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 2gvc_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 3 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 4 P HA 0.038 nan 4.420 nan 0.000 0.217 4 P C 0.129 177.447 177.300 0.029 0.000 1.154 4 P CA 0.827 63.940 63.100 0.022 0.000 0.841 4 P CB 0.252 31.963 31.700 0.018 0.000 0.788 5 T N 1.901 116.469 114.554 0.022 0.000 2.848 5 T HA 0.223 4.900 4.350 0.545 0.000 0.283 5 T C 0.485 175.212 174.700 0.046 0.000 0.919 5 T CA 0.058 62.179 62.100 0.036 0.000 1.071 5 T CB -0.897 67.984 68.868 0.021 0.000 0.912 5 T HN -0.055 nan 8.240 nan 0.000 0.570 6 I N 3.794 124.414 120.570 0.084 0.000 2.441 6 I HA 0.293 4.790 4.170 0.545 0.000 0.287 6 I C 1.354 177.611 176.117 0.233 0.000 1.049 6 I CA -0.388 60.963 61.300 0.085 0.000 1.381 6 I CB 0.972 38.974 38.000 0.003 0.000 1.409 6 I HN 0.401 nan 8.210 nan 0.000 0.523 7 R N 3.939 124.532 120.500 0.155 0.000 2.470 7 R HA 0.271 4.938 4.340 0.545 0.000 0.210 7 R C -0.186 176.210 176.300 0.160 0.000 0.873 7 R CA 0.268 56.491 56.100 0.205 0.000 1.015 7 R CB 0.281 30.641 30.300 0.099 0.000 1.348 7 R HN 0.470 nan 8.270 nan 0.000 0.650 8 K N 1.314 121.755 120.400 0.070 0.000 2.358 8 K HA 0.542 5.189 4.320 0.545 0.000 0.260 8 K C -0.580 176.110 176.600 0.150 0.000 0.956 8 K CA -0.255 56.087 56.287 0.092 0.000 0.834 8 K CB 2.357 34.846 32.500 -0.018 0.000 1.102 8 K HN -0.111 nan 8.250 nan 0.000 0.431 9 I N 2.029 122.677 120.570 0.130 0.000 2.509 9 I HA 0.440 4.937 4.170 0.545 0.000 0.293 9 I C -0.461 175.611 176.117 -0.076 0.000 1.020 9 I CA -0.972 60.290 61.300 -0.062 0.000 1.088 9 I CB 2.065 39.868 38.000 -0.328 0.000 1.267 9 I HN 0.608 nan 8.210 nan 0.000 0.430 10 A N 7.325 129.852 122.820 -0.488 0.000 2.317 10 A HA 0.846 5.493 4.320 0.545 0.000 0.327 10 A C -0.717 176.636 177.584 -0.385 0.000 1.178 10 A CA -0.465 51.111 52.037 -0.768 0.000 0.817 10 A CB 0.796 18.852 19.000 -1.573 0.000 1.189 10 A HN 0.675 nan 8.150 nan 0.000 0.489 11 I N 3.544 123.989 120.570 -0.207 0.000 2.418 11 I HA 0.262 4.759 4.170 0.545 0.000 0.287 11 I C -0.760 175.302 176.117 -0.091 0.000 1.008 11 I CA -0.560 60.648 61.300 -0.153 0.000 1.104 11 I CB 1.654 39.589 38.000 -0.109 0.000 1.264 11 I HN 0.433 nan 8.210 nan 0.000 0.438 12 I N 5.713 126.184 120.570 -0.165 0.000 2.291 12 I HA 0.520 5.017 4.170 0.545 0.000 0.292 12 I C 0.687 176.777 176.117 -0.045 0.000 1.064 12 I CA -0.119 61.112 61.300 -0.116 0.000 1.269 12 I CB -0.188 37.672 38.000 -0.234 0.000 1.418 12 I HN 0.817 nan 8.210 nan 0.000 0.485 13 G N 4.663 113.465 108.800 0.004 0.000 3.055 13 G HA2 0.196 4.483 3.960 0.545 0.000 0.685 13 G HA3 0.196 4.483 3.960 0.545 0.000 0.685 13 G C -0.475 174.430 174.900 0.008 0.000 1.212 13 G CA -0.395 44.707 45.100 0.005 0.000 0.822 13 G HN 0.926 nan 8.290 nan 0.000 0.610 14 A N 1.307 124.139 122.820 0.020 0.000 3.041 14 A HA 0.812 5.459 4.320 0.545 0.000 0.307 14 A C 1.139 178.764 177.584 0.067 0.000 1.116 14 A CA 1.030 53.086 52.037 0.031 0.000 1.001 14 A CB -0.112 18.902 19.000 0.023 0.000 1.112 14 A HN 2.105 nan 8.150 nan 0.000 0.556 15 G N -0.351 108.495 108.800 0.076 0.000 2.568 15 G HA2 0.496 4.782 3.960 0.545 0.000 0.293 15 G HA3 0.496 4.782 3.960 0.545 0.000 0.293 15 G C -1.537 173.439 174.900 0.127 0.000 1.347 15 G CA -1.457 43.716 45.100 0.123 0.000 1.039 15 G HN 0.051 nan 8.290 nan 0.000 0.523 16 P HA -0.135 nan 4.420 nan 0.000 0.217 16 P C 2.148 179.523 177.300 0.126 0.000 1.151 16 P CA 1.903 65.033 63.100 0.049 0.000 0.849 16 P CB 0.211 31.854 31.700 -0.095 0.000 0.787 17 S N -1.001 114.774 115.700 0.125 0.000 2.345 17 S HA -0.050 4.747 4.470 0.545 0.000 0.219 17 S C 2.206 176.841 174.600 0.058 0.000 1.031 17 S CA 1.479 59.745 58.200 0.110 0.000 0.984 17 S CB -1.414 61.844 63.200 0.096 0.000 0.874 17 S HN 0.258 nan 8.310 nan 0.000 0.451 18 G N 1.428 110.250 108.800 0.037 0.000 2.432 18 G HA2 -0.094 4.192 3.960 0.545 0.000 0.219 18 G HA3 -0.094 4.192 3.960 0.545 0.000 0.219 18 G C 1.330 176.225 174.900 -0.007 0.000 1.135 18 G CA 0.472 45.569 45.100 -0.005 0.000 0.767 18 G HN 0.398 nan 8.290 nan 0.000 0.550 19 L N -0.116 121.133 121.223 0.044 0.000 2.072 19 L HA 0.011 4.678 4.340 0.545 0.000 0.205 19 L C 2.787 179.685 176.870 0.048 0.000 1.079 19 L CA 0.500 55.372 54.840 0.053 0.000 0.752 19 L CB -0.449 41.715 42.059 0.174 0.000 0.906 19 L HN 0.152 nan 8.230 nan 0.000 0.436 20 V N -0.865 119.103 119.914 0.089 0.000 2.809 20 V HA -0.192 4.254 4.120 0.545 0.000 0.256 20 V C 2.303 178.363 176.094 -0.057 0.000 1.080 20 V CA 2.024 64.349 62.300 0.042 0.000 1.102 20 V CB -0.062 31.757 31.823 -0.007 0.000 0.705 20 V HN 0.479 nan 8.190 nan 0.000 0.475 21 T N 0.249 114.756 114.554 -0.078 0.000 2.857 21 T HA 0.021 4.698 4.350 0.545 0.000 0.266 21 T C 1.982 176.555 174.700 -0.211 0.000 1.048 21 T CA 1.308 63.315 62.100 -0.154 0.000 1.139 21 T CB -0.250 68.540 68.868 -0.129 0.000 0.874 21 T HN 0.634 nan 8.240 nan 0.000 0.455 22 A N 2.132 124.841 122.820 -0.185 0.000 1.858 22 A HA -0.114 4.533 4.320 0.545 0.000 0.216 22 A C 2.239 179.640 177.584 -0.305 0.000 1.190 22 A CA 1.450 53.347 52.037 -0.233 0.000 0.617 22 A CB -0.399 18.471 19.000 -0.216 0.000 0.827 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 K N -0.281 119.937 120.400 -0.302 0.000 2.097 23 K HA -0.067 4.580 4.320 0.545 0.000 0.206 23 K C 2.276 178.557 176.600 -0.532 0.000 1.049 23 K CA 1.100 57.207 56.287 -0.300 0.000 0.933 23 K CB -0.324 32.099 32.500 -0.129 0.000 0.717 23 K HN 0.448 nan 8.250 nan 0.000 0.442 24 A N 1.529 123.774 122.820 -0.958 0.000 1.898 24 A HA -0.105 4.542 4.320 0.545 0.000 0.216 24 A C 2.146 179.419 177.584 -0.518 0.000 1.181 24 A CA 1.128 52.298 52.037 -1.444 0.000 0.620 24 A CB -0.546 17.695 19.000 -1.265 0.000 0.819 24 A HN 0.128 nan 8.150 nan 0.000 0.442 25 L N -0.686 120.373 121.223 -0.274 0.000 2.027 25 L HA -0.157 4.510 4.340 0.545 0.000 0.206 25 L C 2.552 179.499 176.870 0.128 0.000 1.074 25 L CA 1.094 55.961 54.840 0.045 0.000 0.745 25 L CB -0.601 41.432 42.059 -0.043 0.000 0.898 25 L HN 0.352 nan 8.230 nan 0.000 0.433 26 L N -0.179 121.001 121.223 -0.072 0.000 2.127 26 L HA -0.197 4.470 4.340 0.545 0.000 0.211 26 L C 2.757 179.592 176.870 -0.058 0.000 1.089 26 L CA 1.051 55.837 54.840 -0.089 0.000 0.757 26 L CB -0.717 41.175 42.059 -0.278 0.000 0.899 26 L HN 0.256 nan 8.230 nan 0.000 0.434 27 A N -0.725 122.048 122.820 -0.077 0.000 2.121 27 A HA -0.144 4.503 4.320 0.545 0.000 0.218 27 A C 2.099 179.676 177.584 -0.010 0.000 1.154 27 A CA 1.088 53.117 52.037 -0.012 0.000 0.679 27 A CB -0.250 18.794 19.000 0.074 0.000 0.795 27 A HN 0.326 nan 8.150 nan 0.000 0.458 28 E N -0.037 120.140 120.200 -0.037 0.000 2.285 28 E HA -0.074 4.602 4.350 0.545 0.000 0.194 28 E C -0.023 176.484 176.600 -0.154 0.000 0.997 28 E CA 0.347 56.689 56.400 -0.097 0.000 0.845 28 E CB -0.056 29.539 29.700 -0.176 0.000 0.782 28 E HN 0.376 nan 8.360 nan 0.000 0.491 29 K N -1.030 119.295 120.400 -0.124 0.000 3.035 29 K HA -0.219 4.428 4.320 0.545 0.000 0.262 29 K C 0.450 176.936 176.600 -0.190 0.000 1.024 29 K CA 0.861 57.083 56.287 -0.108 0.000 0.748 29 K CB -2.204 30.257 32.500 -0.065 0.000 1.247 29 K HN 0.266 nan 8.250 nan 0.000 0.482 30 A N -0.952 121.633 122.820 -0.392 0.000 2.498 30 A HA 0.397 5.044 4.320 0.545 0.000 0.238 30 A C -0.106 177.163 177.584 -0.524 0.000 1.225 30 A CA -0.204 51.526 52.037 -0.510 0.000 0.978 30 A CB 0.496 19.084 19.000 -0.686 0.000 1.142 30 A HN 0.097 nan 8.150 nan 0.000 0.552 31 F N 0.424 120.379 119.950 0.009 0.000 2.450 31 F HA 0.437 5.291 4.527 0.545 0.000 0.332 31 F C 0.569 176.381 175.800 0.019 0.000 1.093 31 F CA -1.320 56.688 58.000 0.014 0.000 1.003 31 F CB 1.200 40.211 39.000 0.018 0.000 1.151 31 F HN -0.017 nan 8.300 nan 0.000 0.474 32 D N 0.212 120.737 120.400 0.209 0.000 2.333 32 D HA -0.051 4.916 4.640 0.545 0.000 0.208 32 D C 0.203 176.584 176.300 0.136 0.000 0.984 32 D CA 0.990 55.067 54.000 0.127 0.000 0.873 32 D CB 0.523 41.370 40.800 0.079 0.000 0.935 32 D HN 0.510 nan 8.370 nan 0.000 0.521 33 Q N 0.621 120.519 119.800 0.163 0.000 2.280 33 Q HA 0.346 5.013 4.340 0.545 0.000 0.259 33 Q C -2.105 173.989 176.000 0.155 0.000 0.964 33 Q CA -0.326 55.570 55.803 0.154 0.000 0.844 33 Q CB 2.315 31.116 28.738 0.105 0.000 1.334 33 Q HN -0.219 nan 8.270 nan 0.000 0.423 34 V N 3.228 123.234 119.914 0.153 0.000 2.376 34 V HA 0.523 4.970 4.120 0.545 0.000 0.287 34 V C -0.641 175.521 176.094 0.113 0.000 1.015 34 V CA -0.338 61.998 62.300 0.060 0.000 0.834 34 V CB 1.895 33.671 31.823 -0.079 0.000 1.001 34 V HN 0.794 nan 8.190 nan 0.000 0.428 35 T N 6.430 121.029 114.554 0.075 0.000 2.840 35 T HA 0.666 5.343 4.350 0.545 0.000 0.287 35 T C -0.546 174.062 174.700 -0.154 0.000 0.991 35 T CA -0.384 61.703 62.100 -0.022 0.000 0.964 35 T CB 1.251 70.129 68.868 0.017 0.000 0.954 35 T HN 0.244 nan 8.240 nan 0.000 0.438 36 L N 3.412 124.529 121.223 -0.178 0.000 2.307 36 L HA 0.609 5.275 4.340 0.545 0.000 0.282 36 L C -0.574 176.124 176.870 -0.288 0.000 1.051 36 L CA -0.329 54.426 54.840 -0.141 0.000 0.804 36 L CB 0.479 42.493 42.059 -0.075 0.000 1.197 36 L HN 0.559 nan 8.230 nan 0.000 0.431 37 F N 1.397 121.253 119.950 -0.158 0.000 2.469 37 F HA 0.603 5.456 4.527 0.543 0.000 0.332 37 F C 0.081 175.819 175.800 -0.102 0.000 1.103 37 F CA -0.570 57.337 58.000 -0.157 0.000 0.979 37 F CB 1.913 40.790 39.000 -0.206 0.000 1.137 37 F HN 0.382 nan 8.300 nan 0.000 0.463 38 E N 2.172 122.415 120.200 0.072 0.000 2.313 38 E HA 0.274 4.951 4.350 0.545 0.000 0.280 38 E C 0.155 176.762 176.600 0.012 0.000 0.898 38 E CA -0.734 55.680 56.400 0.025 0.000 0.803 38 E CB 0.977 30.682 29.700 0.009 0.000 1.286 38 E HN 0.617 nan 8.360 nan 0.000 0.401 39 R N 3.150 123.608 120.500 -0.070 0.000 2.120 39 R HA 0.101 4.768 4.340 0.545 0.000 0.234 39 R C 0.509 176.809 176.300 0.000 0.000 1.123 39 R CA 0.439 56.466 56.100 -0.123 0.000 0.975 39 R CB -0.213 29.736 30.300 -0.585 0.000 0.866 39 R HN 0.237 nan 8.270 nan 0.000 0.446 40 R N 0.475 120.960 120.500 -0.024 0.000 2.679 40 R HA 0.098 4.765 4.340 0.545 0.000 0.269 40 R C 1.408 177.775 176.300 0.111 0.000 1.076 40 R CA 0.263 56.437 56.100 0.123 0.000 1.160 40 R CB 0.505 30.861 30.300 0.094 0.000 1.054 40 R HN 0.323 nan 8.270 nan 0.000 0.507 41 G N 0.124 108.998 108.800 0.123 0.000 2.484 41 G HA2 -0.152 4.134 3.960 0.545 0.000 0.218 41 G HA3 -0.152 4.134 3.960 0.545 0.000 0.218 41 G C 0.144 175.088 174.900 0.073 0.000 1.130 41 G CA 0.616 45.770 45.100 0.091 0.000 0.784 41 G HN 0.587 nan 8.290 nan 0.000 0.543 42 S N -0.354 115.395 115.700 0.082 0.000 2.595 42 S HA 0.741 5.538 4.470 0.545 0.000 0.281 42 S C -3.043 171.607 174.600 0.084 0.000 1.117 42 S CA -1.452 56.795 58.200 0.078 0.000 0.873 42 S CB 3.058 66.312 63.200 0.091 0.000 1.108 42 S HN -0.009 nan 8.310 nan 0.000 0.477 43 P HA 0.520 nan 4.420 nan 0.000 0.289 43 P C 0.831 178.214 177.300 0.137 0.000 1.299 43 P CA 0.537 63.692 63.100 0.091 0.000 0.766 43 P CB 0.123 31.869 31.700 0.077 0.000 1.226 44 G N -2.615 106.283 108.800 0.164 0.000 2.201 44 G HA2 0.010 4.297 3.960 0.545 0.000 0.212 44 G HA3 0.010 4.297 3.960 0.545 0.000 0.212 44 G C 0.677 175.760 174.900 0.306 0.000 0.994 44 G CA 0.255 45.501 45.100 0.244 0.000 0.644 44 G HN 0.912 nan 8.290 nan 0.000 0.508 45 G N -0.580 108.338 108.800 0.197 0.000 2.614 45 G HA2 -0.120 4.167 3.960 0.545 0.000 0.303 45 G HA3 -0.120 4.167 3.960 0.545 0.000 0.303 45 G C 1.789 176.755 174.900 0.110 0.000 1.270 45 G CA 2.716 47.907 45.100 0.151 0.000 0.988 45 G HN 1.912 nan 8.290 nan 0.000 0.551 46 V N -3.188 116.725 119.914 -0.001 0.000 2.982 46 V HA -0.030 4.417 4.120 0.545 0.000 0.265 46 V C 2.127 178.064 176.094 -0.262 0.000 1.122 46 V CA 2.414 64.609 62.300 -0.175 0.000 1.143 46 V CB -0.948 30.679 31.823 -0.328 0.000 0.726 46 V HN 0.637 nan 8.190 nan 0.000 0.507 47 W N 1.122 122.498 121.300 0.126 0.000 3.096 47 W HA 0.241 5.212 4.660 0.519 0.000 0.241 47 W C 0.659 177.277 176.519 0.164 0.000 1.316 47 W CA -0.234 57.200 57.345 0.149 0.000 1.520 47 W CB -0.962 28.607 29.460 0.181 0.000 1.128 47 W HN 0.280 nan 8.180 nan 0.000 0.707 48 N N 0.794 119.632 118.700 0.229 0.000 2.602 48 N HA 0.017 5.084 4.740 0.545 0.000 0.238 48 N C -0.697 174.913 175.510 0.168 0.000 1.084 48 N CA -0.594 52.580 53.050 0.206 0.000 0.952 48 N CB -0.070 38.509 38.487 0.153 0.000 1.244 48 N HN -0.033 nan 8.380 nan 0.000 0.512 49 Y N 2.630 122.993 120.300 0.105 0.000 2.620 49 Y HA 0.028 4.675 4.550 0.162 0.000 0.330 49 Y C 0.333 176.273 175.900 0.067 0.000 1.186 49 Y CA -0.230 57.908 58.100 0.064 0.000 1.467 49 Y CB 0.309 38.821 38.460 0.086 0.000 1.262 49 Y HN 0.362 nan 8.280 nan 0.000 0.550 50 T N 1.743 115.861 114.554 -0.727 0.000 2.847 50 T HA 0.290 4.967 4.350 0.545 0.000 0.291 50 T C 0.640 174.928 174.700 -0.686 0.000 0.998 50 T CA -0.269 61.522 62.100 -0.515 0.000 0.967 50 T CB 1.016 69.751 68.868 -0.222 0.000 0.954 50 T HN 0.662 nan 8.240 nan 0.000 0.441 51 S N 2.069 117.505 115.700 -0.441 0.000 2.507 51 S HA 0.006 4.803 4.470 0.545 0.000 0.235 51 S C 0.877 175.393 174.600 -0.140 0.000 0.988 51 S CA -0.042 58.021 58.200 -0.228 0.000 0.944 51 S CB -0.636 62.550 63.200 -0.024 0.000 0.762 51 S HN 0.777 nan 8.310 nan 0.000 0.526 52 T N 3.641 118.112 114.554 -0.140 0.000 2.794 52 T HA 0.441 5.118 4.350 0.545 0.000 0.296 52 T C 0.052 174.712 174.700 -0.067 0.000 0.949 52 T CA -0.367 61.685 62.100 -0.080 0.000 1.101 52 T CB 0.616 69.444 68.868 -0.066 0.000 0.905 52 T HN 0.234 nan 8.240 nan 0.000 0.516 53 L N 1.971 123.174 121.223 -0.032 0.000 2.416 53 L HA 0.394 5.061 4.340 0.545 0.000 0.262 53 L C 0.907 177.780 176.870 0.006 0.000 1.093 53 L CA -1.002 53.838 54.840 -0.001 0.000 0.801 53 L CB 0.925 42.997 42.059 0.021 0.000 1.191 53 L HN 0.597 nan 8.230 nan 0.000 0.459 54 S N 0.764 116.484 115.700 0.033 0.000 2.560 54 S HA -0.056 4.741 4.470 0.545 0.000 0.284 54 S C 0.897 175.507 174.600 0.016 0.000 1.327 54 S CA -0.341 57.877 58.200 0.031 0.000 1.055 54 S CB 0.659 63.895 63.200 0.060 0.000 0.868 54 S HN 0.658 nan 8.310 nan 0.000 0.506 55 N N 1.534 120.234 118.700 -0.000 0.000 2.120 55 N HA -0.105 4.962 4.740 0.545 0.000 0.188 55 N C 0.079 175.589 175.510 0.000 0.000 1.024 55 N CA 1.406 54.452 53.050 -0.006 0.000 0.852 55 N CB 0.095 38.571 38.487 -0.018 0.000 1.003 55 N HN 0.429 nan 8.380 nan 0.000 0.424 56 K N -0.116 120.285 120.400 0.003 0.000 2.637 56 K HA 0.327 4.973 4.320 0.545 0.000 0.248 56 K C -1.940 174.659 176.600 -0.001 0.000 0.971 56 K CA -0.587 55.700 56.287 -0.001 0.000 0.858 56 K CB 0.805 33.300 32.500 -0.008 0.000 1.170 56 K HN 0.092 nan 8.250 nan 0.000 0.443 57 L N 6.598 127.822 121.223 0.001 0.000 2.361 57 L HA 0.466 5.133 4.340 0.545 0.000 0.278 57 L C -2.105 174.738 176.870 -0.046 0.000 1.113 57 L CA -1.127 53.706 54.840 -0.012 0.000 0.849 57 L CB 0.335 42.402 42.059 0.013 0.000 1.155 57 L HN 0.547 nan 8.230 nan 0.000 0.452 58 P HA 0.130 nan 4.420 nan 0.000 0.281 58 P C -1.290 175.931 177.300 -0.131 0.000 1.286 58 P CA -0.129 62.920 63.100 -0.084 0.000 0.772 58 P CB 1.070 32.725 31.700 -0.075 0.000 0.862 59 V N 6.725 126.563 119.914 -0.126 0.000 2.409 59 V HA 0.302 4.748 4.120 0.545 0.000 0.290 59 V C -1.592 174.403 176.094 -0.165 0.000 1.017 59 V CA -1.657 60.535 62.300 -0.180 0.000 0.841 59 V CB 1.733 33.464 31.823 -0.154 0.000 1.003 59 V HN 0.563 nan 8.190 nan 0.000 0.426 60 P HA 0.317 nan 4.420 nan 0.000 0.279 60 P C -0.568 176.605 177.300 -0.210 0.000 1.282 60 P CA -0.393 62.547 63.100 -0.265 0.000 0.788 60 P CB 1.460 33.019 31.700 -0.234 0.000 1.139 61 S N -1.247 114.305 115.700 -0.248 0.000 2.779 61 S HA 0.451 5.248 4.470 0.545 0.000 0.293 61 S C -0.054 174.504 174.600 -0.070 0.000 1.150 61 S CA -0.343 57.766 58.200 -0.152 0.000 1.057 61 S CB 0.079 63.169 63.200 -0.184 0.000 1.021 61 S HN 0.426 nan 8.310 nan 0.000 0.485 62 T N 2.717 117.279 114.554 0.013 0.000 3.130 62 T HA 0.258 4.935 4.350 0.545 0.000 0.288 62 T C -0.038 174.719 174.700 0.095 0.000 0.936 62 T CA -0.346 61.826 62.100 0.120 0.000 0.897 62 T CB 0.037 68.960 68.868 0.092 0.000 1.178 62 T HN 0.509 nan 8.240 nan 0.000 0.543 63 N N 3.093 121.825 118.700 0.052 0.000 2.457 63 N HA 0.218 5.285 4.740 0.545 0.000 0.250 63 N C -1.981 173.555 175.510 0.044 0.000 0.982 63 N CA -1.935 51.139 53.050 0.040 0.000 0.941 63 N CB 2.207 40.705 38.487 0.018 0.000 1.120 63 N HN 0.013 nan 8.380 nan 0.000 0.505 64 P HA -0.032 nan 4.420 nan 0.000 0.234 64 P C 1.222 178.539 177.300 0.029 0.000 1.167 64 P CA 0.560 63.693 63.100 0.055 0.000 0.763 64 P CB 0.633 32.368 31.700 0.058 0.000 0.835 65 I N -0.757 119.820 120.570 0.012 0.000 3.728 65 I HA 0.028 4.525 4.170 0.545 0.000 0.307 65 I C 0.677 176.782 176.117 -0.021 0.000 1.276 65 I CA -0.495 60.797 61.300 -0.013 0.000 1.285 65 I CB 0.085 38.079 38.000 -0.010 0.000 1.038 65 I HN -0.170 nan 8.210 nan 0.000 0.445 66 L N 2.145 123.366 121.223 -0.004 0.000 2.706 66 L HA -0.086 4.581 4.340 0.545 0.000 0.282 66 L C 0.230 177.094 176.870 -0.009 0.000 1.219 66 L CA 1.142 55.980 54.840 -0.003 0.000 0.935 66 L CB -0.138 41.924 42.059 0.005 0.000 1.204 66 L HN 0.054 nan 8.230 nan 0.000 0.491 67 T N 4.599 119.147 114.554 -0.010 0.000 2.870 67 T HA 0.128 4.805 4.350 0.545 0.000 0.300 67 T C 0.362 175.077 174.700 0.026 0.000 0.989 67 T CA -0.172 61.926 62.100 -0.005 0.000 1.139 67 T CB 0.023 68.890 68.868 -0.001 0.000 0.920 67 T HN 0.750 nan 8.240 nan 0.000 0.537 68 T N 5.061 119.647 114.554 0.053 0.000 2.761 68 T HA 0.137 4.814 4.350 0.545 0.000 0.296 68 T C 0.256 175.032 174.700 0.127 0.000 0.934 68 T CA -0.594 61.569 62.100 0.106 0.000 1.091 68 T CB 0.329 69.296 68.868 0.165 0.000 0.896 68 T HN 0.394 nan 8.240 nan 0.000 0.515 69 E N 5.375 125.612 120.200 0.062 0.000 2.115 69 E HA 0.266 4.943 4.350 0.545 0.000 0.282 69 E C -2.042 174.508 176.600 -0.084 0.000 0.987 69 E CA -2.450 53.953 56.400 0.004 0.000 0.797 69 E CB 0.954 30.648 29.700 -0.008 0.000 1.086 69 E HN 0.441 nan 8.360 nan 0.000 0.397 70 P HA 0.280 nan 4.420 nan 0.000 0.282 70 P C -0.179 176.954 177.300 -0.280 0.000 1.249 70 P CA -0.683 62.104 63.100 -0.522 0.000 0.806 70 P CB 0.951 31.923 31.700 -1.212 0.000 0.984 71 I N 2.769 123.205 120.570 -0.224 0.000 2.452 71 I HA 0.046 4.543 4.170 0.545 0.000 0.287 71 I C 0.824 176.867 176.117 -0.123 0.000 1.079 71 I CA 0.036 61.259 61.300 -0.129 0.000 1.387 71 I CB 0.287 38.233 38.000 -0.090 0.000 1.404 71 I HN 0.164 nan 8.210 nan 0.000 0.522 72 V N 3.504 123.366 119.914 -0.087 0.000 2.919 72 V HA 1.107 5.554 4.120 0.545 0.000 0.316 72 V C 0.004 176.075 176.094 -0.038 0.000 1.077 72 V CA -0.474 61.788 62.300 -0.064 0.000 0.977 72 V CB 1.538 33.328 31.823 -0.055 0.000 1.039 72 V HN 0.859 nan 8.190 nan 0.000 0.441 73 G N 1.257 110.042 108.800 -0.026 0.000 2.646 73 G HA2 0.656 4.943 3.960 0.545 0.000 0.291 73 G HA3 0.656 4.943 3.960 0.545 0.000 0.291 73 G C -2.203 172.692 174.900 -0.008 0.000 1.445 73 G CA -0.294 44.797 45.100 -0.015 0.000 0.814 73 G HN 0.624 nan 8.290 nan 0.000 0.495 74 P HA 0.108 nan 4.420 nan 0.000 0.229 74 P C 1.071 178.373 177.300 0.004 0.000 1.160 74 P CA 1.128 64.228 63.100 0.001 0.000 0.777 74 P CB 0.594 32.294 31.700 0.001 0.000 0.814 75 A N -0.970 121.852 122.820 0.003 0.000 2.465 75 A HA 0.655 5.302 4.320 0.545 0.000 0.255 75 A C 0.796 178.385 177.584 0.008 0.000 1.274 75 A CA 0.183 52.223 52.037 0.006 0.000 0.920 75 A CB 0.026 19.029 19.000 0.006 0.000 1.033 75 A HN 0.315 nan 8.150 nan 0.000 0.516 76 A N -0.965 121.859 122.820 0.007 0.000 2.609 76 A HA 0.644 5.290 4.320 0.545 0.000 0.291 76 A C -1.157 176.433 177.584 0.010 0.000 1.096 76 A CA -0.575 51.467 52.037 0.010 0.000 0.684 76 A CB 0.473 19.476 19.000 0.005 0.000 1.282 76 A HN 0.690 nan 8.150 nan 0.000 0.412 77 L N 1.294 122.529 121.223 0.020 0.000 2.397 77 L HA 0.520 5.187 4.340 0.545 0.000 0.271 77 L C -2.199 174.678 176.870 0.011 0.000 1.148 77 L CA -1.250 53.608 54.840 0.029 0.000 0.825 77 L CB 0.229 42.317 42.059 0.049 0.000 1.117 77 L HN 0.441 nan 8.230 nan 0.000 0.456 78 P HA 0.020 nan 4.420 nan 0.000 0.262 78 P C -1.237 176.004 177.300 -0.099 0.000 1.182 78 P CA 0.105 63.154 63.100 -0.085 0.000 0.761 78 P CB 0.468 32.106 31.700 -0.104 0.000 0.795 79 V N 5.243 125.060 119.914 -0.161 0.000 2.435 79 V HA 0.235 4.682 4.120 0.545 0.000 0.290 79 V C -0.491 175.469 176.094 -0.224 0.000 1.030 79 V CA -0.364 61.878 62.300 -0.097 0.000 0.881 79 V CB 0.778 32.571 31.823 -0.050 0.000 0.983 79 V HN 0.388 nan 8.190 nan 0.000 0.445 80 Y N 6.448 126.756 120.300 0.013 0.000 2.491 80 Y HA 0.361 5.234 4.550 0.537 0.000 0.334 80 Y C -1.760 174.140 175.900 -0.000 0.000 0.969 80 Y CA -2.682 55.425 58.100 0.012 0.000 1.241 80 Y CB 1.058 39.531 38.460 0.021 0.000 1.105 80 Y HN 0.481 nan 8.280 nan 0.000 0.503 81 P HA -0.066 nan 4.420 nan 0.000 0.265 81 P C -0.118 177.210 177.300 0.046 0.000 1.187 81 P CA 0.235 63.352 63.100 0.028 0.000 0.766 81 P CB 1.450 33.157 31.700 0.012 0.000 0.820 82 S N 3.131 118.826 115.700 -0.008 0.000 2.565 82 S HA 0.440 5.237 4.470 0.545 0.000 0.290 82 S C -1.547 173.049 174.600 -0.006 0.000 1.150 82 S CA -1.898 56.292 58.200 -0.017 0.000 1.058 82 S CB 0.882 64.053 63.200 -0.048 0.000 1.032 82 S HN 0.320 nan 8.310 nan 0.000 0.510 83 P HA 0.123 nan 4.420 nan 0.000 0.245 83 P C 0.078 177.426 177.300 0.080 0.000 1.212 83 P CA 0.126 63.282 63.100 0.094 0.000 0.774 83 P CB -0.022 31.757 31.700 0.131 0.000 0.999 84 L N 0.977 122.181 121.223 -0.033 0.000 2.453 84 L HA 0.060 4.727 4.340 0.545 0.000 0.272 84 L C 0.909 177.866 176.870 0.145 0.000 1.182 84 L CA -0.529 54.260 54.840 -0.085 0.000 0.858 84 L CB -0.293 41.660 42.059 -0.176 0.000 1.120 84 L HN 0.041 nan 8.230 nan 0.000 0.474 85 Y N 0.172 120.541 120.300 0.116 0.000 2.488 85 Y HA 0.434 5.314 4.550 0.549 0.000 0.325 85 Y C 1.237 177.110 175.900 -0.044 0.000 1.204 85 Y CA -1.267 56.880 58.100 0.077 0.000 1.229 85 Y CB 0.452 38.893 38.460 -0.031 0.000 1.274 85 Y HN 0.396 nan 8.280 nan 0.000 0.493 86 R N 0.158 120.701 120.500 0.072 0.000 2.094 86 R HA -0.179 4.487 4.340 0.545 0.000 0.239 86 R C 0.249 176.463 176.300 -0.142 0.000 1.137 86 R CA 2.364 58.346 56.100 -0.197 0.000 0.943 86 R CB -0.329 29.927 30.300 -0.073 0.000 0.850 86 R HN 0.918 nan 8.270 nan 0.000 0.433 87 D N 0.619 121.030 120.400 0.019 0.000 2.325 87 D HA 0.009 4.976 4.640 0.545 0.000 0.225 87 D C 0.258 176.509 176.300 -0.082 0.000 1.096 87 D CA -0.058 53.966 54.000 0.039 0.000 0.844 87 D CB -0.120 40.694 40.800 0.024 0.000 0.925 87 D HN 0.227 nan 8.370 nan 0.000 0.513 88 L N 1.246 122.283 121.223 -0.311 0.000 2.578 88 L HA -0.066 4.600 4.340 0.545 0.000 0.279 88 L C -0.058 176.587 176.870 -0.375 0.000 1.227 88 L CA 0.637 55.179 54.840 -0.497 0.000 0.900 88 L CB 0.324 41.785 42.059 -0.997 0.000 1.144 88 L HN -0.109 nan 8.230 nan 0.000 0.496 89 Q N 2.731 122.475 119.800 -0.094 0.000 2.413 89 Q HA 0.348 5.015 4.340 0.545 0.000 0.276 89 Q C -0.370 175.714 176.000 0.140 0.000 1.099 89 Q CA -0.747 55.112 55.803 0.093 0.000 0.814 89 Q CB 2.099 31.053 28.738 0.361 0.000 1.379 89 Q HN 0.772 nan 8.270 nan 0.000 0.436 90 T N -1.638 113.031 114.554 0.192 0.000 2.795 90 T HA 0.034 4.710 4.350 0.545 0.000 0.314 90 T C 0.565 175.431 174.700 0.275 0.000 1.069 90 T CA 0.069 62.276 62.100 0.180 0.000 1.071 90 T CB 0.205 69.094 68.868 0.035 0.000 0.988 90 T HN 0.889 nan 8.240 nan 0.000 0.543 91 N N -0.870 117.928 118.700 0.162 0.000 2.200 91 N HA 0.143 5.210 4.740 0.545 0.000 0.224 91 N C -0.446 175.076 175.510 0.021 0.000 1.179 91 N CA -0.758 52.326 53.050 0.056 0.000 0.877 91 N CB 0.575 39.061 38.487 -0.002 0.000 1.072 91 N HN 0.745 nan 8.380 nan 0.000 0.519 92 T N -0.461 114.140 114.554 0.078 0.000 2.812 92 T HA 0.431 5.108 4.350 0.545 0.000 0.282 92 T C -3.043 171.367 174.700 -0.483 0.000 0.990 92 T CA -1.977 60.024 62.100 -0.165 0.000 0.960 92 T CB 2.465 71.194 68.868 -0.230 0.000 0.948 92 T HN -0.085 nan 8.240 nan 0.000 0.438 93 P HA 0.235 nan 4.420 nan 0.000 0.274 93 P C 1.510 178.330 177.300 -0.801 0.000 1.231 93 P CA -0.812 61.525 63.100 -1.272 0.000 0.790 93 P CB 0.999 32.035 31.700 -1.107 0.000 0.951 94 I N -0.664 119.411 120.570 -0.826 0.000 2.423 94 I HA -0.221 4.275 4.170 0.545 0.000 0.254 94 I C 1.177 177.092 176.117 -0.337 0.000 1.151 94 I CA 1.457 62.343 61.300 -0.690 0.000 1.421 94 I CB -1.038 36.469 38.000 -0.821 0.000 1.079 94 I HN 0.175 nan 8.210 nan 0.000 0.431 95 E N 0.897 120.876 120.200 -0.367 0.000 2.401 95 E HA 0.044 4.721 4.350 0.545 0.000 0.199 95 E C 0.048 176.508 176.600 -0.233 0.000 1.023 95 E CA 0.692 56.938 56.400 -0.256 0.000 0.859 95 E CB 0.014 29.537 29.700 -0.295 0.000 0.780 95 E HN 0.358 nan 8.360 nan 0.000 0.523 99 Y N 0.263 120.669 120.300 0.176 0.000 2.397 99 Y HA 0.231 5.107 4.550 0.543 0.000 0.335 99 Y C 2.352 178.298 175.900 0.076 0.000 1.213 99 Y CA 0.119 58.265 58.100 0.076 0.000 1.391 99 Y CB 0.791 39.208 38.460 -0.071 0.000 1.293 99 Y HN 0.796 nan 8.280 nan 0.000 0.557 100 C N -1.511 117.914 119.300 0.210 0.000 2.437 100 C HA -0.109 4.678 4.460 0.545 0.000 0.283 100 C C 1.049 176.090 174.990 0.085 0.000 1.424 100 C CA 0.597 59.695 59.018 0.133 0.000 1.782 100 C CB -1.264 26.544 27.740 0.112 0.000 1.833 100 C HN 0.899 nan 8.230 nan 0.000 0.532 101 D N -0.215 120.230 120.400 0.076 0.000 2.424 101 D HA 0.137 5.104 4.640 0.545 0.000 0.220 101 D C 0.341 176.681 176.300 0.066 0.000 1.150 101 D CA 0.309 54.329 54.000 0.033 0.000 0.831 101 D CB -0.563 40.205 40.800 -0.053 0.000 0.981 101 D HN 0.756 nan 8.370 nan 0.000 0.500 102 Q N 1.100 120.963 119.800 0.104 0.000 2.483 102 Q HA 0.315 4.981 4.340 0.545 0.000 0.245 102 Q C -1.072 174.950 176.000 0.036 0.000 0.902 102 Q CA -0.354 55.472 55.803 0.038 0.000 0.767 102 Q CB 1.292 30.017 28.738 -0.022 0.000 1.341 102 Q HN 0.145 nan 8.270 nan 0.000 0.453 103 S N 2.062 117.765 115.700 0.006 0.000 2.686 103 S HA 0.611 5.407 4.470 0.545 0.000 0.270 103 S C -0.140 174.430 174.600 -0.050 0.000 1.194 103 S CA -0.562 57.644 58.200 0.011 0.000 0.990 103 S CB 0.595 63.837 63.200 0.069 0.000 1.029 103 S HN 0.392 nan 8.310 nan 0.000 0.560 104 F N 1.111 121.154 119.950 0.155 0.000 2.379 104 F HA 0.430 5.280 4.527 0.538 0.000 0.332 104 F C 1.163 177.008 175.800 0.075 0.000 1.096 104 F CA -0.753 57.329 58.000 0.136 0.000 1.105 104 F CB 0.868 39.883 39.000 0.024 0.000 1.189 104 F HN 0.463 nan 8.300 nan 0.000 0.515 105 K N 3.135 123.682 120.400 0.246 0.000 2.286 105 K HA 0.111 4.758 4.320 0.545 0.000 0.256 105 K C -2.241 174.433 176.600 0.124 0.000 0.999 105 K CA -1.249 55.123 56.287 0.142 0.000 0.908 105 K CB -0.178 32.394 32.500 0.120 0.000 0.981 105 K HN 0.310 nan 8.250 nan 0.000 0.500 106 P HA -0.009 nan 4.420 nan 0.000 0.272 106 P C -0.672 176.657 177.300 0.048 0.000 1.230 106 P CA 0.096 63.229 63.100 0.055 0.000 0.788 106 P CB 0.920 32.644 31.700 0.039 0.000 0.949 107 Q N -2.231 117.587 119.800 0.030 0.000 2.424 107 Q HA -0.113 4.554 4.340 0.545 0.000 0.234 107 Q C -0.376 175.638 176.000 0.023 0.000 0.748 107 Q CA 1.241 57.058 55.803 0.024 0.000 1.286 107 Q CB -2.874 25.882 28.738 0.029 0.000 1.494 107 Q HN 0.559 nan 8.270 nan 0.000 0.683 108 T N 0.732 115.295 114.554 0.015 0.000 2.884 108 T HA 0.431 5.108 4.350 0.545 0.000 0.298 108 T C 0.784 175.436 174.700 -0.080 0.000 0.998 108 T CA -0.516 61.574 62.100 -0.017 0.000 1.124 108 T CB 0.438 69.290 68.868 -0.027 0.000 0.931 108 T HN 0.200 nan 8.240 nan 0.000 0.531 109 L N 3.228 124.417 121.223 -0.057 0.000 2.485 109 L HA 0.088 4.754 4.340 0.545 0.000 0.275 109 L C 2.215 178.907 176.870 -0.296 0.000 1.207 109 L CA -0.147 54.671 54.840 -0.037 0.000 0.855 109 L CB 0.287 42.419 42.059 0.123 0.000 1.114 109 L HN 0.794 nan 8.230 nan 0.000 0.485 110 Q N 2.423 121.958 119.800 -0.443 0.000 2.112 110 Q HA -0.158 4.508 4.340 0.545 0.000 0.206 110 Q C -0.102 175.202 176.000 -1.159 0.000 0.987 110 Q CA 1.727 57.035 55.803 -0.826 0.000 0.858 110 Q CB 0.132 28.346 28.738 -0.873 0.000 0.905 110 Q HN 0.540 nan 8.270 nan 0.000 0.420 111 F N 1.761 121.082 119.950 -1.048 0.000 2.453 111 F HA 0.407 5.258 4.527 0.541 0.000 0.358 111 F C -2.133 173.524 175.800 -0.239 0.000 1.129 111 F CA -2.621 55.001 58.000 -0.630 0.000 1.200 111 F CB 1.324 39.928 39.000 -0.660 0.000 1.431 111 F HN 0.061 nan 8.300 nan 0.000 0.503 112 P HA -0.049 nan 4.420 nan 0.000 0.272 112 P C -0.135 177.245 177.300 0.134 0.000 1.230 112 P CA -0.006 63.101 63.100 0.011 0.000 0.788 112 P CB 0.935 32.553 31.700 -0.137 0.000 0.949 113 H N 2.668 121.796 119.070 0.097 0.000 2.679 113 H HA 0.034 4.899 4.556 0.514 0.000 0.369 113 H C 1.656 177.029 175.328 0.075 0.000 1.178 113 H CA 0.225 56.316 56.048 0.071 0.000 1.419 113 H CB 0.945 30.727 29.762 0.033 0.000 1.458 113 H HN 0.446 nan 8.280 nan 0.000 0.605 114 R N 2.247 122.592 120.500 -0.257 0.000 2.159 114 R HA -0.164 4.503 4.340 0.545 0.000 0.237 114 R C 1.503 177.994 176.300 0.318 0.000 1.131 114 R CA 1.706 57.885 56.100 0.132 0.000 0.982 114 R CB -0.717 29.593 30.300 0.017 0.000 0.868 114 R HN 0.720 nan 8.270 nan 0.000 0.453 115 H N 0.675 120.016 119.070 0.450 0.000 2.289 115 H HA -0.106 4.732 4.556 0.470 0.000 0.296 115 H C 1.906 177.371 175.328 0.229 0.000 1.091 115 H CA 1.938 58.178 56.048 0.320 0.000 1.274 115 H CB -0.041 29.871 29.762 0.250 0.000 1.364 115 H HN 0.255 nan 8.280 nan 0.000 0.490 116 T N 1.208 115.968 114.554 0.344 0.000 2.720 116 T HA -0.144 4.533 4.350 0.545 0.000 0.268 116 T C 1.933 176.774 174.700 0.235 0.000 1.037 116 T CA 1.275 63.523 62.100 0.246 0.000 1.144 116 T CB -0.086 68.884 68.868 0.170 0.000 0.864 116 T HN 0.216 nan 8.240 nan 0.000 0.444 117 I N 1.342 121.984 120.570 0.119 0.000 2.439 117 I HA -0.058 4.439 4.170 0.545 0.000 0.251 117 I C 2.411 178.544 176.117 0.027 0.000 1.139 117 I CA 1.148 62.397 61.300 -0.085 0.000 1.438 117 I CB -1.278 36.285 38.000 -0.729 0.000 1.085 117 I HN 0.376 nan 8.210 nan 0.000 0.427 118 Q N 0.431 120.369 119.800 0.230 0.000 2.119 118 Q HA -0.231 4.436 4.340 0.545 0.000 0.201 118 Q C 2.108 178.254 176.000 0.243 0.000 0.972 118 Q CA 1.427 57.419 55.803 0.316 0.000 0.847 118 Q CB -0.051 28.919 28.738 0.387 0.000 0.903 118 Q HN 0.356 nan 8.270 nan 0.000 0.433 119 E N 0.264 120.602 120.200 0.230 0.000 2.106 119 E HA -0.202 4.475 4.350 0.545 0.000 0.192 119 E C 1.558 178.266 176.600 0.180 0.000 0.984 119 E CA 1.051 57.562 56.400 0.184 0.000 0.806 119 E CB -0.284 29.520 29.700 0.173 0.000 0.750 119 E HN 0.434 nan 8.360 nan 0.000 0.458 120 Y N 0.801 121.146 120.300 0.075 0.000 2.097 120 Y HA -0.252 4.621 4.550 0.538 0.000 0.282 120 Y C 2.225 178.148 175.900 0.038 0.000 1.152 120 Y CA 2.214 60.326 58.100 0.020 0.000 1.136 120 Y CB -0.081 38.373 38.460 -0.011 0.000 0.975 120 Y HN 0.066 nan 8.280 nan 0.000 0.498 121 Q N 0.326 120.279 119.800 0.255 0.000 2.124 121 Q HA -0.241 4.426 4.340 0.545 0.000 0.202 121 Q C 2.414 178.509 176.000 0.158 0.000 0.977 121 Q CA 1.819 57.733 55.803 0.186 0.000 0.850 121 Q CB -0.504 28.326 28.738 0.153 0.000 0.901 121 Q HN 0.536 nan 8.270 nan 0.000 0.429 122 R N 0.183 120.765 120.500 0.136 0.000 2.083 122 R HA -0.138 4.529 4.340 0.545 0.000 0.237 122 R C 2.147 178.479 176.300 0.054 0.000 1.137 122 R CA 1.105 57.265 56.100 0.101 0.000 0.951 122 R CB -0.082 30.279 30.300 0.102 0.000 0.851 122 R HN 0.142 nan 8.270 nan 0.000 0.434 123 I N 0.229 120.812 120.570 0.022 0.000 2.226 123 I HA -0.274 4.223 4.170 0.545 0.000 0.245 123 I C 2.182 178.277 176.117 -0.038 0.000 1.100 123 I CA 1.311 62.593 61.300 -0.030 0.000 1.374 123 I CB -1.293 36.655 38.000 -0.087 0.000 1.057 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 Y N 1.715 121.906 120.300 -0.182 0.000 2.242 124 Y HA -0.130 4.745 4.550 0.541 0.000 0.291 124 Y C 2.480 178.322 175.900 -0.098 0.000 1.137 124 Y CA 1.749 59.748 58.100 -0.170 0.000 1.181 124 Y CB -0.128 38.243 38.460 -0.148 0.000 0.989 124 Y HN 0.117 nan 8.280 nan 0.000 0.527 125 A N -0.554 122.275 122.820 0.016 0.000 2.123 125 A HA -0.080 4.566 4.320 0.545 0.000 0.214 125 A C 2.098 179.651 177.584 -0.051 0.000 1.152 125 A CA 0.870 52.886 52.037 -0.035 0.000 0.728 125 A CB -0.641 18.398 19.000 0.064 0.000 0.814 125 A HN 0.612 nan 8.150 nan 0.000 0.464 126 Q N 0.481 120.258 119.800 -0.039 0.000 2.062 126 Q HA -0.164 4.503 4.340 0.545 0.000 0.209 126 Q C -0.786 175.197 176.000 -0.030 0.000 0.996 126 Q CA 2.452 58.240 55.803 -0.026 0.000 0.859 126 Q CB -0.707 28.018 28.738 -0.023 0.000 0.920 126 Q HN 0.535 nan 8.270 nan 0.000 0.415 127 P HA -0.112 nan 4.420 nan 0.000 0.239 127 P C 0.441 177.775 177.300 0.056 0.000 1.184 127 P CA 1.040 64.128 63.100 -0.020 0.000 0.760 127 P CB 0.059 31.723 31.700 -0.060 0.000 0.884 128 L N -1.413 119.828 121.223 0.031 0.000 2.693 128 L HA 0.168 4.834 4.340 0.545 0.000 0.235 128 L C 2.372 179.332 176.870 0.150 0.000 1.127 128 L CA -0.102 54.824 54.840 0.143 0.000 0.914 128 L CB -0.306 41.740 42.059 -0.022 0.000 1.193 128 L HN -0.151 nan 8.230 nan 0.000 0.502 129 L N 1.244 122.498 121.223 0.052 0.000 2.081 129 L HA -0.154 4.513 4.340 0.545 0.000 0.212 129 L C -0.239 176.608 176.870 -0.039 0.000 1.080 129 L CA 1.412 56.257 54.840 0.007 0.000 0.754 129 L CB -1.533 40.520 42.059 -0.010 0.000 0.893 129 L HN 0.292 nan 8.230 nan 0.000 0.433 130 P HA -0.101 nan 4.420 nan 0.000 0.245 130 P C 0.906 177.966 177.300 -0.399 0.000 1.212 130 P CA 1.052 63.987 63.100 -0.275 0.000 0.774 130 P CB 0.076 31.549 31.700 -0.378 0.000 0.999 131 F N -0.464 119.434 119.950 -0.087 0.000 2.695 131 F HA 0.310 5.162 4.527 0.542 0.000 0.303 131 F C 1.229 176.941 175.800 -0.147 0.000 1.091 131 F CA -0.125 57.813 58.000 -0.102 0.000 1.300 131 F CB 0.145 39.091 39.000 -0.089 0.000 1.071 131 F HN -0.263 nan 8.300 nan 0.000 0.578 132 I N 0.655 121.220 120.570 -0.009 0.000 2.378 132 I HA 0.227 4.724 4.170 0.545 0.000 0.291 132 I C -0.302 175.720 176.117 -0.158 0.000 0.992 132 I CA -0.766 60.480 61.300 -0.091 0.000 1.154 132 I CB 1.507 39.483 38.000 -0.040 0.000 1.315 132 I HN -0.173 nan 8.210 nan 0.000 0.448 133 K N 7.160 127.390 120.400 -0.284 0.000 2.250 133 K HA 0.454 5.101 4.320 0.545 0.000 0.280 133 K C -0.664 175.852 176.600 -0.140 0.000 1.098 133 K CA -0.333 55.792 56.287 -0.270 0.000 0.916 133 K CB 0.614 32.799 32.500 -0.525 0.000 1.209 133 K HN 0.456 nan 8.250 nan 0.000 0.461 134 L N 1.396 122.582 121.223 -0.061 0.000 2.466 134 L HA 0.207 4.874 4.340 0.545 0.000 0.257 134 L C 0.929 177.822 176.870 0.037 0.000 1.189 134 L CA -0.149 54.689 54.840 -0.003 0.000 0.813 134 L CB 0.512 42.576 42.059 0.009 0.000 1.118 134 L HN 0.804 nan 8.230 nan 0.000 0.471 135 A N 1.073 123.934 122.820 0.069 0.000 2.596 135 A HA -0.167 4.480 4.320 0.545 0.000 0.300 135 A C 0.245 177.907 177.584 0.130 0.000 1.495 135 A CA 1.026 53.131 52.037 0.112 0.000 0.769 135 A CB -2.151 16.911 19.000 0.103 0.000 1.047 135 A HN 0.676 nan 8.150 nan 0.000 0.436 136 T N 0.196 114.829 114.554 0.131 0.000 2.937 136 T HA 0.487 5.164 4.350 0.545 0.000 0.297 136 T C -0.975 173.845 174.700 0.199 0.000 0.991 136 T CA -0.306 61.913 62.100 0.198 0.000 0.990 136 T CB 1.536 70.528 68.868 0.206 0.000 0.991 136 T HN 0.452 nan 8.240 nan 0.000 0.440 137 D N 2.472 122.998 120.400 0.211 0.000 2.280 137 D HA 0.386 5.352 4.640 0.545 0.000 0.236 137 D C -0.311 176.101 176.300 0.186 0.000 1.082 137 D CA -0.398 53.695 54.000 0.155 0.000 0.834 137 D CB 1.163 42.056 40.800 0.154 0.000 1.100 137 D HN 0.179 nan 8.370 nan 0.000 0.486 138 V N 6.170 126.167 119.914 0.138 0.000 2.455 138 V HA 0.089 4.536 4.120 0.545 0.000 0.273 138 V C 1.452 177.685 176.094 0.232 0.000 1.045 138 V CA -0.058 62.309 62.300 0.112 0.000 0.976 138 V CB 1.047 32.844 31.823 -0.044 0.000 0.993 138 V HN 0.608 nan 8.190 nan 0.000 0.475 139 L N 2.710 124.043 121.223 0.184 0.000 2.202 139 L HA 0.315 4.982 4.340 0.545 0.000 0.205 139 L C 0.615 177.638 176.870 0.254 0.000 1.083 139 L CA 0.800 55.739 54.840 0.165 0.000 0.790 139 L CB 0.133 42.250 42.059 0.097 0.000 0.942 139 L HN 0.654 nan 8.230 nan 0.000 0.452 140 D N -1.403 119.146 120.400 0.248 0.000 2.622 140 D HA 0.520 5.487 4.640 0.545 0.000 0.255 140 D C -1.409 174.923 176.300 0.053 0.000 1.246 140 D CA -0.393 53.757 54.000 0.251 0.000 0.795 140 D CB 2.117 43.006 40.800 0.149 0.000 1.369 140 D HN -0.109 nan 8.370 nan 0.000 0.425 141 I N 1.771 122.344 120.570 0.005 0.000 2.563 141 I HA 0.337 4.834 4.170 0.545 0.000 0.285 141 I C -1.060 175.146 176.117 0.149 0.000 1.123 141 I CA -0.576 60.670 61.300 -0.091 0.000 1.059 141 I CB 1.849 39.550 38.000 -0.499 0.000 1.229 141 I HN 0.353 nan 8.210 nan 0.000 0.442 142 E N 5.336 125.707 120.200 0.285 0.000 2.366 142 E HA 0.465 5.141 4.350 0.545 0.000 0.278 142 E C -1.339 175.371 176.600 0.183 0.000 0.923 142 E CA -1.235 55.356 56.400 0.318 0.000 0.761 142 E CB 2.222 32.011 29.700 0.148 0.000 1.231 142 E HN 0.084 nan 8.360 nan 0.000 0.443 143 K N 2.028 122.298 120.400 -0.216 0.000 2.378 143 K HA 0.231 4.878 4.320 0.545 0.000 0.288 143 K C -1.116 175.316 176.600 -0.279 0.000 1.057 143 K CA -0.214 55.670 56.287 -0.671 0.000 0.971 143 K CB 0.705 32.643 32.500 -0.936 0.000 0.975 143 K HN 0.416 nan 8.250 nan 0.000 0.475 144 K N 3.604 123.877 120.400 -0.211 0.000 2.463 144 K HA 0.232 4.879 4.320 0.545 0.000 0.255 144 K C -0.749 175.780 176.600 -0.118 0.000 0.942 144 K CA -0.257 55.963 56.287 -0.112 0.000 0.814 144 K CB 0.765 33.237 32.500 -0.047 0.000 1.122 144 K HN 0.577 nan 8.250 nan 0.000 0.425 145 D N 1.536 121.875 120.400 -0.101 0.000 3.639 145 D HA -0.226 4.740 4.640 0.545 0.000 0.162 145 D C 0.792 177.018 176.300 -0.123 0.000 1.054 145 D CA 2.037 55.984 54.000 -0.088 0.000 1.085 145 D CB -0.992 39.769 40.800 -0.065 0.000 0.547 145 D HN 0.654 nan 8.370 nan 0.000 0.595 146 G N -0.721 108.013 108.800 -0.110 0.000 3.088 146 G HA2 0.415 4.701 3.960 0.545 0.000 0.217 146 G HA3 0.415 4.701 3.960 0.545 0.000 0.217 146 G C 0.108 174.910 174.900 -0.163 0.000 1.159 146 G CA 0.930 45.954 45.100 -0.127 0.000 0.760 146 G HN 0.307 nan 8.290 nan 0.000 0.550 147 S N -1.294 114.306 115.700 -0.167 0.000 2.751 147 S HA 0.614 5.411 4.470 0.545 0.000 0.310 147 S C -1.524 172.955 174.600 -0.202 0.000 1.128 147 S CA -0.744 57.373 58.200 -0.139 0.000 0.931 147 S CB 1.203 64.388 63.200 -0.024 0.000 1.177 147 S HN 0.300 nan 8.310 nan 0.000 0.530 148 W N 1.239 122.549 121.300 0.016 0.000 2.361 148 W HA 0.571 5.559 4.660 0.547 0.000 0.309 148 W C -0.887 175.671 176.519 0.066 0.000 1.122 148 W CA -0.551 56.804 57.345 0.017 0.000 1.208 148 W CB 0.875 30.324 29.460 -0.019 0.000 1.246 148 W HN 0.220 nan 8.180 nan 0.000 0.490 149 V N 5.595 125.675 119.914 0.278 0.000 2.350 149 V HA 0.270 4.716 4.120 0.545 0.000 0.276 149 V C -0.299 175.902 176.094 0.179 0.000 1.028 149 V CA -0.992 61.427 62.300 0.199 0.000 0.860 149 V CB 1.009 32.896 31.823 0.108 0.000 0.990 149 V HN 0.337 nan 8.190 nan 0.000 0.453 150 V N 4.945 124.969 119.914 0.185 0.000 2.384 150 V HA 0.585 5.032 4.120 0.545 0.000 0.287 150 V C 0.157 176.310 176.094 0.099 0.000 1.020 150 V CA 0.193 62.508 62.300 0.025 0.000 0.850 150 V CB 1.783 33.474 31.823 -0.221 0.000 0.987 150 V HN 0.897 nan 8.190 nan 0.000 0.436 151 T N 8.437 123.017 114.554 0.043 0.000 2.799 151 T HA 0.682 5.359 4.350 0.545 0.000 0.286 151 T C -0.838 173.908 174.700 0.077 0.000 0.973 151 T CA 0.138 62.252 62.100 0.023 0.000 1.035 151 T CB 0.735 69.612 68.868 0.015 0.000 0.932 151 T HN 0.938 nan 8.240 nan 0.000 0.469 152 Y N -0.185 120.113 120.300 -0.003 0.000 2.625 152 Y HA 0.785 5.662 4.550 0.545 0.000 0.338 152 Y C -0.937 175.014 175.900 0.085 0.000 1.123 152 Y CA -1.518 56.598 58.100 0.026 0.000 1.046 152 Y CB 1.722 40.194 38.460 0.019 0.000 1.299 152 Y HN 0.489 nan 8.280 nan 0.000 0.464 153 K N 1.292 121.846 120.400 0.256 0.000 2.482 153 K HA 0.591 5.238 4.320 0.545 0.000 0.251 153 K C -0.408 176.338 176.600 0.243 0.000 0.936 153 K CA -0.846 55.542 56.287 0.169 0.000 0.791 153 K CB 1.954 34.513 32.500 0.098 0.000 1.213 153 K HN 1.162 nan 8.250 nan 0.000 0.428 154 G N 2.041 110.974 108.800 0.222 0.000 2.340 154 G HA2 0.023 4.310 3.960 0.545 0.000 0.245 154 G HA3 0.023 4.310 3.960 0.545 0.000 0.245 154 G C -0.201 174.792 174.900 0.155 0.000 1.294 154 G CA 0.034 45.252 45.100 0.197 0.000 0.896 154 G HN 0.537 nan 8.290 nan 0.000 0.522 155 T N 2.146 116.799 114.554 0.164 0.000 2.834 155 T HA 0.389 5.066 4.350 0.545 0.000 0.298 155 T C 0.161 174.929 174.700 0.114 0.000 0.966 155 T CA 0.617 62.814 62.100 0.161 0.000 1.141 155 T CB 0.082 69.083 68.868 0.220 0.000 0.905 155 T HN 0.763 nan 8.240 nan 0.000 0.535 156 K N 2.303 122.754 120.400 0.085 0.000 3.256 156 K HA 0.144 4.790 4.320 0.545 0.000 0.639 156 K C -0.566 176.063 176.600 0.050 0.000 1.162 156 K CA -0.324 55.999 56.287 0.060 0.000 0.969 156 K CB -0.700 31.837 32.500 0.062 0.000 1.776 156 K HN 0.769 nan 8.250 nan 0.000 0.379 157 A N 2.768 125.609 122.820 0.034 0.000 2.603 157 A HA 0.365 5.012 4.320 0.545 0.000 0.235 157 A C 1.541 179.144 177.584 0.030 0.000 1.035 157 A CA 1.948 54.002 52.037 0.028 0.000 0.755 157 A CB -0.657 18.354 19.000 0.018 0.000 0.954 157 A HN 2.041 nan 8.150 nan 0.000 0.511 158 G N 1.669 110.486 108.800 0.028 0.000 2.234 158 G HA2 -0.252 4.035 3.960 0.545 0.000 0.260 158 G HA3 -0.252 4.035 3.960 0.545 0.000 0.260 158 G C 0.631 175.550 174.900 0.031 0.000 0.987 158 G CA 0.583 45.699 45.100 0.026 0.000 0.625 158 G HN 1.467 nan 8.290 nan 0.000 0.532 159 S N 3.043 118.769 115.700 0.043 0.000 2.558 159 S HA 0.429 5.226 4.470 0.545 0.000 0.288 159 S C -1.384 173.239 174.600 0.039 0.000 1.318 159 S CA 0.135 58.365 58.200 0.051 0.000 1.056 159 S CB 1.239 64.486 63.200 0.077 0.000 0.853 159 S HN 0.555 nan 8.310 nan 0.000 0.505 160 P HA 0.355 nan 4.420 nan 0.000 0.284 160 P C -0.798 176.487 177.300 -0.024 0.000 1.253 160 P CA -0.665 62.437 63.100 0.004 0.000 0.800 160 P CB 0.504 32.204 31.700 0.000 0.000 0.961 161 I N 1.671 122.216 120.570 -0.042 0.000 2.533 161 I HA 0.105 4.602 4.170 0.545 0.000 0.284 161 I C 1.225 177.239 176.117 -0.172 0.000 1.109 161 I CA 0.969 62.215 61.300 -0.090 0.000 1.412 161 I CB -0.049 37.919 38.000 -0.054 0.000 1.396 161 I HN 0.302 nan 8.210 nan 0.000 0.543 162 S N 6.276 121.750 115.700 -0.377 0.000 2.600 162 S HA 0.741 5.538 4.470 0.545 0.000 0.300 162 S C -0.775 173.487 174.600 -0.564 0.000 1.087 162 S CA -0.816 57.089 58.200 -0.492 0.000 0.965 162 S CB 1.026 63.853 63.200 -0.621 0.000 1.089 162 S HN 0.514 nan 8.310 nan 0.000 0.496 163 K N 2.061 122.309 120.400 -0.253 0.000 2.482 163 K HA 0.523 5.170 4.320 0.545 0.000 0.251 163 K C -1.849 174.824 176.600 0.121 0.000 0.936 163 K CA -0.851 55.407 56.287 -0.048 0.000 0.791 163 K CB 1.688 34.178 32.500 -0.017 0.000 1.213 163 K HN 0.547 nan 8.250 nan 0.000 0.428 164 D N 2.766 123.339 120.400 0.287 0.000 2.819 164 D HA 0.311 5.278 4.640 0.545 0.000 0.232 164 D C -0.488 175.926 176.300 0.189 0.000 1.160 164 D CA -0.544 53.598 54.000 0.237 0.000 0.858 164 D CB 2.116 43.151 40.800 0.392 0.000 1.610 164 D HN 0.376 nan 8.370 nan 0.000 0.481 165 I N -1.114 119.424 120.570 -0.055 0.000 2.498 165 I HA 0.671 5.168 4.170 0.545 0.000 0.301 165 I C -1.154 174.796 176.117 -0.280 0.000 0.984 165 I CA -0.402 60.901 61.300 0.004 0.000 1.204 165 I CB 0.681 38.676 38.000 -0.008 0.000 1.362 165 I HN 0.214 nan 8.210 nan 0.000 0.471 166 F N 2.113 122.110 119.950 0.077 0.000 2.613 166 F HA 0.415 5.269 4.527 0.546 0.000 0.314 166 F C 0.997 176.830 175.800 0.055 0.000 1.075 166 F CA -0.698 57.326 58.000 0.040 0.000 0.945 166 F CB 1.711 40.714 39.000 0.005 0.000 1.310 166 F HN 0.409 nan 8.300 nan 0.000 0.467 167 D N 0.787 121.283 120.400 0.160 0.000 2.289 167 D HA 0.248 5.215 4.640 0.545 0.000 0.207 167 D C 0.205 176.528 176.300 0.037 0.000 0.966 167 D CA 0.768 54.807 54.000 0.065 0.000 0.868 167 D CB 0.540 41.327 40.800 -0.022 0.000 0.943 167 D HN 0.415 nan 8.370 nan 0.000 0.514 168 A N 0.071 122.824 122.820 -0.111 0.000 2.594 168 A HA 0.581 5.228 4.320 0.545 0.000 0.295 168 A C -1.391 175.879 177.584 -0.523 0.000 1.071 168 A CA -0.556 51.179 52.037 -0.503 0.000 0.685 168 A CB 1.947 20.091 19.000 -1.427 0.000 1.285 168 A HN -0.102 nan 8.150 nan 0.000 0.405 169 V N 0.797 120.342 119.914 -0.614 0.000 2.623 169 V HA 0.663 5.110 4.120 0.545 0.000 0.304 169 V C -0.078 175.850 176.094 -0.277 0.000 1.054 169 V CA -0.469 61.501 62.300 -0.549 0.000 0.882 169 V CB 1.899 33.209 31.823 -0.855 0.000 1.002 169 V HN 0.992 nan 8.190 nan 0.000 0.424 170 S N 5.639 121.232 115.700 -0.179 0.000 2.498 170 S HA 0.628 5.424 4.470 0.545 0.000 0.324 170 S C -0.482 173.905 174.600 -0.355 0.000 1.071 170 S CA -0.501 57.589 58.200 -0.183 0.000 1.113 170 S CB 0.205 63.349 63.200 -0.093 0.000 0.976 170 S HN 0.554 nan 8.310 nan 0.000 0.462 171 I N 4.871 125.107 120.570 -0.557 0.000 2.337 171 I HA 0.256 4.753 4.170 0.545 0.000 0.291 171 I C -0.115 175.856 176.117 -0.243 0.000 1.046 171 I CA -0.416 60.574 61.300 -0.517 0.000 1.324 171 I CB 0.794 38.261 38.000 -0.889 0.000 1.409 171 I HN 0.686 nan 8.210 nan 0.000 0.494 172 C N 4.441 123.673 119.300 -0.113 0.000 2.887 172 C HA 0.103 4.890 4.460 0.545 0.000 0.240 172 C C 1.703 176.702 174.990 0.015 0.000 1.872 172 C CA -0.790 58.218 59.018 -0.017 0.000 1.626 172 C CB -1.444 26.281 27.740 -0.025 0.000 3.115 172 C HN 0.806 nan 8.230 nan 0.000 0.488 173 N N 1.469 120.194 118.700 0.042 0.000 2.571 173 N HA 0.104 5.171 4.740 0.545 0.000 0.189 173 N C 0.775 176.292 175.510 0.011 0.000 1.154 173 N CA 1.223 54.303 53.050 0.049 0.000 0.907 173 N CB 0.025 38.584 38.487 0.120 0.000 0.977 173 N HN 0.727 nan 8.380 nan 0.000 0.449 174 G N 0.759 109.559 108.800 -0.001 0.000 2.814 174 G HA2 -0.242 4.045 3.960 0.545 0.000 0.677 174 G HA3 -0.242 4.045 3.960 0.545 0.000 0.677 174 G C -0.280 174.523 174.900 -0.161 0.000 1.429 174 G CA 0.011 45.034 45.100 -0.129 0.000 0.868 174 G HN 0.786 nan 8.290 nan 0.000 0.553 175 H N -1.454 117.357 119.070 -0.432 0.000 2.865 175 H HA 0.336 5.221 4.556 0.549 0.000 0.247 175 H C -0.492 174.450 175.328 -0.643 0.000 1.181 175 H CA -0.177 55.512 56.048 -0.599 0.000 0.975 175 H CB 0.337 29.480 29.762 -1.033 0.000 1.899 175 H HN 0.501 nan 8.280 nan 0.000 0.651 176 Y N 1.085 121.110 120.300 -0.458 0.000 2.669 176 Y HA 0.289 5.165 4.550 0.543 0.000 0.302 176 Y C 1.255 176.721 175.900 -0.724 0.000 1.000 176 Y CA -0.670 56.889 58.100 -0.902 0.000 1.222 176 Y CB 0.841 38.720 38.460 -0.968 0.000 1.209 176 Y HN 0.381 nan 8.280 nan 0.000 0.571 177 E N -0.550 119.619 120.200 -0.052 0.000 2.279 177 E HA 0.182 4.859 4.350 0.545 0.000 0.199 177 E C -0.287 176.488 176.600 0.291 0.000 0.893 177 E CA 0.374 56.842 56.400 0.113 0.000 0.978 177 E CB 0.576 30.303 29.700 0.045 0.000 0.964 177 E HN -0.009 nan 8.360 nan 0.000 0.486 178 V N 4.649 124.719 119.914 0.260 0.000 2.405 178 V HA 0.210 4.657 4.120 0.545 0.000 0.264 178 V C -2.314 173.917 176.094 0.229 0.000 1.048 178 V CA -1.448 60.970 62.300 0.196 0.000 0.966 178 V CB 0.514 32.412 31.823 0.126 0.000 1.015 178 V HN 0.194 nan 8.190 nan 0.000 0.477 179 P HA 0.099 nan 4.420 nan 0.000 0.269 179 P C -1.130 176.047 177.300 -0.204 0.000 1.209 179 P CA -0.043 62.797 63.100 -0.434 0.000 0.776 179 P CB 0.283 31.506 31.700 -0.794 0.000 0.876 180 Y N 3.836 123.952 120.300 -0.307 0.000 2.328 180 Y HA 0.593 5.469 4.550 0.543 0.000 0.333 180 Y C -1.003 174.821 175.900 -0.126 0.000 0.958 180 Y CA -0.861 57.168 58.100 -0.118 0.000 1.167 180 Y CB 0.542 39.010 38.460 0.013 0.000 1.151 180 Y HN 0.209 nan 8.280 nan 0.000 0.470 181 I N 9.815 129.933 120.570 -0.754 0.000 2.503 181 I HA 0.307 4.804 4.170 0.545 0.000 0.282 181 I C -2.483 173.120 176.117 -0.857 0.000 1.059 181 I CA -2.222 58.584 61.300 -0.822 0.000 1.081 181 I CB 2.227 39.791 38.000 -0.727 0.000 1.210 181 I HN 0.468 nan 8.210 nan 0.000 0.450 182 P HA -0.064 nan 4.420 nan 0.000 0.265 182 P C -0.605 176.549 177.300 -0.243 0.000 1.193 182 P CA -0.124 62.717 63.100 -0.432 0.000 0.765 182 P CB 0.705 32.306 31.700 -0.164 0.000 0.823 183 N N 4.384 123.006 118.700 -0.130 0.000 2.421 183 N HA 0.066 5.133 4.740 0.545 0.000 0.260 183 N C -0.390 175.113 175.510 -0.012 0.000 1.173 183 N CA 0.038 53.039 53.050 -0.081 0.000 0.960 183 N CB -0.452 38.007 38.487 -0.046 0.000 1.273 183 N HN 0.212 nan 8.380 nan 0.000 0.497 184 I N 1.548 122.133 120.570 0.024 0.000 2.566 184 I HA 0.187 4.684 4.170 0.545 0.000 0.303 184 I C 0.862 177.046 176.117 0.112 0.000 0.983 184 I CA -0.972 60.395 61.300 0.112 0.000 1.235 184 I CB 0.873 39.033 38.000 0.267 0.000 1.386 184 I HN 0.348 nan 8.210 nan 0.000 0.494 185 K N 2.922 123.383 120.400 0.101 0.000 2.430 185 K HA 0.239 4.886 4.320 0.545 0.000 0.280 185 K C 0.883 177.562 176.600 0.133 0.000 1.063 185 K CA 1.195 57.528 56.287 0.076 0.000 1.071 185 K CB -0.519 31.997 32.500 0.027 0.000 0.899 185 K HN 0.849 nan 8.250 nan 0.000 0.473 186 G N 3.444 112.301 108.800 0.095 0.000 2.179 186 G HA2 -0.330 3.957 3.960 0.545 0.000 0.260 186 G HA3 -0.330 3.957 3.960 0.545 0.000 0.260 186 G C 0.551 175.510 174.900 0.099 0.000 0.977 186 G CA 0.340 45.513 45.100 0.121 0.000 0.641 186 G HN 0.606 nan 8.290 nan 0.000 0.533 187 L N 1.326 122.545 121.223 -0.007 0.000 1.970 187 L HA 0.038 4.704 4.340 0.545 0.000 0.212 187 L C 2.316 179.071 176.870 -0.192 0.000 1.071 187 L CA 3.142 57.764 54.840 -0.364 0.000 0.751 187 L CB -0.690 41.158 42.059 -0.351 0.000 0.889 187 L HN 0.286 nan 8.230 nan 0.000 0.432 188 D N -0.460 119.875 120.400 -0.108 0.000 2.126 188 D HA -0.305 4.661 4.640 0.545 0.000 0.190 188 D C 2.058 178.340 176.300 -0.031 0.000 1.001 188 D CA 1.958 55.914 54.000 -0.073 0.000 0.841 188 D CB -0.085 40.684 40.800 -0.052 0.000 0.949 188 D HN 0.633 nan 8.370 nan 0.000 0.446 189 E N -1.259 118.946 120.200 0.008 0.000 2.031 189 E HA -0.226 4.450 4.350 0.545 0.000 0.193 189 E C 2.325 178.955 176.600 0.051 0.000 0.994 189 E CA 0.800 57.218 56.400 0.030 0.000 0.800 189 E CB -0.398 29.335 29.700 0.054 0.000 0.752 189 E HN 0.417 nan 8.360 nan 0.000 0.447 190 Y N 0.602 120.871 120.300 -0.052 0.000 2.241 190 Y HA -0.288 4.588 4.550 0.544 0.000 0.286 190 Y C 1.921 177.773 175.900 -0.080 0.000 1.166 190 Y CA 1.796 59.871 58.100 -0.041 0.000 1.203 190 Y CB -0.253 38.179 38.460 -0.046 0.000 0.977 190 Y HN 0.139 nan 8.280 nan 0.000 0.529 191 A N 0.187 123.015 122.820 0.014 0.000 1.872 191 A HA -0.127 4.520 4.320 0.545 0.000 0.214 191 A C 2.153 179.692 177.584 -0.075 0.000 1.187 191 A CA 1.644 53.655 52.037 -0.043 0.000 0.614 191 A CB -0.458 18.511 19.000 -0.052 0.000 0.826 191 A HN 0.472 nan 8.150 nan 0.000 0.442 192 K N -0.011 120.355 120.400 -0.058 0.000 2.283 192 K HA 0.037 4.683 4.320 0.545 0.000 0.202 192 K C 2.145 178.707 176.600 -0.062 0.000 1.048 192 K CA 0.760 57.016 56.287 -0.051 0.000 0.948 192 K CB -0.245 32.233 32.500 -0.035 0.000 0.742 192 K HN 0.448 nan 8.250 nan 0.000 0.458 193 A N 1.107 123.874 122.820 -0.088 0.000 1.877 193 A HA -0.067 4.579 4.320 0.545 0.000 0.216 193 A C 1.092 178.613 177.584 -0.104 0.000 1.186 193 A CA 1.059 53.039 52.037 -0.095 0.000 0.620 193 A CB 0.087 19.011 19.000 -0.126 0.000 0.822 193 A HN 0.063 nan 8.150 nan 0.000 0.443 194 V N 0.388 120.213 119.914 -0.148 0.000 2.305 194 V HA 0.220 4.667 4.120 0.545 0.000 0.275 194 V C -1.884 174.161 176.094 -0.082 0.000 1.020 194 V CA -0.982 61.248 62.300 -0.117 0.000 0.811 194 V CB 1.253 32.982 31.823 -0.156 0.000 1.031 194 V HN 0.176 nan 8.190 nan 0.000 0.439 195 P HA -0.208 nan 4.420 nan 0.000 0.222 195 P C 1.302 178.599 177.300 -0.004 0.000 1.155 195 P CA 1.931 65.016 63.100 -0.025 0.000 0.890 195 P CB 0.296 31.985 31.700 -0.018 0.000 0.790 196 G N -2.213 106.590 108.800 0.005 0.000 3.690 196 G HA2 0.105 4.391 3.960 0.545 0.000 0.283 196 G HA3 0.105 4.391 3.960 0.545 0.000 0.283 196 G C 1.072 176.012 174.900 0.066 0.000 1.057 196 G CA 0.397 45.522 45.100 0.040 0.000 0.821 196 G HN 0.302 nan 8.290 nan 0.000 0.526 197 S N -0.588 115.131 115.700 0.033 0.000 2.414 197 S HA 0.100 4.897 4.470 0.545 0.000 0.227 197 S C 0.686 175.377 174.600 0.150 0.000 1.022 197 S CA 0.277 58.513 58.200 0.059 0.000 0.958 197 S CB 0.238 63.389 63.200 -0.082 0.000 0.797 197 S HN -0.011 nan 8.310 nan 0.000 0.493 198 V N 2.684 122.676 119.914 0.131 0.000 2.378 198 V HA 0.544 4.991 4.120 0.545 0.000 0.288 198 V C -0.404 175.788 176.094 0.163 0.000 1.016 198 V CA -0.668 61.740 62.300 0.180 0.000 0.840 198 V CB 1.154 33.065 31.823 0.147 0.000 0.994 198 V HN 0.372 nan 8.190 nan 0.000 0.431 199 L N 3.345 124.689 121.223 0.202 0.000 2.260 199 L HA 0.727 5.394 4.340 0.545 0.000 0.265 199 L C -0.732 176.287 176.870 0.249 0.000 1.015 199 L CA -0.989 53.973 54.840 0.203 0.000 0.826 199 L CB 1.999 44.187 42.059 0.215 0.000 1.373 199 L HN 0.669 nan 8.230 nan 0.000 0.450 200 H N -1.529 117.611 119.070 0.117 0.000 2.747 200 H HA 0.214 5.095 4.556 0.543 0.000 0.371 200 H C 0.628 176.012 175.328 0.093 0.000 1.161 200 H CA -0.117 55.981 56.048 0.084 0.000 1.167 200 H CB 1.960 31.731 29.762 0.015 0.000 1.732 200 H HN 0.584 nan 8.280 nan 0.000 0.544 201 S N 1.448 116.782 115.700 -0.610 0.000 2.402 201 S HA -0.247 4.550 4.470 0.545 0.000 0.233 201 S C 1.899 176.535 174.600 0.059 0.000 1.030 201 S CA 1.553 59.598 58.200 -0.259 0.000 1.003 201 S CB -0.834 62.184 63.200 -0.302 0.000 0.813 201 S HN 0.655 nan 8.310 nan 0.000 0.477 202 S N 1.573 117.372 115.700 0.164 0.000 2.500 202 S HA 0.132 4.928 4.470 0.545 0.000 0.239 202 S C 1.581 176.355 174.600 0.291 0.000 0.989 202 S CA 0.812 59.245 58.200 0.388 0.000 0.951 202 S CB -0.733 62.824 63.200 0.595 0.000 0.759 202 S HN 0.616 nan 8.310 nan 0.000 0.523 203 L N -0.510 120.875 121.223 0.270 0.000 2.554 203 L HA 0.411 5.078 4.340 0.545 0.000 0.225 203 L C 0.755 177.789 176.870 0.274 0.000 1.104 203 L CA -0.337 54.642 54.840 0.230 0.000 0.866 203 L CB -0.264 41.922 42.059 0.211 0.000 1.047 203 L HN 0.276 nan 8.230 nan 0.000 0.468 204 F N 1.522 121.567 119.950 0.160 0.000 2.572 204 F HA 0.068 4.933 4.527 0.562 0.000 0.370 204 F C 1.141 177.077 175.800 0.227 0.000 1.103 204 F CA 0.478 58.585 58.000 0.178 0.000 1.286 204 F CB 0.333 39.367 39.000 0.058 0.000 1.105 204 F HN -0.079 nan 8.300 nan 0.000 0.583 205 R N 2.762 122.947 120.500 -0.524 0.000 4.770 205 R HA 0.154 4.821 4.340 0.545 0.000 0.106 205 R C -0.711 175.269 176.300 -0.535 0.000 0.672 205 R CA -0.060 55.838 56.100 -0.336 0.000 1.062 205 R CB 0.056 30.325 30.300 -0.050 0.000 1.509 205 R HN 0.596 nan 8.270 nan 0.000 0.407 206 E N 3.424 123.412 120.200 -0.353 0.000 2.165 206 E HA 0.253 4.930 4.350 0.545 0.000 0.266 206 E C -2.003 174.573 176.600 -0.039 0.000 0.889 206 E CA -1.796 54.487 56.400 -0.195 0.000 0.756 206 E CB 2.462 32.119 29.700 -0.071 0.000 1.131 206 E HN 0.023 nan 8.360 nan 0.000 0.411 207 P HA -0.120 nan 4.420 nan 0.000 0.226 207 P C 0.413 177.896 177.300 0.306 0.000 1.153 207 P CA 0.878 64.289 63.100 0.517 0.000 0.777 207 P CB 0.465 32.435 31.700 0.451 0.000 0.794 208 E N -0.059 120.205 120.200 0.107 0.000 2.401 208 E HA -0.104 4.573 4.350 0.545 0.000 0.199 208 E C 1.751 178.319 176.600 -0.054 0.000 1.023 208 E CA 0.329 56.755 56.400 0.044 0.000 0.859 208 E CB -1.006 28.705 29.700 0.017 0.000 0.780 208 E HN 0.190 nan 8.360 nan 0.000 0.523 209 L N -0.713 120.377 121.223 -0.221 0.000 2.376 209 L HA 0.002 4.669 4.340 0.545 0.000 0.219 209 L C 0.738 177.267 176.870 -0.568 0.000 1.133 209 L CA 1.415 55.975 54.840 -0.465 0.000 0.816 209 L CB -0.050 41.574 42.059 -0.725 0.000 0.933 209 L HN 0.016 nan 8.230 nan 0.000 0.449 210 F N -0.986 119.018 119.950 0.091 0.000 2.664 210 F HA 0.282 5.133 4.527 0.541 0.000 0.303 210 F C 0.940 176.780 175.800 0.067 0.000 1.092 210 F CA -0.636 57.412 58.000 0.080 0.000 1.305 210 F CB -0.888 38.166 39.000 0.089 0.000 1.054 210 F HN -0.114 nan 8.300 nan 0.000 0.565 211 V N -0.203 119.800 119.914 0.148 0.000 2.584 211 V HA 0.409 4.856 4.120 0.545 0.000 0.303 211 V C 1.227 177.381 176.094 0.100 0.000 1.035 211 V CA 0.153 62.521 62.300 0.115 0.000 1.172 211 V CB 0.124 31.986 31.823 0.065 0.000 0.896 211 V HN 0.669 nan 8.190 nan 0.000 0.486 212 G N 2.555 111.416 108.800 0.101 0.000 2.220 212 G HA2 -0.260 4.027 3.960 0.545 0.000 0.269 212 G HA3 -0.260 4.027 3.960 0.545 0.000 0.269 212 G C 0.120 175.081 174.900 0.102 0.000 0.977 212 G CA 0.603 45.754 45.100 0.085 0.000 0.634 212 G HN 0.958 nan 8.290 nan 0.000 0.539 213 E N 0.455 120.736 120.200 0.137 0.000 2.349 213 E HA 0.477 5.154 4.350 0.545 0.000 0.265 213 E C -0.180 176.506 176.600 0.143 0.000 1.064 213 E CA -0.054 56.434 56.400 0.147 0.000 0.886 213 E CB 1.292 31.113 29.700 0.201 0.000 1.036 213 E HN 0.096 nan 8.360 nan 0.000 0.413 214 S N 1.508 117.286 115.700 0.131 0.000 2.452 214 S HA 0.297 5.094 4.470 0.545 0.000 0.284 214 S C -0.665 174.014 174.600 0.131 0.000 1.171 214 S CA -0.663 57.621 58.200 0.140 0.000 1.064 214 S CB 0.278 63.560 63.200 0.138 0.000 0.967 214 S HN 0.266 nan 8.310 nan 0.000 0.484 215 V N 5.944 125.928 119.914 0.116 0.000 2.680 215 V HA 0.574 5.021 4.120 0.545 0.000 0.309 215 V C -0.571 175.563 176.094 0.067 0.000 1.052 215 V CA -0.956 61.373 62.300 0.048 0.000 0.908 215 V CB 1.680 33.455 31.823 -0.081 0.000 1.001 215 V HN 0.761 nan 8.190 nan 0.000 0.431 216 L N 5.507 126.735 121.223 0.008 0.000 2.294 216 L HA 0.660 5.327 4.340 0.545 0.000 0.283 216 L C -0.595 176.204 176.870 -0.118 0.000 1.015 216 L CA 0.022 54.850 54.840 -0.019 0.000 0.831 216 L CB 1.553 43.574 42.059 -0.063 0.000 1.217 216 L HN 0.452 nan 8.230 nan 0.000 0.420 217 V N 5.949 125.776 119.914 -0.145 0.000 2.383 217 V HA 0.350 4.797 4.120 0.545 0.000 0.275 217 V C -0.177 175.792 176.094 -0.210 0.000 1.036 217 V CA -0.538 61.635 62.300 -0.212 0.000 0.889 217 V CB 1.587 33.269 31.823 -0.235 0.000 0.985 217 V HN 0.583 nan 8.190 nan 0.000 0.459 218 V N 5.999 125.748 119.914 -0.275 0.000 2.318 218 V HA 0.979 5.426 4.120 0.545 0.000 0.271 218 V C 0.177 176.165 176.094 -0.177 0.000 1.030 218 V CA 0.818 62.952 62.300 -0.276 0.000 0.844 218 V CB 0.322 31.838 31.823 -0.512 0.000 1.015 218 V HN 1.251 nan 8.190 nan 0.000 0.460 219 G N 3.981 112.712 108.800 -0.116 0.000 2.329 219 G HA2 0.413 4.700 3.960 0.545 0.000 0.308 219 G HA3 0.413 4.700 3.960 0.545 0.000 0.308 219 G C 0.058 174.911 174.900 -0.078 0.000 1.587 219 G CA -0.177 44.886 45.100 -0.062 0.000 0.978 219 G HN 1.297 nan 8.290 nan 0.000 0.685 220 G N -0.730 108.037 108.800 -0.056 0.000 3.228 220 G HA2 0.686 4.973 3.960 0.545 0.000 0.245 220 G HA3 0.686 4.973 3.960 0.545 0.000 0.245 220 G C 0.834 175.678 174.900 -0.092 0.000 1.051 220 G CA 1.402 46.454 45.100 -0.080 0.000 0.809 220 G HN 1.654 nan 8.290 nan 0.000 0.531 221 A N 0.738 123.520 122.820 -0.064 0.000 2.292 221 A HA 0.558 5.205 4.320 0.545 0.000 0.265 221 A C 2.181 179.698 177.584 -0.112 0.000 1.133 221 A CA 0.712 52.709 52.037 -0.067 0.000 0.807 221 A CB 0.237 19.249 19.000 0.020 0.000 1.102 221 A HN 0.765 nan 8.150 nan 0.000 0.502 222 S N 0.228 115.850 115.700 -0.130 0.000 2.359 222 S HA -0.251 4.546 4.470 0.545 0.000 0.223 222 S C 1.970 176.530 174.600 -0.066 0.000 1.039 222 S CA 2.359 60.481 58.200 -0.131 0.000 1.042 222 S CB -1.414 61.751 63.200 -0.058 0.000 0.915 222 S HN 1.508 nan 8.310 nan 0.000 0.439 223 S N 3.355 119.043 115.700 -0.021 0.000 2.374 223 S HA -0.102 4.694 4.470 0.545 0.000 0.227 223 S C 2.164 176.680 174.600 -0.140 0.000 1.037 223 S CA 1.292 59.470 58.200 -0.037 0.000 1.024 223 S CB -1.345 61.853 63.200 -0.004 0.000 0.861 223 S HN 0.970 nan 8.310 nan 0.000 0.456 224 A N 3.108 125.842 122.820 -0.143 0.000 1.902 224 A HA -0.103 4.544 4.320 0.545 0.000 0.217 224 A C 2.169 179.613 177.584 -0.234 0.000 1.181 224 A CA 1.527 53.447 52.037 -0.194 0.000 0.623 224 A CB -0.781 18.127 19.000 -0.154 0.000 0.818 224 A HN 0.577 nan 8.150 nan 0.000 0.443 225 N N 0.512 119.089 118.700 -0.206 0.000 2.244 225 N HA -0.120 4.947 4.740 0.545 0.000 0.183 225 N C 0.964 176.297 175.510 -0.295 0.000 1.016 225 N CA 1.414 54.330 53.050 -0.222 0.000 0.866 225 N CB -0.398 37.977 38.487 -0.185 0.000 0.980 225 N HN 0.447 nan 8.380 nan 0.000 0.430 226 D N 1.043 121.254 120.400 -0.316 0.000 2.117 226 D HA -0.100 4.867 4.640 0.545 0.000 0.198 226 D C 2.091 177.899 176.300 -0.820 0.000 0.982 226 D CA 0.382 54.069 54.000 -0.521 0.000 0.828 226 D CB -0.249 40.369 40.800 -0.303 0.000 0.967 226 D HN 0.109 nan 8.370 nan 0.000 0.464 227 L N 0.863 121.733 121.223 -0.588 0.000 2.046 227 L HA -0.144 4.523 4.340 0.545 0.000 0.208 227 L C 2.292 178.848 176.870 -0.524 0.000 1.077 227 L CA 1.249 55.697 54.840 -0.654 0.000 0.747 227 L CB -0.502 41.184 42.059 -0.622 0.000 0.896 227 L HN -0.147 nan 8.230 nan 0.000 0.432 228 V N -0.037 119.629 119.914 -0.413 0.000 2.287 228 V HA -0.341 4.105 4.120 0.545 0.000 0.248 228 V C 2.765 178.691 176.094 -0.279 0.000 1.053 228 V CA 2.259 64.367 62.300 -0.321 0.000 1.027 228 V CB -0.631 31.031 31.823 -0.268 0.000 0.646 228 V HN 0.471 nan 8.190 nan 0.000 0.447 229 R N -0.956 119.359 120.500 -0.309 0.000 2.081 229 R HA -0.143 4.523 4.340 0.545 0.000 0.235 229 R C 2.207 178.456 176.300 -0.085 0.000 1.131 229 R CA 1.855 57.828 56.100 -0.210 0.000 0.960 229 R CB -0.487 29.669 30.300 -0.240 0.000 0.856 229 R HN 0.692 nan 8.270 nan 0.000 0.436 230 H N -0.077 118.901 119.070 -0.153 0.000 2.456 230 H HA -0.046 4.840 4.556 0.550 0.000 0.296 230 H C 1.915 177.210 175.328 -0.055 0.000 1.079 230 H CA 0.703 56.698 56.048 -0.088 0.000 1.322 230 H CB 0.118 29.803 29.762 -0.129 0.000 1.388 230 H HN 0.127 nan 8.280 nan 0.000 0.538 231 L N -0.311 120.886 121.223 -0.043 0.000 2.446 231 L HA -0.040 4.626 4.340 0.545 0.000 0.219 231 L C 2.190 179.060 176.870 -0.001 0.000 1.116 231 L CA 0.337 55.148 54.840 -0.048 0.000 0.844 231 L CB -0.083 41.840 42.059 -0.226 0.000 0.970 231 L HN 0.223 nan 8.230 nan 0.000 0.457 232 T N 0.986 115.522 114.554 -0.031 0.000 2.699 232 T HA -0.097 4.580 4.350 0.545 0.000 0.268 232 T C -0.567 174.238 174.700 0.176 0.000 1.036 232 T CA 1.568 63.667 62.100 -0.001 0.000 1.147 232 T CB -0.885 67.956 68.868 -0.045 0.000 0.862 232 T HN 0.313 nan 8.240 nan 0.000 0.446 233 P HA 0.145 nan 4.420 nan 0.000 0.249 233 P C 1.128 178.499 177.300 0.117 0.000 1.229 233 P CA 0.620 63.794 63.100 0.123 0.000 0.788 233 P CB -0.018 31.736 31.700 0.090 0.000 1.072 234 V N -4.012 115.987 119.914 0.141 0.000 3.137 234 V HA 0.512 4.959 4.120 0.545 0.000 0.236 234 V C 1.181 177.370 176.094 0.158 0.000 1.260 234 V CA 0.269 62.653 62.300 0.141 0.000 1.244 234 V CB -0.990 30.935 31.823 0.170 0.000 1.016 234 V HN 0.009 nan 8.190 nan 0.000 0.477 235 A N 1.632 124.553 122.820 0.169 0.000 2.406 235 A HA 0.347 4.994 4.320 0.545 0.000 0.243 235 A C 0.425 178.121 177.584 0.187 0.000 1.082 235 A CA 0.064 52.198 52.037 0.161 0.000 0.786 235 A CB 0.018 19.068 19.000 0.084 0.000 1.029 235 A HN 0.616 nan 8.150 nan 0.000 0.495 236 K N 0.869 121.362 120.400 0.155 0.000 2.448 236 K HA 0.073 4.720 4.320 0.545 0.000 0.278 236 K C -0.732 175.992 176.600 0.206 0.000 1.009 236 K CA -0.036 56.345 56.287 0.157 0.000 0.995 236 K CB 0.078 32.647 32.500 0.113 0.000 0.917 236 K HN 0.810 nan 8.250 nan 0.000 0.481 237 H N 3.755 122.814 119.070 -0.019 0.000 2.582 237 H HA 0.250 5.133 4.556 0.544 0.000 0.345 237 H C -1.880 173.404 175.328 -0.073 0.000 1.104 237 H CA -1.619 54.391 56.048 -0.064 0.000 1.390 237 H CB 0.800 30.526 29.762 -0.060 0.000 1.461 237 H HN 0.572 nan 8.280 nan 0.000 0.551 238 P HA 0.311 nan 4.420 nan 0.000 0.283 238 P C -0.469 176.535 177.300 -0.494 0.000 1.278 238 P CA -0.586 62.294 63.100 -0.367 0.000 0.834 238 P CB 1.835 33.269 31.700 -0.443 0.000 1.150 239 I N 1.127 121.392 120.570 -0.508 0.000 2.342 239 I HA 0.193 4.690 4.170 0.545 0.000 0.291 239 I C -0.044 175.806 176.117 -0.444 0.000 1.010 239 I CA -0.697 60.380 61.300 -0.372 0.000 1.308 239 I CB 0.303 38.119 38.000 -0.306 0.000 1.400 239 I HN 0.256 nan 8.210 nan 0.000 0.488 240 Y N 4.961 125.173 120.300 -0.147 0.000 2.308 240 Y HA 0.369 5.246 4.550 0.544 0.000 0.329 240 Y C 0.290 176.093 175.900 -0.161 0.000 1.111 240 Y CA -0.337 57.678 58.100 -0.141 0.000 1.179 240 Y CB 0.958 39.344 38.460 -0.123 0.000 1.201 240 Y HN 0.464 nan 8.280 nan 0.000 0.483 241 Q N 2.132 121.917 119.800 -0.024 0.000 2.309 241 Q HA 0.324 4.991 4.340 0.545 0.000 0.270 241 Q C -1.119 174.838 176.000 -0.071 0.000 1.023 241 Q CA -0.568 55.183 55.803 -0.085 0.000 0.758 241 Q CB 1.456 30.118 28.738 -0.127 0.000 1.247 241 Q HN 0.676 nan 8.270 nan 0.000 0.455 242 S N 6.019 121.663 115.700 -0.094 0.000 2.411 242 S HA 0.293 5.090 4.470 0.545 0.000 0.304 242 S C -0.241 174.311 174.600 -0.081 0.000 1.098 242 S CA -0.615 57.530 58.200 -0.092 0.000 1.068 242 S CB -0.033 63.092 63.200 -0.125 0.000 1.032 242 S HN 0.580 nan 8.310 nan 0.000 0.511 243 L N 5.664 126.848 121.223 -0.065 0.000 2.334 243 L HA 0.339 5.006 4.340 0.545 0.000 0.277 243 L C 1.255 178.102 176.870 -0.038 0.000 1.075 243 L CA -0.278 54.529 54.840 -0.054 0.000 0.804 243 L CB 1.061 43.086 42.059 -0.057 0.000 1.174 243 L HN 0.595 nan 8.230 nan 0.000 0.438 244 L N 3.122 124.331 121.223 -0.024 0.000 1.990 244 L HA -0.137 4.530 4.340 0.545 0.000 0.213 244 L C 2.012 178.872 176.870 -0.017 0.000 1.072 244 L CA 2.087 56.921 54.840 -0.010 0.000 0.755 244 L CB -0.872 41.190 42.059 0.005 0.000 0.889 244 L HN 0.861 nan 8.230 nan 0.000 0.432 245 G N -1.930 106.856 108.800 -0.023 0.000 3.448 245 G HA2 0.462 4.748 3.960 0.545 0.000 0.261 245 G HA3 0.462 4.748 3.960 0.545 0.000 0.261 245 G C 0.719 175.601 174.900 -0.030 0.000 1.173 245 G CA 0.329 45.414 45.100 -0.024 0.000 0.835 245 G HN 0.677 nan 8.290 nan 0.000 0.534 246 G N -1.338 107.441 108.800 -0.035 0.000 2.782 246 G HA2 0.416 4.702 3.960 0.545 0.000 0.228 246 G HA3 0.416 4.702 3.960 0.545 0.000 0.228 246 G C 0.207 175.080 174.900 -0.045 0.000 1.372 246 G CA -0.378 44.698 45.100 -0.039 0.000 0.862 246 G HN 1.377 nan 8.290 nan 0.000 0.547 247 G N -2.180 106.591 108.800 -0.047 0.000 2.708 247 G HA2 0.625 4.911 3.960 0.545 0.000 0.289 247 G HA3 0.625 4.911 3.960 0.545 0.000 0.289 247 G C -0.243 174.627 174.900 -0.050 0.000 1.416 247 G CA 0.541 45.609 45.100 -0.054 0.000 0.829 247 G HN 0.559 nan 8.290 nan 0.000 0.480 248 D N -0.295 120.073 120.400 -0.053 0.000 2.349 248 D HA 0.129 5.096 4.640 0.545 0.000 0.214 248 D C 0.552 176.820 176.300 -0.054 0.000 1.063 248 D CA 0.428 54.399 54.000 -0.048 0.000 0.847 248 D CB 0.909 41.682 40.800 -0.045 0.000 0.933 248 D HN 0.199 nan 8.370 nan 0.000 0.513 249 I N 2.211 122.742 120.570 -0.065 0.000 2.330 249 I HA 0.140 4.636 4.170 0.545 0.000 0.289 249 I C -0.339 175.729 176.117 -0.081 0.000 1.001 249 I CA -0.413 60.842 61.300 -0.074 0.000 1.193 249 I CB 0.998 38.945 38.000 -0.087 0.000 1.345 249 I HN -0.325 nan 8.210 nan 0.000 0.461 250 Q N 7.513 127.268 119.800 -0.075 0.000 2.786 250 Q HA 0.383 5.050 4.340 0.545 0.000 0.240 250 Q C -1.388 174.567 176.000 -0.076 0.000 0.928 250 Q CA -0.586 55.170 55.803 -0.079 0.000 0.721 250 Q CB 1.567 30.271 28.738 -0.056 0.000 1.318 250 Q HN 0.789 nan 8.270 nan 0.000 0.474 251 N N -0.245 118.398 118.700 -0.096 0.000 3.343 251 N HA 0.197 5.263 4.740 0.545 0.000 0.330 251 N C 0.532 175.988 175.510 -0.091 0.000 1.560 251 N CA -0.566 52.438 53.050 -0.077 0.000 0.752 251 N CB 1.155 39.602 38.487 -0.067 0.000 1.863 251 N HN 0.194 nan 8.380 nan 0.000 0.636 252 E N 0.416 120.584 120.200 -0.055 0.000 2.110 252 E HA -0.131 4.546 4.350 0.545 0.000 0.193 252 E C 1.280 177.854 176.600 -0.043 0.000 0.988 252 E CA 1.890 58.275 56.400 -0.026 0.000 0.804 252 E CB -0.033 29.680 29.700 0.023 0.000 0.745 252 E HN 0.637 nan 8.360 nan 0.000 0.458 253 S N -0.424 115.215 115.700 -0.102 0.000 2.492 253 S HA 0.123 4.920 4.470 0.545 0.000 0.218 253 S C 0.655 174.994 174.600 -0.435 0.000 1.016 253 S CA -0.400 57.584 58.200 -0.360 0.000 0.916 253 S CB 0.379 63.424 63.200 -0.258 0.000 0.791 253 S HN 0.134 nan 8.310 nan 0.000 0.513 254 L N 2.062 123.106 121.223 -0.299 0.000 2.482 254 L HA 0.547 5.214 4.340 0.545 0.000 0.269 254 L C -1.701 175.009 176.870 -0.268 0.000 0.967 254 L CA -0.270 54.389 54.840 -0.301 0.000 0.851 254 L CB 2.088 44.009 42.059 -0.230 0.000 1.242 254 L HN -0.041 nan 8.230 nan 0.000 0.404 255 Q N 4.691 124.281 119.800 -0.349 0.000 2.506 255 Q HA 0.364 5.031 4.340 0.545 0.000 0.242 255 Q C -0.985 174.940 176.000 -0.125 0.000 1.060 255 Q CA -0.188 55.465 55.803 -0.250 0.000 0.826 255 Q CB 1.521 30.046 28.738 -0.355 0.000 1.169 255 Q HN 0.670 nan 8.270 nan 0.000 0.521 256 Q N 1.184 120.927 119.800 -0.096 0.000 2.332 256 Q HA 0.378 5.045 4.340 0.545 0.000 0.263 256 Q C 0.312 176.294 176.000 -0.031 0.000 0.979 256 Q CA -0.167 55.596 55.803 -0.066 0.000 0.885 256 Q CB 1.165 29.857 28.738 -0.077 0.000 1.218 256 Q HN 0.433 nan 8.270 nan 0.000 0.405 257 V N -0.490 119.411 119.914 -0.022 0.000 3.141 257 V HA 0.706 5.153 4.120 0.545 0.000 0.312 257 V C -2.677 173.391 176.094 -0.043 0.000 1.157 257 V CA -2.634 59.652 62.300 -0.023 0.000 1.041 257 V CB 1.821 33.639 31.823 -0.009 0.000 1.071 257 V HN 0.627 nan 8.190 nan 0.000 0.441 258 P HA 0.201 nan 4.420 nan 0.000 0.277 258 P C -0.290 176.976 177.300 -0.057 0.000 1.276 258 P CA -0.208 62.865 63.100 -0.046 0.000 0.788 258 P CB 0.385 32.062 31.700 -0.039 0.000 1.114 259 E N -0.024 120.150 120.200 -0.044 0.000 2.442 259 E HA 0.084 4.761 4.350 0.545 0.000 0.260 259 E C -0.175 176.386 176.600 -0.064 0.000 1.148 259 E CA -0.246 56.129 56.400 -0.042 0.000 0.976 259 E CB -0.013 29.679 29.700 -0.012 0.000 0.967 259 E HN 0.289 nan 8.360 nan 0.000 0.454 260 I N 1.895 122.421 120.570 -0.073 0.000 2.395 260 I HA -0.002 4.495 4.170 0.545 0.000 0.289 260 I C 0.979 177.053 176.117 -0.072 0.000 1.023 260 I CA -0.171 61.052 61.300 -0.129 0.000 1.350 260 I CB 1.351 39.231 38.000 -0.200 0.000 1.409 260 I HN 0.635 nan 8.210 nan 0.000 0.507 261 T N 4.824 119.330 114.554 -0.081 0.000 2.988 261 T HA 0.155 4.832 4.350 0.545 0.000 0.240 261 T C 0.429 175.097 174.700 -0.054 0.000 1.014 261 T CA 0.746 62.821 62.100 -0.042 0.000 1.155 261 T CB 0.273 69.130 68.868 -0.018 0.000 0.872 261 T HN 0.490 nan 8.240 nan 0.000 0.440 262 K N -0.359 119.981 120.400 -0.099 0.000 2.555 262 K HA 0.505 5.152 4.320 0.545 0.000 0.279 262 K C -1.971 174.526 176.600 -0.171 0.000 0.986 262 K CA -0.700 55.538 56.287 -0.080 0.000 0.880 262 K CB 1.911 34.317 32.500 -0.157 0.000 1.474 262 K HN -0.044 nan 8.250 nan 0.000 0.433 263 F N 1.089 121.007 119.950 -0.054 0.000 2.449 263 F HA 0.182 5.036 4.527 0.545 0.000 0.342 263 F C -0.011 175.794 175.800 0.008 0.000 1.127 263 F CA -0.562 57.367 58.000 -0.118 0.000 0.975 263 F CB 1.393 40.244 39.000 -0.250 0.000 1.146 263 F HN 0.317 nan 8.300 nan 0.000 0.444 264 D N 6.280 126.816 120.400 0.227 0.000 2.411 264 D HA 0.206 5.173 4.640 0.545 0.000 0.225 264 D C -1.858 174.621 176.300 0.298 0.000 1.156 264 D CA -2.046 52.090 54.000 0.227 0.000 0.874 264 D CB 1.579 42.536 40.800 0.263 0.000 1.034 264 D HN 0.189 nan 8.370 nan 0.000 0.502 265 P HA -0.177 nan 4.420 nan 0.000 0.215 265 P C 1.510 178.909 177.300 0.165 0.000 1.157 265 P CA 1.835 65.083 63.100 0.246 0.000 0.874 265 P CB 0.044 31.835 31.700 0.153 0.000 0.790 266 T N -3.524 111.104 114.554 0.123 0.000 2.746 266 T HA -0.144 4.533 4.350 0.545 0.000 0.267 266 T C 1.634 176.389 174.700 0.092 0.000 1.039 266 T CA 2.178 64.330 62.100 0.087 0.000 1.142 266 T CB -1.729 67.179 68.868 0.066 0.000 0.866 266 T HN 0.226 nan 8.240 nan 0.000 0.444 267 T N -1.500 113.126 114.554 0.121 0.000 3.054 267 T HA 0.317 4.994 4.350 0.545 0.000 0.255 267 T C 0.663 175.445 174.700 0.136 0.000 1.035 267 T CA -0.571 61.593 62.100 0.106 0.000 0.941 267 T CB -0.379 68.547 68.868 0.098 0.000 1.026 267 T HN 0.443 nan 8.240 nan 0.000 0.533 268 R N 1.353 121.983 120.500 0.217 0.000 3.322 268 R HA -0.137 4.529 4.340 0.545 0.000 0.253 268 R C -0.896 175.582 176.300 0.296 0.000 0.987 268 R CA 0.700 57.022 56.100 0.369 0.000 0.666 268 R CB -2.030 28.404 30.300 0.225 0.000 1.072 268 R HN 0.693 nan 8.270 nan 0.000 0.447 269 E N 0.307 120.619 120.200 0.187 0.000 2.212 269 E HA 0.510 5.187 4.350 0.545 0.000 0.270 269 E C 0.070 176.621 176.600 -0.081 0.000 0.956 269 E CA -0.827 55.578 56.400 0.009 0.000 0.825 269 E CB 1.464 31.127 29.700 -0.061 0.000 1.167 269 E HN 0.153 nan 8.360 nan 0.000 0.400 270 I N 2.988 123.393 120.570 -0.274 0.000 2.382 270 I HA 0.219 4.716 4.170 0.545 0.000 0.285 270 I C -1.020 174.874 176.117 -0.371 0.000 1.007 270 I CA -0.739 60.302 61.300 -0.431 0.000 1.142 270 I CB 0.462 38.141 38.000 -0.536 0.000 1.289 270 I HN 0.389 nan 8.210 nan 0.000 0.453 271 Y N 6.513 126.604 120.300 -0.349 0.000 2.316 271 Y HA 0.452 5.328 4.550 0.544 0.000 0.331 271 Y C 0.115 175.876 175.900 -0.231 0.000 1.083 271 Y CA -0.260 57.700 58.100 -0.234 0.000 1.206 271 Y CB 0.836 39.195 38.460 -0.169 0.000 1.195 271 Y HN 0.349 nan 8.280 nan 0.000 0.497 272 L N 3.448 124.625 121.223 -0.077 0.000 2.325 272 L HA 0.431 5.098 4.340 0.545 0.000 0.278 272 L C 0.014 176.864 176.870 -0.033 0.000 1.023 272 L CA -1.306 53.485 54.840 -0.082 0.000 0.811 272 L CB 1.525 43.516 42.059 -0.114 0.000 1.249 272 L HN 0.482 nan 8.230 nan 0.000 0.431 273 K N 1.637 122.018 120.400 -0.031 0.000 2.430 273 K HA 0.222 4.869 4.320 0.545 0.000 0.280 273 K C 0.770 177.359 176.600 -0.018 0.000 1.063 273 K CA 1.126 57.403 56.287 -0.016 0.000 1.071 273 K CB -0.004 32.486 32.500 -0.017 0.000 0.899 273 K HN 0.870 nan 8.250 nan 0.000 0.473 274 G N 2.359 111.153 108.800 -0.009 0.000 2.227 274 G HA2 -0.096 4.190 3.960 0.545 0.000 0.168 274 G HA3 -0.096 4.190 3.960 0.545 0.000 0.168 274 G C 0.692 175.585 174.900 -0.011 0.000 1.006 274 G CA -0.150 44.942 45.100 -0.013 0.000 0.684 274 G HN 1.265 nan 8.290 nan 0.000 0.489 275 G N -0.188 108.612 108.800 0.000 0.000 2.268 275 G HA2 -0.129 4.158 3.960 0.545 0.000 0.240 275 G HA3 -0.129 4.158 3.960 0.545 0.000 0.240 275 G C 0.521 175.394 174.900 -0.045 0.000 1.010 275 G CA 0.963 46.065 45.100 0.004 0.000 0.618 275 G HN 1.669 nan 8.290 nan 0.000 0.516 276 K N 1.172 121.533 120.400 -0.065 0.000 2.472 276 K HA 0.466 5.113 4.320 0.545 0.000 0.280 276 K C -0.031 176.456 176.600 -0.189 0.000 1.028 276 K CA 0.506 56.729 56.287 -0.107 0.000 1.045 276 K CB 0.877 33.327 32.500 -0.083 0.000 0.902 276 K HN 0.860 nan 8.250 nan 0.000 0.478 277 V N 6.902 126.662 119.914 -0.256 0.000 2.540 277 V HA 0.508 4.955 4.120 0.545 0.000 0.302 277 V C -1.016 174.870 176.094 -0.347 0.000 1.035 277 V CA -0.910 61.141 62.300 -0.415 0.000 0.873 277 V CB 1.192 32.644 31.823 -0.619 0.000 0.992 277 V HN 0.754 nan 8.190 nan 0.000 0.428 278 L N 6.112 127.107 121.223 -0.381 0.000 2.334 278 L HA 0.861 5.528 4.340 0.545 0.000 0.272 278 L C -0.057 176.640 176.870 -0.289 0.000 1.020 278 L CA -0.269 54.346 54.840 -0.374 0.000 0.812 278 L CB 2.152 43.923 42.059 -0.480 0.000 1.264 278 L HN 0.861 nan 8.230 nan 0.000 0.439 279 S N 0.075 115.642 115.700 -0.222 0.000 2.570 279 S HA 0.484 5.281 4.470 0.545 0.000 0.270 279 S C -0.638 173.919 174.600 -0.073 0.000 1.149 279 S CA -0.915 57.216 58.200 -0.114 0.000 0.837 279 S CB 1.834 64.978 63.200 -0.092 0.000 1.124 279 S HN 0.687 nan 8.310 nan 0.000 0.465 280 N N 0.159 118.855 118.700 -0.007 0.000 2.780 280 N HA -0.099 4.968 4.740 0.545 0.000 0.247 280 N C -1.125 174.400 175.510 0.024 0.000 1.076 280 N CA 0.548 53.608 53.050 0.017 0.000 0.688 280 N CB -1.136 37.357 38.487 0.009 0.000 0.957 280 N HN 0.696 nan 8.380 nan 0.000 0.551 281 I N 1.003 121.602 120.570 0.048 0.000 2.307 281 I HA 0.134 4.631 4.170 0.545 0.000 0.289 281 I C 1.466 177.656 176.117 0.121 0.000 1.021 281 I CA -0.328 61.011 61.300 0.065 0.000 1.224 281 I CB 1.191 39.220 38.000 0.049 0.000 1.376 281 I HN 0.005 nan 8.210 nan 0.000 0.470 282 D N 5.565 126.032 120.400 0.111 0.000 2.123 282 D HA -0.028 4.938 4.640 0.545 0.000 0.200 282 D C 0.602 176.990 176.300 0.147 0.000 0.976 282 D CA 1.237 55.307 54.000 0.117 0.000 0.831 282 D CB 0.553 41.425 40.800 0.118 0.000 0.974 282 D HN 0.399 nan 8.370 nan 0.000 0.469 283 R N 0.442 121.038 120.500 0.161 0.000 2.575 283 R HA 0.483 5.149 4.340 0.545 0.000 0.293 283 R C -0.989 175.385 176.300 0.122 0.000 0.983 283 R CA -0.626 55.579 56.100 0.174 0.000 0.887 283 R CB 2.628 33.074 30.300 0.244 0.000 1.184 283 R HN -0.193 nan 8.270 nan 0.000 0.445 284 V N 5.305 125.311 119.914 0.154 0.000 2.334 284 V HA 0.444 4.890 4.120 0.545 0.000 0.281 284 V C 0.147 176.276 176.094 0.058 0.000 1.016 284 V CA -0.554 61.807 62.300 0.101 0.000 0.832 284 V CB 1.470 33.433 31.823 0.233 0.000 0.999 284 V HN 0.565 nan 8.190 nan 0.000 0.439 285 I N 5.533 126.061 120.570 -0.070 0.000 2.371 285 I HA 0.338 4.835 4.170 0.545 0.000 0.282 285 I C -0.697 175.338 176.117 -0.136 0.000 1.031 285 I CA -0.611 60.645 61.300 -0.074 0.000 1.180 285 I CB 0.791 38.676 38.000 -0.192 0.000 1.336 285 I HN 0.473 nan 8.210 nan 0.000 0.467 286 Y N 4.868 125.147 120.300 -0.036 0.000 2.650 286 Y HA 0.015 4.891 4.550 0.543 0.000 0.342 286 Y C 0.809 176.618 175.900 -0.152 0.000 1.110 286 Y CA 0.235 58.316 58.100 -0.033 0.000 1.438 286 Y CB 0.507 39.002 38.460 0.058 0.000 1.181 286 Y HN 0.593 nan 8.280 nan 0.000 0.526 287 C N 2.485 121.741 119.300 -0.074 0.000 2.429 287 C HA 0.090 4.877 4.460 0.545 0.000 0.310 287 C C 1.462 176.450 174.990 -0.003 0.000 1.446 287 C CA -0.212 58.725 59.018 -0.135 0.000 1.747 287 C CB -1.774 25.869 27.740 -0.161 0.000 2.865 287 C HN 0.922 nan 8.230 nan 0.000 0.554 288 T N -1.845 112.786 114.554 0.128 0.000 3.235 288 T HA 0.451 5.127 4.350 0.545 0.000 0.251 288 T C 1.152 176.041 174.700 0.314 0.000 1.060 288 T CA 0.656 62.905 62.100 0.247 0.000 0.949 288 T CB 0.027 69.083 68.868 0.313 0.000 1.020 288 T HN 0.956 nan 8.240 nan 0.000 0.564 289 G N 1.068 109.980 108.800 0.187 0.000 2.598 289 G HA2 -0.121 4.166 3.960 0.545 0.000 0.244 289 G HA3 -0.121 4.166 3.960 0.545 0.000 0.244 289 G C -0.837 174.106 174.900 0.071 0.000 1.302 289 G CA -0.286 44.945 45.100 0.219 0.000 0.903 289 G HN 0.485 nan 8.290 nan 0.000 0.575 290 Y N -1.476 119.043 120.300 0.366 0.000 2.693 290 Y HA 0.797 5.673 4.550 0.544 0.000 0.331 290 Y C 0.697 176.710 175.900 0.187 0.000 1.092 290 Y CA -1.059 57.220 58.100 0.298 0.000 1.131 290 Y CB 1.348 40.003 38.460 0.326 0.000 1.318 290 Y HN 0.573 nan 8.280 nan 0.000 0.510 291 L N 0.734 122.139 121.223 0.304 0.000 2.346 291 L HA 0.448 5.115 4.340 0.545 0.000 0.274 291 L C -1.187 175.768 176.870 0.141 0.000 1.007 291 L CA -1.029 53.925 54.840 0.190 0.000 0.818 291 L CB 1.309 43.465 42.059 0.162 0.000 1.284 291 L HN 0.524 nan 8.230 nan 0.000 0.424 292 Y N 0.994 121.341 120.300 0.079 0.000 2.397 292 Y HA 0.247 5.126 4.550 0.548 0.000 0.335 292 Y C 0.689 176.614 175.900 0.041 0.000 1.213 292 Y CA 0.623 58.753 58.100 0.050 0.000 1.391 292 Y CB 1.368 39.822 38.460 -0.010 0.000 1.293 292 Y HN 0.465 nan 8.280 nan 0.000 0.557 293 S N 1.338 117.146 115.700 0.180 0.000 2.548 293 S HA 0.643 5.440 4.470 0.545 0.000 0.276 293 S C -1.723 172.942 174.600 0.107 0.000 1.129 293 S CA -0.714 57.547 58.200 0.102 0.000 0.931 293 S CB 0.920 64.147 63.200 0.045 0.000 1.068 293 S HN 0.344 nan 8.310 nan 0.000 0.480 294 V N 6.742 126.703 119.914 0.079 0.000 2.320 294 V HA 0.392 4.838 4.120 0.545 0.000 0.257 294 V C -2.060 173.993 176.094 -0.069 0.000 0.996 294 V CA -1.269 61.114 62.300 0.138 0.000 0.928 294 V CB 1.137 33.113 31.823 0.255 0.000 1.169 294 V HN 0.785 nan 8.190 nan 0.000 0.475 295 P HA 0.152 nan 4.420 nan 0.000 0.238 295 P C -0.656 176.178 177.300 -0.777 0.000 1.714 295 P CA 0.233 63.026 63.100 -0.513 0.000 0.908 295 P CB -0.602 30.812 31.700 -0.477 0.000 1.893 296 F N 0.224 120.180 119.950 0.009 0.000 2.500 296 F HA 0.364 5.217 4.527 0.543 0.000 0.349 296 F C -1.485 174.326 175.800 0.018 0.000 1.127 296 F CA -2.670 55.331 58.000 0.000 0.000 0.998 296 F CB 1.656 40.640 39.000 -0.028 0.000 1.237 296 F HN -0.157 nan 8.300 nan 0.000 0.439 297 P HA -0.246 nan 4.420 nan 0.000 0.219 297 P C 1.480 178.847 177.300 0.112 0.000 1.158 297 P CA 1.895 65.052 63.100 0.096 0.000 0.895 297 P CB 0.222 31.967 31.700 0.076 0.000 0.792 298 S N -1.650 114.131 115.700 0.136 0.000 2.474 298 S HA -0.024 4.773 4.470 0.545 0.000 0.235 298 S C 1.676 176.363 174.600 0.145 0.000 0.997 298 S CA 0.859 59.137 58.200 0.130 0.000 0.949 298 S CB -0.656 62.626 63.200 0.137 0.000 0.766 298 S HN 0.130 nan 8.310 nan 0.000 0.517 299 L N -0.080 121.241 121.223 0.163 0.000 2.425 299 L HA 0.266 4.933 4.340 0.545 0.000 0.215 299 L C 2.462 179.408 176.870 0.126 0.000 1.065 299 L CA 0.616 55.544 54.840 0.146 0.000 0.842 299 L CB -0.402 41.753 42.059 0.160 0.000 1.033 299 L HN 0.254 nan 8.230 nan 0.000 0.474 300 A N 1.227 124.119 122.820 0.120 0.000 2.067 300 A HA -0.143 4.504 4.320 0.545 0.000 0.217 300 A C 2.232 179.855 177.584 0.066 0.000 1.156 300 A CA 1.157 53.242 52.037 0.080 0.000 0.683 300 A CB -0.270 18.762 19.000 0.053 0.000 0.808 300 A HN 0.472 nan 8.150 nan 0.000 0.455 301 K N -0.143 120.301 120.400 0.074 0.000 2.296 301 K HA 0.131 4.778 4.320 0.545 0.000 0.200 301 K C 0.118 176.760 176.600 0.070 0.000 1.048 301 K CA 0.100 56.425 56.287 0.064 0.000 0.966 301 K CB -0.516 32.023 32.500 0.063 0.000 0.754 301 K HN 0.366 nan 8.250 nan 0.000 0.466 302 L N 2.514 123.791 121.223 0.090 0.000 2.534 302 L HA 0.029 4.695 4.340 0.545 0.000 0.271 302 L C 0.784 177.707 176.870 0.088 0.000 1.178 302 L CA 0.351 55.254 54.840 0.106 0.000 0.907 302 L CB 0.370 42.519 42.059 0.149 0.000 1.164 302 L HN 0.275 nan 8.230 nan 0.000 0.482 303 K N 0.835 121.281 120.400 0.076 0.000 2.481 303 K HA 0.081 4.728 4.320 0.545 0.000 0.210 303 K C 0.631 177.263 176.600 0.054 0.000 1.161 303 K CA -0.085 56.234 56.287 0.054 0.000 1.023 303 K CB 0.961 33.483 32.500 0.037 0.000 0.971 303 K HN 0.697 nan 8.250 nan 0.000 0.577 304 S N 1.531 117.274 115.700 0.071 0.000 2.572 304 S HA 0.114 4.910 4.470 0.545 0.000 0.279 304 S C -1.964 172.685 174.600 0.082 0.000 1.341 304 S CA -0.943 57.297 58.200 0.068 0.000 1.043 304 S CB 1.007 64.251 63.200 0.073 0.000 0.887 304 S HN -0.189 nan 8.310 nan 0.000 0.516 305 P HA -0.163 nan 4.420 nan 0.000 0.217 305 P C 1.301 178.696 177.300 0.158 0.000 1.148 305 P CA 1.363 64.516 63.100 0.088 0.000 0.828 305 P CB -0.002 31.741 31.700 0.070 0.000 0.783 306 E N -1.214 119.062 120.200 0.128 0.000 2.474 306 E HA -0.004 4.673 4.350 0.545 0.000 0.194 306 E C 1.046 177.722 176.600 0.127 0.000 1.041 306 E CA 1.244 57.717 56.400 0.121 0.000 0.874 306 E CB -0.914 28.831 29.700 0.074 0.000 0.914 306 E HN 0.320 nan 8.360 nan 0.000 0.498 307 T N -1.634 113.026 114.554 0.178 0.000 3.016 307 T HA 0.122 4.798 4.350 0.545 0.000 0.271 307 T C 0.689 175.602 174.700 0.353 0.000 0.968 307 T CA -0.481 61.782 62.100 0.272 0.000 0.891 307 T CB -0.043 68.967 68.868 0.236 0.000 1.149 307 T HN 0.176 nan 8.240 nan 0.000 0.524 308 K N 1.197 121.748 120.400 0.250 0.000 2.355 308 K HA 0.307 4.954 4.320 0.545 0.000 0.270 308 K C 0.235 176.967 176.600 0.220 0.000 1.003 308 K CA -0.714 55.688 56.287 0.191 0.000 0.957 308 K CB 0.826 33.382 32.500 0.093 0.000 0.939 308 K HN -0.104 nan 8.250 nan 0.000 0.482 309 L N 1.177 122.472 121.223 0.121 0.000 2.519 309 L HA 0.319 4.985 4.340 0.545 0.000 0.194 309 L C 0.580 177.413 176.870 -0.062 0.000 1.072 309 L CA 0.436 55.304 54.840 0.047 0.000 0.845 309 L CB -0.248 41.834 42.059 0.037 0.000 1.138 309 L HN 0.754 nan 8.230 nan 0.000 0.487 310 I N 0.659 121.207 120.570 -0.038 0.000 2.569 310 I HA 0.221 4.718 4.170 0.545 0.000 0.296 310 I C 0.263 176.336 176.117 -0.074 0.000 1.028 310 I CA -0.204 61.045 61.300 -0.084 0.000 1.082 310 I CB 2.078 40.067 38.000 -0.018 0.000 1.264 310 I HN 0.232 nan 8.210 nan 0.000 0.429 311 D N 3.339 123.671 120.400 -0.113 0.000 3.106 311 D HA -0.003 4.964 4.640 0.545 0.000 0.216 311 D C 0.408 176.682 176.300 -0.045 0.000 1.540 311 D CA 0.181 54.135 54.000 -0.076 0.000 1.389 311 D CB 0.252 40.990 40.800 -0.103 0.000 1.080 311 D HN 0.479 nan 8.370 nan 0.000 0.270 312 D N -0.204 120.166 120.400 -0.051 0.000 2.398 312 D HA 0.187 5.154 4.640 0.545 0.000 0.210 312 D C 1.505 177.804 176.300 -0.002 0.000 1.094 312 D CA 0.565 54.557 54.000 -0.013 0.000 0.839 312 D CB 0.442 41.240 40.800 -0.004 0.000 0.963 312 D HN 0.570 nan 8.370 nan 0.000 0.506 313 G N 0.859 109.651 108.800 -0.014 0.000 2.143 313 G HA2 -0.360 3.926 3.960 0.545 0.000 0.248 313 G HA3 -0.360 3.926 3.960 0.545 0.000 0.248 313 G C 1.082 176.052 174.900 0.118 0.000 0.991 313 G CA 0.863 45.997 45.100 0.057 0.000 0.689 313 G HN 0.609 nan 8.290 nan 0.000 0.522 314 S N -0.124 115.608 115.700 0.053 0.000 2.461 314 S HA 0.322 5.119 4.470 0.545 0.000 0.228 314 S C 0.859 175.539 174.600 0.132 0.000 1.005 314 S CA 1.384 59.658 58.200 0.123 0.000 0.942 314 S CB -0.151 63.127 63.200 0.130 0.000 0.776 314 S HN 1.875 nan 8.310 nan 0.000 0.514 315 H N -2.023 116.894 119.070 -0.255 0.000 2.868 315 H HA 0.462 5.344 4.556 0.544 0.000 0.278 315 H C -2.179 172.892 175.328 -0.429 0.000 1.454 315 H CA -0.873 54.776 56.048 -0.664 0.000 1.145 315 H CB 0.716 30.027 29.762 -0.752 0.000 1.808 315 H HN -0.019 nan 8.280 nan 0.000 0.500 316 V N 2.033 121.719 119.914 -0.380 0.000 2.370 316 V HA 0.211 4.658 4.120 0.545 0.000 0.283 316 V C 0.203 176.072 176.094 -0.375 0.000 1.023 316 V CA -0.388 61.673 62.300 -0.397 0.000 0.857 316 V CB 0.578 32.143 31.823 -0.431 0.000 0.985 316 V HN 0.761 nan 8.190 nan 0.000 0.443 317 H N 4.733 123.514 119.070 -0.481 0.000 2.544 317 H HA 0.346 5.229 4.556 0.544 0.000 0.365 317 H C 0.983 176.334 175.328 0.038 0.000 1.268 317 H CA 0.377 56.290 56.048 -0.225 0.000 1.400 317 H CB 0.560 30.244 29.762 -0.129 0.000 1.538 317 H HN 0.713 nan 8.280 nan 0.000 0.597 318 N N 0.159 118.729 118.700 -0.216 0.000 2.727 318 N HA -0.166 4.901 4.740 0.545 0.000 0.249 318 N C -1.170 174.478 175.510 0.230 0.000 1.048 318 N CA 1.076 54.163 53.050 0.061 0.000 0.714 318 N CB -1.504 37.102 38.487 0.197 0.000 0.959 318 N HN 0.343 nan 8.380 nan 0.000 0.544 319 V N -1.476 118.589 119.914 0.252 0.000 2.325 319 V HA 0.358 4.805 4.120 0.545 0.000 0.280 319 V C 0.156 176.422 176.094 0.287 0.000 1.016 319 V CA -1.239 61.238 62.300 0.295 0.000 0.818 319 V CB 1.146 33.075 31.823 0.177 0.000 1.019 319 V HN 0.185 nan 8.190 nan 0.000 0.434 320 Y N 5.956 126.335 120.300 0.132 0.000 2.729 320 Y HA 0.182 5.059 4.550 0.545 0.000 0.331 320 Y C 1.210 176.897 175.900 -0.354 0.000 1.208 320 Y CA 0.534 58.529 58.100 -0.175 0.000 1.521 320 Y CB 0.253 38.702 38.460 -0.019 0.000 1.233 320 Y HN 0.945 nan 8.280 nan 0.000 0.539 321 Q N 5.520 124.242 119.800 -1.797 0.000 2.481 321 Q HA -0.321 4.345 4.340 0.545 0.000 0.258 321 Q C 0.248 176.133 176.000 -0.192 0.000 0.961 321 Q CA 1.444 56.613 55.803 -1.057 0.000 1.121 321 Q CB -2.087 26.276 28.738 -0.626 0.000 1.503 321 Q HN 1.153 nan 8.270 nan 0.000 0.544 322 H N -3.568 115.547 119.070 0.075 0.000 3.211 322 H HA -0.226 4.657 4.556 0.545 0.000 0.240 322 H C 1.093 176.495 175.328 0.124 0.000 1.148 322 H CA 1.584 57.777 56.048 0.241 0.000 1.160 322 H CB -1.516 28.381 29.762 0.225 0.000 1.232 322 H HN 0.489 nan 8.280 nan 0.000 0.321 323 I N -1.195 119.459 120.570 0.140 0.000 3.674 323 I HA 0.076 4.573 4.170 0.545 0.000 0.248 323 I C 0.455 176.559 176.117 -0.023 0.000 1.134 323 I CA 0.105 61.387 61.300 -0.030 0.000 1.519 323 I CB 0.172 37.988 38.000 -0.306 0.000 1.598 323 I HN -0.151 nan 8.210 nan 0.000 0.442 324 F N 1.370 121.443 119.950 0.205 0.000 2.438 324 F HA 0.179 5.034 4.527 0.546 0.000 0.356 324 F C 0.000 176.019 175.800 0.364 0.000 1.099 324 F CA -0.525 57.645 58.000 0.284 0.000 1.185 324 F CB -0.135 39.016 39.000 0.252 0.000 1.115 324 F HN 0.004 nan 8.300 nan 0.000 0.526 325 Y N 4.917 125.483 120.300 0.442 0.000 2.650 325 Y HA 0.093 4.970 4.550 0.545 0.000 0.342 325 Y C 1.140 177.234 175.900 0.325 0.000 1.110 325 Y CA -0.726 57.591 58.100 0.363 0.000 1.438 325 Y CB 0.023 38.715 38.460 0.387 0.000 1.181 325 Y HN 0.646 nan 8.280 nan 0.000 0.526 326 I N 7.654 128.238 120.570 0.023 0.000 2.145 326 I HA -0.290 4.207 4.170 0.545 0.000 0.244 326 I C -0.566 175.439 176.117 -0.186 0.000 1.075 326 I CA 1.320 62.590 61.300 -0.050 0.000 1.332 326 I CB -1.404 36.589 38.000 -0.012 0.000 1.033 326 I HN 0.523 nan 8.210 nan 0.000 0.410 327 P HA -0.131 nan 4.420 nan 0.000 0.218 327 P C 0.171 177.416 177.300 -0.092 0.000 1.148 327 P CA 1.516 64.425 63.100 -0.319 0.000 0.822 327 P CB 0.058 31.474 31.700 -0.474 0.000 0.784 328 D N -2.247 118.169 120.400 0.027 0.000 2.337 328 D HA 0.098 5.065 4.640 0.545 0.000 0.238 328 D C -2.226 174.358 176.300 0.474 0.000 1.331 328 D CA -2.015 52.171 54.000 0.310 0.000 0.967 328 D CB 0.839 41.927 40.800 0.480 0.000 1.382 328 D HN -0.044 nan 8.370 nan 0.000 0.549 329 P HA -0.083 nan 4.420 nan 0.000 0.236 329 P C 1.045 178.765 177.300 0.701 0.000 1.172 329 P CA 0.688 64.117 63.100 0.549 0.000 0.759 329 P CB -0.245 31.689 31.700 0.390 0.000 0.843 330 T N -3.424 111.444 114.554 0.523 0.000 3.160 330 T HA 0.081 4.758 4.350 0.545 0.000 0.257 330 T C 0.550 175.430 174.700 0.300 0.000 1.147 330 T CA -0.104 62.193 62.100 0.327 0.000 1.064 330 T CB -0.497 68.551 68.868 0.300 0.000 0.949 330 T HN -0.043 nan 8.240 nan 0.000 0.526 331 L N 1.570 123.047 121.223 0.424 0.000 2.319 331 L HA 0.819 5.486 4.340 0.545 0.000 0.281 331 L C -0.596 176.427 176.870 0.255 0.000 1.005 331 L CA -1.023 53.842 54.840 0.042 0.000 0.828 331 L CB 1.099 43.092 42.059 -0.108 0.000 1.227 331 L HN 0.242 nan 8.230 nan 0.000 0.415 332 A N 4.157 127.018 122.820 0.068 0.000 2.479 332 A HA 0.875 5.522 4.320 0.545 0.000 0.296 332 A C -1.630 175.800 177.584 -0.257 0.000 1.121 332 A CA -0.477 51.541 52.037 -0.032 0.000 0.743 332 A CB 1.066 19.823 19.000 -0.404 0.000 1.323 332 A HN 0.546 nan 8.150 nan 0.000 0.415 333 F N 0.074 119.918 119.950 -0.176 0.000 2.540 333 F HA 0.607 5.460 4.527 0.544 0.000 0.317 333 F C -0.252 175.473 175.800 -0.125 0.000 1.104 333 F CA -0.742 57.188 58.000 -0.116 0.000 0.913 333 F CB 2.648 41.622 39.000 -0.044 0.000 1.170 333 F HN 0.319 nan 8.300 nan 0.000 0.450 334 V N 1.580 121.537 119.914 0.072 0.000 2.588 334 V HA 0.727 5.174 4.120 0.545 0.000 0.304 334 V C 0.300 176.458 176.094 0.107 0.000 1.042 334 V CA -0.346 61.984 62.300 0.050 0.000 0.877 334 V CB 1.290 33.099 31.823 -0.023 0.000 0.996 334 V HN 1.012 nan 8.190 nan 0.000 0.425 335 G N 3.311 112.189 108.800 0.131 0.000 2.163 335 G HA2 -0.185 4.101 3.960 0.545 0.000 0.213 335 G HA3 -0.185 4.101 3.960 0.545 0.000 0.213 335 G C 0.526 175.548 174.900 0.203 0.000 0.991 335 G CA 0.227 45.424 45.100 0.162 0.000 0.653 335 G HN 0.598 nan 8.290 nan 0.000 0.518 336 L N 0.713 121.997 121.223 0.101 0.000 2.217 336 L HA 0.302 4.968 4.340 0.545 0.000 0.211 336 L C 2.267 179.068 176.870 -0.114 0.000 1.107 336 L CA 0.737 55.535 54.840 -0.070 0.000 0.783 336 L CB -0.597 41.190 42.059 -0.453 0.000 0.919 336 L HN 0.549 nan 8.230 nan 0.000 0.442 337 A N 0.846 123.645 122.820 -0.034 0.000 2.609 337 A HA 0.107 4.754 4.320 0.545 0.000 0.232 337 A C -0.395 177.226 177.584 0.060 0.000 1.041 337 A CA 0.286 52.299 52.037 -0.039 0.000 0.753 337 A CB -0.045 18.941 19.000 -0.023 0.000 0.966 337 A HN 0.153 nan 8.150 nan 0.000 0.510 338 L N 1.479 122.721 121.223 0.033 0.000 2.342 338 L HA 0.550 5.217 4.340 0.545 0.000 0.271 338 L C 0.471 177.367 176.870 0.044 0.000 1.008 338 L CA -0.021 54.821 54.840 0.002 0.000 0.818 338 L CB 0.830 42.828 42.059 -0.102 0.000 1.296 338 L HN 0.962 nan 8.230 nan 0.000 0.427 339 H N 0.826 120.050 119.070 0.257 0.000 2.826 339 H HA -0.093 4.789 4.556 0.544 0.000 0.306 339 H C -0.366 175.110 175.328 0.246 0.000 1.235 339 H CA 0.722 56.924 56.048 0.257 0.000 1.150 339 H CB -1.394 28.492 29.762 0.208 0.000 1.409 339 H HN 0.416 nan 8.280 nan 0.000 0.420 340 V N -4.144 115.959 119.914 0.315 0.000 3.164 340 V HA 0.746 5.193 4.120 0.545 0.000 0.313 340 V C 0.386 176.631 176.094 0.252 0.000 1.188 340 V CA -1.000 61.462 62.300 0.270 0.000 1.058 340 V CB 2.365 34.303 31.823 0.192 0.000 1.110 340 V HN -0.025 nan 8.190 nan 0.000 0.453 341 V N 2.209 122.276 119.914 0.253 0.000 2.304 341 V HA 0.306 4.753 4.120 0.545 0.000 0.269 341 V C -1.412 174.780 176.094 0.164 0.000 1.036 341 V CA -1.153 61.256 62.300 0.180 0.000 0.840 341 V CB 0.428 32.410 31.823 0.265 0.000 1.036 341 V HN 0.876 nan 8.190 nan 0.000 0.466 342 P HA -0.209 nan 4.420 nan 0.000 0.216 342 P C 1.540 179.056 177.300 0.360 0.000 1.167 342 P CA 1.788 65.042 63.100 0.255 0.000 0.933 342 P CB -0.002 31.880 31.700 0.303 0.000 0.793 343 F N -1.125 118.805 119.950 -0.033 0.000 2.026 343 F HA -0.103 4.746 4.527 0.537 0.000 0.296 343 F C -0.248 175.555 175.800 0.005 0.000 1.133 343 F CA 1.331 59.222 58.000 -0.181 0.000 1.188 343 F CB -3.069 35.544 39.000 -0.645 0.000 0.968 343 F HN 0.087 nan 8.300 nan 0.000 0.476 344 P HA -0.104 nan 4.420 nan 0.000 0.215 344 P C 1.689 179.056 177.300 0.111 0.000 1.157 344 P CA 2.300 65.504 63.100 0.174 0.000 0.868 344 P CB -0.362 31.440 31.700 0.171 0.000 0.788 345 T N -0.936 113.677 114.554 0.099 0.000 2.788 345 T HA -0.099 4.578 4.350 0.545 0.000 0.268 345 T C 1.914 176.716 174.700 0.170 0.000 1.044 345 T CA 1.717 63.876 62.100 0.098 0.000 1.139 345 T CB -0.854 68.087 68.868 0.122 0.000 0.867 345 T HN 0.106 nan 8.240 nan 0.000 0.454 346 S N 0.794 116.621 115.700 0.211 0.000 2.461 346 S HA -0.043 4.754 4.470 0.545 0.000 0.228 346 S C 2.073 176.800 174.600 0.212 0.000 1.005 346 S CA 0.558 58.883 58.200 0.208 0.000 0.942 346 S CB -0.161 63.175 63.200 0.226 0.000 0.776 346 S HN 0.553 nan 8.310 nan 0.000 0.514 347 Q N 1.236 121.195 119.800 0.266 0.000 2.083 347 Q HA 0.017 4.683 4.340 0.545 0.000 0.198 347 Q C 2.195 178.344 176.000 0.248 0.000 0.969 347 Q CA 1.139 57.126 55.803 0.308 0.000 0.838 347 Q CB -0.331 28.624 28.738 0.361 0.000 0.900 347 Q HN 0.519 nan 8.270 nan 0.000 0.436 348 A N 0.669 123.579 122.820 0.151 0.000 1.940 348 A HA -0.261 4.386 4.320 0.545 0.000 0.219 348 A C 1.945 179.584 177.584 0.092 0.000 1.176 348 A CA 1.740 53.818 52.037 0.069 0.000 0.631 348 A CB -0.519 18.442 19.000 -0.064 0.000 0.814 348 A HN 0.549 nan 8.150 nan 0.000 0.446 349 Q N -0.834 119.041 119.800 0.126 0.000 2.049 349 Q HA -0.011 4.656 4.340 0.545 0.000 0.198 349 Q C 2.497 178.553 176.000 0.094 0.000 0.971 349 Q CA 1.167 57.054 55.803 0.140 0.000 0.833 349 Q CB -0.381 28.442 28.738 0.142 0.000 0.896 349 Q HN 0.657 nan 8.270 nan 0.000 0.434 350 A N 1.433 124.290 122.820 0.062 0.000 1.908 350 A HA -0.196 4.451 4.320 0.545 0.000 0.218 350 A C 2.329 179.909 177.584 -0.007 0.000 1.181 350 A CA 1.758 53.774 52.037 -0.034 0.000 0.627 350 A CB -0.879 18.104 19.000 -0.030 0.000 0.818 350 A HN 0.407 nan 8.150 nan 0.000 0.445 351 A N -1.232 121.694 122.820 0.176 0.000 1.908 351 A HA -0.069 4.577 4.320 0.545 0.000 0.218 351 A C 2.057 179.781 177.584 0.233 0.000 1.181 351 A CA 1.790 53.984 52.037 0.263 0.000 0.627 351 A CB -0.694 18.530 19.000 0.373 0.000 0.818 351 A HN 0.685 nan 8.150 nan 0.000 0.445 352 F N 0.139 120.132 119.950 0.073 0.000 2.128 352 F HA -0.060 4.793 4.527 0.544 0.000 0.295 352 F C 1.844 177.703 175.800 0.099 0.000 1.100 352 F CA 1.335 59.404 58.000 0.115 0.000 1.260 352 F CB -0.582 38.507 39.000 0.148 0.000 1.009 352 F HN 0.194 nan 8.300 nan 0.000 0.476 353 L N 1.040 122.184 121.223 -0.130 0.000 2.042 353 L HA -0.089 4.578 4.340 0.545 0.000 0.210 353 L C 2.388 179.053 176.870 -0.342 0.000 1.076 353 L CA 2.262 56.818 54.840 -0.474 0.000 0.749 353 L CB -1.493 40.145 42.059 -0.702 0.000 0.893 353 L HN 0.162 nan 8.230 nan 0.000 0.432 354 A N -0.495 122.242 122.820 -0.139 0.000 1.902 354 A HA -0.211 4.436 4.320 0.545 0.000 0.217 354 A C 2.427 180.105 177.584 0.157 0.000 1.181 354 A CA 1.828 53.901 52.037 0.061 0.000 0.623 354 A CB -0.521 18.475 19.000 -0.007 0.000 0.818 354 A HN 0.527 nan 8.150 nan 0.000 0.443 355 R N -0.879 119.667 120.500 0.076 0.000 2.115 355 R HA -0.002 4.665 4.340 0.545 0.000 0.226 355 R C 1.928 178.262 176.300 0.057 0.000 1.100 355 R CA 1.161 57.310 56.100 0.080 0.000 0.980 355 R CB -0.307 30.058 30.300 0.107 0.000 0.875 355 R HN 0.397 nan 8.270 nan 0.000 0.445 356 V N -0.705 119.193 119.914 -0.026 0.000 2.379 356 V HA -0.185 4.262 4.120 0.545 0.000 0.245 356 V C 1.673 177.912 176.094 0.241 0.000 1.044 356 V CA 1.235 63.513 62.300 -0.036 0.000 1.036 356 V CB -0.385 31.291 31.823 -0.245 0.000 0.664 356 V HN 0.416 nan 8.190 nan 0.000 0.453 357 W N 0.788 122.169 121.300 0.135 0.000 2.519 357 W HA -0.015 4.971 4.660 0.544 0.000 0.266 357 W C 2.688 179.412 176.519 0.341 0.000 1.253 357 W CA 1.228 58.705 57.345 0.219 0.000 1.274 357 W CB -0.876 28.684 29.460 0.168 0.000 1.114 357 W HN 0.486 nan 8.180 nan 0.000 0.596 358 S N -1.349 114.629 115.700 0.463 0.000 2.548 358 S HA 0.347 5.144 4.470 0.545 0.000 0.215 358 S C 1.712 176.349 174.600 0.062 0.000 0.976 358 S CA 0.630 58.901 58.200 0.120 0.000 0.908 358 S CB 0.097 63.194 63.200 -0.172 0.000 0.781 358 S HN 0.357 nan 8.310 nan 0.000 0.519 359 G N 1.919 110.784 108.800 0.110 0.000 2.176 359 G HA2 -0.291 3.996 3.960 0.545 0.000 0.253 359 G HA3 -0.291 3.996 3.960 0.545 0.000 0.253 359 G C 0.880 175.794 174.900 0.023 0.000 0.979 359 G CA 0.215 45.348 45.100 0.054 0.000 0.641 359 G HN 0.530 nan 8.290 nan 0.000 0.530 360 R N -0.677 119.837 120.500 0.023 0.000 2.280 360 R HA 0.386 5.053 4.340 0.545 0.000 0.207 360 R C 0.901 177.214 176.300 0.021 0.000 1.043 360 R CA 0.678 56.788 56.100 0.016 0.000 1.006 360 R CB 0.097 30.408 30.300 0.019 0.000 0.885 360 R HN 0.437 nan 8.270 nan 0.000 0.467 361 L N 0.226 121.458 121.223 0.015 0.000 2.424 361 L HA 0.453 5.120 4.340 0.545 0.000 0.258 361 L C -0.840 176.002 176.870 -0.047 0.000 0.995 361 L CA -1.156 53.684 54.840 0.000 0.000 0.821 361 L CB 2.230 44.316 42.059 0.044 0.000 1.383 361 L HN -0.178 nan 8.230 nan 0.000 0.410 362 K N 2.737 123.090 120.400 -0.078 0.000 2.324 362 K HA 0.589 5.236 4.320 0.545 0.000 0.253 362 K C -0.850 175.649 176.600 -0.168 0.000 0.932 362 K CA -0.653 55.569 56.287 -0.109 0.000 0.799 362 K CB 2.551 35.000 32.500 -0.085 0.000 1.154 362 K HN 0.439 nan 8.250 nan 0.000 0.425 363 L N 3.750 124.843 121.223 -0.216 0.000 2.453 363 L HA 0.290 4.957 4.340 0.545 0.000 0.261 363 L C -1.321 175.412 176.870 -0.229 0.000 1.179 363 L CA -1.484 53.197 54.840 -0.264 0.000 0.813 363 L CB 0.203 42.035 42.059 -0.380 0.000 1.110 363 L HN 0.429 nan 8.230 nan 0.000 0.466 364 P HA 0.106 nan 4.420 nan 0.000 0.277 364 P C -0.708 176.453 177.300 -0.232 0.000 1.276 364 P CA -0.541 62.425 63.100 -0.223 0.000 0.788 364 P CB 0.504 32.078 31.700 -0.211 0.000 1.114 365 S N -0.859 114.741 115.700 -0.167 0.000 2.576 365 S HA 0.005 4.802 4.470 0.545 0.000 0.272 365 S C 1.286 175.782 174.600 -0.173 0.000 1.352 365 S CA -0.216 57.901 58.200 -0.139 0.000 1.021 365 S CB 0.500 63.646 63.200 -0.090 0.000 0.887 365 S HN 0.579 nan 8.310 nan 0.000 0.542 366 K N 1.192 121.513 120.400 -0.131 0.000 2.097 366 K HA -0.215 4.432 4.320 0.545 0.000 0.206 366 K C 2.186 178.730 176.600 -0.094 0.000 1.049 366 K CA 1.813 58.027 56.287 -0.123 0.000 0.933 366 K CB -0.337 32.115 32.500 -0.079 0.000 0.717 366 K HN 0.915 nan 8.250 nan 0.000 0.442 367 E N 0.158 120.318 120.200 -0.066 0.000 2.150 367 E HA -0.227 4.450 4.350 0.545 0.000 0.193 367 E C 1.818 178.401 176.600 -0.029 0.000 0.985 367 E CA 1.250 57.629 56.400 -0.035 0.000 0.814 367 E CB -0.083 29.603 29.700 -0.024 0.000 0.752 367 E HN 0.423 nan 8.360 nan 0.000 0.466 368 E N 0.388 120.551 120.200 -0.061 0.000 2.208 368 E HA -0.160 4.516 4.350 0.545 0.000 0.193 368 E C 2.142 178.718 176.600 -0.040 0.000 0.988 368 E CA 0.752 57.130 56.400 -0.036 0.000 0.828 368 E CB 0.144 29.809 29.700 -0.058 0.000 0.763 368 E HN 0.408 nan 8.360 nan 0.000 0.478 369 Q N -0.012 119.669 119.800 -0.197 0.000 2.083 369 Q HA -0.096 4.571 4.340 0.545 0.000 0.198 369 Q C 2.311 178.393 176.000 0.136 0.000 0.969 369 Q CA 0.950 56.577 55.803 -0.294 0.000 0.838 369 Q CB 0.061 28.474 28.738 -0.541 0.000 0.900 369 Q HN 0.325 nan 8.270 nan 0.000 0.436 370 L N 0.680 121.947 121.223 0.073 0.000 2.131 370 L HA -0.199 4.468 4.340 0.545 0.000 0.210 370 L C 2.482 179.436 176.870 0.140 0.000 1.092 370 L CA 1.114 56.026 54.840 0.120 0.000 0.759 370 L CB -0.306 41.788 42.059 0.059 0.000 0.903 370 L HN 0.152 nan 8.230 nan 0.000 0.435 371 K N -0.434 120.040 120.400 0.122 0.000 2.057 371 K HA -0.250 4.397 4.320 0.545 0.000 0.206 371 K C 2.084 178.775 176.600 0.151 0.000 1.050 371 K CA 1.577 57.927 56.287 0.104 0.000 0.935 371 K CB -0.279 32.270 32.500 0.082 0.000 0.715 371 K HN 0.304 nan 8.250 nan 0.000 0.439 372 W N 2.076 123.433 121.300 0.096 0.000 2.342 372 W HA -0.255 4.732 4.660 0.544 0.000 0.297 372 W C 2.134 178.704 176.519 0.085 0.000 1.213 372 W CA 1.986 59.420 57.345 0.149 0.000 1.251 372 W CB -0.110 29.559 29.460 0.348 0.000 1.136 372 W HN 0.210 nan 8.180 nan 0.000 0.526 373 Q N 0.067 119.999 119.800 0.221 0.000 2.049 373 Q HA -0.214 4.453 4.340 0.545 0.000 0.198 373 Q C 1.878 177.790 176.000 -0.145 0.000 0.971 373 Q CA 1.949 57.715 55.803 -0.062 0.000 0.833 373 Q CB -0.441 28.427 28.738 0.218 0.000 0.896 373 Q HN 0.154 nan 8.270 nan 0.000 0.434 374 D N 0.745 121.133 120.400 -0.020 0.000 2.116 374 D HA -0.201 4.766 4.640 0.545 0.000 0.193 374 D C 1.671 177.946 176.300 -0.041 0.000 0.998 374 D CA 1.531 55.528 54.000 -0.005 0.000 0.836 374 D CB -0.110 40.693 40.800 0.006 0.000 0.951 374 D HN 0.439 nan 8.370 nan 0.000 0.449 375 E N 0.007 120.148 120.200 -0.099 0.000 2.153 375 E HA -0.119 4.558 4.350 0.545 0.000 0.194 375 E C 1.137 177.643 176.600 -0.157 0.000 0.988 375 E CA -0.046 56.306 56.400 -0.079 0.000 0.811 375 E CB 0.023 29.660 29.700 -0.106 0.000 0.746 375 E HN 0.125 nan 8.360 nan 0.000 0.466 379 S N 1.878 117.441 115.700 -0.228 0.000 2.442 379 S HA -0.076 4.721 4.470 0.545 0.000 0.236 379 S C 1.805 176.244 174.600 -0.269 0.000 1.007 379 S CA 1.452 59.465 58.200 -0.311 0.000 0.965 379 S CB -0.750 62.339 63.200 -0.186 0.000 0.773 379 S HN 0.511 nan 8.310 nan 0.000 0.504 380 L N 0.852 121.942 121.223 -0.220 0.000 2.291 380 L HA 0.075 4.742 4.340 0.545 0.000 0.214 380 L C 1.007 177.786 176.870 -0.152 0.000 1.120 380 L CA 0.472 55.210 54.840 -0.170 0.000 0.799 380 L CB -0.835 41.136 42.059 -0.147 0.000 0.925 380 L HN 0.277 nan 8.230 nan 0.000 0.446 381 S N 0.130 115.718 115.700 -0.187 0.000 3.614 381 S HA -0.203 4.594 4.470 0.545 0.000 0.360 381 S C 1.209 175.758 174.600 -0.084 0.000 1.023 381 S CA 0.621 58.726 58.200 -0.158 0.000 1.114 381 S CB -1.559 61.538 63.200 -0.171 0.000 0.907 381 S HN 0.857 nan 8.310 nan 0.000 0.470 382 G N -0.295 108.470 108.800 -0.058 0.000 2.225 382 G HA2 -0.114 4.173 3.960 0.545 0.000 0.254 382 G HA3 -0.114 4.173 3.960 0.545 0.000 0.254 382 G C 0.228 175.111 174.900 -0.027 0.000 0.988 382 G CA 0.278 45.360 45.100 -0.029 0.000 0.625 382 G HN 1.996 nan 8.290 nan 0.000 0.527 383 A N 0.758 123.553 122.820 -0.042 0.000 3.056 383 A HA 0.575 5.222 4.320 0.545 0.000 0.274 383 A C 1.417 178.978 177.584 -0.039 0.000 1.661 383 A CA 0.539 52.558 52.037 -0.030 0.000 1.363 383 A CB -0.303 18.678 19.000 -0.031 0.000 1.139 383 A HN 0.297 nan 8.150 nan 0.000 0.598 384 N N 1.663 120.342 118.700 -0.036 0.000 2.364 384 N HA -0.114 4.952 4.740 0.545 0.000 0.183 384 N C 0.939 176.406 175.510 -0.071 0.000 1.022 384 N CA 0.852 53.850 53.050 -0.087 0.000 0.883 384 N CB -0.216 38.249 38.487 -0.037 0.000 0.965 384 N HN 0.885 nan 8.380 nan 0.000 0.438 388 H N 0.404 119.557 119.070 0.138 0.000 2.526 388 H HA 0.310 5.193 4.556 0.545 0.000 0.274 388 H C 0.440 175.637 175.328 -0.218 0.000 0.999 388 H CA 0.751 56.715 56.048 -0.140 0.000 1.157 388 H CB 0.490 30.190 29.762 -0.104 0.000 1.407 388 H HN 0.002 nan 8.280 nan 0.000 0.568 389 S N 1.190 116.885 115.700 -0.008 0.000 2.510 389 S HA 0.200 4.997 4.470 0.545 0.000 0.279 389 S C 0.656 175.264 174.600 0.015 0.000 1.284 389 S CA -0.508 57.733 58.200 0.068 0.000 1.059 389 S CB 0.028 63.353 63.200 0.208 0.000 0.901 389 S HN 0.358 nan 8.310 nan 0.000 0.491 390 L N 3.985 125.237 121.223 0.047 0.000 3.186 390 L HA 0.324 4.991 4.340 0.545 0.000 0.292 390 L C -0.039 176.908 176.870 0.128 0.000 1.303 390 L CA -0.533 54.315 54.840 0.013 0.000 0.940 390 L CB 0.438 42.434 42.059 -0.106 0.000 1.358 390 L HN 0.542 nan 8.230 nan 0.000 0.581 391 D N 0.799 121.304 120.400 0.175 0.000 2.493 391 D HA -0.125 4.842 4.640 0.545 0.000 0.240 391 D C 0.022 176.430 176.300 0.180 0.000 1.142 391 D CA 0.293 54.415 54.000 0.203 0.000 0.872 391 D CB 0.510 41.375 40.800 0.108 0.000 1.173 391 D HN 0.083 nan 8.370 nan 0.000 0.467 392 Y N 5.091 125.481 120.300 0.150 0.000 3.073 392 Y HA -0.061 4.816 4.550 0.545 0.000 0.343 392 Y C -1.147 174.805 175.900 0.087 0.000 1.274 392 Y CA -0.746 57.435 58.100 0.135 0.000 1.554 392 Y CB 0.626 39.168 38.460 0.137 0.000 1.250 392 Y HN 0.398 nan 8.280 nan 0.000 0.622 393 P HA 0.009 nan 4.420 nan 0.000 0.253 393 P C 0.311 177.425 177.300 -0.311 0.000 1.260 393 P CA 0.710 63.155 63.100 -1.092 0.000 0.800 393 P CB 0.266 31.389 31.700 -0.962 0.000 1.162 394 K N 0.968 121.296 120.400 -0.120 0.000 2.057 394 K HA -0.154 4.493 4.320 0.545 0.000 0.207 394 K C 1.776 178.409 176.600 0.055 0.000 1.049 394 K CA 1.942 58.218 56.287 -0.019 0.000 0.931 394 K CB -0.276 32.220 32.500 -0.007 0.000 0.714 394 K HN 0.288 nan 8.250 nan 0.000 0.440 395 D N 0.940 121.411 120.400 0.120 0.000 2.097 395 D HA -0.150 4.817 4.640 0.545 0.000 0.197 395 D C 1.839 178.195 176.300 0.093 0.000 0.984 395 D CA 1.456 55.540 54.000 0.141 0.000 0.826 395 D CB -0.567 40.362 40.800 0.216 0.000 0.973 395 D HN 0.103 nan 8.370 nan 0.000 0.460 396 A N 0.682 123.651 122.820 0.248 0.000 1.873 396 A HA -0.217 4.430 4.320 0.545 0.000 0.218 396 A C 2.451 180.037 177.584 0.003 0.000 1.193 396 A CA 2.966 55.158 52.037 0.259 0.000 0.629 396 A CB -1.358 17.956 19.000 0.524 0.000 0.826 396 A HN 0.360 nan 8.150 nan 0.000 0.447 397 T N -1.830 112.722 114.554 -0.002 0.000 2.746 397 T HA -0.154 4.523 4.350 0.545 0.000 0.267 397 T C 1.801 176.457 174.700 -0.072 0.000 1.039 397 T CA 1.651 63.722 62.100 -0.048 0.000 1.142 397 T CB -0.421 68.428 68.868 -0.031 0.000 0.866 397 T HN 0.567 nan 8.240 nan 0.000 0.444 398 Y N 2.493 122.701 120.300 -0.153 0.000 2.114 398 Y HA -0.143 4.733 4.550 0.544 0.000 0.284 398 Y C 2.139 177.881 175.900 -0.263 0.000 1.143 398 Y CA 1.317 59.304 58.100 -0.188 0.000 1.135 398 Y CB -0.571 37.827 38.460 -0.102 0.000 0.980 398 Y HN 0.282 nan 8.280 nan 0.000 0.499 399 I N -0.141 120.268 120.570 -0.269 0.000 2.286 399 I HA -0.223 4.274 4.170 0.545 0.000 0.248 399 I C 1.620 177.515 176.117 -0.370 0.000 1.115 399 I CA 1.921 62.971 61.300 -0.417 0.000 1.392 399 I CB -0.838 36.838 38.000 -0.539 0.000 1.065 399 I HN 0.080 nan 8.210 nan 0.000 0.418 400 N N 1.370 119.865 118.700 -0.342 0.000 2.331 400 N HA -0.149 4.918 4.740 0.545 0.000 0.180 400 N C 1.756 177.164 175.510 -0.169 0.000 1.019 400 N CA 1.332 54.239 53.050 -0.239 0.000 0.881 400 N CB -0.377 37.910 38.487 -0.333 0.000 0.972 400 N HN 0.591 nan 8.380 nan 0.000 0.435 401 K N 0.414 120.586 120.400 -0.380 0.000 2.057 401 K HA -0.031 4.615 4.320 0.545 0.000 0.206 401 K C 1.483 177.528 176.600 -0.924 0.000 1.050 401 K CA 0.776 56.677 56.287 -0.644 0.000 0.935 401 K CB -0.010 32.030 32.500 -0.766 0.000 0.715 401 K HN -0.064 nan 8.250 nan 0.000 0.439 402 L N 1.152 121.871 121.223 -0.840 0.000 2.141 402 L HA -0.157 4.510 4.340 0.545 0.000 0.209 402 L C 2.509 179.234 176.870 -0.241 0.000 1.094 402 L CA 1.589 56.011 54.840 -0.697 0.000 0.763 402 L CB -0.929 40.741 42.059 -0.648 0.000 0.908 402 L HN 0.413 nan 8.230 nan 0.000 0.437 403 H N -0.120 118.824 119.070 -0.210 0.000 2.321 403 H HA -0.151 4.731 4.556 0.544 0.000 0.300 403 H C 1.335 176.676 175.328 0.021 0.000 1.087 403 H CA 1.902 57.941 56.048 -0.014 0.000 1.319 403 H CB 0.247 30.090 29.762 0.134 0.000 1.379 403 H HN 0.292 nan 8.280 nan 0.000 0.501 404 D N -0.183 120.284 120.400 0.111 0.000 2.178 404 D HA -0.131 4.835 4.640 0.545 0.000 0.202 404 D C 2.143 178.532 176.300 0.148 0.000 0.974 404 D CA 0.434 54.496 54.000 0.105 0.000 0.841 404 D CB -0.452 40.425 40.800 0.127 0.000 0.953 404 D HN 0.443 nan 8.370 nan 0.000 0.478 405 W N 0.861 122.122 121.300 -0.065 0.000 2.407 405 W HA -0.065 4.922 4.660 0.545 0.000 0.305 405 W C 2.467 178.998 176.519 0.020 0.000 1.196 405 W CA -0.293 57.026 57.345 -0.044 0.000 1.311 405 W CB -1.370 27.992 29.460 -0.164 0.000 1.135 405 W HN 0.047 nan 8.180 nan 0.000 0.514 406 C N 0.013 119.463 119.300 0.251 0.000 2.411 406 C HA -0.171 4.616 4.460 0.545 0.000 0.279 406 C C 2.526 177.558 174.990 0.070 0.000 1.288 406 C CA 1.029 60.157 59.018 0.182 0.000 1.764 406 C CB -1.140 26.678 27.740 0.131 0.000 1.974 406 C HN 0.148 nan 8.230 nan 0.000 0.498 407 K N 0.576 120.970 120.400 -0.009 0.000 2.362 407 K HA -0.067 4.580 4.320 0.545 0.000 0.200 407 K C 2.018 178.632 176.600 0.023 0.000 1.046 407 K CA 1.122 57.384 56.287 -0.041 0.000 0.952 407 K CB -0.199 32.244 32.500 -0.096 0.000 0.753 407 K HN 0.416 nan 8.250 nan 0.000 0.466 408 Q N -0.300 119.541 119.800 0.068 0.000 2.360 408 Q HA 0.238 4.905 4.340 0.545 0.000 0.202 408 Q C -0.035 175.996 176.000 0.052 0.000 0.915 408 Q CA 0.283 56.122 55.803 0.061 0.000 0.943 408 Q CB 0.263 29.045 28.738 0.075 0.000 1.064 408 Q HN 0.260 nan 8.270 nan 0.000 0.511 409 A N 1.740 124.599 122.820 0.064 0.000 2.520 409 A HA 0.322 4.969 4.320 0.545 0.000 0.235 409 A C 0.457 178.060 177.584 0.031 0.000 1.065 409 A CA 0.519 52.589 52.037 0.054 0.000 0.764 409 A CB 0.116 19.157 19.000 0.070 0.000 1.002 409 A HN 0.260 nan 8.150 nan 0.000 0.502 410 T N 0.292 114.858 114.554 0.020 0.000 2.923 410 T HA 0.746 5.423 4.350 0.545 0.000 0.311 410 T C -3.045 171.656 174.700 0.002 0.000 1.183 410 T CA -1.431 60.675 62.100 0.009 0.000 1.020 410 T CB 1.976 70.848 68.868 0.006 0.000 1.165 410 T HN 0.543 nan 8.240 nan 0.000 0.482 411 P HA 0.361 nan 4.420 nan 0.000 0.276 411 P C -0.280 177.021 177.300 0.001 0.000 1.252 411 P CA -0.461 62.638 63.100 -0.003 0.000 0.802 411 P CB 0.684 32.380 31.700 -0.008 0.000 1.035 412 V N 1.875 121.791 119.914 0.003 0.000 2.637 412 V HA 0.045 4.492 4.120 0.545 0.000 0.296 412 V C 0.902 176.998 176.094 0.004 0.000 1.046 412 V CA 0.083 62.386 62.300 0.006 0.000 1.066 412 V CB -0.047 31.780 31.823 0.006 0.000 0.968 412 V HN 0.318 nan 8.190 nan 0.000 0.483 413 L N 3.267 124.495 121.223 0.008 0.000 2.344 413 L HA 0.404 5.071 4.340 0.545 0.000 0.272 413 L C 1.495 178.371 176.870 0.009 0.000 1.035 413 L CA -0.352 54.491 54.840 0.006 0.000 0.807 413 L CB 1.315 43.379 42.059 0.009 0.000 1.237 413 L HN 0.705 nan 8.230 nan 0.000 0.442 414 E N 0.843 121.046 120.200 0.006 0.000 2.118 414 E HA -0.136 4.541 4.350 0.545 0.000 0.195 414 E C -0.140 176.468 176.600 0.012 0.000 0.992 414 E CA 1.137 57.541 56.400 0.007 0.000 0.804 414 E CB 0.461 30.164 29.700 0.004 0.000 0.741 414 E HN 0.432 nan 8.360 nan 0.000 0.458 415 E N 1.529 121.740 120.200 0.018 0.000 2.186 415 E HA 0.166 4.842 4.350 0.545 0.000 0.255 415 E C -1.173 175.457 176.600 0.049 0.000 0.881 415 E CA -0.230 56.187 56.400 0.028 0.000 0.752 415 E CB 1.464 31.181 29.700 0.029 0.000 1.176 415 E HN 0.125 nan 8.360 nan 0.000 0.421 416 E N 2.181 122.410 120.200 0.049 0.000 2.130 416 E HA 0.128 4.805 4.350 0.545 0.000 0.284 416 E C -0.156 176.509 176.600 0.107 0.000 1.018 416 E CA -0.689 55.756 56.400 0.075 0.000 0.817 416 E CB 0.739 30.466 29.700 0.045 0.000 1.078 416 E HN 0.344 nan 8.360 nan 0.000 0.396 417 F N 6.594 126.551 119.950 0.011 0.000 2.602 417 F HA 0.048 4.901 4.527 0.543 0.000 0.385 417 F C -1.647 174.173 175.800 0.033 0.000 1.063 417 F CA -1.274 56.737 58.000 0.018 0.000 1.233 417 F CB 0.463 39.473 39.000 0.017 0.000 1.067 417 F HN 0.231 nan 8.300 nan 0.000 0.564 418 P HA 0.077 nan 4.420 nan 0.000 0.271 418 P C -1.228 175.969 177.300 -0.171 0.000 1.218 418 P CA -0.369 62.585 63.100 -0.243 0.000 0.780 418 P CB 1.234 32.801 31.700 -0.221 0.000 0.901 419 S N 3.520 119.240 115.700 0.032 0.000 2.474 419 S HA 0.398 5.195 4.470 0.545 0.000 0.321 419 S C -2.125 172.610 174.600 0.225 0.000 1.080 419 S CA -1.201 57.079 58.200 0.134 0.000 1.106 419 S CB 0.746 64.017 63.200 0.119 0.000 0.984 419 S HN 0.430 nan 8.310 nan 0.000 0.464 420 P HA 0.086 nan 4.420 nan 0.000 0.269 420 P C -1.198 176.169 177.300 0.112 0.000 1.217 420 P CA -0.105 63.064 63.100 0.114 0.000 0.783 420 P CB 0.377 32.098 31.700 0.034 0.000 0.898 421 Y N 0.340 120.608 120.300 -0.054 0.000 2.479 421 Y HA 0.443 5.320 4.550 0.545 0.000 0.338 421 Y C -1.657 174.317 175.900 0.124 0.000 1.055 421 Y CA -0.737 57.251 58.100 -0.187 0.000 1.023 421 Y CB 1.375 39.536 38.460 -0.497 0.000 1.287 421 Y HN 0.292 nan 8.280 nan 0.000 0.447 422 W N 5.889 126.795 121.300 -0.657 0.000 2.299 422 W HA 0.601 5.586 4.660 0.542 0.000 0.319 422 W C 0.335 176.618 176.519 -0.394 0.000 1.008 422 W CA -1.327 55.799 57.345 -0.366 0.000 1.384 422 W CB 1.257 30.581 29.460 -0.228 0.000 1.220 422 W HN 0.792 nan 8.180 nan 0.000 0.402 423 G N 1.082 109.929 108.800 0.078 0.000 2.516 423 G HA2 0.027 4.313 3.960 0.545 0.000 0.276 423 G HA3 0.027 4.313 3.960 0.545 0.000 0.276 423 G C 0.743 175.672 174.900 0.048 0.000 1.390 423 G CA -0.228 44.944 45.100 0.121 0.000 1.050 423 G HN 0.473 nan 8.290 nan 0.000 0.519 424 E N -0.770 119.463 120.200 0.055 0.000 2.070 424 E HA -0.200 4.477 4.350 0.545 0.000 0.197 424 E C 2.257 178.840 176.600 -0.027 0.000 1.004 424 E CA 1.657 58.071 56.400 0.023 0.000 0.805 424 E CB -0.042 29.675 29.700 0.029 0.000 0.744 424 E HN 0.503 nan 8.360 nan 0.000 0.451 425 K N 0.211 120.588 120.400 -0.039 0.000 2.002 425 K HA -0.216 4.431 4.320 0.545 0.000 0.209 425 K C 2.018 178.516 176.600 -0.171 0.000 1.048 425 K CA 1.810 58.045 56.287 -0.087 0.000 0.930 425 K CB 0.044 32.503 32.500 -0.068 0.000 0.714 425 K HN -0.031 nan 8.250 nan 0.000 0.438 426 E N 0.491 120.570 120.200 -0.203 0.000 2.038 426 E HA -0.171 4.506 4.350 0.545 0.000 0.195 426 E C 2.037 178.331 176.600 -0.511 0.000 1.000 426 E CA 1.479 57.623 56.400 -0.426 0.000 0.803 426 E CB -0.112 29.283 29.700 -0.508 0.000 0.750 426 E HN 0.248 nan 8.360 nan 0.000 0.448 427 R N 0.164 120.495 120.500 -0.281 0.000 2.117 427 R HA -0.147 4.520 4.340 0.545 0.000 0.243 427 R C 2.555 178.619 176.300 -0.394 0.000 1.143 427 R CA 1.405 57.369 56.100 -0.227 0.000 0.968 427 R CB -0.571 29.782 30.300 0.089 0.000 0.863 427 R HN 0.116 nan 8.270 nan 0.000 0.444 428 S N 0.879 116.424 115.700 -0.259 0.000 2.359 428 S HA -0.125 4.672 4.470 0.545 0.000 0.224 428 S C 1.967 176.387 174.600 -0.300 0.000 1.035 428 S CA 1.156 59.218 58.200 -0.230 0.000 1.018 428 S CB -0.123 62.990 63.200 -0.145 0.000 0.876 428 S HN 0.228 nan 8.310 nan 0.000 0.448 429 I N 0.969 121.337 120.570 -0.337 0.000 2.226 429 I HA -0.142 4.354 4.170 0.545 0.000 0.245 429 I C 2.771 178.635 176.117 -0.420 0.000 1.100 429 I CA 1.418 62.510 61.300 -0.346 0.000 1.374 429 I CB -0.377 37.400 38.000 -0.371 0.000 1.057 429 I HN 0.271 nan 8.210 nan 0.000 0.413 430 R N 1.514 121.665 120.500 -0.582 0.000 2.081 430 R HA -0.224 4.443 4.340 0.545 0.000 0.235 430 R C 2.097 178.064 176.300 -0.554 0.000 1.131 430 R CA 1.902 57.643 56.100 -0.598 0.000 0.960 430 R CB -0.543 29.325 30.300 -0.720 0.000 0.856 430 R HN 0.411 nan 8.270 nan 0.000 0.436 431 E N -0.116 119.619 120.200 -0.776 0.000 2.077 431 E HA -0.132 4.545 4.350 0.545 0.000 0.193 431 E C -0.137 176.358 176.600 -0.174 0.000 0.989 431 E CA 0.986 57.048 56.400 -0.564 0.000 0.800 431 E CB 0.028 29.449 29.700 -0.465 0.000 0.746 431 E HN 0.382 nan 8.360 nan 0.000 0.452 435 S N 0.973 116.774 115.700 0.168 0.000 2.362 435 S HA -0.047 4.750 4.470 0.545 0.000 0.221 435 S C 1.562 176.208 174.600 0.076 0.000 1.032 435 S CA 1.201 59.463 58.200 0.104 0.000 0.973 435 S CB -0.199 63.042 63.200 0.069 0.000 0.849 435 S HN 0.113 nan 8.310 nan 0.000 0.465 436 I N 1.680 122.288 120.570 0.063 0.000 2.208 436 I HA -0.231 4.265 4.170 0.545 0.000 0.245 436 I C 2.745 178.946 176.117 0.140 0.000 1.097 436 I CA 1.314 62.671 61.300 0.095 0.000 1.363 436 I CB -0.327 37.718 38.000 0.074 0.000 1.051 436 I HN 0.234 nan 8.210 nan 0.000 0.413 437 R N 1.408 121.924 120.500 0.028 0.000 2.073 437 R HA -0.190 4.477 4.340 0.545 0.000 0.234 437 R C 2.412 178.664 176.300 -0.079 0.000 1.134 437 R CA 1.742 57.568 56.100 -0.457 0.000 0.952 437 R CB -0.326 29.637 30.300 -0.563 0.000 0.850 437 R HN 0.331 nan 8.270 nan 0.000 0.433 438 A N 1.416 124.273 122.820 0.062 0.000 1.908 438 A HA -0.222 4.425 4.320 0.545 0.000 0.218 438 A C 2.138 179.778 177.584 0.094 0.000 1.181 438 A CA 1.770 53.875 52.037 0.113 0.000 0.627 438 A CB -0.586 18.474 19.000 0.100 0.000 0.818 438 A HN 0.437 nan 8.150 nan 0.000 0.445 439 K N -1.771 118.672 120.400 0.073 0.000 2.148 439 K HA -0.123 4.524 4.320 0.545 0.000 0.204 439 K C 1.763 178.385 176.600 0.036 0.000 1.050 439 K CA 1.307 57.626 56.287 0.052 0.000 0.942 439 K CB -0.268 32.263 32.500 0.053 0.000 0.724 439 K HN 0.421 nan 8.250 nan 0.000 0.446 440 F N 0.460 120.329 119.950 -0.136 0.000 2.146 440 F HA -0.080 4.771 4.527 0.541 0.000 0.298 440 F C 1.107 176.684 175.800 -0.373 0.000 1.096 440 F CA 1.388 59.219 58.000 -0.281 0.000 1.275 440 F CB -0.045 38.705 39.000 -0.418 0.000 1.008 440 F HN -0.068 nan 8.300 nan 0.000 0.480 441 F N 0.438 120.374 119.950 -0.025 0.000 2.660 441 F HA 0.316 5.168 4.527 0.542 0.000 0.302 441 F C 1.554 177.310 175.800 -0.074 0.000 1.103 441 F CA 0.270 58.218 58.000 -0.086 0.000 1.340 441 F CB -0.357 38.643 39.000 -0.001 0.000 1.048 441 F HN 0.058 nan 8.300 nan 0.000 0.551 442 G N 2.643 111.470 108.800 0.045 0.000 2.371 442 G HA2 -0.303 3.983 3.960 0.545 0.000 0.299 442 G HA3 -0.303 3.983 3.960 0.545 0.000 0.299 442 G C 0.173 175.104 174.900 0.053 0.000 1.014 442 G CA 0.834 45.950 45.100 0.027 0.000 1.097 442 G HN 0.580 nan 8.290 nan 0.000 0.512 443 I N -4.895 115.718 120.570 0.073 0.000 3.941 443 I HA 0.997 5.494 4.170 0.545 0.000 0.253 443 I C 0.916 177.051 176.117 0.030 0.000 1.212 443 I CA -0.229 61.100 61.300 0.048 0.000 1.245 443 I CB 0.732 38.762 38.000 0.050 0.000 1.413 443 I HN 1.412 nan 8.210 nan 0.000 0.491 444 E N 0.000 120.207 120.200 0.012 0.000 2.725 444 E HA 0.000 4.677 4.350 0.545 0.000 0.291 444 E CA 0.000 56.400 56.400 0.001 0.000 0.976 444 E CB 0.000 29.710 29.700 0.017 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440