900 -0.081 0.000 1.105 321 G CA -0.388 44.673 45.100 -0.065 0.000 0.831 321 G HN 0.614 nan 8.290 nan 0.000 0.578 322 L N 1.361 122.540 121.223 -0.074 0.000 2.129 322 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 322 L C 2.818 179.655 176.870 -0.056 0.000 1.087 322 L CA 2.994 57.786 54.840 -0.080 0.000 0.757 322 L CB -0.246 41.801 42.059 -0.020 0.000 0.896 322 L HN 0.841 nan 8.230 nan 0.000 0.434 323 E N -1.459 118.727 120.200 -0.023 0.000 2.515 323 E HA -0.152 4.198 4.350 -0.001 0.000 0.201 323 E C 0.462 177.057 176.600 -0.009 0.000 1.071 323 E CA 0.582 56.983 56.400 0.002 0.000 0.880 323 E CB -0.633 29.075 29.700 0.014 0.000 0.828 323 E HN 0.618 nan 8.360 nan 0.000 0.540 324 N N 0.287 118.959 118.700 -0.046 0.000 2.238 324 N HA 0.112 4.852 4.740 -0.001 0.000 0.222 324 N C 0.973 176.425 175.510 -0.097 0.000 1.133 324 N CA -0.155 52.867 53.050 -0.046 0.000 0.854 324 N CB 0.354 38.815 38.487 -0.043 0.000 1.041 324 N HN 0.068 nan 8.380 nan 0.000 0.510 325 M N 0.487 119.980 119.600 -0.177 0.000 2.065 325 M HA -0.032 4.447 4.480 -0.001 0.000 0.259 325 M C 2.301 178.467 176.300 -0.224 0.000 1.069 325 M CA 1.235 56.318 55.300 -0.362 0.000 1.110 325 M CB -1.640 30.570 32.600 -0.650 0.000 1.328 325 M HN 0.148 nan 8.290 nan 0.000 0.405 326 G N -0.526 108.223 108.800 -0.084 0.000 2.491 326 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 326 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 326 G C 1.720 176.758 174.900 0.230 0.000 1.180 326 G CA 1.268 46.490 45.100 0.203 0.000 0.774 326 G HN 0.394 nan 8.290 nan 0.000 0.562 327 V N 1.037 121.023 119.914 0.119 0.000 2.548 327 V HA 0.136 4.256 4.120 -0.001 0.000 0.249 327 V C 3.118 179.237 176.094 0.042 0.000 1.055 327 V CA 2.165 64.516 62.300 0.084 0.000 1.065 327 V CB -0.422 31.430 31.823 0.049 0.000 0.681 327 V HN 0.450 nan 8.190 nan 0.000 0.462 328 A N -0.671 122.154 122.820 0.009 0.000 1.930 328 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 328 A C 2.093 179.686 177.584 0.016 0.000 1.175 328 A CA 1.927 53.953 52.037 -0.018 0.000 0.627 328 A CB -0.780 18.182 19.000 -0.063 0.000 0.815 328 A HN 0.697 nan 8.150 nan 0.000 0.443 329 F N 0.239 120.161 119.950 -0.047 0.000 2.113 329 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 329 F C 2.503 178.356 175.800 0.087 0.000 1.103 329 F CA 2.124 60.139 58.000 0.025 0.000 1.248 329 F CB -0.121 38.924 39.000 0.075 0.000 0.999 329 F HN 0.280 nan 8.300 nan 0.000 0.475 330 Q N 0.366 120.111 119.800 -0.092 0.000 2.084 330 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 330 Q C 2.396 178.289 176.000 -0.178 0.000 0.978 330 Q CA 1.921 57.618 55.803 -0.176 0.000 0.844 330 Q CB -0.561 28.218 28.738 0.068 0.000 0.898 330 Q HN 0.505 nan 8.270 nan 0.000 0.426 331 S N 0.076 115.716 115.700 -0.100 0.000 2.356 331 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 331 S C 1.978 176.512 174.600 -0.110 0.000 1.032 331 S CA 1.505 59.657 58.200 -0.079 0.000 1.005 331 S CB -0.336 62.835 63.200 -0.049 0.000 0.867 331 S HN 0.490 nan 8.310 nan 0.000 0.449 332 M N 0.662 120.179 119.600 -0.139 0.000 2.108 332 M HA -0.055 4.425 4.480 -0.001 0.000 0.261 332 M C 1.788 177.993 176.300 -0.158 0.000 1.066 332 M CA 1.724 56.948 55.300 -0.127 0.000 1.107 332 M CB -0.837 31.705 32.600 -0.097 0.000 1.356 332 M HN 0.343 nan 8.290 nan 0.000 0.406 333 M N 0.284 119.709 119.600 -0.291 0.000 2.358 333 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 333 M C 1.631 177.858 176.300 -0.122 0.000 1.064 333 M CA 1.739 56.889 55.300 -0.250 0.000 1.093 333 M CB -1.752 30.597 32.600 -0.419 0.000 1.401 333 M HN 0.482 nan 8.290 nan 0.000 0.440 334 T N -3.717 110.775 114.554 -0.102 0.000 3.176 334 T HA 0.478 4.828 4.350 -0.001 0.000 0.263 334 T C 1.113 175.795 174.700 -0.030 0.000 1.021 334 T CA 0.341 62.414 62.100 -0.046 0.000 0.905 334 T CB -0.046 68.800 68.868 -0.035 0.000 1.057 334 T HN 0.544 nan 8.240 nan 0.000 0.558 335 G N 0.461 109.237 108.800 -0.039 0.000 2.149 335 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.235 335 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.235 335 G C 0.893 175.764 174.900 -0.048 0.000 1.018 335 G CA -0.125 44.957 45.100 -0.030 0.000 0.728 335 G HN 0.917 nan 8.290 nan 0.000 0.508 336 G N -0.039 108.726 108.800 -0.057 0.000 2.813 336 G HA2 0.224 4.183 3.960 -0.001 0.000 0.209 336 G HA3 0.224 4.183 3.960 -0.001 0.000 0.209 336 G C 0.709 175.564 174.900 -0.075 0.000 1.150 336 G CA 0.689 45.752 45.100 -0.061 0.000 0.785 336 G HN 0.927 nan 8.290 nan 0.000 0.535 337 N N -0.013 118.642 118.700 -0.076 0.000 2.492 337 N HA 0.392 5.132 4.740 -0.001 0.000 0.289 337 N C -1.338 174.099 175.510 -0.122 0.000 1.133 337 N CA -0.483 52.512 53.050 -0.092 0.000 0.961 337 N CB 2.398 40.842 38.487 -0.071 0.000 1.186 337 N HN -0.177 nan 8.380 nan 0.000 0.493 338 V N 0.261 120.066 119.914 -0.182 0.000 2.407 338 V HA 0.674 4.793 4.120 -0.001 0.000 0.291 338 V C 0.856 176.791 176.094 -0.265 0.000 1.018 338 V CA 0.154 62.276 62.300 -0.297 0.000 0.842 338 V CB 0.159 31.674 31.823 -0.513 0.000 0.996 338 V HN 1.197 nan 8.190 nan 0.000 0.426 339 G N 4.592 113.299 108.800 -0.155 0.000 2.681 339 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.220 339 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.220 339 G C -0.406 174.462 174.900 -0.054 0.000 1.353 339 G CA -0.102 44.953 45.100 -0.075 0.000 0.872 339 G HN 0.982 nan 8.290 nan 0.000 0.557 340 K N 0.321 120.693 120.400 -0.047 0.000 2.379 340 K HA 0.513 4.832 4.320 -0.001 0.000 0.284 340 K C 0.505 177.086 176.600 -0.032 0.000 1.044 340 K CA 0.115 56.386 56.287 -0.027 0.000 0.974 340 K CB 0.958 33.439 32.500 -0.032 0.000 0.962 340 K HN 0.738 nan 8.250 nan 0.000 0.474 341 Q N 4.321 124.111 119.800 -0.016 0.000 2.313 341 Q HA 0.276 4.616 4.340 -0.001 0.000 0.266 341 Q C -0.839 175.148 176.000 -0.023 0.000 0.989 341 Q CA 0.228 56.017 55.803 -0.025 0.000 0.890 341 Q CB 0.421 29.150 28.738 -0.015 0.000 1.200 341 Q HN 0.560 nan 8.270 nan 0.000 0.396 342 I N 3.668 124.217 120.570 -0.037 0.000 2.865 342 I HA 0.435 4.605 4.170 -0.001 0.000 0.302 342 I C -1.066 175.033 176.117 -0.030 0.000 1.140 342 I CA -0.871 60.407 61.300 -0.036 0.000 1.021 342 I CB 2.204 40.169 38.000 -0.059 0.000 1.233 342 I HN 0.394 nan 8.210 nan 0.000 0.427 343 V N 3.029 122.923 119.914 -0.034 0.000 2.444 343 V HA 0.286 4.406 4.120 -0.001 0.000 0.294 343 V C -0.211 175.892 176.094 0.015 0.000 1.022 343 V CA -0.726 61.541 62.300 -0.055 0.000 0.850 343 V CB 1.949 33.665 31.823 -0.178 0.000 0.992 343 V HN 0.903 nan 8.190 nan 0.000 0.426 344 C N 6.592 125.913 119.300 0.033 0.000 2.482 344 C HA 0.395 4.854 4.460 -0.001 0.000 0.378 344 C C 1.495 176.390 174.990 -0.159 0.000 1.284 344 C CA -0.308 58.683 59.018 -0.046 0.000 1.826 344 C CB -0.930 26.815 27.740 0.009 0.000 2.473 344 C HN 0.776 nan 8.230 nan 0.000 0.562 345 I N 4.045 124.460 120.570 -0.258 0.000 3.854 345 I HA 0.191 4.360 4.170 -0.001 0.000 0.312 345 I C 1.235 177.257 176.117 -0.159 0.000 1.273 345 I CA 0.724 61.913 61.300 -0.184 0.000 1.298 345 I CB -0.963 36.938 38.000 -0.166 0.000 1.071 345 I HN 0.685 nan 8.210 nan 0.000 0.428 346 S N 0.000 115.570 115.700 -0.217 0.000 2.498 346 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 346 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 346 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517