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 3o47_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASPRTRKVL KEVRVQDENN VCFECGAFNP QWVSVTYGIW ICLECSGRHR DATA SEQUENCE GLGVHLSFVR SVTMDKWKDI ELEKMKAGGN AKFREFLESQ EDYDPCWSLQ DATA SEQUENCE EKYNSRAAAL FRDKVVALAE GREWSLEXXX XXXWTPPXXX XXXXXKEMRI DATA SEQUENCE LMVGLDAAGK TTILYKLKLG EIVTTIPTIG FNVETVEYKN ISFTVWDVGX DATA SEQUENCE XXXXRPLWRH YFQNTQGLIF VVDSNDRERV NEAREELMRM LAEDELRDAV DATA SEQUENCE LLVFANKQDL PNAMNAAEIT DKLGLHSLRH RNWYIQATCA TSGDGLYEGL DATA SEQUENCE DWLSNQLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 2.428 125.277 122.820 0.047 0.000 2.440 2 A HA 0.614 4.934 4.320 0.000 0.000 0.251 2 A C 0.517 178.096 177.584 -0.009 0.000 1.089 2 A CA -0.057 52.008 52.037 0.047 0.000 0.779 2 A CB 0.298 19.290 19.000 -0.014 0.000 1.022 2 A HN 0.855 nan 8.150 nan 0.000 0.492 3 S N 2.596 118.291 115.700 -0.009 0.000 2.579 3 S HA 0.258 4.728 4.470 0.000 0.000 0.275 3 S C -1.806 172.765 174.600 -0.048 0.000 1.345 3 S CA -0.610 57.577 58.200 -0.021 0.000 1.031 3 S CB 0.345 63.539 63.200 -0.011 0.000 0.892 3 S HN 0.470 nan 8.310 nan 0.000 0.529 4 P HA -0.137 nan 4.420 nan 0.000 0.218 4 P C 1.521 178.786 177.300 -0.059 0.000 1.146 4 P CA 1.124 64.196 63.100 -0.048 0.000 0.813 4 P CB 0.016 31.696 31.700 -0.033 0.000 0.778 5 R N -0.475 119.992 120.500 -0.055 0.000 2.090 5 R HA -0.040 4.300 4.340 0.000 0.000 0.228 5 R C 1.879 178.122 176.300 -0.096 0.000 1.110 5 R CA 2.055 58.119 56.100 -0.060 0.000 0.973 5 R CB -1.658 28.618 30.300 -0.040 0.000 0.869 5 R HN 0.022 nan 8.270 nan 0.000 0.440 6 T N 0.771 115.251 114.554 -0.124 0.000 2.746 6 T HA -0.072 4.278 4.350 0.000 0.000 0.267 6 T C 1.741 176.266 174.700 -0.291 0.000 1.039 6 T CA 1.499 63.457 62.100 -0.236 0.000 1.142 6 T CB -0.182 68.524 68.868 -0.270 0.000 0.866 6 T HN 0.291 nan 8.240 nan 0.000 0.444 7 R N 1.028 121.404 120.500 -0.206 0.000 2.115 7 R HA -0.054 4.286 4.340 0.000 0.000 0.230 7 R C 3.038 179.266 176.300 -0.119 0.000 1.111 7 R CA 1.562 57.563 56.100 -0.166 0.000 0.976 7 R CB -0.400 29.831 30.300 -0.115 0.000 0.870 7 R HN 0.456 nan 8.270 nan 0.000 0.445 8 K N 0.811 121.152 120.400 -0.098 0.000 2.026 8 K HA -0.096 4.224 4.320 0.000 0.000 0.208 8 K C 2.101 178.657 176.600 -0.074 0.000 1.048 8 K CA 1.823 58.067 56.287 -0.072 0.000 0.929 8 K CB -1.117 31.349 32.500 -0.057 0.000 0.713 8 K HN 0.039 nan 8.250 nan 0.000 0.439 9 V N 1.327 121.183 119.914 -0.097 0.000 2.261 9 V HA -0.209 3.911 4.120 0.000 0.000 0.246 9 V C 2.600 178.647 176.094 -0.078 0.000 1.047 9 V CA 1.824 64.070 62.300 -0.089 0.000 1.015 9 V CB -0.498 31.258 31.823 -0.111 0.000 0.642 9 V HN 0.504 nan 8.190 nan 0.000 0.446 10 L N -0.584 120.558 121.223 -0.135 0.000 2.046 10 L HA -0.154 4.186 4.340 0.000 0.000 0.208 10 L C 2.738 179.662 176.870 0.090 0.000 1.077 10 L CA 1.427 56.255 54.840 -0.020 0.000 0.747 10 L CB -0.667 41.282 42.059 -0.184 0.000 0.896 10 L HN 0.257 nan 8.230 nan 0.000 0.432 11 K N 0.313 120.706 120.400 -0.011 0.000 2.103 11 K HA -0.211 4.109 4.320 0.000 0.000 0.207 11 K C 2.300 178.865 176.600 -0.058 0.000 1.048 11 K CA 1.874 58.137 56.287 -0.040 0.000 0.930 11 K CB -0.267 32.203 32.500 -0.050 0.000 0.716 11 K HN 0.472 nan 8.250 nan 0.000 0.444 12 E N 0.850 121.026 120.200 -0.040 0.000 2.072 12 E HA -0.101 4.249 4.350 0.000 0.000 0.191 12 E C 2.195 178.773 176.600 -0.037 0.000 0.985 12 E CA 1.500 57.877 56.400 -0.038 0.000 0.801 12 E CB -0.866 28.817 29.700 -0.027 0.000 0.750 12 E HN 0.103 nan 8.360 nan 0.000 0.452 13 V N 1.745 121.663 119.914 0.007 0.000 2.358 13 V HA -0.262 3.858 4.120 0.000 0.000 0.246 13 V C 2.737 178.753 176.094 -0.130 0.000 1.047 13 V CA 2.157 64.490 62.300 0.054 0.000 1.035 13 V CB -0.629 31.343 31.823 0.248 0.000 0.658 13 V HN 0.756 nan 8.190 nan 0.000 0.452 14 R N 0.270 120.541 120.500 -0.382 0.000 2.189 14 R HA -0.061 4.279 4.340 0.000 0.000 0.223 14 R C 1.888 177.904 176.300 -0.473 0.000 1.092 14 R CA 1.342 56.911 56.100 -0.884 0.000 0.989 14 R CB -0.773 28.825 30.300 -1.170 0.000 0.876 14 R HN 0.362 nan 8.270 nan 0.000 0.457 15 V N 1.395 121.152 119.914 -0.260 0.000 2.515 15 V HA -0.138 3.982 4.120 0.000 0.000 0.250 15 V C 1.909 177.930 176.094 -0.122 0.000 1.058 15 V CA 1.971 64.177 62.300 -0.157 0.000 1.064 15 V CB -0.883 30.881 31.823 -0.099 0.000 0.675 15 V HN 0.670 nan 8.190 nan 0.000 0.461 16 Q N -0.146 119.585 119.800 -0.114 0.000 2.471 16 Q HA 0.395 4.735 4.340 0.000 0.000 0.223 16 Q C 0.956 176.916 176.000 -0.067 0.000 1.045 16 Q CA 1.184 56.951 55.803 -0.059 0.000 0.956 16 Q CB -0.852 27.876 28.738 -0.017 0.000 1.249 16 Q HN 0.934 nan 8.270 nan 0.000 0.549 17 D N -1.154 119.241 120.400 -0.008 0.000 3.251 17 D HA 0.060 4.700 4.640 0.000 0.000 0.188 17 D C 0.715 177.016 176.300 0.002 0.000 1.339 17 D CA 2.963 56.977 54.000 0.024 0.000 1.010 17 D CB -1.391 39.453 40.800 0.073 0.000 0.577 17 D HN 2.083 nan 8.370 nan 0.000 0.623 18 E N 0.528 120.748 120.200 0.032 0.000 2.723 18 E HA 0.425 4.775 4.350 0.000 0.000 0.219 18 E C 0.877 177.479 176.600 0.004 0.000 1.060 18 E CA 0.528 56.946 56.400 0.031 0.000 1.291 18 E CB -0.509 29.239 29.700 0.079 0.000 1.265 18 E HN 0.486 nan 8.360 nan 0.000 0.438 19 N N 1.348 119.961 118.700 -0.145 0.000 2.515 19 N HA -0.117 4.623 4.740 0.000 0.000 0.185 19 N C 1.387 176.632 175.510 -0.443 0.000 1.109 19 N CA 0.872 53.680 53.050 -0.403 0.000 0.903 19 N CB 0.213 38.158 38.487 -0.903 0.000 0.969 19 N HN 0.673 nan 8.380 nan 0.000 0.450 20 N N 0.578 119.114 118.700 -0.274 0.000 2.467 20 N HA -0.057 4.683 4.740 0.000 0.000 0.184 20 N C 0.286 175.685 175.510 -0.184 0.000 1.106 20 N CA 0.127 53.013 53.050 -0.273 0.000 0.892 20 N CB 0.022 38.402 38.487 -0.178 0.000 0.969 20 N HN 0.026 nan 8.380 nan 0.000 0.454 21 V N -2.951 116.950 119.914 -0.022 0.000 2.823 21 V HA 0.439 4.559 4.120 0.000 0.000 0.312 21 V C 0.275 176.457 176.094 0.147 0.000 1.072 21 V CA -1.689 60.661 62.300 0.083 0.000 0.937 21 V CB 0.904 32.804 31.823 0.129 0.000 1.013 21 V HN 0.126 nan 8.190 nan 0.000 0.430 22 C N 4.634 124.033 119.300 0.166 0.000 2.611 22 C HA 0.225 4.685 4.460 0.000 0.000 0.416 22 C C 1.659 176.793 174.990 0.239 0.000 1.366 22 C CA 0.307 59.455 59.018 0.216 0.000 1.761 22 C CB -0.961 26.884 27.740 0.175 0.000 2.619 22 C HN 1.012 nan 8.230 nan 0.000 0.606 23 F N 3.321 123.379 119.950 0.181 0.000 2.171 23 F HA -0.051 4.476 4.527 0.000 0.000 0.300 23 F C 2.011 177.911 175.800 0.166 0.000 1.090 23 F CA 2.133 60.246 58.000 0.188 0.000 1.293 23 F CB 0.048 39.199 39.000 0.251 0.000 1.013 23 F HN 0.732 nan 8.300 nan 0.000 0.486 24 E N -0.405 119.883 120.200 0.147 0.000 2.045 24 E HA -0.097 4.253 4.350 0.000 0.000 0.190 24 E C 2.419 179.029 176.600 0.016 0.000 0.968 24 E CA 1.493 57.932 56.400 0.065 0.000 0.813 24 E CB -1.185 28.650 29.700 0.226 0.000 0.780 24 E HN 0.554 nan 8.360 nan 0.000 0.455 25 C N -0.740 118.600 119.300 0.066 0.000 2.926 25 C HA 0.625 5.085 4.460 0.000 0.000 0.272 25 C C 1.749 176.769 174.990 0.050 0.000 1.249 25 C CA 0.349 59.398 59.018 0.051 0.000 1.691 25 C CB -0.218 27.563 27.740 0.068 0.000 1.983 25 C HN 0.536 nan 8.230 nan 0.000 0.615 26 G N 0.997 109.835 108.800 0.064 0.000 2.184 26 G HA2 0.023 3.983 3.960 0.000 0.000 0.264 26 G HA3 0.023 3.983 3.960 0.000 0.000 0.264 26 G C 0.360 175.331 174.900 0.118 0.000 0.975 26 G CA 0.367 45.514 45.100 0.079 0.000 0.642 26 G HN 1.694 nan 8.290 nan 0.000 0.536 27 A N 0.030 122.925 122.820 0.124 0.000 2.566 27 A HA 0.474 4.794 4.320 0.000 0.000 0.245 27 A C 0.309 178.008 177.584 0.192 0.000 1.056 27 A CA 0.298 52.425 52.037 0.151 0.000 0.757 27 A CB 0.035 19.113 19.000 0.131 0.000 0.979 27 A HN 1.404 nan 8.150 nan 0.000 0.508 28 F N 2.993 122.980 119.950 0.062 0.000 2.506 28 F HA 0.260 4.787 4.527 0.000 0.000 0.351 28 F C 1.055 176.898 175.800 0.072 0.000 1.136 28 F CA 0.574 58.607 58.000 0.055 0.000 1.298 28 F CB 0.115 39.137 39.000 0.037 0.000 1.145 28 F HN 0.859 nan 8.300 nan 0.000 0.593 29 N N 3.042 121.281 118.700 -0.768 0.000 2.641 29 N HA -0.145 4.596 4.740 0.000 0.000 0.267 29 N C -2.759 172.681 175.510 -0.116 0.000 1.087 29 N CA 0.314 53.017 53.050 -0.579 0.000 0.731 29 N CB -0.783 37.322 38.487 -0.636 0.000 0.886 29 N HN 0.290 nan 8.380 nan 0.000 0.547 30 P HA 0.075 nan 4.420 nan 0.000 0.276 30 P C -0.341 177.109 177.300 0.250 0.000 1.235 30 P CA 0.116 63.335 63.100 0.199 0.000 0.772 30 P CB 1.023 32.892 31.700 0.281 0.000 0.871 31 Q N 1.407 121.340 119.800 0.221 0.000 2.204 31 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 31 Q C -0.666 175.191 176.000 -0.238 0.000 0.861 31 Q CA 0.360 56.184 55.803 0.034 0.000 0.971 31 Q CB 0.137 28.849 28.738 -0.043 0.000 1.095 31 Q HN 0.563 nan 8.270 nan 0.000 0.486 32 W N 0.037 121.356 121.300 0.031 0.000 2.962 32 W HA 0.564 5.224 4.660 0.000 0.000 0.341 32 W C -0.246 176.187 176.519 -0.143 0.000 1.155 32 W CA -0.891 56.421 57.345 -0.055 0.000 1.165 32 W CB 1.252 30.681 29.460 -0.052 0.000 1.435 32 W HN -0.227 nan 8.180 nan 0.000 0.546 33 V N -1.005 118.920 119.914 0.019 0.000 3.159 33 V HA 0.796 4.916 4.120 0.000 0.000 0.308 33 V C -0.994 175.015 176.094 -0.142 0.000 1.190 33 V CA -1.118 61.068 62.300 -0.190 0.000 1.037 33 V CB 1.631 33.184 31.823 -0.450 0.000 1.060 33 V HN 0.473 nan 8.190 nan 0.000 0.437 34 S N 1.042 116.651 115.700 -0.153 0.000 2.528 34 S HA 0.425 4.895 4.470 0.000 0.000 0.303 34 S C 0.738 175.301 174.600 -0.060 0.000 1.123 34 S CA -0.133 58.021 58.200 -0.076 0.000 1.138 34 S CB 0.705 63.918 63.200 0.021 0.000 0.984 34 S HN 0.899 nan 8.310 nan 0.000 0.474 35 V N 4.899 124.765 119.914 -0.079 0.000 2.278 35 V HA -0.222 3.898 4.120 0.000 0.000 0.251 35 V C 2.600 178.613 176.094 -0.134 0.000 1.062 35 V CA 2.746 65.012 62.300 -0.056 0.000 1.038 35 V CB -1.346 30.486 31.823 0.015 0.000 0.646 35 V HN 0.902 nan 8.190 nan 0.000 0.447 36 T N -0.762 113.665 114.554 -0.211 0.000 2.718 36 T HA -0.283 4.067 4.350 0.000 0.000 0.266 36 T C 1.306 175.477 174.700 -0.880 0.000 1.033 36 T CA 2.556 64.321 62.100 -0.559 0.000 1.151 36 T CB -0.388 68.094 68.868 -0.644 0.000 0.853 36 T HN 0.703 nan 8.240 nan 0.000 0.466 37 Y N -0.817 119.354 120.300 -0.215 0.000 2.563 37 Y HA 0.485 5.035 4.550 0.000 0.000 0.250 37 Y C 1.634 177.453 175.900 -0.134 0.000 1.126 37 Y CA -0.529 57.394 58.100 -0.294 0.000 1.231 37 Y CB 0.221 38.275 38.460 -0.676 0.000 1.288 37 Y HN 0.209 nan 8.280 nan 0.000 0.537 38 G N 2.235 111.024 108.800 -0.018 0.000 2.273 38 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 38 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 38 G C 0.091 175.055 174.900 0.106 0.000 1.047 38 G CA 0.635 45.752 45.100 0.028 0.000 0.869 38 G HN 0.556 nan 8.290 nan 0.000 0.502 39 I N -4.155 116.441 120.570 0.043 0.000 2.577 39 I HA 0.845 5.015 4.170 0.000 0.000 0.305 39 I C -0.141 176.009 176.117 0.056 0.000 0.986 39 I CA -1.891 59.479 61.300 0.116 0.000 1.189 39 I CB 1.054 38.989 38.000 -0.108 0.000 1.355 39 I HN -0.058 nan 8.210 nan 0.000 0.476 40 W N 6.496 127.858 121.300 0.103 0.000 2.376 40 W HA 0.700 5.360 4.660 0.000 0.000 0.312 40 W C -0.389 176.213 176.519 0.140 0.000 1.060 40 W CA -0.586 56.824 57.345 0.108 0.000 1.221 40 W CB 1.308 30.819 29.460 0.086 0.000 1.281 40 W HN 0.433 nan 8.180 nan 0.000 0.456 41 I N 1.702 122.429 120.570 0.262 0.000 2.689 41 I HA 0.669 4.839 4.170 0.000 0.000 0.299 41 I C 0.266 176.520 176.117 0.229 0.000 1.059 41 I CA -1.266 60.154 61.300 0.199 0.000 1.055 41 I CB 1.283 39.292 38.000 0.017 0.000 1.243 41 I HN 0.428 nan 8.210 nan 0.000 0.425 42 C N 4.144 123.554 119.300 0.184 0.000 2.656 42 C HA 0.299 4.759 4.460 0.000 0.000 0.391 42 C C 1.927 176.958 174.990 0.067 0.000 1.300 42 C CA -0.580 58.545 59.018 0.178 0.000 2.302 42 C CB 0.902 28.724 27.740 0.137 0.000 2.655 42 C HN 1.014 nan 8.230 nan 0.000 0.656 43 L N 1.168 122.413 121.223 0.037 0.000 2.051 43 L HA -0.152 4.188 4.340 0.000 0.000 0.214 43 L C 2.563 179.263 176.870 -0.283 0.000 1.076 43 L CA 2.220 56.865 54.840 -0.326 0.000 0.758 43 L CB -1.073 40.960 42.059 -0.043 0.000 0.890 43 L HN 0.930 nan 8.230 nan 0.000 0.433 44 E N -1.201 118.940 120.200 -0.099 0.000 2.051 44 E HA -0.239 4.111 4.350 0.000 0.000 0.192 44 E C 2.184 178.755 176.600 -0.048 0.000 0.991 44 E CA 1.802 58.164 56.400 -0.063 0.000 0.799 44 E CB -0.220 29.478 29.700 -0.004 0.000 0.748 44 E HN 0.666 nan 8.360 nan 0.000 0.449 45 C N 0.510 119.809 119.300 -0.001 0.000 2.435 45 C HA -0.084 4.376 4.460 0.000 0.000 0.279 45 C C 3.120 178.141 174.990 0.053 0.000 1.321 45 C CA 1.007 60.071 59.018 0.077 0.000 1.752 45 C CB -1.019 26.803 27.740 0.138 0.000 1.959 45 C HN 0.541 nan 8.230 nan 0.000 0.500 46 S N 1.353 116.981 115.700 -0.120 0.000 2.399 46 S HA -0.061 4.409 4.470 0.000 0.000 0.231 46 S C 1.941 176.426 174.600 -0.193 0.000 1.022 46 S CA 1.790 59.855 58.200 -0.225 0.000 0.983 46 S CB -0.747 62.109 63.200 -0.573 0.000 0.803 46 S HN 0.580 nan 8.310 nan 0.000 0.480 47 G N 1.806 110.486 108.800 -0.200 0.000 2.404 47 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 47 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 47 G C 1.690 176.560 174.900 -0.050 0.000 1.174 47 G CA 0.455 45.468 45.100 -0.144 0.000 0.780 47 G HN 0.566 nan 8.290 nan 0.000 0.537 48 R N -0.643 119.857 120.500 -0.001 0.000 2.081 48 R HA -0.036 4.304 4.340 0.000 0.000 0.235 48 R C 2.361 178.666 176.300 0.009 0.000 1.131 48 R CA 1.262 57.377 56.100 0.025 0.000 0.960 48 R CB -0.540 29.798 30.300 0.063 0.000 0.856 48 R HN 0.408 nan 8.270 nan 0.000 0.436 49 H N 0.449 119.483 119.070 -0.060 0.000 2.353 49 H HA -0.010 4.546 4.556 0.000 0.000 0.300 49 H C 2.179 177.453 175.328 -0.089 0.000 1.090 49 H CA 1.415 57.405 56.048 -0.096 0.000 1.327 49 H CB 0.193 29.893 29.762 -0.103 0.000 1.383 49 H HN 0.173 nan 8.280 nan 0.000 0.508 50 R N -0.207 120.307 120.500 0.022 0.000 2.105 50 R HA -0.100 4.240 4.340 0.000 0.000 0.239 50 R C 2.568 178.860 176.300 -0.013 0.000 1.135 50 R CA 0.936 57.025 56.100 -0.019 0.000 0.967 50 R CB -0.464 29.800 30.300 -0.060 0.000 0.861 50 R HN 0.276 nan 8.270 nan 0.000 0.442 51 G N 1.077 109.868 108.800 -0.016 0.000 2.448 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 51 G C 1.424 176.320 174.900 -0.006 0.000 1.127 51 G CA 0.336 45.431 45.100 -0.007 0.000 0.766 51 G HN 0.159 nan 8.290 nan 0.000 0.552 52 L N 0.128 121.332 121.223 -0.031 0.000 2.131 52 L HA 0.216 4.556 4.340 0.000 0.000 0.210 52 L C 1.447 178.327 176.870 0.016 0.000 1.092 52 L CA 0.808 55.632 54.840 -0.026 0.000 0.759 52 L CB -0.582 41.409 42.059 -0.114 0.000 0.903 52 L HN 0.426 nan 8.230 nan 0.000 0.435 53 G N -2.822 105.989 108.800 0.020 0.000 2.885 53 G HA2 0.020 3.980 3.960 0.000 0.000 0.685 53 G HA3 0.020 3.980 3.960 0.000 0.000 0.685 53 G C 0.153 175.087 174.900 0.056 0.000 1.216 53 G CA -0.451 44.673 45.100 0.040 0.000 0.790 53 G HN -0.002 nan 8.290 nan 0.000 0.631 54 V N 0.582 120.537 119.914 0.069 0.000 2.453 54 V HA 0.025 4.145 4.120 0.000 0.000 0.252 54 V C 2.852 178.989 176.094 0.071 0.000 1.068 54 V CA 4.248 66.615 62.300 0.113 0.000 1.070 54 V CB -1.437 30.464 31.823 0.129 0.000 0.664 54 V HN 2.417 nan 8.190 nan 0.000 0.461 55 H N -1.172 117.923 119.070 0.043 0.000 2.389 55 H HA 0.180 4.736 4.556 0.000 0.000 0.299 55 H C 2.160 177.509 175.328 0.035 0.000 1.081 55 H CA 1.610 57.672 56.048 0.023 0.000 1.345 55 H CB -0.167 29.624 29.762 0.048 0.000 1.393 55 H HN 0.572 nan 8.280 nan 0.000 0.520 56 L N -0.862 120.406 121.223 0.076 0.000 2.249 56 L HA 0.170 4.510 4.340 0.000 0.000 0.207 56 L C 0.718 177.671 176.870 0.137 0.000 1.090 56 L CA 0.779 55.693 54.840 0.123 0.000 0.802 56 L CB 0.643 42.788 42.059 0.143 0.000 0.947 56 L HN 0.421 nan 8.230 nan 0.000 0.453 57 S N -0.915 114.839 115.700 0.090 0.000 2.652 57 S HA 0.300 4.770 4.470 0.000 0.000 0.273 57 S C -1.413 173.265 174.600 0.130 0.000 1.172 57 S CA -0.562 57.714 58.200 0.126 0.000 1.009 57 S CB 0.732 64.004 63.200 0.120 0.000 1.094 57 S HN 0.039 nan 8.310 nan 0.000 0.471 58 F N 6.703 126.607 119.950 -0.077 0.000 2.303 58 F HA 0.564 5.091 4.527 0.000 0.000 0.368 58 F C -0.423 175.313 175.800 -0.106 0.000 1.105 58 F CA -0.603 57.331 58.000 -0.110 0.000 1.153 58 F CB 0.542 39.441 39.000 -0.169 0.000 1.362 58 F HN 0.310 nan 8.300 nan 0.000 0.511 59 V N 7.252 126.951 119.914 -0.359 0.000 2.461 59 V HA 0.513 4.633 4.120 0.000 0.000 0.275 59 V C 0.125 175.974 176.094 -0.408 0.000 1.047 59 V CA -0.499 61.640 62.300 -0.268 0.000 0.955 59 V CB 0.964 32.724 31.823 -0.106 0.000 0.988 59 V HN 0.573 nan 8.190 nan 0.000 0.471 60 R N 2.371 122.714 120.500 -0.262 0.000 2.771 60 R HA 0.530 4.870 4.340 0.000 0.000 0.274 60 R C -0.645 175.595 176.300 -0.100 0.000 0.987 60 R CA -0.659 55.264 56.100 -0.295 0.000 0.908 60 R CB 2.210 32.105 30.300 -0.674 0.000 1.213 60 R HN 0.636 nan 8.270 nan 0.000 0.468 61 S N 0.467 115.945 115.700 -0.370 0.000 2.499 61 S HA 0.245 4.715 4.470 0.000 0.000 0.279 61 S C 1.420 175.855 174.600 -0.275 0.000 1.219 61 S CA -0.261 57.407 58.200 -0.887 0.000 1.062 61 S CB 1.133 63.610 63.200 -1.206 0.000 0.978 61 S HN 0.561 nan 8.310 nan 0.000 0.489 62 V N 4.093 123.825 119.914 -0.305 0.000 3.186 62 V HA -0.005 4.115 4.120 0.000 0.000 0.270 62 V C 1.948 177.940 176.094 -0.170 0.000 1.149 62 V CA 2.376 64.571 62.300 -0.175 0.000 1.160 62 V CB -1.135 30.581 31.823 -0.179 0.000 0.758 62 V HN 1.043 nan 8.190 nan 0.000 0.516 63 T N -6.702 107.742 114.554 -0.183 0.000 3.029 63 T HA 0.255 4.605 4.350 0.000 0.000 0.256 63 T C 0.912 175.555 174.700 -0.095 0.000 0.914 63 T CA 0.283 62.304 62.100 -0.131 0.000 0.880 63 T CB 0.182 68.971 68.868 -0.131 0.000 1.246 63 T HN 0.181 nan 8.240 nan 0.000 0.523 64 M N 2.282 121.790 119.600 -0.154 0.000 2.771 64 M HA 0.481 4.961 4.480 0.000 0.000 0.341 64 M C -0.992 175.263 176.300 -0.076 0.000 1.226 64 M CA -0.028 55.207 55.300 -0.109 0.000 0.955 64 M CB 0.010 32.529 32.600 -0.134 0.000 1.318 64 M HN 0.195 nan 8.290 nan 0.000 0.514 65 D N 1.385 121.779 120.400 -0.010 0.000 2.879 65 D HA 0.405 5.045 4.640 0.000 0.000 0.236 65 D C -0.204 176.166 176.300 0.117 0.000 1.171 65 D CA 0.023 54.009 54.000 -0.023 0.000 0.868 65 D CB 2.443 43.141 40.800 -0.169 0.000 1.598 65 D HN 0.112 nan 8.370 nan 0.000 0.497 66 K N 1.100 121.525 120.400 0.042 0.000 2.258 66 K HA 0.417 4.737 4.320 0.000 0.000 0.264 66 K C -0.660 175.992 176.600 0.088 0.000 1.007 66 K CA -0.057 56.301 56.287 0.118 0.000 0.941 66 K CB 0.757 33.288 32.500 0.051 0.000 0.966 66 K HN 0.426 nan 8.250 nan 0.000 0.480 67 W N 0.344 121.625 121.300 -0.031 0.000 2.882 67 W HA 0.514 5.174 4.660 0.000 0.000 0.345 67 W C 0.046 176.556 176.519 -0.014 0.000 1.125 67 W CA -0.481 56.850 57.345 -0.023 0.000 1.167 67 W CB 2.136 31.568 29.460 -0.045 0.000 1.431 67 W HN 0.578 nan 8.180 nan 0.000 0.543 68 K N 0.982 121.505 120.400 0.205 0.000 2.208 68 K HA 0.188 4.508 4.320 0.000 0.000 0.247 68 K C 0.228 176.915 176.600 0.146 0.000 0.953 68 K CA -0.799 55.556 56.287 0.114 0.000 0.837 68 K CB 1.802 34.317 32.500 0.026 0.000 1.131 68 K HN 0.320 nan 8.250 nan 0.000 0.431 69 D N 1.542 121.991 120.400 0.082 0.000 2.149 69 D HA -0.170 4.470 4.640 0.000 0.000 0.198 69 D C 1.970 178.303 176.300 0.054 0.000 0.990 69 D CA 1.409 55.447 54.000 0.063 0.000 0.839 69 D CB -0.116 40.701 40.800 0.028 0.000 0.948 69 D HN 0.614 nan 8.370 nan 0.000 0.460 70 I N 0.904 121.490 120.570 0.026 0.000 2.226 70 I HA -0.210 3.960 4.170 0.000 0.000 0.245 70 I C 2.241 178.367 176.117 0.015 0.000 1.100 70 I CA 1.753 63.050 61.300 -0.006 0.000 1.374 70 I CB -1.124 36.848 38.000 -0.046 0.000 1.057 70 I HN 0.031 nan 8.210 nan 0.000 0.413 71 E N 0.416 120.654 120.200 0.064 0.000 2.077 71 E HA -0.178 4.172 4.350 0.000 0.000 0.193 71 E C 2.188 178.974 176.600 0.311 0.000 0.989 71 E CA 1.473 57.948 56.400 0.125 0.000 0.800 71 E CB -0.240 29.491 29.700 0.051 0.000 0.746 71 E HN 0.795 nan 8.360 nan 0.000 0.452 72 L N 0.925 122.335 121.223 0.312 0.000 2.156 72 L HA -0.125 4.215 4.340 0.000 0.000 0.208 72 L C 2.299 179.214 176.870 0.075 0.000 1.095 72 L CA 0.715 55.657 54.840 0.170 0.000 0.770 72 L CB -0.107 41.988 42.059 0.059 0.000 0.914 72 L HN -0.024 nan 8.230 nan 0.000 0.439 73 E N 0.433 120.662 120.200 0.049 0.000 2.150 73 E HA -0.171 4.179 4.350 0.000 0.000 0.193 73 E C 2.124 178.711 176.600 -0.020 0.000 0.985 73 E CA 0.969 57.371 56.400 0.004 0.000 0.814 73 E CB -0.027 29.664 29.700 -0.014 0.000 0.752 73 E HN 0.421 nan 8.360 nan 0.000 0.466 74 K N -0.169 120.220 120.400 -0.019 0.000 2.097 74 K HA -0.017 4.303 4.320 0.000 0.000 0.205 74 K C 2.063 178.640 176.600 -0.037 0.000 1.050 74 K CA 0.910 57.154 56.287 -0.071 0.000 0.938 74 K CB -0.015 32.432 32.500 -0.089 0.000 0.718 74 K HN 0.042 nan 8.250 nan 0.000 0.442 75 M N 1.065 120.689 119.600 0.041 0.000 2.159 75 M HA -0.144 4.337 4.480 0.000 0.000 0.263 75 M C 1.757 178.114 176.300 0.095 0.000 1.063 75 M CA 1.681 57.026 55.300 0.075 0.000 1.110 75 M CB -0.617 32.035 32.600 0.087 0.000 1.374 75 M HN 0.049 nan 8.290 nan 0.000 0.411 76 K N -0.029 120.402 120.400 0.053 0.000 2.025 76 K HA -0.031 4.289 4.320 0.000 0.000 0.207 76 K C 2.095 178.705 176.600 0.017 0.000 1.049 76 K CA 1.456 57.768 56.287 0.042 0.000 0.933 76 K CB -0.224 32.285 32.500 0.016 0.000 0.714 76 K HN 0.282 nan 8.250 nan 0.000 0.438 77 A N 1.434 124.232 122.820 -0.038 0.000 1.969 77 A HA 0.011 4.332 4.320 0.000 0.000 0.218 77 A C 1.554 179.065 177.584 -0.122 0.000 1.169 77 A CA 1.468 53.442 52.037 -0.106 0.000 0.635 77 A CB -0.770 18.118 19.000 -0.186 0.000 0.810 77 A HN 0.380 nan 8.150 nan 0.000 0.445 78 G N -1.866 106.894 108.800 -0.066 0.000 2.504 78 G HA2 0.544 4.504 3.960 0.000 0.000 0.257 78 G HA3 0.544 4.504 3.960 0.000 0.000 0.257 78 G C 0.254 175.277 174.900 0.206 0.000 1.451 78 G CA -0.031 45.101 45.100 0.053 0.000 1.059 78 G HN 1.530 nan 8.290 nan 0.000 0.550 79 G N -2.029 106.945 108.800 0.290 0.000 2.329 79 G HA2 0.149 4.109 3.960 0.000 0.000 0.308 79 G HA3 0.149 4.109 3.960 0.000 0.000 0.308 79 G C 0.085 175.156 174.900 0.286 0.000 1.587 79 G CA -0.012 45.262 45.100 0.291 0.000 0.978 79 G HN 0.444 nan 8.290 nan 0.000 0.685 80 N N 0.139 119.021 118.700 0.303 0.000 2.058 80 N HA -0.070 4.670 4.740 0.000 0.000 0.191 80 N C 2.756 178.489 175.510 0.371 0.000 1.037 80 N CA 2.166 55.445 53.050 0.383 0.000 0.848 80 N CB -0.366 38.364 38.487 0.405 0.000 1.021 80 N HN 0.882 nan 8.380 nan 0.000 0.422 81 A N 1.038 124.005 122.820 0.244 0.000 1.930 81 A HA -0.138 4.182 4.320 0.000 0.000 0.217 81 A C 2.379 180.072 177.584 0.181 0.000 1.175 81 A CA 1.409 53.557 52.037 0.186 0.000 0.627 81 A CB -0.435 18.641 19.000 0.126 0.000 0.815 81 A HN 0.210 nan 8.150 nan 0.000 0.443 82 K N -1.110 119.416 120.400 0.210 0.000 2.002 82 K HA -0.098 4.222 4.320 0.000 0.000 0.209 82 K C 1.893 178.558 176.600 0.107 0.000 1.048 82 K CA 1.392 57.827 56.287 0.246 0.000 0.930 82 K CB -1.119 31.605 32.500 0.373 0.000 0.714 82 K HN 0.620 nan 8.250 nan 0.000 0.438 83 F N 1.726 121.488 119.950 -0.312 0.000 2.134 83 F HA -0.026 4.501 4.527 0.000 0.000 0.299 83 F C 2.446 178.143 175.800 -0.172 0.000 1.097 83 F CA 1.179 58.701 58.000 -0.796 0.000 1.264 83 F CB -0.537 38.035 39.000 -0.714 0.000 1.001 83 F HN 0.006 nan 8.300 nan 0.000 0.479 84 R N 0.306 120.900 120.500 0.156 0.000 2.070 84 R HA -0.152 4.188 4.340 0.000 0.000 0.233 84 R C 2.268 178.534 176.300 -0.057 0.000 1.137 84 R CA 2.012 58.159 56.100 0.077 0.000 0.945 84 R CB -0.561 29.827 30.300 0.147 0.000 0.845 84 R HN 0.208 nan 8.270 nan 0.000 0.430 85 E N -0.152 120.057 120.200 0.016 0.000 2.153 85 E HA -0.188 4.162 4.350 0.000 0.000 0.194 85 E C 1.444 178.056 176.600 0.019 0.000 0.988 85 E CA 1.322 57.725 56.400 0.005 0.000 0.811 85 E CB -0.500 29.242 29.700 0.070 0.000 0.746 85 E HN 0.504 nan 8.360 nan 0.000 0.466 86 F N 0.635 120.541 119.950 -0.074 0.000 2.084 86 F HA -0.012 4.515 4.527 0.000 0.000 0.296 86 F C 2.041 177.799 175.800 -0.069 0.000 1.111 86 F CA 1.425 59.419 58.000 -0.009 0.000 1.224 86 F CB -0.313 38.714 39.000 0.045 0.000 0.991 86 F HN 0.048 nan 8.300 nan 0.000 0.471 87 L N 0.293 121.462 121.223 -0.090 0.000 2.042 87 L HA -0.257 4.083 4.340 0.000 0.000 0.210 87 L C 2.343 178.861 176.870 -0.587 0.000 1.076 87 L CA 1.897 56.612 54.840 -0.208 0.000 0.749 87 L CB -0.777 41.178 42.059 -0.173 0.000 0.893 87 L HN 0.192 nan 8.230 nan 0.000 0.432 88 E N -0.542 119.218 120.200 -0.733 0.000 2.265 88 E HA -0.148 4.202 4.350 0.000 0.000 0.196 88 E C 1.323 177.634 176.600 -0.481 0.000 0.996 88 E CA 1.133 57.005 56.400 -0.879 0.000 0.832 88 E CB 0.021 29.396 29.700 -0.541 0.000 0.756 88 E HN 0.440 nan 8.360 nan 0.000 0.491 89 S N 0.703 116.192 115.700 -0.351 0.000 2.577 89 S HA 0.183 4.653 4.470 0.000 0.000 0.239 89 S C -0.050 174.386 174.600 -0.273 0.000 1.236 89 S CA -0.604 57.450 58.200 -0.243 0.000 1.233 89 S CB 0.299 63.399 63.200 -0.166 0.000 0.908 89 S HN -0.067 nan 8.310 nan 0.000 0.493 90 Q N 0.078 119.741 119.800 -0.228 0.000 2.389 90 Q HA 0.474 4.814 4.340 0.000 0.000 0.277 90 Q C 0.991 176.980 176.000 -0.019 0.000 1.082 90 Q CA -0.059 55.666 55.803 -0.130 0.000 0.810 90 Q CB 1.647 30.319 28.738 -0.110 0.000 1.374 90 Q HN 0.460 nan 8.270 nan 0.000 0.422 91 E N 1.879 122.089 120.200 0.015 0.000 2.047 91 E HA -0.187 4.163 4.350 0.000 0.000 0.191 91 E C 0.974 177.605 176.600 0.052 0.000 0.987 91 E CA 1.949 58.368 56.400 0.033 0.000 0.799 91 E CB -0.441 29.284 29.700 0.043 0.000 0.752 91 E HN 0.759 nan 8.360 nan 0.000 0.449 92 D N -1.184 119.282 120.400 0.109 0.000 2.371 92 D HA -0.099 4.541 4.640 0.000 0.000 0.221 92 D C 0.549 176.889 176.300 0.067 0.000 0.986 92 D CA -0.124 53.971 54.000 0.160 0.000 0.899 92 D CB -0.884 40.089 40.800 0.289 0.000 0.902 92 D HN 0.485 nan 8.370 nan 0.000 0.530 93 Y N 1.849 122.026 120.300 -0.205 0.000 2.717 93 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 93 Y C -0.555 174.780 175.900 -0.941 0.000 1.217 93 Y CA -0.032 57.678 58.100 -0.649 0.000 1.506 93 Y CB 0.466 38.694 38.460 -0.387 0.000 1.268 93 Y HN -0.230 nan 8.280 nan 0.000 0.561 94 D N 8.521 127.433 120.400 -2.480 0.000 2.542 94 D HA 0.288 4.928 4.640 0.000 0.000 0.252 94 D C -2.170 172.962 176.300 -1.946 0.000 1.222 94 D CA -2.318 50.450 54.000 -2.054 0.000 0.895 94 D CB 1.929 41.619 40.800 -1.851 0.000 1.207 94 D HN 0.317 nan 8.370 nan 0.000 0.558 95 P HA 0.004 nan 4.420 nan 0.000 0.230 95 P C 0.746 177.800 177.300 -0.409 0.000 1.158 95 P CA 0.309 62.969 63.100 -0.733 0.000 0.769 95 P CB 0.194 31.694 31.700 -0.334 0.000 0.807 96 C N -1.975 117.005 119.300 -0.532 0.000 2.754 96 C HA 0.227 4.687 4.460 0.000 0.000 0.276 96 C C 1.042 175.881 174.990 -0.251 0.000 1.264 96 C CA -1.042 57.763 59.018 -0.354 0.000 1.700 96 C CB -1.955 25.416 27.740 -0.615 0.000 1.885 96 C HN 0.227 nan 8.230 nan 0.000 0.607 97 W N 3.011 124.108 121.300 -0.338 0.000 2.231 97 W HA 0.213 4.873 4.660 0.000 0.000 0.341 97 W C 1.037 177.492 176.519 -0.107 0.000 1.298 97 W CA 0.085 57.290 57.345 -0.234 0.000 1.266 97 W CB 0.296 29.604 29.460 -0.252 0.000 1.172 97 W HN 0.341 nan 8.180 nan 0.000 0.568 98 S N 2.893 118.701 115.700 0.181 0.000 2.617 98 S HA 0.131 4.601 4.470 0.000 0.000 0.269 98 S C 0.950 175.587 174.600 0.061 0.000 1.292 98 S CA -0.758 57.519 58.200 0.128 0.000 1.010 98 S CB 1.299 64.572 63.200 0.122 0.000 0.944 98 S HN 0.478 nan 8.310 nan 0.000 0.536 99 L N 1.473 122.745 121.223 0.082 0.000 2.021 99 L HA -0.204 4.136 4.340 0.000 0.000 0.215 99 L C 2.955 179.876 176.870 0.085 0.000 1.074 99 L CA 2.259 57.164 54.840 0.107 0.000 0.760 99 L CB -0.687 41.447 42.059 0.126 0.000 0.889 99 L HN 0.997 nan 8.230 nan 0.000 0.433 100 Q N -0.657 119.172 119.800 0.050 0.000 2.077 100 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 100 Q C 1.979 177.958 176.000 -0.036 0.000 0.989 100 Q CA 2.328 58.152 55.803 0.034 0.000 0.853 100 Q CB -0.110 28.651 28.738 0.039 0.000 0.907 100 Q HN 0.811 nan 8.270 nan 0.000 0.418 101 E N -0.616 119.507 120.200 -0.128 0.000 2.318 101 E HA -0.106 4.244 4.350 0.000 0.000 0.193 101 E C 1.787 177.887 176.600 -0.833 0.000 0.998 101 E CA 0.370 56.596 56.400 -0.290 0.000 0.859 101 E CB -0.130 29.488 29.700 -0.137 0.000 0.812 101 E HN 0.157 nan 8.360 nan 0.000 0.492 102 K N 0.658 120.531 120.400 -0.877 0.000 2.097 102 K HA -0.135 4.185 4.320 0.000 0.000 0.205 102 K C 1.179 177.136 176.600 -1.072 0.000 1.050 102 K CA 1.219 56.715 56.287 -1.317 0.000 0.938 102 K CB -0.069 32.002 32.500 -0.715 0.000 0.718 102 K HN 0.226 nan 8.250 nan 0.000 0.442 103 Y N 0.193 120.294 120.300 -0.332 0.000 2.517 103 Y HA 0.075 4.625 4.550 0.000 0.000 0.281 103 Y C 1.728 177.592 175.900 -0.060 0.000 1.125 103 Y CA 0.140 58.148 58.100 -0.154 0.000 1.283 103 Y CB 0.284 38.685 38.460 -0.097 0.000 1.042 103 Y HN 0.121 nan 8.280 nan 0.000 0.547 104 N N 0.038 118.746 118.700 0.012 0.000 2.446 104 N HA -0.044 4.696 4.740 0.000 0.000 0.179 104 N C 0.728 176.421 175.510 0.305 0.000 1.054 104 N CA 0.619 53.795 53.050 0.209 0.000 0.905 104 N CB -0.152 38.422 38.487 0.144 0.000 0.973 104 N HN 0.222 nan 8.380 nan 0.000 0.448 105 S N -0.059 115.614 115.700 -0.046 0.000 2.572 105 S HA 0.220 4.690 4.470 0.000 0.000 0.267 105 S C 1.606 176.249 174.600 0.072 0.000 1.361 105 S CA 0.187 58.394 58.200 0.012 0.000 1.009 105 S CB 1.233 64.186 63.200 -0.413 0.000 0.888 105 S HN 0.401 nan 8.310 nan 0.000 0.553 106 R N 1.310 121.949 120.500 0.231 0.000 2.090 106 R HA 0.251 4.591 4.340 0.000 0.000 0.228 106 R C 2.784 179.156 176.300 0.120 0.000 1.110 106 R CA 1.827 58.006 56.100 0.132 0.000 0.973 106 R CB -1.968 28.569 30.300 0.396 0.000 0.869 106 R HN 1.172 nan 8.270 nan 0.000 0.440 107 A N 0.809 123.783 122.820 0.256 0.000 1.978 107 A HA 0.200 4.520 4.320 0.000 0.000 0.220 107 A C 2.737 180.622 177.584 0.502 0.000 1.170 107 A CA 1.890 54.162 52.037 0.392 0.000 0.636 107 A CB -0.660 18.578 19.000 0.397 0.000 0.810 107 A HN 0.879 nan 8.150 nan 0.000 0.448 108 A N -0.319 122.656 122.820 0.259 0.000 1.874 108 A HA 0.308 4.628 4.320 0.000 0.000 0.214 108 A C 2.496 180.200 177.584 0.201 0.000 1.189 108 A CA 1.616 53.851 52.037 0.330 0.000 0.615 108 A CB -1.011 18.062 19.000 0.121 0.000 0.830 108 A HN 1.019 nan 8.150 nan 0.000 0.443 109 A N -0.082 122.616 122.820 -0.204 0.000 1.940 109 A HA -0.077 4.243 4.320 0.000 0.000 0.219 109 A C 2.168 179.700 177.584 -0.086 0.000 1.176 109 A CA 1.574 53.350 52.037 -0.435 0.000 0.631 109 A CB -0.609 17.699 19.000 -1.155 0.000 0.814 109 A HN 0.476 nan 8.150 nan 0.000 0.446 110 L N -2.635 118.671 121.223 0.138 0.000 2.027 110 L HA -0.109 4.231 4.340 0.000 0.000 0.206 110 L C 2.466 179.333 176.870 -0.005 0.000 1.074 110 L CA 1.469 56.504 54.840 0.325 0.000 0.745 110 L CB -0.548 41.923 42.059 0.688 0.000 0.898 110 L HN 0.435 nan 8.230 nan 0.000 0.433 111 F N 0.583 120.396 119.950 -0.229 0.000 2.234 111 F HA -0.153 4.374 4.527 0.000 0.000 0.299 111 F C 2.746 178.242 175.800 -0.506 0.000 1.087 111 F CA 1.227 58.859 58.000 -0.613 0.000 1.340 111 F CB -0.186 38.586 39.000 -0.381 0.000 1.031 111 F HN -0.115 nan 8.300 nan 0.000 0.500 112 R N 0.002 120.367 120.500 -0.227 0.000 2.094 112 R HA -0.247 4.093 4.340 0.000 0.000 0.239 112 R C 1.948 177.981 176.300 -0.445 0.000 1.137 112 R CA 2.237 58.089 56.100 -0.414 0.000 0.943 112 R CB -0.809 29.317 30.300 -0.291 0.000 0.850 112 R HN 0.316 nan 8.270 nan 0.000 0.433 113 D N -0.046 120.148 120.400 -0.344 0.000 2.117 113 D HA -0.155 4.485 4.640 0.000 0.000 0.198 113 D C 1.907 177.835 176.300 -0.620 0.000 0.982 113 D CA 1.235 55.077 54.000 -0.264 0.000 0.828 113 D CB 0.128 40.967 40.800 0.065 0.000 0.967 113 D HN 0.061 nan 8.370 nan 0.000 0.464 114 K N -0.205 119.434 120.400 -1.269 0.000 2.057 114 K HA -0.109 4.211 4.320 0.000 0.000 0.207 114 K C 1.913 177.881 176.600 -1.053 0.000 1.049 114 K CA 0.977 56.137 56.287 -1.879 0.000 0.931 114 K CB -0.075 31.065 32.500 -2.268 0.000 0.714 114 K HN 0.023 nan 8.250 nan 0.000 0.440 115 V N 0.692 120.027 119.914 -0.964 0.000 2.295 115 V HA -0.228 3.892 4.120 0.000 0.000 0.246 115 V C 2.314 178.138 176.094 -0.450 0.000 1.049 115 V CA 1.529 63.413 62.300 -0.692 0.000 1.024 115 V CB -0.104 31.307 31.823 -0.687 0.000 0.648 115 V HN 0.186 nan 8.190 nan 0.000 0.447 116 V N 0.043 119.713 119.914 -0.408 0.000 2.287 116 V HA -0.282 3.838 4.120 0.000 0.000 0.248 116 V C 2.648 178.620 176.094 -0.203 0.000 1.053 116 V CA 2.176 64.316 62.300 -0.267 0.000 1.027 116 V CB -0.989 30.700 31.823 -0.223 0.000 0.646 116 V HN 0.576 nan 8.190 nan 0.000 0.447 117 A N -0.323 122.367 122.820 -0.217 0.000 1.845 117 A HA -0.160 4.160 4.320 0.000 0.000 0.215 117 A C 2.167 179.690 177.584 -0.102 0.000 1.195 117 A CA 1.889 53.868 52.037 -0.096 0.000 0.616 117 A CB -0.635 18.386 19.000 0.034 0.000 0.832 117 A HN 0.490 nan 8.150 nan 0.000 0.443 118 L N -0.707 120.411 121.223 -0.175 0.000 2.131 118 L HA -0.179 4.161 4.340 0.000 0.000 0.210 118 L C 2.974 179.780 176.870 -0.108 0.000 1.092 118 L CA 0.915 55.677 54.840 -0.129 0.000 0.759 118 L CB -0.482 41.471 42.059 -0.176 0.000 0.903 118 L HN 0.454 nan 8.230 nan 0.000 0.435 119 A N -0.409 122.330 122.820 -0.135 0.000 2.015 119 A HA -0.159 4.161 4.320 0.000 0.000 0.219 119 A C 2.062 179.604 177.584 -0.070 0.000 1.163 119 A CA 1.178 53.155 52.037 -0.100 0.000 0.646 119 A CB -0.268 18.661 19.000 -0.119 0.000 0.806 119 A HN 0.423 nan 8.150 nan 0.000 0.448 120 E N -1.371 118.787 120.200 -0.071 0.000 2.489 120 E HA 0.228 4.578 4.350 0.000 0.000 0.193 120 E C 1.061 177.643 176.600 -0.030 0.000 1.057 120 E CA 0.232 56.603 56.400 -0.048 0.000 0.866 120 E CB -0.115 29.557 29.700 -0.047 0.000 0.916 120 E HN 0.710 nan 8.360 nan 0.000 0.500 121 G N 0.807 109.588 108.800 -0.030 0.000 2.153 121 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 121 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 121 G C 0.402 175.301 174.900 -0.002 0.000 0.994 121 G CA 0.473 45.564 45.100 -0.016 0.000 0.698 121 G HN 0.461 nan 8.290 nan 0.000 0.521 122 R N -0.469 120.033 120.500 0.003 0.000 2.500 122 R HA 0.875 5.215 4.340 0.000 0.000 0.275 122 R C 0.281 176.615 176.300 0.056 0.000 1.051 122 R CA 1.150 57.266 56.100 0.028 0.000 1.088 122 R CB -0.048 30.274 30.300 0.037 0.000 1.063 122 R HN 1.880 nan 8.270 nan 0.000 0.511 123 E N 0.601 120.841 120.200 0.067 0.000 2.313 123 E HA 0.466 4.816 4.350 0.000 0.000 0.276 123 E C -1.054 175.642 176.600 0.161 0.000 1.031 123 E CA -0.569 55.886 56.400 0.092 0.000 0.857 123 E CB 0.803 30.537 29.700 0.055 0.000 1.040 123 E HN 0.747 nan 8.360 nan 0.000 0.408 124 W N 1.523 122.809 121.300 -0.023 0.000 2.573 124 W HA 0.593 5.253 4.660 0.000 0.000 0.326 124 W C 0.180 176.702 176.519 0.006 0.000 1.049 124 W CA -0.116 57.215 57.345 -0.023 0.000 1.220 124 W CB 1.531 30.957 29.460 -0.056 0.000 1.373 124 W HN 0.746 nan 8.180 nan 0.000 0.507 125 S N 3.570 118.886 115.700 -0.641 0.000 2.433 125 S HA 0.528 4.998 4.470 0.000 0.000 0.310 125 S C 0.916 174.801 174.600 -1.191 0.000 1.097 125 S CA -0.166 57.655 58.200 -0.632 0.000 1.103 125 S CB 0.708 63.688 63.200 -0.367 0.000 0.992 125 S HN 1.360 nan 8.310 nan 0.000 0.469 126 L N 1.486 122.220 121.223 -0.816 0.000 2.191 126 L HA 0.400 4.740 4.340 0.000 0.000 0.212 126 L C 1.486 178.159 176.870 -0.329 0.000 1.103 126 L CA 2.213 56.684 54.840 -0.614 0.000 0.769 126 L CB -2.240 39.781 42.059 -0.063 0.000 0.908 126 L HN 1.007 nan 8.230 nan 0.000 0.438 135 T N 5.519 119.747 114.554 -0.542 0.000 2.781 135 T HA 0.592 4.942 4.350 0.000 0.000 0.305 135 T C -2.391 171.841 174.700 -0.780 0.000 1.001 135 T CA -1.457 60.365 62.100 -0.463 0.000 0.950 135 T CB 0.727 69.432 68.868 -0.271 0.000 0.955 135 T HN 0.019 nan 8.240 nan 0.000 0.471 136 P HA 0.389 nan 4.420 nan 0.000 0.271 136 P C -2.101 175.120 177.300 -0.131 0.000 1.216 136 P CA -0.820 62.177 63.100 -0.172 0.000 0.771 136 P CB 0.070 31.873 31.700 0.171 0.000 0.864 147 E N -0.155 120.034 120.200 -0.019 0.000 2.442 147 E HA 0.477 4.827 4.350 0.000 0.000 0.262 147 E C 0.453 177.033 176.600 -0.034 0.000 1.004 147 E CA 0.939 57.328 56.400 -0.019 0.000 0.928 147 E CB 0.416 30.111 29.700 -0.007 0.000 0.937 147 E HN 1.483 nan 8.360 nan 0.000 0.446 148 M N 2.500 122.074 119.600 -0.043 0.000 3.200 148 M HA 0.242 4.722 4.480 0.000 0.000 0.335 148 M C -0.624 175.604 176.300 -0.121 0.000 1.446 148 M CA -0.148 55.108 55.300 -0.072 0.000 0.691 148 M CB 0.608 33.179 32.600 -0.048 0.000 1.409 148 M HN 0.408 nan 8.290 nan 0.000 0.488 149 R N 1.656 122.102 120.500 -0.090 0.000 2.291 149 R HA 0.379 4.719 4.340 0.000 0.000 0.333 149 R C -0.918 175.290 176.300 -0.153 0.000 1.082 149 R CA 0.108 56.154 56.100 -0.091 0.000 0.948 149 R CB -0.105 30.191 30.300 -0.007 0.000 1.009 149 R HN 0.529 nan 8.270 nan 0.000 0.460 150 I N 4.055 124.442 120.570 -0.305 0.000 2.378 150 I HA 0.183 4.353 4.170 0.000 0.000 0.291 150 I C -0.360 175.607 176.117 -0.251 0.000 0.992 150 I CA -0.969 60.112 61.300 -0.365 0.000 1.154 150 I CB 1.691 39.264 38.000 -0.711 0.000 1.315 150 I HN 0.273 nan 8.210 nan 0.000 0.448 151 L N 8.146 129.276 121.223 -0.156 0.000 2.262 151 L HA 0.571 4.911 4.340 0.000 0.000 0.288 151 L C -0.615 176.131 176.870 -0.205 0.000 1.035 151 L CA -0.184 54.550 54.840 -0.175 0.000 0.820 151 L CB 1.064 43.061 42.059 -0.104 0.000 1.204 151 L HN 0.685 nan 8.230 nan 0.000 0.424 152 M N 7.653 127.124 119.600 -0.216 0.000 2.114 152 M HA 0.691 5.171 4.480 0.000 0.000 0.332 152 M C -1.398 174.688 176.300 -0.357 0.000 1.014 152 M CA -0.530 54.669 55.300 -0.168 0.000 0.956 152 M CB 1.030 33.654 32.600 0.039 0.000 1.551 152 M HN 0.536 nan 8.290 nan 0.000 0.427 153 V N 2.013 121.690 119.914 -0.395 0.000 3.141 153 V HA 1.141 5.261 4.120 0.000 0.000 0.312 153 V C -0.297 175.406 176.094 -0.651 0.000 1.157 153 V CA -0.030 61.958 62.300 -0.521 0.000 1.041 153 V CB 1.348 32.820 31.823 -0.585 0.000 1.071 153 V HN 1.045 nan 8.190 nan 0.000 0.441 154 G N 0.063 108.491 108.800 -0.620 0.000 2.315 154 G HA2 0.419 4.379 3.960 0.000 0.000 0.294 154 G HA3 0.419 4.379 3.960 0.000 0.000 0.294 154 G C -1.435 173.296 174.900 -0.282 0.000 1.300 154 G CA -0.828 43.772 45.100 -0.834 0.000 0.843 154 G HN 0.942 nan 8.290 nan 0.000 0.527 155 L N 1.140 122.273 121.223 -0.149 0.000 2.474 155 L HA 0.256 4.596 4.340 0.000 0.000 0.259 155 L C 0.941 177.801 176.870 -0.017 0.000 1.232 155 L CA -0.659 54.180 54.840 -0.002 0.000 0.821 155 L CB 0.285 42.373 42.059 0.048 0.000 1.108 155 L HN 0.785 nan 8.230 nan 0.000 0.495 156 D N 1.021 121.437 120.400 0.027 0.000 2.423 156 D HA 0.110 4.750 4.640 0.000 0.000 0.238 156 D C 0.586 176.888 176.300 0.003 0.000 1.142 156 D CA 0.395 54.409 54.000 0.022 0.000 0.884 156 D CB 1.188 42.015 40.800 0.045 0.000 1.199 156 D HN 0.787 nan 8.370 nan 0.000 0.438 157 A N 1.005 123.821 122.820 -0.007 0.000 2.899 157 A HA -0.186 4.134 4.320 0.000 0.000 0.257 157 A C 1.576 179.145 177.584 -0.026 0.000 1.335 157 A CA 1.305 53.334 52.037 -0.013 0.000 0.924 157 A CB -2.040 16.959 19.000 -0.003 0.000 1.105 157 A HN 1.130 nan 8.150 nan 0.000 0.765 158 A N -1.763 121.030 122.820 -0.045 0.000 2.014 158 A HA 0.448 4.768 4.320 0.000 0.000 0.218 158 A C 2.582 180.129 177.584 -0.061 0.000 1.163 158 A CA 2.212 54.212 52.037 -0.061 0.000 0.652 158 A CB -0.413 18.517 19.000 -0.117 0.000 0.808 158 A HN 2.696 nan 8.150 nan 0.000 0.449 159 G N -1.484 107.277 108.800 -0.064 0.000 2.318 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.172 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.172 159 G C 0.947 175.800 174.900 -0.078 0.000 1.002 159 G CA 0.488 45.546 45.100 -0.071 0.000 0.697 159 G HN 0.358 nan 8.290 nan 0.000 0.483 160 K N 0.321 120.677 120.400 -0.074 0.000 2.052 160 K HA -0.203 4.117 4.320 0.000 0.000 0.215 160 K C 2.497 179.056 176.600 -0.068 0.000 1.053 160 K CA 2.310 58.556 56.287 -0.069 0.000 0.934 160 K CB -0.521 31.930 32.500 -0.082 0.000 0.717 160 K HN 0.428 nan 8.250 nan 0.000 0.450 161 T N 0.514 115.032 114.554 -0.059 0.000 2.788 161 T HA -0.108 4.242 4.350 0.000 0.000 0.268 161 T C 1.994 176.653 174.700 -0.069 0.000 1.044 161 T CA 1.780 63.847 62.100 -0.055 0.000 1.139 161 T CB -0.462 68.383 68.868 -0.039 0.000 0.867 161 T HN 0.291 nan 8.240 nan 0.000 0.454 162 T N 2.309 116.818 114.554 -0.074 0.000 2.708 162 T HA 0.033 4.383 4.350 0.000 0.000 0.266 162 T C 2.011 176.643 174.700 -0.114 0.000 1.037 162 T CA 0.946 62.996 62.100 -0.083 0.000 1.146 162 T CB -0.447 68.373 68.868 -0.079 0.000 0.865 162 T HN 0.326 nan 8.240 nan 0.000 0.435 163 I N 0.381 120.866 120.570 -0.142 0.000 2.142 163 I HA -0.144 4.026 4.170 0.000 0.000 0.240 163 I C 2.320 178.316 176.117 -0.201 0.000 1.078 163 I CA 0.894 62.076 61.300 -0.197 0.000 1.343 163 I CB -0.383 37.499 38.000 -0.197 0.000 1.046 163 I HN 0.123 nan 8.210 nan 0.000 0.405 164 L N 0.171 121.294 121.223 -0.166 0.000 1.989 164 L HA -0.281 4.059 4.340 0.000 0.000 0.211 164 L C 2.890 179.670 176.870 -0.150 0.000 1.071 164 L CA 2.690 57.419 54.840 -0.185 0.000 0.749 164 L CB -1.292 40.700 42.059 -0.113 0.000 0.890 164 L HN 0.463 nan 8.230 nan 0.000 0.431 165 Y N -1.390 118.847 120.300 -0.104 0.000 2.181 165 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 165 Y C 2.580 178.434 175.900 -0.076 0.000 1.146 165 Y CA 2.211 60.265 58.100 -0.077 0.000 1.164 165 Y CB -0.859 37.567 38.460 -0.057 0.000 0.982 165 Y HN 0.121 nan 8.280 nan 0.000 0.515 166 K N 0.180 120.527 120.400 -0.088 0.000 2.152 166 K HA -0.120 4.200 4.320 0.000 0.000 0.206 166 K C 2.064 178.648 176.600 -0.027 0.000 1.048 166 K CA 1.271 57.521 56.287 -0.061 0.000 0.933 166 K CB -0.584 31.864 32.500 -0.086 0.000 0.721 166 K HN 0.677 nan 8.250 nan 0.000 0.447 167 L N 0.771 121.940 121.223 -0.089 0.000 2.127 167 L HA -0.187 4.153 4.340 0.000 0.000 0.211 167 L C 1.024 177.895 176.870 0.000 0.000 1.089 167 L CA 0.906 55.716 54.840 -0.050 0.000 0.757 167 L CB -0.412 41.510 42.059 -0.229 0.000 0.899 167 L HN -0.035 nan 8.230 nan 0.000 0.434 168 K N -0.496 119.877 120.400 -0.046 0.000 3.077 168 K HA -0.203 4.117 4.320 0.000 0.000 0.264 168 K C 0.813 177.361 176.600 -0.086 0.000 1.008 168 K CA 0.945 57.199 56.287 -0.055 0.000 0.740 168 K CB -2.360 30.115 32.500 -0.041 0.000 1.273 168 K HN 0.340 nan 8.250 nan 0.000 0.477 169 L N -1.706 119.467 121.223 -0.083 0.000 2.162 169 L HA 0.330 4.670 4.340 0.000 0.000 0.205 169 L C 1.160 177.973 176.870 -0.096 0.000 1.086 169 L CA 2.410 57.199 54.840 -0.086 0.000 0.778 169 L CB 0.206 42.261 42.059 -0.007 0.000 0.928 169 L HN 0.685 nan 8.230 nan 0.000 0.446 170 G N -1.664 107.110 108.800 -0.044 0.000 2.348 170 G HA2 0.107 4.067 3.960 0.000 0.000 0.296 170 G HA3 0.107 4.067 3.960 0.000 0.000 0.296 170 G C -1.555 173.344 174.900 -0.002 0.000 1.258 170 G CA -0.459 44.634 45.100 -0.012 0.000 0.868 170 G HN -0.014 nan 8.290 nan 0.000 0.488 171 E N -0.044 120.166 120.200 0.016 0.000 2.316 171 E HA 0.351 4.701 4.350 0.000 0.000 0.275 171 E C -0.250 176.364 176.600 0.024 0.000 1.029 171 E CA -0.395 56.014 56.400 0.015 0.000 0.871 171 E CB 0.520 30.232 29.700 0.019 0.000 1.022 171 E HN 0.296 nan 8.360 nan 0.000 0.418 172 I N 4.948 125.526 120.570 0.013 0.000 2.337 172 I HA 0.077 4.247 4.170 0.000 0.000 0.291 172 I C -0.483 175.647 176.117 0.023 0.000 1.046 172 I CA -0.573 60.736 61.300 0.016 0.000 1.324 172 I CB 1.176 39.175 38.000 -0.001 0.000 1.409 172 I HN 0.277 nan 8.210 nan 0.000 0.494 173 V N 5.977 125.912 119.914 0.035 0.000 2.328 173 V HA 0.211 4.331 4.120 0.000 0.000 0.278 173 V C 0.317 176.426 176.094 0.025 0.000 1.021 173 V CA -0.468 61.855 62.300 0.038 0.000 0.838 173 V CB 1.289 33.145 31.823 0.056 0.000 0.999 173 V HN 0.708 nan 8.190 nan 0.000 0.447 174 T N 4.307 118.869 114.554 0.014 0.000 2.817 174 T HA 0.532 4.882 4.350 0.000 0.000 0.293 174 T C 0.267 174.959 174.700 -0.014 0.000 0.964 174 T CA -0.293 61.801 62.100 -0.009 0.000 1.085 174 T CB 0.859 69.723 68.868 -0.008 0.000 0.921 174 T HN 0.856 nan 8.240 nan 0.000 0.502 175 T N 0.373 114.896 114.554 -0.051 0.000 2.912 175 T HA 0.695 5.045 4.350 0.000 0.000 0.299 175 T C -0.610 174.008 174.700 -0.137 0.000 1.052 175 T CA -0.814 61.248 62.100 -0.063 0.000 0.996 175 T CB 1.071 69.923 68.868 -0.026 0.000 1.070 175 T HN 0.326 nan 8.240 nan 0.000 0.465 176 I N 3.688 124.193 120.570 -0.108 0.000 2.555 176 I HA 0.329 4.500 4.170 0.000 0.000 0.275 176 I C -1.889 174.185 176.117 -0.073 0.000 1.082 176 I CA -2.092 59.139 61.300 -0.116 0.000 1.167 176 I CB 1.845 39.813 38.000 -0.054 0.000 1.312 176 I HN 0.489 nan 8.210 nan 0.000 0.493 177 P HA -0.017 nan 4.420 nan 0.000 0.223 177 P C 0.379 177.730 177.300 0.086 0.000 1.151 177 P CA 0.901 64.012 63.100 0.019 0.000 0.787 177 P CB 0.312 32.077 31.700 0.109 0.000 0.788 178 T N -1.714 112.927 114.554 0.145 0.000 2.942 178 T HA 0.410 4.760 4.350 0.000 0.000 0.327 178 T C -1.154 173.622 174.700 0.127 0.000 1.360 178 T CA -0.916 61.262 62.100 0.129 0.000 1.055 178 T CB 0.427 69.372 68.868 0.128 0.000 1.261 178 T HN -0.344 nan 8.240 nan 0.000 0.485 179 I N 3.844 124.461 120.570 0.077 0.000 2.906 179 I HA 0.290 4.460 4.170 0.000 0.000 0.301 179 I C 1.823 177.995 176.117 0.092 0.000 1.221 179 I CA 1.869 63.207 61.300 0.064 0.000 1.435 179 I CB -0.102 37.922 38.000 0.039 0.000 1.345 179 I HN 1.059 nan 8.210 nan 0.000 0.558 180 G N 4.969 113.825 108.800 0.093 0.000 2.320 180 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 180 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 180 G C 0.344 175.360 174.900 0.194 0.000 1.033 180 G CA -0.069 45.100 45.100 0.116 0.000 0.620 180 G HN 0.560 nan 8.290 nan 0.000 0.517 181 F N 3.052 123.017 119.950 0.026 0.000 2.413 181 F HA 0.704 5.231 4.527 -0.000 0.000 0.359 181 F C 0.001 175.800 175.800 -0.001 0.000 1.122 181 F CA -2.078 55.932 58.000 0.017 0.000 1.160 181 F CB 0.362 39.369 39.000 0.011 0.000 1.146 181 F HN 0.116 nan 8.300 nan 0.000 0.514 182 N N 4.844 123.475 118.700 -0.116 0.000 2.446 182 N HA 0.527 5.267 4.740 0.000 0.000 0.265 182 N C -1.754 173.587 175.510 -0.283 0.000 0.975 182 N CA -0.414 52.520 53.050 -0.193 0.000 0.928 182 N CB 1.380 39.849 38.487 -0.030 0.000 1.160 182 N HN 0.285 nan 8.380 nan 0.000 0.495 183 V N 2.441 122.132 119.914 -0.371 0.000 2.417 183 V HA 0.410 4.530 4.120 0.000 0.000 0.291 183 V C -0.181 175.846 176.094 -0.112 0.000 1.024 183 V CA -0.708 61.428 62.300 -0.274 0.000 0.861 183 V CB 1.470 33.025 31.823 -0.447 0.000 0.985 183 V HN 0.634 nan 8.190 nan 0.000 0.436 184 E N 1.833 122.005 120.200 -0.046 0.000 2.179 184 E HA 0.671 5.021 4.350 0.000 0.000 0.275 184 E C -0.405 176.206 176.600 0.018 0.000 0.945 184 E CA -0.285 56.108 56.400 -0.011 0.000 0.792 184 E CB 2.107 31.803 29.700 -0.006 0.000 1.125 184 E HN 0.731 nan 8.360 nan 0.000 0.397 185 T N 1.253 115.834 114.554 0.045 0.000 2.933 185 T HA 0.592 4.942 4.350 0.000 0.000 0.305 185 T C -1.612 173.149 174.700 0.101 0.000 1.092 185 T CA -0.609 61.544 62.100 0.089 0.000 1.008 185 T CB 0.972 69.902 68.868 0.104 0.000 1.102 185 T HN 0.171 nan 8.240 nan 0.000 0.469 186 V N 3.896 123.900 119.914 0.149 0.000 2.841 186 V HA 0.673 4.793 4.120 0.000 0.000 0.310 186 V C -0.741 175.476 176.094 0.205 0.000 1.090 186 V CA -0.873 61.517 62.300 0.150 0.000 0.930 186 V CB 2.105 33.995 31.823 0.112 0.000 1.014 186 V HN 0.970 nan 8.190 nan 0.000 0.425 187 E N 2.549 122.859 120.200 0.183 0.000 2.292 187 E HA 0.583 4.933 4.350 0.000 0.000 0.272 187 E C -2.082 174.672 176.600 0.258 0.000 0.881 187 E CA -0.746 55.773 56.400 0.198 0.000 0.754 187 E CB 2.949 32.734 29.700 0.141 0.000 1.201 187 E HN 0.646 nan 8.360 nan 0.000 0.425 188 Y N 3.431 123.793 120.300 0.103 0.000 2.307 188 Y HA 0.238 4.788 4.550 0.000 0.000 0.323 188 Y C 0.052 175.996 175.900 0.073 0.000 1.100 188 Y CA -0.764 57.384 58.100 0.081 0.000 1.140 188 Y CB 0.287 38.797 38.460 0.084 0.000 1.159 188 Y HN 0.649 nan 8.280 nan 0.000 0.436 189 K N 1.300 121.480 120.400 -0.366 0.000 1.673 189 K HA -0.355 3.965 4.320 0.000 0.000 0.127 189 K C 0.723 177.244 176.600 -0.131 0.000 1.035 189 K CA 2.096 58.184 56.287 -0.331 0.000 0.314 189 K CB -0.972 31.198 32.500 -0.551 0.000 0.670 189 K HN 0.818 nan 8.250 nan 0.000 0.842 190 N N 2.072 120.705 118.700 -0.112 0.000 2.398 190 N HA 0.042 4.782 4.740 0.000 0.000 0.188 190 N C 0.299 175.806 175.510 -0.006 0.000 1.122 190 N CA 0.585 53.608 53.050 -0.044 0.000 0.866 190 N CB -0.134 38.326 38.487 -0.045 0.000 0.970 190 N HN 0.378 nan 8.380 nan 0.000 0.462 191 I N 0.826 121.418 120.570 0.037 0.000 2.312 191 I HA 0.143 4.313 4.170 0.000 0.000 0.291 191 I C 0.004 176.207 176.117 0.144 0.000 1.031 191 I CA -0.479 60.887 61.300 0.109 0.000 1.293 191 I CB 1.166 39.313 38.000 0.245 0.000 1.403 191 I HN -0.063 nan 8.210 nan 0.000 0.484 192 S N 6.904 122.620 115.700 0.026 0.000 2.659 192 S HA 0.600 5.070 4.470 0.000 0.000 0.312 192 S C -0.906 173.646 174.600 -0.080 0.000 1.114 192 S CA -0.440 57.794 58.200 0.057 0.000 1.063 192 S CB 0.406 63.633 63.200 0.044 0.000 0.996 192 S HN 0.327 nan 8.310 nan 0.000 0.478 193 F N 2.783 122.768 119.950 0.059 0.000 2.436 193 F HA 0.479 5.006 4.527 0.000 0.000 0.340 193 F C 0.748 176.559 175.800 0.018 0.000 1.113 193 F CA -0.327 57.691 58.000 0.031 0.000 1.022 193 F CB 2.245 41.260 39.000 0.026 0.000 1.128 193 F HN 0.333 nan 8.300 nan 0.000 0.466 194 T N 3.555 118.165 114.554 0.093 0.000 2.809 194 T HA 0.638 4.988 4.350 0.000 0.000 0.284 194 T C -0.838 173.805 174.700 -0.094 0.000 0.992 194 T CA -0.617 61.494 62.100 0.019 0.000 0.957 194 T CB 1.420 70.303 68.868 0.026 0.000 0.942 194 T HN 0.236 nan 8.240 nan 0.000 0.439 195 V N 4.255 124.127 119.914 -0.070 0.000 2.735 195 V HA 0.884 5.004 4.120 0.000 0.000 0.310 195 V C -1.209 174.867 176.094 -0.031 0.000 1.061 195 V CA -0.837 61.382 62.300 -0.136 0.000 0.913 195 V CB 1.773 33.565 31.823 -0.051 0.000 1.005 195 V HN 1.029 nan 8.190 nan 0.000 0.428 196 W N 2.163 123.362 121.300 -0.169 0.000 3.153 196 W HA 0.674 5.334 4.660 0.000 0.000 0.316 196 W C -1.563 174.877 176.519 -0.132 0.000 1.255 196 W CA -0.869 56.383 57.345 -0.154 0.000 1.192 196 W CB 0.529 29.899 29.460 -0.150 0.000 1.400 196 W HN 0.420 nan 8.180 nan 0.000 0.568 197 D N 1.793 122.366 120.400 0.287 0.000 2.304 197 D HA 0.433 5.073 4.640 0.000 0.000 0.247 197 D C 0.097 176.595 176.300 0.329 0.000 1.089 197 D CA -0.031 54.084 54.000 0.191 0.000 0.910 197 D CB 1.842 42.738 40.800 0.161 0.000 1.199 197 D HN 0.564 nan 8.370 nan 0.000 0.426 198 V N -2.352 117.702 119.914 0.234 0.000 3.126 198 V HA 1.005 5.125 4.120 0.000 0.000 0.314 198 V C 0.212 176.482 176.094 0.294 0.000 1.138 198 V CA -0.215 62.311 62.300 0.376 0.000 1.034 198 V CB 1.464 33.516 31.823 0.382 0.000 1.075 198 V HN 0.865 nan 8.190 nan 0.000 0.442 206 P HA 0.191 nan 4.420 nan 0.000 0.245 206 P C 1.023 178.137 177.300 -0.310 0.000 1.206 206 P CA 0.499 63.399 63.100 -0.333 0.000 0.781 206 P CB 0.163 31.720 31.700 -0.239 0.000 0.994 207 L N -2.177 118.887 121.223 -0.265 0.000 2.313 207 L HA 0.007 4.347 4.340 0.000 0.000 0.214 207 L C 2.195 179.131 176.870 0.111 0.000 1.119 207 L CA 0.762 55.607 54.840 0.010 0.000 0.809 207 L CB -0.719 41.378 42.059 0.063 0.000 0.933 207 L HN -0.014 nan 8.230 nan 0.000 0.449 208 W N 0.827 121.868 121.300 -0.432 0.000 2.374 208 W HA -0.101 4.559 4.660 0.000 0.000 0.288 208 W C 2.597 178.556 176.519 -0.934 0.000 1.218 208 W CA 0.421 57.433 57.345 -0.556 0.000 1.245 208 W CB -0.728 28.448 29.460 -0.473 0.000 1.126 208 W HN 0.102 nan 8.180 nan 0.000 0.545 209 R N -0.654 119.506 120.500 -0.568 0.000 2.152 209 R HA -0.140 4.200 4.340 0.000 0.000 0.232 209 R C 1.639 177.757 176.300 -0.304 0.000 1.117 209 R CA 1.541 57.346 56.100 -0.491 0.000 0.981 209 R CB -0.941 29.219 30.300 -0.234 0.000 0.870 209 R HN 0.393 nan 8.270 nan 0.000 0.451 210 H N -0.703 118.240 119.070 -0.212 0.000 2.357 210 H HA -0.111 4.445 4.556 0.000 0.000 0.301 210 H C 1.446 176.661 175.328 -0.189 0.000 1.082 210 H CA 1.673 57.577 56.048 -0.240 0.000 1.342 210 H CB -0.158 29.355 29.762 -0.415 0.000 1.389 210 H HN 0.203 nan 8.280 nan 0.000 0.511 211 Y N -0.777 119.600 120.300 0.130 0.000 2.373 211 Y HA -0.135 4.415 4.550 0.000 0.000 0.293 211 Y C 1.704 177.796 175.900 0.319 0.000 1.129 211 Y CA 0.407 58.648 58.100 0.235 0.000 1.226 211 Y CB -0.265 38.438 38.460 0.404 0.000 1.000 211 Y HN 0.162 nan 8.280 nan 0.000 0.549 212 F N 0.073 120.240 119.950 0.362 0.000 2.216 212 F HA -0.219 4.308 4.527 0.000 0.000 0.300 212 F C 2.677 178.568 175.800 0.151 0.000 1.085 212 F CA 0.897 59.039 58.000 0.237 0.000 1.326 212 F CB -1.573 37.555 39.000 0.212 0.000 1.027 212 F HN 0.219 nan 8.300 nan 0.000 0.497 213 Q N 0.683 120.662 119.800 0.298 0.000 2.096 213 Q HA -0.301 4.039 4.340 0.000 0.000 0.208 213 Q C 1.915 178.006 176.000 0.151 0.000 0.993 213 Q CA 2.281 58.194 55.803 0.184 0.000 0.862 213 Q CB -2.163 26.655 28.738 0.133 0.000 0.915 213 Q HN 0.633 nan 8.270 nan 0.000 0.416 214 N N -0.091 118.704 118.700 0.159 0.000 2.299 214 N HA 0.145 4.885 4.740 0.000 0.000 0.187 214 N C 1.168 176.739 175.510 0.101 0.000 1.099 214 N CA 0.638 53.757 53.050 0.115 0.000 0.867 214 N CB 0.098 38.650 38.487 0.107 0.000 0.974 214 N HN 0.539 nan 8.380 nan 0.000 0.477 215 T N 1.864 116.503 114.554 0.142 0.000 2.792 215 T HA 0.030 4.380 4.350 0.000 0.000 0.286 215 T C 0.620 175.344 174.700 0.039 0.000 0.970 215 T CA 0.025 62.184 62.100 0.098 0.000 1.187 215 T CB 0.877 69.839 68.868 0.156 0.000 0.915 215 T HN 0.412 nan 8.240 nan 0.000 0.529 216 Q N 2.279 122.077 119.800 -0.002 0.000 2.387 216 Q HA 0.189 4.529 4.340 0.000 0.000 0.212 216 Q C 1.226 177.202 176.000 -0.040 0.000 0.925 216 Q CA 0.355 56.143 55.803 -0.024 0.000 0.901 216 Q CB 0.335 29.048 28.738 -0.041 0.000 1.020 216 Q HN 0.704 nan 8.270 nan 0.000 0.545 217 G N 1.384 110.147 108.800 -0.061 0.000 2.470 217 G HA2 0.517 4.477 3.960 0.000 0.000 0.320 217 G HA3 0.517 4.477 3.960 0.000 0.000 0.320 217 G C -1.611 173.254 174.900 -0.058 0.000 1.245 217 G CA -0.390 44.675 45.100 -0.059 0.000 0.935 217 G HN 0.041 nan 8.290 nan 0.000 0.476 218 L N 3.217 124.427 121.223 -0.022 0.000 2.298 218 L HA 0.637 4.977 4.340 0.000 0.000 0.284 218 L C -0.525 176.337 176.870 -0.013 0.000 1.013 218 L CA -0.760 54.063 54.840 -0.028 0.000 0.824 218 L CB 1.006 43.055 42.059 -0.017 0.000 1.221 218 L HN 0.414 nan 8.230 nan 0.000 0.418 219 I N 5.396 125.937 120.570 -0.048 0.000 2.339 219 I HA 0.265 4.435 4.170 0.000 0.000 0.290 219 I C -1.019 175.090 176.117 -0.014 0.000 0.994 219 I CA -0.417 60.844 61.300 -0.065 0.000 1.191 219 I CB 1.201 39.136 38.000 -0.108 0.000 1.343 219 I HN 0.526 nan 8.210 nan 0.000 0.458 220 F N 7.387 127.281 119.950 -0.093 0.000 2.388 220 F HA 0.469 4.996 4.527 -0.000 0.000 0.358 220 F C -0.309 175.493 175.800 0.004 0.000 1.122 220 F CA -0.568 57.398 58.000 -0.056 0.000 1.056 220 F CB 1.110 40.074 39.000 -0.060 0.000 1.155 220 F HN 0.052 nan 8.300 nan 0.000 0.461 221 V N 6.876 126.554 119.914 -0.392 0.000 2.383 221 V HA 0.450 4.570 4.120 0.000 0.000 0.275 221 V C -0.423 175.538 176.094 -0.222 0.000 1.036 221 V CA -0.712 61.503 62.300 -0.141 0.000 0.889 221 V CB 1.134 32.912 31.823 -0.075 0.000 0.985 221 V HN 0.503 nan 8.190 nan 0.000 0.459 222 V N 3.166 123.091 119.914 0.018 0.000 2.555 222 V HA 0.389 4.509 4.120 0.000 0.000 0.302 222 V C -0.194 175.922 176.094 0.037 0.000 1.038 222 V CA -0.724 61.619 62.300 0.073 0.000 0.887 222 V CB 2.061 33.989 31.823 0.175 0.000 0.991 222 V HN 0.860 nan 8.190 nan 0.000 0.434 223 D N 2.719 123.132 120.400 0.022 0.000 2.374 223 D HA 0.129 4.769 4.640 0.000 0.000 0.240 223 D C 1.183 177.495 176.300 0.021 0.000 1.229 223 D CA 0.216 54.222 54.000 0.011 0.000 0.895 223 D CB 1.389 42.192 40.800 0.005 0.000 1.046 223 D HN 0.510 nan 8.370 nan 0.000 0.498 224 S N 3.299 119.009 115.700 0.018 0.000 2.469 224 S HA -0.185 4.285 4.470 0.000 0.000 0.238 224 S C 1.551 176.157 174.600 0.010 0.000 0.998 224 S CA 0.730 58.940 58.200 0.016 0.000 0.957 224 S CB -0.029 63.178 63.200 0.011 0.000 0.764 224 S HN 0.577 nan 8.310 nan 0.000 0.514 225 N N 1.152 119.856 118.700 0.007 0.000 2.392 225 N HA -0.018 4.722 4.740 0.000 0.000 0.177 225 N C -0.134 175.380 175.510 0.008 0.000 1.066 225 N CA 0.237 53.290 53.050 0.005 0.000 0.895 225 N CB 0.182 38.669 38.487 0.000 0.000 0.988 225 N HN 0.020 nan 8.380 nan 0.000 0.457 226 D N 0.413 120.820 120.400 0.012 0.000 2.470 226 D HA 0.124 4.764 4.640 0.000 0.000 0.226 226 D C 0.688 176.998 176.300 0.018 0.000 1.196 226 D CA 0.005 54.014 54.000 0.015 0.000 0.979 226 D CB 0.153 40.964 40.800 0.019 0.000 1.059 226 D HN 0.172 nan 8.370 nan 0.000 0.515 227 R N 1.620 122.127 120.500 0.013 0.000 2.148 227 R HA -0.089 4.251 4.340 0.000 0.000 0.223 227 R C 2.215 178.523 176.300 0.013 0.000 1.088 227 R CA 1.531 57.638 56.100 0.011 0.000 0.985 227 R CB 0.128 30.433 30.300 0.007 0.000 0.880 227 R HN 0.463 nan 8.270 nan 0.000 0.451 228 E N 1.526 121.734 120.200 0.014 0.000 2.028 228 E HA -0.137 4.213 4.350 0.000 0.000 0.191 228 E C 1.745 178.358 176.600 0.021 0.000 0.988 228 E CA 1.179 57.588 56.400 0.015 0.000 0.799 228 E CB -0.428 29.281 29.700 0.015 0.000 0.755 228 E HN 0.379 nan 8.360 nan 0.000 0.447 229 R N -0.145 120.371 120.500 0.027 0.000 2.334 229 R HA 0.262 4.602 4.340 0.000 0.000 0.220 229 R C 2.102 178.430 176.300 0.047 0.000 0.917 229 R CA 0.465 56.587 56.100 0.038 0.000 1.073 229 R CB -0.038 30.289 30.300 0.045 0.000 1.056 229 R HN 0.316 nan 8.270 nan 0.000 0.506 230 V N 1.741 121.677 119.914 0.035 0.000 2.332 230 V HA -0.279 3.841 4.120 0.000 0.000 0.248 230 V C 1.615 177.723 176.094 0.024 0.000 1.055 230 V CA 1.878 64.199 62.300 0.035 0.000 1.038 230 V CB -0.227 31.607 31.823 0.019 0.000 0.651 230 V HN 0.406 nan 8.190 nan 0.000 0.450 231 N N -0.253 118.456 118.700 0.014 0.000 2.244 231 N HA -0.187 4.553 4.740 0.000 0.000 0.183 231 N C 1.833 177.352 175.510 0.014 0.000 1.016 231 N CA 1.630 54.681 53.050 0.002 0.000 0.866 231 N CB -0.163 38.323 38.487 -0.001 0.000 0.980 231 N HN 0.704 nan 8.380 nan 0.000 0.430 232 E N 1.128 121.350 120.200 0.037 0.000 2.051 232 E HA -0.131 4.219 4.350 0.000 0.000 0.192 232 E C 1.895 178.549 176.600 0.091 0.000 0.991 232 E CA 1.091 57.527 56.400 0.060 0.000 0.799 232 E CB 0.012 29.753 29.700 0.070 0.000 0.748 232 E HN 0.284 nan 8.360 nan 0.000 0.449 233 A N 1.695 124.588 122.820 0.121 0.000 1.908 233 A HA -0.225 4.095 4.320 0.000 0.000 0.218 233 A C 2.229 179.817 177.584 0.007 0.000 1.181 233 A CA 1.634 53.806 52.037 0.225 0.000 0.627 233 A CB -0.655 18.520 19.000 0.292 0.000 0.818 233 A HN 0.239 nan 8.150 nan 0.000 0.445 234 R N -0.218 120.246 120.500 -0.061 0.000 2.083 234 R HA -0.152 4.188 4.340 0.000 0.000 0.237 234 R C 2.158 178.372 176.300 -0.142 0.000 1.137 234 R CA 2.037 58.045 56.100 -0.153 0.000 0.951 234 R CB -0.325 29.914 30.300 -0.102 0.000 0.851 234 R HN 0.519 nan 8.270 nan 0.000 0.434 235 E N 0.439 120.604 120.200 -0.058 0.000 2.077 235 E HA -0.152 4.198 4.350 0.000 0.000 0.193 235 E C 1.915 178.507 176.600 -0.013 0.000 0.989 235 E CA 1.402 57.785 56.400 -0.029 0.000 0.800 235 E CB -0.190 29.515 29.700 0.008 0.000 0.746 235 E HN 0.479 nan 8.360 nan 0.000 0.452 236 E N -0.026 120.193 120.200 0.031 0.000 2.107 236 E HA -0.078 4.272 4.350 0.000 0.000 0.191 236 E C 2.235 178.842 176.600 0.012 0.000 0.982 236 E CA 0.661 57.135 56.400 0.123 0.000 0.809 236 E CB -0.464 29.414 29.700 0.296 0.000 0.756 236 E HN 0.272 nan 8.360 nan 0.000 0.459 237 L N 0.600 121.618 121.223 -0.341 0.000 2.017 237 L HA -0.129 4.211 4.340 0.000 0.000 0.208 237 L C 2.113 178.820 176.870 -0.272 0.000 1.073 237 L CA 1.581 56.061 54.840 -0.600 0.000 0.745 237 L CB -0.449 40.951 42.059 -1.097 0.000 0.894 237 L HN 0.012 nan 8.230 nan 0.000 0.432 238 M N -0.695 118.781 119.600 -0.207 0.000 2.117 238 M HA -0.182 4.298 4.480 0.000 0.000 0.262 238 M C 2.470 178.733 176.300 -0.062 0.000 1.065 238 M CA 1.478 56.701 55.300 -0.129 0.000 1.114 238 M CB -1.315 31.219 32.600 -0.111 0.000 1.361 238 M HN 0.326 nan 8.290 nan 0.000 0.408 239 R N -0.295 120.194 120.500 -0.019 0.000 2.091 239 R HA -0.142 4.198 4.340 0.000 0.000 0.238 239 R C 2.227 178.563 176.300 0.059 0.000 1.136 239 R CA 1.399 57.522 56.100 0.039 0.000 0.959 239 R CB 0.031 30.386 30.300 0.091 0.000 0.856 239 R HN 0.242 nan 8.270 nan 0.000 0.437 240 M N 0.346 119.982 119.600 0.060 0.000 2.067 240 M HA -0.163 4.317 4.480 0.000 0.000 0.260 240 M C 2.311 178.571 176.300 -0.067 0.000 1.069 240 M CA 1.548 56.867 55.300 0.032 0.000 1.117 240 M CB -0.728 31.901 32.600 0.048 0.000 1.334 240 M HN 0.219 nan 8.290 nan 0.000 0.407 241 L N -0.272 120.905 121.223 -0.075 0.000 2.265 241 L HA -0.139 4.201 4.340 0.000 0.000 0.215 241 L C 2.524 179.362 176.870 -0.053 0.000 1.117 241 L CA 0.769 55.563 54.840 -0.077 0.000 0.782 241 L CB -0.921 41.085 42.059 -0.089 0.000 0.914 241 L HN 0.259 nan 8.230 nan 0.000 0.441 242 A N -1.100 121.697 122.820 -0.038 0.000 2.119 242 A HA -0.054 4.266 4.320 0.000 0.000 0.217 242 A C 0.969 178.545 177.584 -0.013 0.000 1.153 242 A CA 0.521 52.546 52.037 -0.019 0.000 0.692 242 A CB -0.221 18.775 19.000 -0.007 0.000 0.799 242 A HN 0.207 nan 8.150 nan 0.000 0.458 243 E N 0.862 121.040 120.200 -0.036 0.000 2.376 243 E HA -0.021 4.329 4.350 0.000 0.000 0.266 243 E C 0.366 176.945 176.600 -0.035 0.000 1.009 243 E CA -0.106 56.272 56.400 -0.037 0.000 0.902 243 E CB 0.675 30.274 29.700 -0.167 0.000 0.972 243 E HN 0.422 nan 8.360 nan 0.000 0.439 244 D N 3.687 124.096 120.400 0.016 0.000 2.117 244 D HA -0.202 4.438 4.640 0.000 0.000 0.197 244 D C 1.360 177.675 176.300 0.026 0.000 0.987 244 D CA 1.729 55.742 54.000 0.022 0.000 0.829 244 D CB 0.569 41.391 40.800 0.037 0.000 0.961 244 D HN 0.626 nan 8.370 nan 0.000 0.460 245 E N 0.248 120.484 120.200 0.059 0.000 2.427 245 E HA 0.031 4.381 4.350 0.000 0.000 0.196 245 E C 2.168 178.778 176.600 0.017 0.000 1.028 245 E CA 0.203 56.654 56.400 0.084 0.000 0.864 245 E CB -0.542 29.283 29.700 0.209 0.000 0.813 245 E HN 0.389 nan 8.360 nan 0.000 0.514 246 L N -1.220 119.950 121.223 -0.089 0.000 2.607 246 L HA 0.178 4.518 4.340 0.000 0.000 0.228 246 L C 3.165 180.000 176.870 -0.058 0.000 1.123 246 L CA 0.519 55.282 54.840 -0.130 0.000 0.890 246 L CB -0.116 41.768 42.059 -0.291 0.000 1.103 246 L HN 0.430 nan 8.230 nan 0.000 0.468 247 R N 0.523 121.006 120.500 -0.028 0.000 2.159 247 R HA -0.245 4.095 4.340 0.000 0.000 0.252 247 R C 1.334 177.641 176.300 0.010 0.000 1.144 247 R CA 2.458 58.556 56.100 -0.004 0.000 0.961 247 R CB -1.255 29.047 30.300 0.004 0.000 0.877 247 R HN 0.370 nan 8.270 nan 0.000 0.444 248 D N -1.018 119.387 120.400 0.009 0.000 2.395 248 D HA 0.359 4.999 4.640 0.000 0.000 0.213 248 D C -0.018 176.289 176.300 0.010 0.000 1.110 248 D CA 0.540 54.549 54.000 0.015 0.000 0.835 248 D CB 0.302 41.108 40.800 0.011 0.000 0.965 248 D HN 0.692 nan 8.370 nan 0.000 0.505 249 A N 0.785 123.608 122.820 0.005 0.000 2.401 249 A HA 0.378 4.698 4.320 0.000 0.000 0.259 249 A C 0.462 178.063 177.584 0.029 0.000 1.103 249 A CA -0.334 51.704 52.037 0.002 0.000 0.789 249 A CB 0.669 19.659 19.000 -0.017 0.000 1.035 249 A HN -0.015 nan 8.150 nan 0.000 0.491 250 V N 3.227 123.159 119.914 0.029 0.000 2.530 250 V HA 0.236 4.356 4.120 0.000 0.000 0.282 250 V C 0.149 176.331 176.094 0.147 0.000 1.048 250 V CA -0.245 62.106 62.300 0.086 0.000 0.997 250 V CB 0.873 32.691 31.823 -0.009 0.000 0.987 250 V HN 0.767 nan 8.190 nan 0.000 0.477 251 L N 6.384 127.754 121.223 0.245 0.000 2.282 251 L HA 0.685 5.025 4.340 0.000 0.000 0.288 251 L C -0.770 176.276 176.870 0.294 0.000 1.033 251 L CA -0.176 54.792 54.840 0.213 0.000 0.807 251 L CB 1.356 43.510 42.059 0.158 0.000 1.209 251 L HN 0.638 nan 8.230 nan 0.000 0.423 252 L N 6.404 127.727 121.223 0.166 0.000 2.325 252 L HA 0.656 4.996 4.340 0.000 0.000 0.281 252 L C -1.218 175.615 176.870 -0.061 0.000 1.004 252 L CA -0.296 54.579 54.840 0.058 0.000 0.823 252 L CB 1.837 43.889 42.059 -0.013 0.000 1.236 252 L HN 0.422 nan 8.230 nan 0.000 0.415 253 V N 5.588 125.491 119.914 -0.018 0.000 2.394 253 V HA 0.405 4.525 4.120 0.000 0.000 0.282 253 V C -0.522 175.605 176.094 0.055 0.000 1.031 253 V CA -0.291 62.035 62.300 0.043 0.000 0.881 253 V CB 1.118 32.980 31.823 0.065 0.000 0.982 253 V HN 0.508 nan 8.190 nan 0.000 0.451 254 F N 3.434 123.430 119.950 0.076 0.000 2.334 254 F HA 0.582 5.109 4.527 0.000 0.000 0.367 254 F C 0.743 176.553 175.800 0.018 0.000 1.115 254 F CA -1.349 56.671 58.000 0.033 0.000 1.116 254 F CB 1.272 40.276 39.000 0.008 0.000 1.230 254 F HN 0.545 nan 8.300 nan 0.000 0.484 255 A N 4.162 127.100 122.820 0.198 0.000 2.805 255 A HA 0.271 4.591 4.320 0.000 0.000 0.301 255 A C 0.452 178.069 177.584 0.056 0.000 1.557 255 A CA -0.342 51.754 52.037 0.098 0.000 1.254 255 A CB -0.742 18.292 19.000 0.056 0.000 1.114 255 A HN 0.636 nan 8.150 nan 0.000 0.553 256 N N 1.294 120.016 118.700 0.036 0.000 2.408 256 N HA 0.201 4.942 4.740 0.000 0.000 0.260 256 N C 0.133 175.630 175.510 -0.022 0.000 1.242 256 N CA 0.056 53.091 53.050 -0.024 0.000 0.959 256 N CB 0.228 38.685 38.487 -0.049 0.000 1.201 256 N HN 0.530 nan 8.380 nan 0.000 0.511 257 K N -0.203 120.172 120.400 -0.041 0.000 3.117 257 K HA -0.194 4.126 4.320 0.000 0.000 0.269 257 K C -0.027 176.561 176.600 -0.021 0.000 1.098 257 K CA 0.236 56.505 56.287 -0.031 0.000 0.785 257 K CB -1.134 31.352 32.500 -0.023 0.000 1.242 257 K HN 0.608 nan 8.250 nan 0.000 0.491 258 Q N 0.681 120.468 119.800 -0.023 0.000 2.472 258 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 258 Q C 1.640 177.632 176.000 -0.014 0.000 0.958 258 Q CA 1.509 57.303 55.803 -0.014 0.000 0.932 258 Q CB 0.078 28.809 28.738 -0.012 0.000 1.007 258 Q HN 0.646 nan 8.270 nan 0.000 0.508 259 D N -0.235 120.154 120.400 -0.019 0.000 2.224 259 D HA -0.106 4.534 4.640 0.000 0.000 0.205 259 D C 0.725 177.018 176.300 -0.012 0.000 0.965 259 D CA 0.097 54.088 54.000 -0.016 0.000 0.852 259 D CB -0.064 40.724 40.800 -0.020 0.000 0.947 259 D HN 0.175 nan 8.370 nan 0.000 0.494 260 L N 1.307 122.523 121.223 -0.012 0.000 2.485 260 L HA 0.047 4.387 4.340 0.000 0.000 0.275 260 L C -1.118 175.749 176.870 -0.006 0.000 1.207 260 L CA -1.220 53.615 54.840 -0.009 0.000 0.855 260 L CB 0.332 42.386 42.059 -0.008 0.000 1.114 260 L HN -0.142 nan 8.230 nan 0.000 0.485 261 P HA -0.073 nan 4.420 nan 0.000 0.215 261 P C 0.406 177.705 177.300 -0.002 0.000 1.157 261 P CA 1.102 64.200 63.100 -0.003 0.000 0.859 261 P CB 0.179 31.878 31.700 -0.003 0.000 0.786 262 N N -0.389 118.310 118.700 -0.002 0.000 2.322 262 N HA 0.196 4.936 4.740 0.000 0.000 0.216 262 N C 0.295 175.805 175.510 0.000 0.000 1.144 262 N CA -0.036 53.013 53.050 -0.000 0.000 0.830 262 N CB -0.286 38.202 38.487 -0.000 0.000 1.034 262 N HN 0.087 nan 8.380 nan 0.000 0.484 263 A N 0.659 123.479 122.820 -0.001 0.000 2.445 263 A HA 0.306 4.626 4.320 0.000 0.000 0.242 263 A C 0.696 178.281 177.584 0.001 0.000 1.075 263 A CA -0.208 51.829 52.037 0.000 0.000 0.777 263 A CB 0.283 19.282 19.000 -0.002 0.000 1.013 263 A HN 0.213 nan 8.150 nan 0.000 0.493 264 M N 3.040 122.642 119.600 0.003 0.000 2.233 264 M HA 0.128 4.608 4.480 0.000 0.000 0.350 264 M C 0.683 176.984 176.300 0.002 0.000 1.176 264 M CA -0.412 54.889 55.300 0.003 0.000 1.150 264 M CB 0.388 32.991 32.600 0.004 0.000 1.530 264 M HN 0.874 nan 8.290 nan 0.000 0.459 265 N N 2.104 120.805 118.700 0.001 0.000 2.424 265 N HA 0.185 4.925 4.740 0.000 0.000 0.257 265 N C 0.514 176.024 175.510 -0.001 0.000 1.250 265 N CA -0.017 53.033 53.050 0.000 0.000 0.946 265 N CB 0.587 39.074 38.487 0.001 0.000 1.175 265 N HN 0.766 nan 8.380 nan 0.000 0.477 266 A N 0.835 123.652 122.820 -0.005 0.000 1.940 266 A HA -0.097 4.223 4.320 0.000 0.000 0.219 266 A C 2.228 179.807 177.584 -0.008 0.000 1.176 266 A CA 2.192 54.221 52.037 -0.013 0.000 0.631 266 A CB -1.160 17.822 19.000 -0.030 0.000 0.814 266 A HN 0.876 nan 8.150 nan 0.000 0.446 267 A N -0.676 122.146 122.820 0.004 0.000 1.969 267 A HA -0.149 4.171 4.320 0.000 0.000 0.218 267 A C 2.013 179.609 177.584 0.021 0.000 1.169 267 A CA 1.712 53.764 52.037 0.025 0.000 0.635 267 A CB -0.426 18.589 19.000 0.025 0.000 0.810 267 A HN 0.671 nan 8.150 nan 0.000 0.445 268 E N -0.412 119.793 120.200 0.007 0.000 2.046 268 E HA -0.125 4.225 4.350 0.000 0.000 0.190 268 E C 1.790 178.384 176.600 -0.010 0.000 0.982 268 E CA 1.077 57.478 56.400 0.002 0.000 0.800 268 E CB -0.159 29.541 29.700 0.001 0.000 0.756 268 E HN 0.637 nan 8.360 nan 0.000 0.449 269 I N 0.701 121.262 120.570 -0.015 0.000 2.315 269 I HA -0.231 3.939 4.170 0.000 0.000 0.248 269 I C 2.341 178.417 176.117 -0.068 0.000 1.117 269 I CA 1.213 62.497 61.300 -0.028 0.000 1.404 269 I CB -0.199 37.795 38.000 -0.009 0.000 1.071 269 I HN 0.110 nan 8.210 nan 0.000 0.419 270 T N -0.354 114.156 114.554 -0.072 0.000 2.759 270 T HA -0.252 4.098 4.350 0.000 0.000 0.269 270 T C 1.530 176.139 174.700 -0.150 0.000 1.042 270 T CA 1.936 63.945 62.100 -0.152 0.000 1.140 270 T CB -0.386 68.429 68.868 -0.089 0.000 0.864 270 T HN 0.441 nan 8.240 nan 0.000 0.455 271 D N 1.009 121.381 120.400 -0.048 0.000 2.085 271 D HA -0.064 4.576 4.640 0.000 0.000 0.199 271 D C 2.128 178.392 176.300 -0.060 0.000 0.981 271 D CA 0.977 54.963 54.000 -0.023 0.000 0.834 271 D CB -0.058 40.748 40.800 0.011 0.000 0.992 271 D HN 0.111 nan 8.370 nan 0.000 0.457 272 K N -0.198 120.170 120.400 -0.053 0.000 2.281 272 K HA -0.087 4.233 4.320 0.000 0.000 0.203 272 K C 2.013 178.562 176.600 -0.086 0.000 1.046 272 K CA 0.592 56.847 56.287 -0.054 0.000 0.938 272 K CB -0.053 32.427 32.500 -0.033 0.000 0.737 272 K HN 0.369 nan 8.250 nan 0.000 0.458 273 L N -0.459 120.686 121.223 -0.131 0.000 2.477 273 L HA 0.086 4.426 4.340 0.000 0.000 0.220 273 L C 0.888 177.616 176.870 -0.237 0.000 1.106 273 L CA 0.264 54.989 54.840 -0.192 0.000 0.851 273 L CB -0.051 41.866 42.059 -0.236 0.000 0.994 273 L HN 0.304 nan 8.230 nan 0.000 0.462 274 G N 0.792 109.461 108.800 -0.219 0.000 2.298 274 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 274 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 274 G C 0.643 175.326 174.900 -0.361 0.000 1.075 274 G CA 0.190 45.160 45.100 -0.217 0.000 0.960 274 G HN 0.304 nan 8.290 nan 0.000 0.502 275 L N -1.457 119.418 121.223 -0.581 0.000 2.240 275 L HA 0.057 4.397 4.340 0.000 0.000 0.211 275 L C 2.391 178.660 176.870 -1.002 0.000 1.106 275 L CA 1.314 55.488 54.840 -1.110 0.000 0.793 275 L CB -0.222 40.792 42.059 -1.741 0.000 0.927 275 L HN 0.476 nan 8.230 nan 0.000 0.446 276 H N -1.257 117.623 119.070 -0.317 0.000 2.529 276 H HA -0.057 4.499 4.556 0.000 0.000 0.277 276 H C 2.410 177.726 175.328 -0.020 0.000 0.999 276 H CA 0.930 56.982 56.048 0.007 0.000 1.256 276 H CB 0.303 30.108 29.762 0.072 0.000 1.402 276 H HN 0.307 nan 8.280 nan 0.000 0.566 277 S N 0.530 116.217 115.700 -0.021 0.000 2.522 277 S HA 0.007 4.477 4.470 0.000 0.000 0.227 277 S C 0.615 175.188 174.600 -0.045 0.000 0.986 277 S CA -0.139 58.045 58.200 -0.026 0.000 0.929 277 S CB -0.320 62.846 63.200 -0.057 0.000 0.769 277 S HN 0.191 nan 8.310 nan 0.000 0.529 278 L N 2.223 123.387 121.223 -0.098 0.000 2.313 278 L HA 0.602 4.942 4.340 0.000 0.000 0.282 278 L C 0.751 177.646 176.870 0.041 0.000 1.092 278 L CA -0.369 54.429 54.840 -0.070 0.000 0.831 278 L CB 0.258 42.195 42.059 -0.203 0.000 1.159 278 L HN 0.345 nan 8.230 nan 0.000 0.442 279 R N 1.958 122.456 120.500 -0.003 0.000 2.637 279 R HA 0.449 4.789 4.340 0.000 0.000 0.291 279 R C 0.086 176.318 176.300 -0.113 0.000 0.963 279 R CA -0.720 55.292 56.100 -0.146 0.000 0.901 279 R CB 0.490 30.650 30.300 -0.234 0.000 1.160 279 R HN 0.845 nan 8.270 nan 0.000 0.457 280 H N 0.062 119.188 119.070 0.093 0.000 2.847 280 H HA -0.135 4.421 4.556 0.000 0.000 0.336 280 H C -0.500 174.882 175.328 0.089 0.000 1.221 280 H CA 1.221 57.314 56.048 0.075 0.000 1.162 280 H CB -0.889 28.901 29.762 0.047 0.000 1.566 280 H HN 0.752 nan 8.280 nan 0.000 0.430 281 R N 1.310 121.917 120.500 0.177 0.000 3.170 281 R HA 0.082 4.422 4.340 0.000 0.000 0.257 281 R C -1.122 175.340 176.300 0.269 0.000 1.139 281 R CA -0.519 55.702 56.100 0.201 0.000 1.158 281 R CB 1.013 31.425 30.300 0.187 0.000 1.269 281 R HN 0.192 nan 8.270 nan 0.000 0.459 282 N N 5.303 124.135 118.700 0.221 0.000 2.431 282 N HA 0.102 4.842 4.740 0.000 0.000 0.265 282 N C -0.743 175.036 175.510 0.448 0.000 1.184 282 N CA 0.589 53.795 53.050 0.259 0.000 0.943 282 N CB 0.496 39.096 38.487 0.189 0.000 1.080 282 N HN 0.440 nan 8.380 nan 0.000 0.477 283 W N 3.473 124.929 121.300 0.260 0.000 2.962 283 W HA 0.544 5.204 4.660 -0.000 0.000 0.341 283 W C -1.885 174.548 176.519 -0.144 0.000 1.155 283 W CA -0.997 56.414 57.345 0.111 0.000 1.165 283 W CB 0.620 30.072 29.460 -0.012 0.000 1.435 283 W HN 0.330 nan 8.180 nan 0.000 0.546 284 Y N 2.539 122.622 120.300 -0.361 0.000 2.482 284 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 284 Y C -1.623 174.118 175.900 -0.264 0.000 1.091 284 Y CA -1.227 56.393 58.100 -0.800 0.000 1.027 284 Y CB 1.903 39.088 38.460 -2.126 0.000 1.306 284 Y HN 0.504 nan 8.280 nan 0.000 0.446 285 I N 5.477 125.795 120.570 -0.420 0.000 2.336 285 I HA 0.431 4.602 4.170 0.000 0.000 0.292 285 I C -1.251 174.617 176.117 -0.414 0.000 0.991 285 I CA -0.350 60.813 61.300 -0.229 0.000 1.227 285 I CB 1.011 38.972 38.000 -0.065 0.000 1.366 285 I HN 0.722 nan 8.210 nan 0.000 0.466 286 Q N 6.560 126.318 119.800 -0.072 0.000 2.309 286 Q HA 0.618 4.958 4.340 0.000 0.000 0.270 286 Q C -1.124 174.963 176.000 0.144 0.000 1.023 286 Q CA -0.596 55.253 55.803 0.075 0.000 0.758 286 Q CB 1.899 30.853 28.738 0.360 0.000 1.247 286 Q HN 0.750 nan 8.270 nan 0.000 0.455 287 A N 3.471 126.325 122.820 0.056 0.000 2.492 287 A HA 0.555 4.875 4.320 0.000 0.000 0.254 287 A C 0.072 177.677 177.584 0.034 0.000 1.091 287 A CA 0.616 52.677 52.037 0.040 0.000 0.768 287 A CB -0.198 18.808 19.000 0.011 0.000 1.028 287 A HN 0.846 nan 8.150 nan 0.000 0.498 288 T N -1.463 113.087 114.554 -0.006 0.000 2.865 288 T HA 0.569 4.919 4.350 0.000 0.000 0.294 288 T C -0.771 173.871 174.700 -0.097 0.000 1.119 288 T CA -0.575 61.469 62.100 -0.093 0.000 1.007 288 T CB 1.478 70.175 68.868 -0.284 0.000 1.225 288 T HN 1.439 nan 8.240 nan 0.000 0.515 289 C N 1.687 120.911 119.300 -0.127 0.000 2.919 289 C HA 0.781 5.241 4.460 0.000 0.000 0.337 289 C C 1.629 176.536 174.990 -0.138 0.000 1.039 289 C CA 0.117 59.073 59.018 -0.104 0.000 1.373 289 C CB -0.612 27.091 27.740 -0.061 0.000 1.843 289 C HN 1.191 nan 8.230 nan 0.000 0.493 290 A N 3.414 126.136 122.820 -0.164 0.000 1.972 290 A HA -0.098 4.222 4.320 0.000 0.000 0.219 290 A C 2.192 179.704 177.584 -0.118 0.000 1.169 290 A CA 2.625 54.553 52.037 -0.181 0.000 0.635 290 A CB -0.635 18.260 19.000 -0.175 0.000 0.810 290 A HN 1.272 nan 8.150 nan 0.000 0.446 291 T N -2.144 112.359 114.554 -0.084 0.000 2.857 291 T HA -0.109 4.241 4.350 0.000 0.000 0.266 291 T C 1.975 176.649 174.700 -0.044 0.000 1.048 291 T CA 1.826 63.891 62.100 -0.057 0.000 1.139 291 T CB -0.619 68.222 68.868 -0.045 0.000 0.874 291 T HN 0.668 nan 8.240 nan 0.000 0.455 292 S N 0.347 116.021 115.700 -0.043 0.000 2.486 292 S HA 0.443 4.913 4.470 0.000 0.000 0.220 292 S C 2.061 176.652 174.600 -0.015 0.000 1.011 292 S CA 0.578 58.763 58.200 -0.024 0.000 0.921 292 S CB -0.482 62.706 63.200 -0.019 0.000 0.785 292 S HN 1.291 nan 8.310 nan 0.000 0.517 293 G N 1.259 110.034 108.800 -0.042 0.000 2.175 293 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 293 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 293 G C -0.440 174.446 174.900 -0.023 0.000 0.982 293 G CA 0.039 45.119 45.100 -0.033 0.000 0.641 293 G HN 0.544 nan 8.290 nan 0.000 0.527 294 D N 0.610 120.995 120.400 -0.024 0.000 2.455 294 D HA 0.412 5.052 4.640 0.000 0.000 0.241 294 D C 1.495 177.771 176.300 -0.040 0.000 1.138 294 D CA 1.773 55.770 54.000 -0.004 0.000 0.877 294 D CB 0.647 41.445 40.800 -0.003 0.000 1.187 294 D HN 1.261 nan 8.370 nan 0.000 0.451 295 G N 1.766 110.575 108.800 0.015 0.000 2.212 295 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 295 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 295 G C 1.184 176.092 174.900 0.013 0.000 0.978 295 G CA 0.518 45.641 45.100 0.038 0.000 0.632 295 G HN 0.500 nan 8.290 nan 0.000 0.537 296 L N -1.315 119.812 121.223 -0.160 0.000 2.023 296 L HA 0.027 4.367 4.340 0.000 0.000 0.205 296 L C 2.592 179.377 176.870 -0.142 0.000 1.073 296 L CA 1.700 56.330 54.840 -0.351 0.000 0.745 296 L CB -0.631 41.041 42.059 -0.646 0.000 0.900 296 L HN 0.270 nan 8.230 nan 0.000 0.435 297 Y N 0.645 121.006 120.300 0.102 0.000 2.242 297 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 297 Y C 2.567 178.563 175.900 0.160 0.000 1.137 297 Y CA 1.056 59.231 58.100 0.126 0.000 1.181 297 Y CB -0.486 38.017 38.460 0.072 0.000 0.989 297 Y HN 0.186 nan 8.280 nan 0.000 0.527 298 E N -0.374 119.984 120.200 0.265 0.000 2.051 298 E HA -0.134 4.216 4.350 0.000 0.000 0.192 298 E C 2.575 179.337 176.600 0.270 0.000 0.991 298 E CA 1.300 57.841 56.400 0.235 0.000 0.799 298 E CB -0.782 29.042 29.700 0.207 0.000 0.748 298 E HN 0.463 nan 8.360 nan 0.000 0.449 299 G N 0.421 109.435 108.800 0.357 0.000 2.408 299 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 299 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 299 G C 1.554 176.641 174.900 0.311 0.000 1.150 299 G CA 0.493 45.841 45.100 0.415 0.000 0.776 299 G HN 0.132 nan 8.290 nan 0.000 0.542 300 L N 0.273 121.684 121.223 0.314 0.000 2.109 300 L HA 0.002 4.342 4.340 0.000 0.000 0.207 300 L C 2.450 179.432 176.870 0.187 0.000 1.086 300 L CA 0.897 55.888 54.840 0.252 0.000 0.760 300 L CB -0.176 42.048 42.059 0.275 0.000 0.910 300 L HN 0.070 nan 8.230 nan 0.000 0.437 301 D N -0.989 119.523 120.400 0.186 0.000 2.117 301 D HA -0.254 4.386 4.640 0.000 0.000 0.197 301 D C 1.648 177.975 176.300 0.044 0.000 0.987 301 D CA 1.084 55.153 54.000 0.116 0.000 0.829 301 D CB -0.230 40.645 40.800 0.126 0.000 0.961 301 D HN 0.407 nan 8.370 nan 0.000 0.460 302 W N 1.321 122.541 121.300 -0.132 0.000 2.335 302 W HA -0.193 4.467 4.660 0.000 0.000 0.311 302 W C 2.097 178.502 176.519 -0.190 0.000 1.213 302 W CA 1.039 58.218 57.345 -0.277 0.000 1.274 302 W CB -0.571 28.494 29.460 -0.658 0.000 1.148 302 W HN -0.018 nan 8.180 nan 0.000 0.498 303 L N 0.683 121.865 121.223 -0.068 0.000 1.994 303 L HA -0.186 4.154 4.340 0.000 0.000 0.208 303 L C 2.679 179.392 176.870 -0.262 0.000 1.071 303 L CA 2.739 57.450 54.840 -0.216 0.000 0.745 303 L CB -1.678 40.406 42.059 0.042 0.000 0.892 303 L HN 0.055 nan 8.230 nan 0.000 0.431 304 S N -0.619 115.008 115.700 -0.122 0.000 2.374 304 S HA -0.271 4.199 4.470 0.000 0.000 0.227 304 S C 1.931 176.438 174.600 -0.155 0.000 1.037 304 S CA 1.825 59.969 58.200 -0.092 0.000 1.024 304 S CB -0.491 62.704 63.200 -0.008 0.000 0.861 304 S HN 0.693 nan 8.310 nan 0.000 0.456 305 N N 0.229 118.797 118.700 -0.219 0.000 2.216 305 N HA -0.026 4.714 4.740 0.000 0.000 0.183 305 N C 1.981 177.296 175.510 -0.324 0.000 1.017 305 N CA 1.128 54.034 53.050 -0.240 0.000 0.861 305 N CB -0.130 38.218 38.487 -0.231 0.000 0.986 305 N HN 0.314 nan 8.380 nan 0.000 0.428 306 Q N 0.102 119.586 119.800 -0.526 0.000 2.079 306 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 306 Q C 2.064 177.878 176.000 -0.311 0.000 0.974 306 Q CA 0.852 56.339 55.803 -0.526 0.000 0.840 306 Q CB -0.209 28.001 28.738 -0.880 0.000 0.898 306 Q HN 0.507 nan 8.270 nan 0.000 0.430 307 L N 0.318 121.383 121.223 -0.263 0.000 2.201 307 L HA -0.121 4.219 4.340 0.000 0.000 0.212 307 L C 1.881 178.677 176.870 -0.124 0.000 1.105 307 L CA 0.666 55.408 54.840 -0.163 0.000 0.775 307 L CB -0.777 41.202 42.059 -0.133 0.000 0.913 307 L HN 0.114 nan 8.230 nan 0.000 0.440 308 R N 0.000 120.422 120.500 -0.129 0.000 2.786 308 R HA 0.000 4.340 4.340 0.000 0.000 0.208 308 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 308 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535