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 2q5r_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHXI LTLTLNPSVD ISYPLTALKL DDVNRVQEVS KTAGGKGLNV DATA SEQUENCE TRVLAQVGEP VLASGFIGGE LGQFIAKKLD HADIKHAFYN IKGETRNCIA DATA SEQUENCE ILHEGQQTEI LEQGPEIDNQ EAAGFIKHFE QLLEKVEAVA ISGSLPKGLN DATA SEQUENCE QDYYAQIIER CQNKGVPVIL DCSGATLQTV LENPYKPTVI KPNISELYQL DATA SEQUENCE LNQPLDESLE SLKQAVSQPL FEGIEWIIVS LGAQGAFAKH NHTFYRVNIP DATA SEQUENCE TISVLNPVGS GDSTVAGITS AILNHENDHD LLKKANTLGX LNAQEAQTGY DATA SEQUENCE VNLNNYDDLF NQIEVLEV 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 -7 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -7 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 -6 L N 1.443 122.658 121.223 -0.014 0.000 2.417 -6 L HA 0.375 4.708 4.340 -0.011 0.000 0.268 -6 L C 0.781 177.644 176.870 -0.013 0.000 1.158 -6 L CA -0.955 53.877 54.840 -0.013 0.000 0.819 -6 L CB 1.411 43.462 42.059 -0.014 0.000 1.112 -6 L HN 0.283 nan 8.230 nan 0.000 0.458 -5 V N 3.352 123.258 119.914 -0.013 0.000 2.479 -5 V HA 0.080 4.193 4.120 -0.011 0.000 0.281 -5 V C -1.695 174.392 176.094 -0.012 0.000 1.031 -5 V CA -1.198 61.094 62.300 -0.013 0.000 1.038 -5 V CB 0.064 31.878 31.823 -0.016 0.000 0.981 -5 V HN 0.661 nan 8.190 nan 0.000 0.478 -4 P HA 0.274 nan 4.420 nan 0.000 0.268 -4 P C 0.484 177.779 177.300 -0.008 0.000 1.205 -4 P CA -0.334 62.764 63.100 -0.004 0.000 0.771 -4 P CB 0.562 32.269 31.700 0.012 0.000 0.858 -3 R N 1.149 121.643 120.500 -0.009 0.000 2.397 -3 R HA 0.221 4.554 4.340 -0.011 0.000 0.241 -3 R C 1.086 177.378 176.300 -0.014 0.000 0.914 -3 R CA 0.142 56.233 56.100 -0.014 0.000 1.071 -3 R CB 0.519 30.810 30.300 -0.015 0.000 1.116 -3 R HN 0.658 nan 8.270 nan 0.000 0.524 -2 G N -0.243 108.555 108.800 -0.003 0.000 2.714 -2 G HA2 0.035 3.988 3.960 -0.011 0.000 0.197 -2 G HA3 0.035 3.988 3.960 -0.011 0.000 0.197 -2 G C 0.478 175.379 174.900 0.000 0.000 1.449 -2 G CA 0.093 45.194 45.100 0.001 0.000 1.065 -2 G HN 0.177 nan 8.290 nan 0.000 0.575 -1 S N -1.610 114.100 115.700 0.016 0.000 2.568 -1 S HA 0.210 4.673 4.470 -0.011 0.000 0.232 -1 S C 0.477 175.089 174.600 0.020 0.000 0.975 -1 S CA -0.256 57.943 58.200 -0.002 0.000 0.949 -1 S CB -0.305 62.887 63.200 -0.014 0.000 0.829 -1 S HN 0.649 nan 8.310 nan 0.000 0.479 3 L N 5.630 126.814 121.223 -0.066 0.000 2.296 3 L HA 0.765 5.099 4.340 -0.011 0.000 0.286 3 L C 0.053 176.926 176.870 0.005 0.000 1.023 3 L CA 0.235 55.051 54.840 -0.040 0.000 0.812 3 L CB 1.581 43.609 42.059 -0.051 0.000 1.223 3 L HN 0.715 nan 8.230 nan 0.000 0.421 4 T N 2.821 117.378 114.554 0.006 0.000 2.867 4 T HA 0.690 5.033 4.350 -0.011 0.000 0.282 4 T C -0.581 174.155 174.700 0.059 0.000 1.000 4 T CA -0.748 61.370 62.100 0.030 0.000 1.042 4 T CB 1.331 70.215 68.868 0.027 0.000 0.973 4 T HN 0.365 nan 8.240 nan 0.000 0.465 5 L N 2.828 124.103 121.223 0.086 0.000 2.325 5 L HA 0.538 4.871 4.340 -0.011 0.000 0.281 5 L C 0.117 177.068 176.870 0.135 0.000 1.004 5 L CA -0.240 54.678 54.840 0.130 0.000 0.823 5 L CB 1.824 43.975 42.059 0.153 0.000 1.236 5 L HN 0.963 nan 8.230 nan 0.000 0.415 6 T N 5.150 119.814 114.554 0.183 0.000 3.150 6 T HA 0.332 4.676 4.350 -0.011 0.000 0.383 6 T C 1.404 176.245 174.700 0.235 0.000 1.313 6 T CA -0.328 61.903 62.100 0.218 0.000 1.235 6 T CB 0.333 69.362 68.868 0.269 0.000 1.088 6 T HN 0.372 nan 8.240 nan 0.000 0.556 7 L N 1.169 122.510 121.223 0.195 0.000 2.395 7 L HA 0.190 4.524 4.340 -0.011 0.000 0.218 7 L C 1.156 178.159 176.870 0.221 0.000 1.130 7 L CA 0.592 55.546 54.840 0.190 0.000 0.826 7 L CB 0.020 42.178 42.059 0.166 0.000 0.941 7 L HN 0.379 nan 8.230 nan 0.000 0.451 8 N N 0.043 118.837 118.700 0.157 0.000 2.791 8 N HA 0.223 4.957 4.740 -0.011 0.000 0.265 8 N C -2.509 173.051 175.510 0.083 0.000 1.580 8 N CA -1.542 51.567 53.050 0.099 0.000 0.809 8 N CB 0.965 39.486 38.487 0.057 0.000 1.178 8 N HN -0.079 nan 8.380 nan 0.000 0.499 9 P HA 0.224 nan 4.420 nan 0.000 0.273 9 P C -0.580 176.728 177.300 0.014 0.000 1.250 9 P CA -0.092 63.037 63.100 0.048 0.000 0.793 9 P CB 0.874 32.573 31.700 -0.002 0.000 1.011 10 S N -1.552 114.154 115.700 0.009 0.000 2.588 10 S HA 0.418 4.882 4.470 -0.011 0.000 0.275 10 S C -0.657 173.940 174.600 -0.006 0.000 1.130 10 S CA -0.875 57.320 58.200 -0.008 0.000 0.855 10 S CB 0.936 64.133 63.200 -0.006 0.000 1.116 10 S HN 0.147 nan 8.310 nan 0.000 0.472 11 V N 2.617 122.510 119.914 -0.035 0.000 2.356 11 V HA 0.266 4.380 4.120 -0.011 0.000 0.258 11 V C -0.616 175.427 176.094 -0.084 0.000 1.065 11 V CA -0.379 61.885 62.300 -0.060 0.000 0.935 11 V CB 0.032 31.731 31.823 -0.207 0.000 1.061 11 V HN 0.800 nan 8.190 nan 0.000 0.484 12 D N 5.384 125.757 120.400 -0.045 0.000 2.312 12 D HA 0.388 5.022 4.640 -0.011 0.000 0.252 12 D C -0.033 176.194 176.300 -0.121 0.000 1.150 12 D CA 0.171 54.133 54.000 -0.063 0.000 0.870 12 D CB 1.602 42.385 40.800 -0.029 0.000 1.153 12 D HN 0.359 nan 8.370 nan 0.000 0.457 13 I N 1.224 121.686 120.570 -0.180 0.000 2.354 13 I HA 0.144 4.307 4.170 -0.011 0.000 0.292 13 I C 0.391 176.271 176.117 -0.395 0.000 0.989 13 I CA -0.550 60.548 61.300 -0.336 0.000 1.188 13 I CB 1.588 39.330 38.000 -0.429 0.000 1.342 13 I HN 0.094 nan 8.210 nan 0.000 0.457 14 S N 5.878 121.341 115.700 -0.395 0.000 2.456 14 S HA 0.521 4.984 4.470 -0.011 0.000 0.316 14 S C -1.125 173.286 174.600 -0.315 0.000 1.089 14 S CA -0.369 57.672 58.200 -0.266 0.000 1.101 14 S CB 0.310 63.441 63.200 -0.116 0.000 0.995 14 S HN 0.338 nan 8.310 nan 0.000 0.468 15 Y N 5.569 125.874 120.300 0.008 0.000 2.575 15 Y HA 0.366 4.909 4.550 -0.013 0.000 0.326 15 Y C -2.181 173.734 175.900 0.025 0.000 0.979 15 Y CA -2.684 55.420 58.100 0.008 0.000 1.286 15 Y CB 1.147 39.605 38.460 -0.003 0.000 1.093 15 Y HN 0.482 nan 8.280 nan 0.000 0.501 16 P HA 0.133 nan 4.420 nan 0.000 0.276 16 P C -0.767 176.598 177.300 0.109 0.000 1.253 16 P CA -0.031 63.135 63.100 0.110 0.000 0.766 16 P CB 1.592 33.333 31.700 0.068 0.000 0.845 17 L N 3.281 124.571 121.223 0.111 0.000 2.381 17 L HA 0.386 4.719 4.340 -0.011 0.000 0.268 17 L C 1.590 178.510 176.870 0.083 0.000 0.997 17 L CA -0.160 54.731 54.840 0.086 0.000 0.818 17 L CB 1.671 43.773 42.059 0.071 0.000 1.310 17 L HN 0.322 nan 8.230 nan 0.000 0.416 18 T N 1.974 116.560 114.554 0.054 0.000 2.857 18 T HA 0.346 4.690 4.350 -0.011 0.000 0.266 18 T C 0.385 175.120 174.700 0.058 0.000 1.048 18 T CA 1.000 63.128 62.100 0.047 0.000 1.139 18 T CB 0.046 68.931 68.868 0.029 0.000 0.874 18 T HN 0.719 nan 8.240 nan 0.000 0.455 19 A N 0.518 123.369 122.820 0.053 0.000 2.520 19 A HA 0.679 4.992 4.320 -0.011 0.000 0.298 19 A C -1.441 176.155 177.584 0.020 0.000 1.051 19 A CA -0.770 51.304 52.037 0.062 0.000 0.690 19 A CB 1.289 20.311 19.000 0.037 0.000 1.281 19 A HN 0.361 nan 8.150 nan 0.000 0.402 20 L N 1.952 123.172 121.223 -0.005 0.000 2.312 20 L HA 0.364 4.697 4.340 -0.011 0.000 0.287 20 L C 0.030 176.848 176.870 -0.088 0.000 1.091 20 L CA 0.150 54.902 54.840 -0.147 0.000 0.846 20 L CB -0.111 41.663 42.059 -0.475 0.000 1.219 20 L HN 0.569 nan 8.230 nan 0.000 0.439 21 K N 6.145 126.504 120.400 -0.069 0.000 2.315 21 K HA 0.263 4.576 4.320 -0.011 0.000 0.291 21 K C -0.638 175.922 176.600 -0.066 0.000 1.074 21 K CA -0.050 56.206 56.287 -0.053 0.000 0.936 21 K CB 0.260 32.735 32.500 -0.043 0.000 1.049 21 K HN 0.574 nan 8.250 nan 0.000 0.471 22 L N 2.770 123.959 121.223 -0.056 0.000 2.397 22 L HA 0.052 4.386 4.340 -0.011 0.000 0.271 22 L C 0.686 177.530 176.870 -0.043 0.000 1.148 22 L CA 0.045 54.852 54.840 -0.055 0.000 0.825 22 L CB 0.333 42.367 42.059 -0.043 0.000 1.117 22 L HN 0.758 nan 8.230 nan 0.000 0.456 23 D N 0.331 120.705 120.400 -0.044 0.000 3.017 23 D HA -0.193 4.440 4.640 -0.011 0.000 0.220 23 D C -0.580 175.698 176.300 -0.037 0.000 1.141 23 D CA 1.083 55.061 54.000 -0.036 0.000 0.848 23 D CB -0.430 40.354 40.800 -0.027 0.000 1.102 23 D HN 0.752 nan 8.370 nan 0.000 0.427 24 D N -2.069 118.304 120.400 -0.046 0.000 2.677 24 D HA 0.454 5.088 4.640 -0.011 0.000 0.298 24 D C -0.969 175.297 176.300 -0.056 0.000 1.250 24 D CA -0.419 53.554 54.000 -0.044 0.000 0.888 24 D CB 1.558 42.334 40.800 -0.039 0.000 1.397 24 D HN -0.111 nan 8.370 nan 0.000 0.461 25 V N 2.343 122.226 119.914 -0.052 0.000 2.432 25 V HA 0.384 4.497 4.120 -0.011 0.000 0.275 25 V C -0.069 175.984 176.094 -0.068 0.000 1.043 25 V CA -0.510 61.753 62.300 -0.062 0.000 0.925 25 V CB 0.951 32.744 31.823 -0.050 0.000 0.985 25 V HN 0.355 nan 8.190 nan 0.000 0.466 26 N N 5.632 124.276 118.700 -0.094 0.000 2.511 26 N HA 0.380 5.114 4.740 -0.011 0.000 0.249 26 N C -0.451 174.996 175.510 -0.104 0.000 0.971 26 N CA -0.546 52.444 53.050 -0.099 0.000 0.938 26 N CB 1.708 40.117 38.487 -0.131 0.000 1.131 26 N HN 0.537 nan 8.380 nan 0.000 0.505 27 R N 0.914 121.373 120.500 -0.068 0.000 2.357 27 R HA 0.468 4.801 4.340 -0.011 0.000 0.296 27 R C -0.437 175.840 176.300 -0.037 0.000 1.052 27 R CA -0.413 55.655 56.100 -0.053 0.000 0.988 27 R CB 1.642 31.922 30.300 -0.033 0.000 1.025 27 R HN 0.209 nan 8.270 nan 0.000 0.469 28 V N 2.877 122.776 119.914 -0.025 0.000 2.925 28 V HA 0.174 4.287 4.120 -0.011 0.000 0.311 28 V C -0.343 175.774 176.094 0.040 0.000 1.104 28 V CA -0.272 62.039 62.300 0.018 0.000 0.954 28 V CB 2.182 34.033 31.823 0.046 0.000 1.022 28 V HN 0.868 nan 8.190 nan 0.000 0.427 29 Q N 2.348 122.176 119.800 0.046 0.000 2.548 29 Q HA 0.253 4.586 4.340 -0.011 0.000 0.230 29 Q C -0.063 175.966 176.000 0.048 0.000 0.899 29 Q CA 0.099 55.926 55.803 0.040 0.000 0.936 29 Q CB 0.892 29.645 28.738 0.026 0.000 1.114 29 Q HN 0.749 nan 8.270 nan 0.000 0.606 30 E N 1.741 121.972 120.200 0.052 0.000 2.026 30 E HA 0.208 4.552 4.350 -0.011 0.000 0.253 30 E C -1.564 175.066 176.600 0.050 0.000 1.056 30 E CA -0.215 56.210 56.400 0.041 0.000 0.927 30 E CB 1.087 30.804 29.700 0.028 0.000 1.172 30 E HN -0.096 nan 8.360 nan 0.000 0.445 31 V N 3.340 123.280 119.914 0.044 0.000 2.439 31 V HA 0.478 4.591 4.120 -0.011 0.000 0.282 31 V C -0.515 175.545 176.094 -0.056 0.000 1.039 31 V CA -0.339 61.954 62.300 -0.012 0.000 0.913 31 V CB 1.704 33.530 31.823 0.004 0.000 0.983 31 V HN 0.550 nan 8.190 nan 0.000 0.460 32 S N 6.574 122.214 115.700 -0.098 0.000 2.437 32 S HA 0.603 5.067 4.470 -0.011 0.000 0.305 32 S C -0.636 173.903 174.600 -0.103 0.000 1.109 32 S CA -0.694 57.461 58.200 -0.074 0.000 1.099 32 S CB 0.568 63.735 63.200 -0.056 0.000 1.004 32 S HN 0.814 nan 8.310 nan 0.000 0.475 33 K N 3.189 123.570 120.400 -0.033 0.000 2.413 33 K HA 0.504 4.818 4.320 -0.011 0.000 0.257 33 K C -0.631 176.058 176.600 0.149 0.000 0.946 33 K CA -0.694 55.586 56.287 -0.012 0.000 0.823 33 K CB 1.919 34.376 32.500 -0.071 0.000 1.109 33 K HN 0.773 nan 8.250 nan 0.000 0.427 34 T N -1.899 112.728 114.554 0.122 0.000 2.901 34 T HA 0.619 4.963 4.350 -0.011 0.000 0.293 34 T C -0.451 174.353 174.700 0.174 0.000 1.084 34 T CA -1.074 61.111 62.100 0.142 0.000 1.008 34 T CB 1.700 70.595 68.868 0.045 0.000 1.170 34 T HN 0.454 nan 8.240 nan 0.000 0.509 35 A N 0.813 123.704 122.820 0.118 0.000 2.410 35 A HA 0.662 4.975 4.320 -0.011 0.000 0.292 35 A C 0.748 178.368 177.584 0.060 0.000 1.232 35 A CA -0.031 52.055 52.037 0.082 0.000 0.893 35 A CB -0.901 18.115 19.000 0.026 0.000 1.131 35 A HN 1.256 nan 8.150 nan 0.000 0.530 36 G N 0.561 109.392 108.800 0.051 0.000 2.597 36 G HA2 0.809 4.763 3.960 -0.011 0.000 0.317 36 G HA3 0.809 4.763 3.960 -0.011 0.000 0.317 36 G C 0.087 175.019 174.900 0.054 0.000 1.230 36 G CA -0.439 44.689 45.100 0.046 0.000 0.996 36 G HN 2.034 nan 8.290 nan 0.000 0.490 37 G N -0.922 107.913 108.800 0.058 0.000 2.764 37 G HA2 -0.047 3.907 3.960 -0.011 0.000 0.678 37 G HA3 -0.047 3.907 3.960 -0.011 0.000 0.678 37 G C 0.340 175.286 174.900 0.077 0.000 1.341 37 G CA -0.007 45.137 45.100 0.073 0.000 0.836 37 G HN 0.710 nan 8.290 nan 0.000 0.632 38 K N 0.673 121.116 120.400 0.072 0.000 2.113 38 K HA -0.096 4.218 4.320 -0.011 0.000 0.208 38 K C 2.706 179.346 176.600 0.068 0.000 1.047 38 K CA 1.982 58.307 56.287 0.064 0.000 0.928 38 K CB -0.114 32.421 32.500 0.057 0.000 0.716 38 K HN 0.723 nan 8.250 nan 0.000 0.446 39 G N 0.852 109.703 108.800 0.085 0.000 2.422 39 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.218 39 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.218 39 G C 1.395 176.352 174.900 0.096 0.000 1.140 39 G CA 0.413 45.565 45.100 0.087 0.000 0.775 39 G HN 0.113 nan 8.290 nan 0.000 0.545 40 L N 0.283 121.575 121.223 0.115 0.000 2.240 40 L HA 0.023 4.357 4.340 -0.011 0.000 0.211 40 L C 2.477 179.400 176.870 0.088 0.000 1.106 40 L CA 0.343 55.254 54.840 0.118 0.000 0.793 40 L CB -0.259 41.879 42.059 0.132 0.000 0.927 40 L HN 0.124 nan 8.230 nan 0.000 0.446 41 N N -0.261 118.484 118.700 0.074 0.000 2.244 41 N HA -0.120 4.613 4.740 -0.011 0.000 0.183 41 N C 1.867 177.410 175.510 0.054 0.000 1.016 41 N CA 1.038 54.127 53.050 0.065 0.000 0.866 41 N CB -0.176 38.346 38.487 0.058 0.000 0.980 41 N HN 0.112 nan 8.380 nan 0.000 0.430 42 V N 1.167 121.109 119.914 0.047 0.000 2.270 42 V HA -0.195 3.919 4.120 -0.011 0.000 0.245 42 V C 2.221 178.332 176.094 0.028 0.000 1.043 42 V CA 1.827 64.145 62.300 0.029 0.000 1.014 42 V CB -1.100 30.735 31.823 0.020 0.000 0.645 42 V HN 0.312 nan 8.190 nan 0.000 0.447 43 T N -0.052 114.527 114.554 0.043 0.000 2.635 43 T HA -0.268 4.075 4.350 -0.011 0.000 0.267 43 T C 2.051 176.778 174.700 0.045 0.000 1.040 43 T CA 1.865 63.991 62.100 0.044 0.000 1.156 43 T CB -0.329 68.581 68.868 0.071 0.000 0.863 43 T HN 0.390 nan 8.240 nan 0.000 0.430 44 R N 0.266 120.803 120.500 0.061 0.000 2.091 44 R HA -0.069 4.264 4.340 -0.011 0.000 0.238 44 R C 2.549 178.882 176.300 0.055 0.000 1.136 44 R CA 1.212 57.353 56.100 0.069 0.000 0.959 44 R CB -0.783 29.569 30.300 0.087 0.000 0.856 44 R HN 0.267 nan 8.270 nan 0.000 0.437 45 V N 1.382 121.320 119.914 0.040 0.000 2.427 45 V HA -0.206 3.907 4.120 -0.011 0.000 0.248 45 V C 2.263 178.350 176.094 -0.011 0.000 1.051 45 V CA 1.508 63.814 62.300 0.011 0.000 1.048 45 V CB -0.379 31.447 31.823 0.005 0.000 0.666 45 V HN 0.286 nan 8.190 nan 0.000 0.456 46 L N 0.033 121.252 121.223 -0.008 0.000 2.093 46 L HA -0.102 4.231 4.340 -0.011 0.000 0.208 46 L C 2.733 179.588 176.870 -0.025 0.000 1.085 46 L CA 1.407 56.232 54.840 -0.026 0.000 0.755 46 L CB -0.744 41.297 42.059 -0.028 0.000 0.904 46 L HN 0.347 nan 8.230 nan 0.000 0.435 47 A N -0.345 122.473 122.820 -0.004 0.000 1.902 47 A HA -0.257 4.057 4.320 -0.011 0.000 0.217 47 A C 2.215 179.797 177.584 -0.004 0.000 1.181 47 A CA 1.588 53.627 52.037 0.003 0.000 0.623 47 A CB -0.439 18.577 19.000 0.027 0.000 0.818 47 A HN 0.479 nan 8.150 nan 0.000 0.443 48 Q N -0.552 119.247 119.800 -0.002 0.000 2.084 48 Q HA -0.107 4.226 4.340 -0.011 0.000 0.202 48 Q C 2.021 177.983 176.000 -0.064 0.000 0.978 48 Q CA 1.630 57.419 55.803 -0.022 0.000 0.844 48 Q CB -0.356 28.360 28.738 -0.036 0.000 0.898 48 Q HN 0.480 nan 8.270 nan 0.000 0.426 49 V N -0.267 119.601 119.914 -0.077 0.000 2.720 49 V HA -0.109 4.004 4.120 -0.011 0.000 0.256 49 V C 1.435 177.469 176.094 -0.100 0.000 1.082 49 V CA 1.519 63.750 62.300 -0.115 0.000 1.101 49 V CB -0.641 31.116 31.823 -0.109 0.000 0.693 49 V HN 0.711 nan 8.190 nan 0.000 0.479 50 G N -0.007 108.754 108.800 -0.066 0.000 2.131 50 G HA2 -0.170 3.784 3.960 -0.011 0.000 0.223 50 G HA3 -0.170 3.784 3.960 -0.011 0.000 0.223 50 G C -0.144 174.730 174.900 -0.044 0.000 0.990 50 G CA -0.107 44.962 45.100 -0.052 0.000 0.671 50 G HN 0.466 nan 8.290 nan 0.000 0.521 51 E N 0.905 121.075 120.200 -0.051 0.000 2.331 51 E HA 0.412 4.755 4.350 -0.011 0.000 0.272 51 E C -2.322 174.245 176.600 -0.055 0.000 1.036 51 E CA -1.890 54.475 56.400 -0.059 0.000 0.864 51 E CB 0.871 30.523 29.700 -0.081 0.000 1.035 51 E HN 0.191 nan 8.360 nan 0.000 0.408 52 P HA 0.107 nan 4.420 nan 0.000 0.271 52 P C -0.703 176.549 177.300 -0.080 0.000 1.220 52 P CA -0.079 62.985 63.100 -0.059 0.000 0.768 52 P CB 0.721 32.390 31.700 -0.053 0.000 0.848 53 V N 4.856 124.737 119.914 -0.054 0.000 3.012 53 V HA 0.667 4.780 4.120 -0.011 0.000 0.307 53 V C -1.870 174.202 176.094 -0.038 0.000 1.166 53 V CA -0.920 61.350 62.300 -0.050 0.000 0.974 53 V CB 2.378 34.181 31.823 -0.033 0.000 1.040 53 V HN 0.334 nan 8.190 nan 0.000 0.428 54 L N 5.446 126.641 121.223 -0.046 0.000 2.438 54 L HA 0.968 5.301 4.340 -0.011 0.000 0.270 54 L C -0.171 176.664 176.870 -0.058 0.000 0.972 54 L CA 0.046 54.856 54.840 -0.050 0.000 0.831 54 L CB 1.670 43.682 42.059 -0.079 0.000 1.273 54 L HN 0.952 nan 8.230 nan 0.000 0.405 55 A N 3.329 126.112 122.820 -0.061 0.000 2.301 55 A HA 0.857 5.170 4.320 -0.011 0.000 0.312 55 A C -0.267 177.026 177.584 -0.484 0.000 1.182 55 A CA -0.067 51.877 52.037 -0.156 0.000 0.826 55 A CB 1.198 20.193 19.000 -0.008 0.000 1.134 55 A HN 0.783 nan 8.150 nan 0.000 0.501 56 S N 0.554 115.949 115.700 -0.510 0.000 2.840 56 S HA 0.941 5.404 4.470 -0.011 0.000 0.307 56 S C 0.021 174.450 174.600 -0.285 0.000 1.180 56 S CA 0.535 58.364 58.200 -0.618 0.000 0.846 56 S CB 1.367 64.542 63.200 -0.041 0.000 1.233 56 S HN 2.621 nan 8.310 nan 0.000 0.548 57 G N 0.233 109.108 108.800 0.124 0.000 2.278 57 G HA2 0.158 4.111 3.960 -0.011 0.000 0.265 57 G HA3 0.158 4.111 3.960 -0.011 0.000 0.265 57 G C -1.907 173.071 174.900 0.131 0.000 1.329 57 G CA -0.700 44.471 45.100 0.118 0.000 1.017 57 G HN 0.681 nan 8.290 nan 0.000 0.472 58 F N 1.079 121.213 119.950 0.306 0.000 2.444 58 F HA 0.747 5.270 4.527 -0.007 0.000 0.342 58 F C 0.853 176.726 175.800 0.122 0.000 1.121 58 F CA -0.671 57.462 58.000 0.222 0.000 0.997 58 F CB 1.811 40.834 39.000 0.037 0.000 1.130 58 F HN 0.603 nan 8.300 nan 0.000 0.454 59 I N 0.222 120.945 120.570 0.255 0.000 2.892 59 I HA 1.086 5.249 4.170 -0.011 0.000 0.306 59 I C -0.371 175.782 176.117 0.061 0.000 1.078 59 I CA -0.841 60.466 61.300 0.012 0.000 1.032 59 I CB 2.369 40.230 38.000 -0.231 0.000 1.229 59 I HN 0.623 nan 8.210 nan 0.000 0.435 60 G N 1.055 109.860 108.800 0.008 0.000 2.646 60 G HA2 0.659 4.612 3.960 -0.011 0.000 0.291 60 G HA3 0.659 4.612 3.960 -0.011 0.000 0.291 60 G C -0.397 174.499 174.900 -0.007 0.000 1.445 60 G CA -0.315 44.791 45.100 0.010 0.000 0.814 60 G HN 1.485 nan 8.290 nan 0.000 0.495 61 G N 0.103 108.901 108.800 -0.003 0.000 2.749 61 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.242 61 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.242 61 G C 0.704 175.606 174.900 0.003 0.000 1.364 61 G CA 0.788 45.885 45.100 -0.004 0.000 0.888 61 G HN 0.960 nan 8.290 nan 0.000 0.566 62 E N -0.363 119.840 120.200 0.005 0.000 2.153 62 E HA 0.005 4.348 4.350 -0.011 0.000 0.194 62 E C 2.721 179.347 176.600 0.044 0.000 0.988 62 E CA 1.415 57.829 56.400 0.023 0.000 0.811 62 E CB -0.127 29.581 29.700 0.013 0.000 0.746 62 E HN 0.477 nan 8.360 nan 0.000 0.466 63 L N -0.414 120.814 121.223 0.008 0.000 2.156 63 L HA -0.018 4.316 4.340 -0.011 0.000 0.208 63 L C 2.316 179.208 176.870 0.037 0.000 1.095 63 L CA 1.061 55.906 54.840 0.007 0.000 0.770 63 L CB -0.596 41.430 42.059 -0.056 0.000 0.914 63 L HN 0.269 nan 8.230 nan 0.000 0.439 64 G N -0.865 107.930 108.800 -0.008 0.000 2.408 64 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.217 64 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.217 64 G C 1.491 176.359 174.900 -0.052 0.000 1.150 64 G CA 0.125 45.186 45.100 -0.064 0.000 0.776 64 G HN 0.344 nan 8.290 nan 0.000 0.542 65 Q N -0.819 118.986 119.800 0.007 0.000 2.124 65 Q HA -0.081 4.253 4.340 -0.011 0.000 0.202 65 Q C 2.199 178.220 176.000 0.035 0.000 0.977 65 Q CA 1.084 56.899 55.803 0.020 0.000 0.850 65 Q CB -0.256 28.506 28.738 0.040 0.000 0.901 65 Q HN 0.550 nan 8.270 nan 0.000 0.429 66 F N 1.317 121.229 119.950 -0.063 0.000 2.102 66 F HA -0.218 4.304 4.527 -0.009 0.000 0.298 66 F C 1.953 177.702 175.800 -0.086 0.000 1.105 66 F CA 1.212 59.176 58.000 -0.060 0.000 1.239 66 F CB -0.087 38.878 39.000 -0.057 0.000 0.991 66 F HN -0.042 nan 8.300 nan 0.000 0.474 67 I N 0.308 120.922 120.570 0.074 0.000 2.163 67 I HA -0.378 3.785 4.170 -0.011 0.000 0.243 67 I C 2.723 178.698 176.117 -0.238 0.000 1.085 67 I CA 1.348 62.590 61.300 -0.096 0.000 1.347 67 I CB -1.050 36.845 38.000 -0.175 0.000 1.044 67 I HN 0.274 nan 8.210 nan 0.000 0.408 68 A N 0.832 123.497 122.820 -0.258 0.000 1.883 68 A HA -0.216 4.097 4.320 -0.011 0.000 0.217 68 A C 2.324 179.831 177.584 -0.129 0.000 1.186 68 A CA 1.563 53.424 52.037 -0.293 0.000 0.624 68 A CB -0.424 18.501 19.000 -0.126 0.000 0.822 68 A HN 0.279 nan 8.150 nan 0.000 0.444 69 K N -0.130 120.188 120.400 -0.137 0.000 2.063 69 K HA -0.146 4.168 4.320 -0.011 0.000 0.208 69 K C 1.879 178.390 176.600 -0.147 0.000 1.048 69 K CA 1.291 57.502 56.287 -0.127 0.000 0.928 69 K CB -0.311 32.072 32.500 -0.195 0.000 0.713 69 K HN 0.307 nan 8.250 nan 0.000 0.442 70 K N 1.123 121.349 120.400 -0.289 0.000 2.057 70 K HA -0.049 4.264 4.320 -0.011 0.000 0.207 70 K C 2.317 178.888 176.600 -0.048 0.000 1.049 70 K CA 0.975 57.124 56.287 -0.230 0.000 0.931 70 K CB -0.405 31.909 32.500 -0.310 0.000 0.714 70 K HN 0.194 nan 8.250 nan 0.000 0.440 71 L N 0.882 122.090 121.223 -0.025 0.000 2.072 71 L HA -0.163 4.170 4.340 -0.011 0.000 0.205 71 L C 1.930 178.892 176.870 0.154 0.000 1.079 71 L CA 0.972 55.863 54.840 0.086 0.000 0.752 71 L CB -0.502 41.627 42.059 0.116 0.000 0.906 71 L HN 0.077 nan 8.230 nan 0.000 0.436 72 D N -0.752 119.747 120.400 0.165 0.000 2.104 72 D HA -0.242 4.391 4.640 -0.011 0.000 0.194 72 D C 2.084 178.435 176.300 0.084 0.000 0.994 72 D CA 1.270 55.355 54.000 0.141 0.000 0.830 72 D CB -0.319 40.558 40.800 0.128 0.000 0.959 72 D HN 0.312 nan 8.370 nan 0.000 0.452 73 H N 0.661 119.728 119.070 -0.005 0.000 2.352 73 H HA -0.014 4.536 4.556 -0.011 0.000 0.299 73 H C 1.345 176.671 175.328 -0.003 0.000 1.097 73 H CA 1.662 57.699 56.048 -0.018 0.000 1.311 73 H CB 0.054 29.786 29.762 -0.051 0.000 1.377 73 H HN 0.061 nan 8.280 nan 0.000 0.504 74 A N 0.364 123.294 122.820 0.184 0.000 2.259 74 A HA 0.009 4.322 4.320 -0.011 0.000 0.208 74 A C 0.171 177.801 177.584 0.076 0.000 1.201 74 A CA 0.570 52.689 52.037 0.137 0.000 0.824 74 A CB 0.039 19.108 19.000 0.114 0.000 0.838 74 A HN 0.512 nan 8.150 nan 0.000 0.485 75 D N -1.024 119.406 120.400 0.050 0.000 2.811 75 D HA -0.168 4.466 4.640 -0.011 0.000 0.231 75 D C -0.281 176.051 176.300 0.054 0.000 1.157 75 D CA 1.045 55.065 54.000 0.032 0.000 0.716 75 D CB -1.453 39.350 40.800 0.005 0.000 1.077 75 D HN 0.585 nan 8.370 nan 0.000 0.428 76 I N 0.660 121.288 120.570 0.098 0.000 2.315 76 I HA 0.060 4.223 4.170 -0.011 0.000 0.291 76 I C 0.860 177.075 176.117 0.164 0.000 1.006 76 I CA -0.639 60.733 61.300 0.119 0.000 1.265 76 I CB 0.906 38.987 38.000 0.136 0.000 1.387 76 I HN -0.381 nan 8.210 nan 0.000 0.475 77 K N 5.694 126.138 120.400 0.074 0.000 2.326 77 K HA 0.296 4.609 4.320 -0.011 0.000 0.275 77 K C -0.498 176.141 176.600 0.065 0.000 1.018 77 K CA -0.146 56.138 56.287 -0.005 0.000 0.962 77 K CB 0.574 33.048 32.500 -0.044 0.000 0.953 77 K HN 0.699 nan 8.250 nan 0.000 0.475 78 H N -2.490 116.604 119.070 0.040 0.000 3.046 78 H HA 0.693 5.243 4.556 -0.010 0.000 0.361 78 H C -1.402 173.941 175.328 0.025 0.000 1.235 78 H CA -1.184 54.869 56.048 0.008 0.000 1.146 78 H CB 1.641 31.528 29.762 0.209 0.000 1.859 78 H HN 0.433 nan 8.280 nan 0.000 0.548 79 A N 2.505 125.355 122.820 0.050 0.000 3.266 79 A HA 0.424 4.737 4.320 -0.011 0.000 0.310 79 A C -1.493 176.245 177.584 0.257 0.000 1.066 79 A CA -0.549 51.595 52.037 0.178 0.000 0.839 79 A CB -0.611 18.477 19.000 0.147 0.000 1.192 79 A HN 0.426 nan 8.150 nan 0.000 0.496 80 F N -0.047 120.097 119.950 0.323 0.000 2.382 80 F HA 0.373 4.894 4.527 -0.010 0.000 0.331 80 F C 0.420 176.325 175.800 0.175 0.000 1.121 80 F CA 0.147 58.308 58.000 0.268 0.000 1.183 80 F CB 0.617 39.733 39.000 0.193 0.000 1.207 80 F HN 0.509 nan 8.300 nan 0.000 0.555 81 Y N 3.336 123.805 120.300 0.282 0.000 2.327 81 Y HA 0.255 4.798 4.550 -0.012 0.000 0.336 81 Y C 0.088 176.145 175.900 0.262 0.000 1.035 81 Y CA -0.848 57.345 58.100 0.155 0.000 1.165 81 Y CB 0.218 38.840 38.460 0.269 0.000 1.181 81 Y HN 0.452 nan 8.280 nan 0.000 0.494 82 N N 7.619 126.206 118.700 -0.189 0.000 2.470 82 N HA 0.222 4.956 4.740 -0.011 0.000 0.268 82 N C -0.528 174.972 175.510 -0.017 0.000 1.136 82 N CA 0.116 53.121 53.050 -0.074 0.000 0.961 82 N CB 1.011 39.414 38.487 -0.141 0.000 1.067 82 N HN 0.721 nan 8.380 nan 0.000 0.468 83 I N -1.526 119.112 120.570 0.113 0.000 2.910 83 I HA 0.402 4.565 4.170 -0.011 0.000 0.310 83 I C 0.866 177.006 176.117 0.038 0.000 1.043 83 I CA -0.961 60.408 61.300 0.115 0.000 1.053 83 I CB 1.934 39.994 38.000 0.099 0.000 1.242 83 I HN 0.167 nan 8.210 nan 0.000 0.452 84 K N 2.082 122.496 120.400 0.023 0.000 2.288 84 K HA 0.118 4.431 4.320 -0.011 0.000 0.201 84 K C 0.993 177.588 176.600 -0.009 0.000 1.048 84 K CA 0.739 57.028 56.287 0.004 0.000 0.956 84 K CB -0.126 32.376 32.500 0.002 0.000 0.746 84 K HN 0.869 nan 8.250 nan 0.000 0.461 85 G N 1.113 109.901 108.800 -0.020 0.000 2.557 85 G HA2 0.172 4.126 3.960 -0.011 0.000 0.292 85 G HA3 0.172 4.126 3.960 -0.011 0.000 0.292 85 G C -0.966 173.920 174.900 -0.023 0.000 1.237 85 G CA -0.507 44.574 45.100 -0.032 0.000 0.978 85 G HN 0.068 nan 8.290 nan 0.000 0.498 86 E N -0.492 119.691 120.200 -0.029 0.000 2.171 86 E HA 0.359 4.702 4.350 -0.011 0.000 0.271 86 E C -0.307 176.274 176.600 -0.031 0.000 0.916 86 E CA -0.404 55.980 56.400 -0.026 0.000 0.774 86 E CB 1.608 31.291 29.700 -0.028 0.000 1.128 86 E HN 0.298 nan 8.360 nan 0.000 0.403 87 T N 2.909 117.446 114.554 -0.029 0.000 2.946 87 T HA -0.000 4.343 4.350 -0.011 0.000 0.311 87 T C 0.431 175.107 174.700 -0.039 0.000 1.063 87 T CA 0.064 62.145 62.100 -0.033 0.000 1.139 87 T CB 0.151 68.993 68.868 -0.043 0.000 0.994 87 T HN 0.428 nan 8.240 nan 0.000 0.547 88 R N 2.783 123.261 120.500 -0.036 0.000 2.637 88 R HA 0.303 4.636 4.340 -0.011 0.000 0.269 88 R C -0.385 175.886 176.300 -0.049 0.000 1.089 88 R CA -0.577 55.500 56.100 -0.038 0.000 1.177 88 R CB 0.409 30.692 30.300 -0.029 0.000 1.091 88 R HN 0.537 nan 8.270 nan 0.000 0.540 89 N N -0.762 117.906 118.700 -0.052 0.000 2.489 89 N HA 0.379 5.113 4.740 -0.011 0.000 0.284 89 N C -1.344 174.143 175.510 -0.038 0.000 1.158 89 N CA -0.466 52.547 53.050 -0.062 0.000 0.965 89 N CB 1.675 40.122 38.487 -0.068 0.000 1.195 89 N HN 0.444 nan 8.380 nan 0.000 0.506 90 C N 1.447 120.724 119.300 -0.039 0.000 2.698 90 C HA 0.522 4.975 4.460 -0.011 0.000 0.309 90 C C -0.996 173.980 174.990 -0.025 0.000 1.186 90 C CA -0.819 58.187 59.018 -0.019 0.000 1.474 90 C CB 0.651 28.386 27.740 -0.009 0.000 2.020 90 C HN 0.536 nan 8.230 nan 0.000 0.474 91 I N 2.760 123.333 120.570 0.005 0.000 2.377 91 I HA 0.611 4.774 4.170 -0.011 0.000 0.293 91 I C 0.346 176.486 176.117 0.039 0.000 0.987 91 I CA -0.299 61.017 61.300 0.027 0.000 1.185 91 I CB 1.113 39.176 38.000 0.105 0.000 1.341 91 I HN 0.800 nan 8.210 nan 0.000 0.455 92 A N 7.802 130.638 122.820 0.026 0.000 2.311 92 A HA 0.764 5.078 4.320 -0.011 0.000 0.306 92 A C -0.491 177.162 177.584 0.115 0.000 1.189 92 A CA -0.475 51.595 52.037 0.056 0.000 0.791 92 A CB 0.565 19.579 19.000 0.024 0.000 1.172 92 A HN 0.629 nan 8.150 nan 0.000 0.481 93 I N 3.338 124.005 120.570 0.162 0.000 2.307 93 I HA 0.206 4.369 4.170 -0.011 0.000 0.289 93 I C -0.978 175.301 176.117 0.271 0.000 1.021 93 I CA -0.593 60.838 61.300 0.217 0.000 1.224 93 I CB 1.228 39.310 38.000 0.138 0.000 1.376 93 I HN 0.366 nan 8.210 nan 0.000 0.470 94 L N 7.988 129.338 121.223 0.211 0.000 2.259 94 L HA 0.368 4.701 4.340 -0.011 0.000 0.288 94 L C -0.304 176.680 176.870 0.192 0.000 1.051 94 L CA -0.215 54.715 54.840 0.150 0.000 0.824 94 L CB -0.378 41.730 42.059 0.083 0.000 1.206 94 L HN 0.624 nan 8.230 nan 0.000 0.429 95 H N -0.608 118.480 119.070 0.030 0.000 2.974 95 H HA 0.492 5.042 4.556 -0.011 0.000 0.366 95 H C -0.255 175.083 175.328 0.016 0.000 1.155 95 H CA -0.981 55.080 56.048 0.022 0.000 1.186 95 H CB 0.839 30.612 29.762 0.019 0.000 1.799 95 H HN 0.462 nan 8.280 nan 0.000 0.541 96 E N 1.911 122.097 120.200 -0.023 0.000 2.604 96 E HA -0.286 4.058 4.350 -0.011 0.000 0.255 96 E C 1.077 177.601 176.600 -0.127 0.000 1.164 96 E CA 1.361 57.728 56.400 -0.055 0.000 0.737 96 E CB -1.418 28.291 29.700 0.015 0.000 1.317 96 E HN 1.289 nan 8.360 nan 0.000 0.417 97 G N -0.771 107.949 108.800 -0.134 0.000 2.176 97 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.232 97 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.232 97 G C 0.013 174.818 174.900 -0.158 0.000 0.986 97 G CA 0.322 45.354 45.100 -0.113 0.000 0.643 97 G HN 0.303 nan 8.290 nan 0.000 0.522 98 Q N -0.284 119.330 119.800 -0.309 0.000 2.345 98 Q HA 0.616 4.949 4.340 -0.011 0.000 0.268 98 Q C -0.442 175.435 176.000 -0.205 0.000 1.054 98 Q CA -0.593 55.020 55.803 -0.318 0.000 0.835 98 Q CB 1.637 30.069 28.738 -0.512 0.000 1.339 98 Q HN 0.307 nan 8.270 nan 0.000 0.447 99 Q N 1.590 121.358 119.800 -0.054 0.000 2.466 99 Q HA 0.254 4.588 4.340 -0.011 0.000 0.242 99 Q C -0.954 175.102 176.000 0.092 0.000 1.046 99 Q CA -0.206 55.620 55.803 0.039 0.000 0.841 99 Q CB 1.232 29.987 28.738 0.028 0.000 1.193 99 Q HN 0.509 nan 8.270 nan 0.000 0.508 100 T N 3.079 117.748 114.554 0.192 0.000 2.727 100 T HA 0.210 4.553 4.350 -0.011 0.000 0.298 100 T C -0.143 174.622 174.700 0.108 0.000 0.942 100 T CA -0.255 61.947 62.100 0.170 0.000 0.997 100 T CB 0.550 69.552 68.868 0.224 0.000 0.917 100 T HN 0.366 nan 8.240 nan 0.000 0.487 101 E N 2.670 122.914 120.200 0.074 0.000 2.204 101 E HA 0.511 4.854 4.350 -0.011 0.000 0.276 101 E C -0.501 176.125 176.600 0.043 0.000 0.974 101 E CA -0.685 55.748 56.400 0.056 0.000 0.815 101 E CB 1.823 31.549 29.700 0.043 0.000 1.119 101 E HN 0.520 nan 8.360 nan 0.000 0.393 102 I N 3.783 124.375 120.570 0.038 0.000 2.410 102 I HA 0.249 4.413 4.170 -0.011 0.000 0.286 102 I C -0.814 175.314 176.117 0.018 0.000 1.009 102 I CA -0.457 60.858 61.300 0.026 0.000 1.111 102 I CB 0.860 38.876 38.000 0.026 0.000 1.262 102 I HN 0.282 nan 8.210 nan 0.000 0.443 103 L N 6.445 127.676 121.223 0.013 0.000 2.305 103 L HA 0.464 4.798 4.340 -0.011 0.000 0.284 103 L C -0.042 176.829 176.870 0.002 0.000 1.013 103 L CA -0.597 54.248 54.840 0.009 0.000 0.819 103 L CB 1.524 43.591 42.059 0.013 0.000 1.227 103 L HN 0.579 nan 8.230 nan 0.000 0.417 104 E N 1.915 122.112 120.200 -0.004 0.000 2.289 104 E HA 0.036 4.380 4.350 -0.011 0.000 0.278 104 E C 0.488 177.080 176.600 -0.013 0.000 1.032 104 E CA -0.140 56.254 56.400 -0.011 0.000 0.854 104 E CB 1.843 31.533 29.700 -0.017 0.000 1.046 104 E HN 0.499 nan 8.360 nan 0.000 0.409 105 Q N 2.811 122.600 119.800 -0.017 0.000 2.077 105 Q HA -0.186 4.147 4.340 -0.011 0.000 0.206 105 Q C 0.667 176.648 176.000 -0.031 0.000 0.989 105 Q CA 1.673 57.462 55.803 -0.024 0.000 0.853 105 Q CB -0.034 28.687 28.738 -0.028 0.000 0.907 105 Q HN 0.831 nan 8.270 nan 0.000 0.418 106 G N -0.167 108.612 108.800 -0.035 0.000 2.631 106 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.504 106 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.504 106 G C -2.639 172.226 174.900 -0.057 0.000 1.306 106 G CA -0.421 44.654 45.100 -0.041 0.000 0.897 106 G HN 0.343 nan 8.290 nan 0.000 0.520 107 P HA 0.352 nan 4.420 nan 0.000 0.274 107 P C -0.412 176.814 177.300 -0.123 0.000 1.237 107 P CA -0.087 62.961 63.100 -0.086 0.000 0.793 107 P CB 1.003 32.650 31.700 -0.087 0.000 0.977 108 E N 1.198 121.324 120.200 -0.123 0.000 2.227 108 E HA 0.268 4.611 4.350 -0.011 0.000 0.282 108 E C -0.441 176.038 176.600 -0.203 0.000 1.015 108 E CA -0.662 55.649 56.400 -0.149 0.000 0.823 108 E CB 0.352 29.988 29.700 -0.107 0.000 1.081 108 E HN 0.223 nan 8.360 nan 0.000 0.396 109 I N 5.060 125.454 120.570 -0.292 0.000 2.325 109 I HA 0.091 4.254 4.170 -0.011 0.000 0.291 109 I C 0.435 176.401 176.117 -0.252 0.000 1.019 109 I CA -0.578 60.484 61.300 -0.395 0.000 1.302 109 I CB 0.282 37.846 38.000 -0.727 0.000 1.401 109 I HN 0.662 nan 8.210 nan 0.000 0.485 110 D N 5.602 125.905 120.400 -0.162 0.000 2.398 110 D HA 0.070 4.703 4.640 -0.011 0.000 0.264 110 D C 0.664 176.925 176.300 -0.065 0.000 1.263 110 D CA -0.261 53.686 54.000 -0.089 0.000 1.037 110 D CB 0.560 41.335 40.800 -0.041 0.000 1.101 110 D HN 0.380 nan 8.370 nan 0.000 0.551 111 N N -0.811 117.877 118.700 -0.021 0.000 2.171 111 N HA -0.132 4.601 4.740 -0.011 0.000 0.184 111 N C 1.656 177.195 175.510 0.048 0.000 1.021 111 N CA 0.728 53.783 53.050 0.008 0.000 0.854 111 N CB -0.032 38.464 38.487 0.014 0.000 0.994 111 N HN 0.513 nan 8.380 nan 0.000 0.426 112 Q N 0.943 120.781 119.800 0.063 0.000 2.119 112 Q HA -0.099 4.234 4.340 -0.011 0.000 0.201 112 Q C 1.514 177.607 176.000 0.155 0.000 0.972 112 Q CA 1.101 56.967 55.803 0.104 0.000 0.847 112 Q CB 0.096 28.898 28.738 0.106 0.000 0.903 112 Q HN 0.452 nan 8.270 nan 0.000 0.433 113 E N 0.310 120.601 120.200 0.151 0.000 2.072 113 E HA -0.123 4.220 4.350 -0.011 0.000 0.190 113 E C 1.979 178.663 176.600 0.140 0.000 0.982 113 E CA 0.767 57.306 56.400 0.231 0.000 0.803 113 E CB -0.093 29.721 29.700 0.190 0.000 0.755 113 E HN 0.312 nan 8.360 nan 0.000 0.453 114 A N 1.729 124.598 122.820 0.082 0.000 1.883 114 A HA -0.171 4.142 4.320 -0.011 0.000 0.217 114 A C 2.412 180.201 177.584 0.343 0.000 1.186 114 A CA 1.905 54.054 52.037 0.188 0.000 0.624 114 A CB -0.736 18.277 19.000 0.021 0.000 0.822 114 A HN 0.294 nan 8.150 nan 0.000 0.444 115 A N -0.720 122.220 122.820 0.200 0.000 1.898 115 A HA 0.176 4.489 4.320 -0.011 0.000 0.216 115 A C 2.403 180.056 177.584 0.115 0.000 1.181 115 A CA 1.837 53.969 52.037 0.159 0.000 0.620 115 A CB -1.309 17.759 19.000 0.114 0.000 0.819 115 A HN 0.731 nan 8.150 nan 0.000 0.442 116 G N -1.303 107.545 108.800 0.080 0.000 2.408 116 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.217 116 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.217 116 G C 1.450 176.230 174.900 -0.200 0.000 1.150 116 G CA 1.069 46.192 45.100 0.037 0.000 0.776 116 G HN 0.500 nan 8.290 nan 0.000 0.542 117 F N 1.408 121.012 119.950 -0.576 0.000 2.134 117 F HA -0.079 4.442 4.527 -0.009 0.000 0.299 117 F C 2.369 178.163 175.800 -0.009 0.000 1.097 117 F CA 0.918 58.668 58.000 -0.417 0.000 1.264 117 F CB -0.025 38.783 39.000 -0.321 0.000 1.001 117 F HN -0.002 nan 8.300 nan 0.000 0.479 118 I N 0.798 121.376 120.570 0.013 0.000 2.194 118 I HA -0.298 3.866 4.170 -0.011 0.000 0.246 118 I C 2.333 178.409 176.117 -0.067 0.000 1.093 118 I CA 1.410 62.666 61.300 -0.073 0.000 1.355 118 I CB -1.328 36.667 38.000 -0.008 0.000 1.046 118 I HN 0.163 nan 8.210 nan 0.000 0.413 119 K N -0.378 120.012 120.400 -0.017 0.000 2.057 119 K HA -0.221 4.092 4.320 -0.011 0.000 0.207 119 K C 2.157 178.758 176.600 0.001 0.000 1.049 119 K CA 1.331 57.623 56.287 0.009 0.000 0.931 119 K CB -0.767 31.769 32.500 0.060 0.000 0.714 119 K HN 0.393 nan 8.250 nan 0.000 0.440 120 H N 0.148 119.152 119.070 -0.109 0.000 2.293 120 H HA -0.133 4.416 4.556 -0.011 0.000 0.300 120 H C 1.907 177.096 175.328 -0.233 0.000 1.082 120 H CA 2.014 57.995 56.048 -0.112 0.000 1.308 120 H CB -0.534 29.215 29.762 -0.022 0.000 1.375 120 H HN 0.137 nan 8.280 nan 0.000 0.495 121 F N 1.581 121.161 119.950 -0.617 0.000 2.120 121 F HA -0.201 4.320 4.527 -0.010 0.000 0.300 121 F C 2.275 177.853 175.800 -0.370 0.000 1.095 121 F CA 2.078 59.709 58.000 -0.615 0.000 1.249 121 F CB -0.279 38.289 39.000 -0.721 0.000 0.995 121 F HN 0.314 nan 8.300 nan 0.000 0.480 122 E N -0.296 119.760 120.200 -0.241 0.000 2.085 122 E HA -0.286 4.057 4.350 -0.011 0.000 0.194 122 E C 2.193 178.623 176.600 -0.283 0.000 0.994 122 E CA 1.655 57.916 56.400 -0.232 0.000 0.801 122 E CB -0.301 29.344 29.700 -0.092 0.000 0.743 122 E HN 0.628 nan 8.360 nan 0.000 0.453 123 Q N 0.396 120.044 119.800 -0.252 0.000 2.061 123 Q HA -0.159 4.174 4.340 -0.011 0.000 0.204 123 Q C 2.394 178.207 176.000 -0.312 0.000 0.984 123 Q CA 1.147 56.813 55.803 -0.227 0.000 0.846 123 Q CB -0.188 28.452 28.738 -0.164 0.000 0.902 123 Q HN 0.326 nan 8.270 nan 0.000 0.421 124 L N 0.128 121.072 121.223 -0.466 0.000 2.191 124 L HA -0.174 4.160 4.340 -0.011 0.000 0.212 124 L C 2.210 178.814 176.870 -0.444 0.000 1.103 124 L CA 0.241 54.803 54.840 -0.463 0.000 0.769 124 L CB -0.335 41.392 42.059 -0.552 0.000 0.908 124 L HN 0.224 nan 8.230 nan 0.000 0.438 125 L N 0.010 120.898 121.223 -0.558 0.000 2.191 125 L HA -0.166 4.167 4.340 -0.011 0.000 0.212 125 L C 2.523 179.229 176.870 -0.273 0.000 1.103 125 L CA 1.565 56.115 54.840 -0.483 0.000 0.769 125 L CB -0.636 41.108 42.059 -0.526 0.000 0.908 125 L HN 0.213 nan 8.230 nan 0.000 0.438 126 E N 0.414 120.478 120.200 -0.227 0.000 2.333 126 E HA -0.188 4.155 4.350 -0.011 0.000 0.198 126 E C 1.223 177.750 176.600 -0.122 0.000 1.007 126 E CA 0.914 57.226 56.400 -0.148 0.000 0.845 126 E CB -0.196 29.430 29.700 -0.124 0.000 0.766 126 E HN 0.648 nan 8.360 nan 0.000 0.507 127 K N -0.456 119.857 120.400 -0.144 0.000 2.646 127 K HA 0.376 4.689 4.320 -0.011 0.000 0.206 127 K C -0.179 176.354 176.600 -0.113 0.000 1.069 127 K CA -0.135 56.086 56.287 -0.110 0.000 1.067 127 K CB 0.893 33.329 32.500 -0.106 0.000 0.807 127 K HN -0.220 nan 8.250 nan 0.000 0.482 128 V N 1.145 120.983 119.914 -0.126 0.000 2.841 128 V HA 0.182 4.296 4.120 -0.011 0.000 0.310 128 V C -0.044 175.993 176.094 -0.095 0.000 1.090 128 V CA -0.584 61.639 62.300 -0.129 0.000 0.930 128 V CB 2.110 33.826 31.823 -0.177 0.000 1.014 128 V HN 0.322 nan 8.190 nan 0.000 0.425 129 E N 1.944 122.089 120.200 -0.092 0.000 2.490 129 E HA 0.578 4.921 4.350 -0.011 0.000 0.209 129 E C 0.147 176.712 176.600 -0.059 0.000 0.971 129 E CA 0.464 56.830 56.400 -0.057 0.000 0.988 129 E CB 1.468 31.147 29.700 -0.035 0.000 1.029 129 E HN 0.775 nan 8.360 nan 0.000 0.496 130 A N 0.528 123.300 122.820 -0.080 0.000 2.594 130 A HA 0.619 4.932 4.320 -0.011 0.000 0.295 130 A C -1.356 176.206 177.584 -0.037 0.000 1.071 130 A CA -0.551 51.454 52.037 -0.053 0.000 0.685 130 A CB 1.780 20.734 19.000 -0.077 0.000 1.285 130 A HN -0.031 nan 8.150 nan 0.000 0.405 131 V N 0.900 120.816 119.914 0.003 0.000 2.531 131 V HA 0.718 4.832 4.120 -0.011 0.000 0.301 131 V C 0.222 176.328 176.094 0.020 0.000 1.034 131 V CA -0.197 62.128 62.300 0.042 0.000 0.865 131 V CB 1.562 33.471 31.823 0.143 0.000 0.995 131 V HN 1.486 nan 8.190 nan 0.000 0.424 132 A N 6.467 129.292 122.820 0.009 0.000 2.271 132 A HA 0.886 5.200 4.320 -0.011 0.000 0.317 132 A C -0.688 176.885 177.584 -0.018 0.000 1.245 132 A CA -0.402 51.627 52.037 -0.014 0.000 0.857 132 A CB 0.423 19.412 19.000 -0.019 0.000 1.175 132 A HN 0.782 nan 8.150 nan 0.000 0.512 133 I N 2.237 122.764 120.570 -0.072 0.000 2.382 133 I HA 0.363 4.526 4.170 -0.011 0.000 0.286 133 I C -0.105 175.926 176.117 -0.142 0.000 1.002 133 I CA -0.031 61.182 61.300 -0.146 0.000 1.135 133 I CB 1.970 39.760 38.000 -0.351 0.000 1.288 133 I HN 0.510 nan 8.210 nan 0.000 0.448 134 S N 3.630 119.296 115.700 -0.055 0.000 2.526 134 S HA 0.908 5.371 4.470 -0.011 0.000 0.293 134 S C 0.017 174.659 174.600 0.071 0.000 1.092 134 S CA -0.448 57.752 58.200 0.000 0.000 0.980 134 S CB 2.091 65.309 63.200 0.030 0.000 1.048 134 S HN 1.110 nan 8.310 nan 0.000 0.483 135 G N 1.907 110.762 108.800 0.092 0.000 2.707 135 G HA2 -0.042 3.911 3.960 -0.011 0.000 0.686 135 G HA3 -0.042 3.911 3.960 -0.011 0.000 0.686 135 G C -0.281 174.759 174.900 0.233 0.000 1.315 135 G CA -0.482 44.701 45.100 0.139 0.000 0.832 135 G HN 1.258 nan 8.290 nan 0.000 0.573 136 S N -0.714 115.094 115.700 0.178 0.000 2.681 136 S HA 0.775 5.238 4.470 -0.011 0.000 0.270 136 S C 0.591 175.251 174.600 0.100 0.000 1.209 136 S CA -0.795 57.504 58.200 0.165 0.000 0.988 136 S CB 1.300 64.553 63.200 0.088 0.000 1.006 136 S HN 0.971 nan 8.310 nan 0.000 0.558 137 L N 2.179 123.382 121.223 -0.034 0.000 2.349 137 L HA 0.386 4.720 4.340 -0.011 0.000 0.275 137 L C -1.879 174.929 176.870 -0.104 0.000 1.115 137 L CA -1.950 52.799 54.840 -0.152 0.000 0.820 137 L CB 0.190 42.080 42.059 -0.281 0.000 1.135 137 L HN 0.535 nan 8.230 nan 0.000 0.445 138 P HA 0.008 nan 4.420 nan 0.000 0.269 138 P C -0.720 176.473 177.300 -0.178 0.000 1.215 138 P CA -0.480 62.541 63.100 -0.131 0.000 0.780 138 P CB 0.575 32.179 31.700 -0.160 0.000 0.898 139 K N 0.771 121.084 120.400 -0.146 0.000 2.469 139 K HA 0.141 4.455 4.320 -0.011 0.000 0.274 139 K C 1.069 177.558 176.600 -0.186 0.000 0.983 139 K CA 0.838 57.041 56.287 -0.140 0.000 0.974 139 K CB -0.595 31.843 32.500 -0.103 0.000 0.913 139 K HN 0.776 nan 8.250 nan 0.000 0.493 140 G N 2.528 111.230 108.800 -0.162 0.000 2.241 140 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.244 140 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.244 140 G C 0.046 174.819 174.900 -0.211 0.000 0.998 140 G CA 0.199 45.196 45.100 -0.172 0.000 0.621 140 G HN 0.500 nan 8.290 nan 0.000 0.519 141 L N 1.321 122.380 121.223 -0.274 0.000 2.326 141 L HA 0.325 4.658 4.340 -0.011 0.000 0.278 141 L C 0.886 177.640 176.870 -0.194 0.000 1.092 141 L CA -0.880 53.749 54.840 -0.352 0.000 0.810 141 L CB 0.862 42.581 42.059 -0.567 0.000 1.153 141 L HN 0.189 nan 8.230 nan 0.000 0.439 142 N N 2.517 121.155 118.700 -0.105 0.000 2.356 142 N HA -0.091 4.643 4.740 -0.011 0.000 0.252 142 N C 0.917 176.428 175.510 0.002 0.000 1.241 142 N CA 0.151 53.197 53.050 -0.007 0.000 0.861 142 N CB 0.944 39.478 38.487 0.078 0.000 1.075 142 N HN 0.654 nan 8.380 nan 0.000 0.461 143 Q N 1.415 121.214 119.800 -0.002 0.000 2.500 143 Q HA -0.123 4.210 4.340 -0.011 0.000 0.213 143 Q C 0.092 176.111 176.000 0.032 0.000 0.974 143 Q CA 0.927 56.727 55.803 -0.004 0.000 0.918 143 Q CB -0.051 28.685 28.738 -0.002 0.000 0.980 143 Q HN 0.550 nan 8.270 nan 0.000 0.505 144 D N -0.727 119.714 120.400 0.067 0.000 2.358 144 D HA -0.090 4.543 4.640 -0.011 0.000 0.224 144 D C 0.966 177.333 176.300 0.111 0.000 1.123 144 D CA -0.467 53.586 54.000 0.088 0.000 0.833 144 D CB -0.274 40.574 40.800 0.082 0.000 0.946 144 D HN 0.213 nan 8.370 nan 0.000 0.505 145 Y N 0.617 120.883 120.300 -0.057 0.000 2.200 145 Y HA -0.196 4.349 4.550 -0.008 0.000 0.290 145 Y C 1.377 177.281 175.900 0.006 0.000 1.137 145 Y CA 1.461 59.523 58.100 -0.063 0.000 1.163 145 Y CB -0.201 38.169 38.460 -0.150 0.000 0.988 145 Y HN -0.115 nan 8.280 nan 0.000 0.518 146 Y N -0.652 119.706 120.300 0.097 0.000 2.181 146 Y HA -0.192 4.352 4.550 -0.010 0.000 0.288 146 Y C 2.631 178.510 175.900 -0.036 0.000 1.146 146 Y CA 0.706 58.807 58.100 0.002 0.000 1.164 146 Y CB -1.452 37.037 38.460 0.048 0.000 0.982 146 Y HN 0.180 nan 8.280 nan 0.000 0.515 147 A N -0.110 122.812 122.820 0.171 0.000 1.908 147 A HA -0.286 4.027 4.320 -0.011 0.000 0.218 147 A C 2.200 179.805 177.584 0.035 0.000 1.181 147 A CA 1.939 54.057 52.037 0.133 0.000 0.627 147 A CB -0.800 18.295 19.000 0.158 0.000 0.818 147 A HN 0.543 nan 8.150 nan 0.000 0.445 148 Q N -0.665 119.105 119.800 -0.049 0.000 2.096 148 Q HA -0.137 4.196 4.340 -0.011 0.000 0.204 148 Q C 2.063 177.932 176.000 -0.219 0.000 0.982 148 Q CA 1.688 57.394 55.803 -0.160 0.000 0.850 148 Q CB -0.299 28.297 28.738 -0.236 0.000 0.901 148 Q HN 0.768 nan 8.270 nan 0.000 0.422 149 I N 0.181 120.596 120.570 -0.259 0.000 2.202 149 I HA -0.265 3.898 4.170 -0.011 0.000 0.242 149 I C 2.124 178.145 176.117 -0.160 0.000 1.091 149 I CA 1.001 62.086 61.300 -0.358 0.000 1.368 149 I CB -0.221 37.493 38.000 -0.477 0.000 1.058 149 I HN 0.212 nan 8.210 nan 0.000 0.410 150 I N 0.697 121.227 120.570 -0.067 0.000 2.286 150 I HA -0.304 3.859 4.170 -0.011 0.000 0.248 150 I C 2.618 178.726 176.117 -0.015 0.000 1.115 150 I CA 1.436 62.744 61.300 0.014 0.000 1.392 150 I CB -0.398 37.649 38.000 0.078 0.000 1.065 150 I HN 0.320 nan 8.210 nan 0.000 0.418 151 E N 1.088 121.188 120.200 -0.167 0.000 2.077 151 E HA -0.239 4.104 4.350 -0.011 0.000 0.193 151 E C 2.327 178.773 176.600 -0.257 0.000 0.989 151 E CA 0.992 57.094 56.400 -0.496 0.000 0.800 151 E CB 0.146 29.289 29.700 -0.928 0.000 0.746 151 E HN 0.285 nan 8.360 nan 0.000 0.452 152 R N 0.321 120.749 120.500 -0.119 0.000 2.096 152 R HA -0.107 4.227 4.340 -0.011 0.000 0.235 152 R C 2.460 178.787 176.300 0.044 0.000 1.127 152 R CA 1.217 57.314 56.100 -0.005 0.000 0.968 152 R CB -1.346 29.033 30.300 0.132 0.000 0.861 152 R HN 0.369 nan 8.270 nan 0.000 0.440 153 C N 0.918 120.278 119.300 0.101 0.000 2.453 153 C HA -0.027 4.427 4.460 -0.011 0.000 0.277 153 C C 2.713 177.733 174.990 0.050 0.000 1.262 153 C CA 0.340 59.415 59.018 0.095 0.000 1.718 153 C CB -0.616 27.207 27.740 0.138 0.000 2.031 153 C HN 0.468 nan 8.230 nan 0.000 0.480 154 Q N 0.897 120.726 119.800 0.050 0.000 2.135 154 Q HA -0.187 4.146 4.340 -0.011 0.000 0.204 154 Q C 2.058 178.088 176.000 0.048 0.000 0.981 154 Q CA 1.265 57.110 55.803 0.071 0.000 0.856 154 Q CB -0.824 27.996 28.738 0.136 0.000 0.902 154 Q HN 0.765 nan 8.270 nan 0.000 0.425 155 N N 0.371 119.077 118.700 0.011 0.000 2.166 155 N HA -0.144 4.590 4.740 -0.011 0.000 0.186 155 N C 1.060 176.573 175.510 0.005 0.000 1.019 155 N CA 0.846 53.899 53.050 0.004 0.000 0.856 155 N CB 0.250 38.721 38.487 -0.026 0.000 0.993 155 N HN 0.025 nan 8.380 nan 0.000 0.426 156 K N 0.017 120.416 120.400 -0.002 0.000 2.404 156 K HA 0.090 4.403 4.320 -0.011 0.000 0.194 156 K C 0.848 177.452 176.600 0.006 0.000 1.023 156 K CA 0.537 56.818 56.287 -0.010 0.000 1.094 156 K CB 0.016 32.494 32.500 -0.037 0.000 0.841 156 K HN 0.372 nan 8.250 nan 0.000 0.523 157 G N 1.545 110.359 108.800 0.024 0.000 2.176 157 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.252 157 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.252 157 G C -0.038 174.888 174.900 0.044 0.000 1.024 157 G CA 0.212 45.336 45.100 0.039 0.000 0.755 157 G HN 0.116 nan 8.290 nan 0.000 0.507 158 V N 2.648 122.584 119.914 0.035 0.000 2.348 158 V HA 0.393 4.506 4.120 -0.011 0.000 0.270 158 V C -1.138 174.988 176.094 0.053 0.000 1.037 158 V CA -1.514 60.804 62.300 0.031 0.000 0.872 158 V CB 1.388 33.211 31.823 -0.000 0.000 1.002 158 V HN 0.269 nan 8.190 nan 0.000 0.464 159 P HA 0.138 nan 4.420 nan 0.000 0.268 159 P C -0.701 176.632 177.300 0.055 0.000 1.205 159 P CA 0.090 63.232 63.100 0.070 0.000 0.771 159 P CB 1.127 32.874 31.700 0.079 0.000 0.858 160 V N 4.628 124.579 119.914 0.063 0.000 2.448 160 V HA 0.252 4.366 4.120 -0.011 0.000 0.295 160 V C 0.273 176.384 176.094 0.029 0.000 1.025 160 V CA -0.571 61.754 62.300 0.043 0.000 0.859 160 V CB 1.394 33.243 31.823 0.044 0.000 0.988 160 V HN 0.316 nan 8.190 nan 0.000 0.431 161 I N 6.061 126.631 120.570 -0.001 0.000 2.312 161 I HA 0.384 4.547 4.170 -0.011 0.000 0.290 161 I C -0.384 175.711 176.117 -0.038 0.000 1.008 161 I CA -0.194 61.096 61.300 -0.017 0.000 1.226 161 I CB 1.334 39.309 38.000 -0.041 0.000 1.371 161 I HN 0.398 nan 8.210 nan 0.000 0.468 162 L N 6.789 127.992 121.223 -0.032 0.000 2.265 162 L HA 0.505 4.838 4.340 -0.011 0.000 0.289 162 L C -0.685 176.160 176.870 -0.042 0.000 1.033 162 L CA 0.037 54.836 54.840 -0.069 0.000 0.814 162 L CB 0.905 42.931 42.059 -0.056 0.000 1.203 162 L HN 0.458 nan 8.230 nan 0.000 0.423 163 D N 4.980 125.346 120.400 -0.057 0.000 2.462 163 D HA 0.431 5.065 4.640 -0.011 0.000 0.249 163 D C -0.966 175.331 176.300 -0.006 0.000 1.117 163 D CA -0.135 53.854 54.000 -0.017 0.000 0.900 163 D CB 0.488 41.283 40.800 -0.007 0.000 1.039 163 D HN 0.677 nan 8.370 nan 0.000 0.516 164 C N 1.248 120.560 119.300 0.020 0.000 3.291 164 C HA 0.981 5.435 4.460 -0.011 0.000 0.316 164 C C -0.357 174.683 174.990 0.082 0.000 1.391 164 C CA -0.632 58.428 59.018 0.069 0.000 1.394 164 C CB 1.240 29.049 27.740 0.115 0.000 1.744 164 C HN 0.480 nan 8.230 nan 0.000 0.461 165 S N 0.165 115.922 115.700 0.095 0.000 2.806 165 S HA 0.973 5.436 4.470 -0.011 0.000 0.306 165 S C 0.439 175.091 174.600 0.086 0.000 1.167 165 S CA 0.438 58.690 58.200 0.087 0.000 0.847 165 S CB 0.684 63.928 63.200 0.073 0.000 1.216 165 S HN 3.039 nan 8.310 nan 0.000 0.532 166 G N 1.212 110.058 108.800 0.077 0.000 2.574 166 G HA2 -0.021 3.932 3.960 -0.011 0.000 0.286 166 G HA3 -0.021 3.932 3.960 -0.011 0.000 0.286 166 G C 1.090 176.029 174.900 0.064 0.000 1.212 166 G CA 0.919 46.059 45.100 0.066 0.000 0.979 166 G HN 1.880 nan 8.290 nan 0.000 0.557 167 A N -1.702 121.151 122.820 0.055 0.000 1.933 167 A HA 0.115 4.428 4.320 -0.011 0.000 0.218 167 A C 2.625 180.246 177.584 0.063 0.000 1.175 167 A CA 3.230 55.296 52.037 0.048 0.000 0.628 167 A CB -1.142 17.879 19.000 0.035 0.000 0.814 167 A HN 1.414 nan 8.150 nan 0.000 0.444 168 T N 0.363 114.966 114.554 0.081 0.000 2.607 168 T HA -0.205 4.139 4.350 -0.011 0.000 0.267 168 T C 1.844 176.635 174.700 0.150 0.000 1.049 168 T CA 1.675 63.849 62.100 0.123 0.000 1.162 168 T CB -0.531 68.432 68.868 0.159 0.000 0.863 168 T HN 0.322 nan 8.240 nan 0.000 0.424 169 L N 1.193 122.494 121.223 0.130 0.000 1.989 169 L HA -0.128 4.206 4.340 -0.011 0.000 0.211 169 L C 2.648 179.572 176.870 0.089 0.000 1.071 169 L CA 2.035 56.944 54.840 0.115 0.000 0.749 169 L CB -1.051 41.072 42.059 0.107 0.000 0.890 169 L HN 0.282 nan 8.230 nan 0.000 0.431 170 Q N -1.373 118.466 119.800 0.066 0.000 2.152 170 Q HA -0.225 4.109 4.340 -0.011 0.000 0.206 170 Q C 1.905 177.922 176.000 0.028 0.000 0.985 170 Q CA 2.652 58.472 55.803 0.029 0.000 0.863 170 Q CB -0.199 28.550 28.738 0.020 0.000 0.904 170 Q HN 0.617 nan 8.270 nan 0.000 0.422 171 T N -0.345 114.241 114.554 0.053 0.000 2.720 171 T HA -0.139 4.205 4.350 -0.011 0.000 0.268 171 T C 1.757 176.499 174.700 0.069 0.000 1.037 171 T CA 1.444 63.578 62.100 0.057 0.000 1.144 171 T CB -0.264 68.646 68.868 0.070 0.000 0.864 171 T HN 0.122 nan 8.240 nan 0.000 0.444 172 V N 1.543 121.514 119.914 0.096 0.000 2.307 172 V HA -0.070 4.043 4.120 -0.011 0.000 0.245 172 V C 2.477 178.608 176.094 0.062 0.000 1.045 172 V CA 1.317 63.678 62.300 0.103 0.000 1.024 172 V CB -0.693 31.206 31.823 0.127 0.000 0.651 172 V HN 0.459 nan 8.190 nan 0.000 0.449 173 L N -0.231 121.014 121.223 0.037 0.000 2.127 173 L HA -0.220 4.114 4.340 -0.011 0.000 0.211 173 L C 2.275 179.120 176.870 -0.041 0.000 1.089 173 L CA 1.677 56.510 54.840 -0.012 0.000 0.757 173 L CB -0.599 41.413 42.059 -0.079 0.000 0.899 173 L HN 0.416 nan 8.230 nan 0.000 0.434 174 E N -0.189 119.995 120.200 -0.026 0.000 2.474 174 E HA -0.029 4.314 4.350 -0.011 0.000 0.194 174 E C 0.510 177.098 176.600 -0.020 0.000 1.041 174 E CA -0.196 56.185 56.400 -0.032 0.000 0.874 174 E CB 0.132 29.816 29.700 -0.026 0.000 0.914 174 E HN 0.587 nan 8.360 nan 0.000 0.498 175 N N 0.454 119.154 118.700 0.001 0.000 2.495 175 N HA 0.081 4.814 4.740 -0.011 0.000 0.280 175 N C -1.750 173.722 175.510 -0.064 0.000 1.168 175 N CA -1.334 51.715 53.050 -0.003 0.000 0.978 175 N CB 1.072 39.598 38.487 0.065 0.000 1.191 175 N HN -0.329 nan 8.380 nan 0.000 0.497 176 P HA -0.068 nan 4.420 nan 0.000 0.229 176 P C -0.711 176.336 177.300 -0.420 0.000 1.160 176 P CA 0.985 63.874 63.100 -0.351 0.000 0.777 176 P CB -0.054 31.318 31.700 -0.547 0.000 0.814 177 Y N 1.343 121.660 120.300 0.028 0.000 2.477 177 Y HA 0.265 4.808 4.550 -0.012 0.000 0.349 177 Y C 1.003 176.926 175.900 0.038 0.000 0.977 177 Y CA -0.629 57.490 58.100 0.031 0.000 1.214 177 Y CB 0.449 38.926 38.460 0.029 0.000 1.124 177 Y HN -0.288 nan 8.280 nan 0.000 0.521 178 K N 5.653 126.143 120.400 0.151 0.000 2.156 178 K HA 0.399 4.713 4.320 -0.011 0.000 0.271 178 K C -2.670 173.998 176.600 0.114 0.000 0.995 178 K CA -2.148 54.203 56.287 0.107 0.000 0.890 178 K CB 1.198 33.743 32.500 0.075 0.000 1.073 178 K HN 0.329 nan 8.250 nan 0.000 0.454 179 P HA 0.117 nan 4.420 nan 0.000 0.272 179 P C 0.232 177.597 177.300 0.109 0.000 1.230 179 P CA -0.165 62.989 63.100 0.091 0.000 0.788 179 P CB 0.619 32.363 31.700 0.072 0.000 0.949 180 T N -0.605 114.018 114.554 0.115 0.000 2.894 180 T HA 0.073 4.417 4.350 -0.011 0.000 0.258 180 T C 0.765 175.590 174.700 0.208 0.000 1.043 180 T CA 0.852 63.047 62.100 0.158 0.000 1.141 180 T CB 0.002 68.966 68.868 0.160 0.000 0.873 180 T HN 0.216 nan 8.240 nan 0.000 0.449 181 V N 3.101 123.105 119.914 0.149 0.000 2.531 181 V HA 0.593 4.706 4.120 -0.011 0.000 0.301 181 V C -0.417 175.732 176.094 0.092 0.000 1.034 181 V CA -1.277 61.108 62.300 0.142 0.000 0.865 181 V CB 1.646 33.489 31.823 0.033 0.000 0.995 181 V HN 0.420 nan 8.190 nan 0.000 0.424 182 I N 1.317 121.952 120.570 0.108 0.000 2.957 182 I HA 0.742 4.906 4.170 -0.011 0.000 0.310 182 I C -0.362 175.790 176.117 0.058 0.000 1.063 182 I CA -0.766 60.582 61.300 0.081 0.000 1.033 182 I CB 2.375 40.446 38.000 0.119 0.000 1.230 182 I HN 0.622 nan 8.210 nan 0.000 0.447 183 K N 3.678 124.103 120.400 0.041 0.000 3.439 183 K HA 0.372 4.686 4.320 -0.011 0.000 0.170 183 K C -2.898 173.719 176.600 0.027 0.000 1.035 183 K CA -0.947 55.353 56.287 0.021 0.000 0.794 183 K CB 0.746 33.243 32.500 -0.005 0.000 0.795 183 K HN 0.554 nan 8.250 nan 0.000 0.519 184 P HA 0.093 nan 4.420 nan 0.000 0.275 184 P C -0.599 176.719 177.300 0.030 0.000 1.227 184 P CA -0.224 62.901 63.100 0.042 0.000 0.781 184 P CB 0.592 32.328 31.700 0.060 0.000 0.906 185 N N 2.229 120.952 118.700 0.039 0.000 2.317 185 N HA -0.017 4.716 4.740 -0.011 0.000 0.245 185 N C 1.226 176.766 175.510 0.050 0.000 1.294 185 N CA -0.384 52.692 53.050 0.043 0.000 0.924 185 N CB 0.013 38.526 38.487 0.043 0.000 1.186 185 N HN 0.404 nan 8.380 nan 0.000 0.495 186 I N -0.603 120.006 120.570 0.065 0.000 2.264 186 I HA -0.332 3.832 4.170 -0.011 0.000 0.248 186 I C 1.973 178.189 176.117 0.165 0.000 1.111 186 I CA 1.948 63.306 61.300 0.098 0.000 1.382 186 I CB -0.289 37.781 38.000 0.116 0.000 1.060 186 I HN 0.777 nan 8.210 nan 0.000 0.418 187 S N -0.162 115.617 115.700 0.132 0.000 2.357 187 S HA -0.187 4.276 4.470 -0.011 0.000 0.221 187 S C 1.829 176.512 174.600 0.138 0.000 1.031 187 S CA 1.094 59.382 58.200 0.146 0.000 0.982 187 S CB -0.641 62.615 63.200 0.092 0.000 0.853 187 S HN 0.560 nan 8.310 nan 0.000 0.458 188 E N 1.013 121.272 120.200 0.100 0.000 2.097 188 E HA -0.167 4.176 4.350 -0.011 0.000 0.196 188 E C 2.009 178.673 176.600 0.106 0.000 1.000 188 E CA 1.393 57.850 56.400 0.095 0.000 0.804 188 E CB -0.399 29.348 29.700 0.078 0.000 0.740 188 E HN 0.495 nan 8.360 nan 0.000 0.454 189 L N -0.210 121.051 121.223 0.063 0.000 1.994 189 L HA -0.211 4.122 4.340 -0.011 0.000 0.208 189 L C 1.988 178.863 176.870 0.008 0.000 1.071 189 L CA 1.768 56.601 54.840 -0.012 0.000 0.745 189 L CB -0.406 41.521 42.059 -0.220 0.000 0.892 189 L HN 0.097 nan 8.230 nan 0.000 0.431 190 Y N -0.189 120.168 120.300 0.095 0.000 2.263 190 Y HA -0.144 4.399 4.550 -0.011 0.000 0.292 190 Y C 2.720 178.669 175.900 0.083 0.000 1.130 190 Y CA 1.434 59.584 58.100 0.084 0.000 1.179 190 Y CB -0.515 37.971 38.460 0.043 0.000 0.998 190 Y HN 0.308 nan 8.280 nan 0.000 0.532 191 Q N -0.047 119.884 119.800 0.218 0.000 2.112 191 Q HA -0.240 4.094 4.340 -0.011 0.000 0.206 191 Q C 2.227 178.299 176.000 0.120 0.000 0.987 191 Q CA 1.818 57.706 55.803 0.141 0.000 0.858 191 Q CB -0.478 28.327 28.738 0.112 0.000 0.905 191 Q HN 0.502 nan 8.270 nan 0.000 0.420 192 L N 0.009 121.313 121.223 0.135 0.000 2.083 192 L HA -0.200 4.133 4.340 -0.011 0.000 0.209 192 L C 2.068 178.984 176.870 0.077 0.000 1.083 192 L CA 0.917 55.823 54.840 0.110 0.000 0.752 192 L CB -0.132 42.029 42.059 0.171 0.000 0.899 192 L HN 0.237 nan 8.230 nan 0.000 0.433 193 L N -1.007 120.293 121.223 0.128 0.000 2.446 193 L HA 0.050 4.384 4.340 -0.011 0.000 0.219 193 L C 0.353 177.284 176.870 0.101 0.000 1.116 193 L CA 0.004 54.910 54.840 0.110 0.000 0.844 193 L CB -0.148 42.016 42.059 0.175 0.000 0.970 193 L HN 0.360 nan 8.230 nan 0.000 0.457 194 N N 1.149 119.915 118.700 0.110 0.000 2.783 194 N HA -0.180 4.553 4.740 -0.011 0.000 0.247 194 N C -0.323 175.246 175.510 0.098 0.000 1.089 194 N CA 0.712 53.815 53.050 0.089 0.000 0.690 194 N CB -1.149 37.372 38.487 0.056 0.000 0.991 194 N HN 0.547 nan 8.380 nan 0.000 0.552 195 Q N -0.068 119.823 119.800 0.152 0.000 2.399 195 Q HA 0.559 4.893 4.340 -0.011 0.000 0.276 195 Q C -2.311 173.726 176.000 0.061 0.000 1.098 195 Q CA -1.621 54.262 55.803 0.133 0.000 0.827 195 Q CB 2.035 30.916 28.738 0.238 0.000 1.386 195 Q HN 0.027 nan 8.270 nan 0.000 0.443 196 P HA 0.012 nan 4.420 nan 0.000 0.272 196 P C -0.794 176.235 177.300 -0.451 0.000 1.223 196 P CA -0.260 62.746 63.100 -0.157 0.000 0.784 196 P CB 0.618 32.238 31.700 -0.133 0.000 0.923 197 L N 1.976 122.958 121.223 -0.401 0.000 2.416 197 L HA 0.281 4.614 4.340 -0.011 0.000 0.272 197 L C -0.003 176.516 176.870 -0.586 0.000 1.161 197 L CA 0.596 55.070 54.840 -0.609 0.000 0.845 197 L CB 0.174 42.125 42.059 -0.180 0.000 1.119 197 L HN 0.318 nan 8.230 nan 0.000 0.464 198 D N 3.098 123.070 120.400 -0.712 0.000 2.890 198 D HA 0.144 4.777 4.640 -0.011 0.000 0.233 198 D C -0.127 176.104 176.300 -0.115 0.000 1.306 198 D CA -0.303 53.495 54.000 -0.337 0.000 0.929 198 D CB 1.610 42.215 40.800 -0.326 0.000 1.512 198 D HN 0.697 nan 8.370 nan 0.000 0.568 199 E N 0.785 120.937 120.200 -0.080 0.000 2.478 199 E HA 0.014 4.357 4.350 -0.011 0.000 0.194 199 E C 0.612 177.166 176.600 -0.077 0.000 1.045 199 E CA 0.023 56.394 56.400 -0.048 0.000 0.868 199 E CB 0.441 30.119 29.700 -0.037 0.000 0.885 199 E HN 0.243 nan 8.360 nan 0.000 0.505 200 S N 0.755 116.404 115.700 -0.085 0.000 2.558 200 S HA -0.021 4.443 4.470 -0.011 0.000 0.288 200 S C 1.152 175.660 174.600 -0.153 0.000 1.318 200 S CA -0.307 57.836 58.200 -0.095 0.000 1.056 200 S CB 0.626 63.778 63.200 -0.081 0.000 0.853 200 S HN 0.285 nan 8.310 nan 0.000 0.505 201 L N 3.785 124.914 121.223 -0.157 0.000 2.017 201 L HA -0.087 4.246 4.340 -0.011 0.000 0.208 201 L C 2.574 179.275 176.870 -0.283 0.000 1.073 201 L CA 1.986 56.682 54.840 -0.240 0.000 0.745 201 L CB -0.443 41.546 42.059 -0.117 0.000 0.894 201 L HN 0.901 nan 8.230 nan 0.000 0.432 202 E N -0.640 119.454 120.200 -0.176 0.000 2.118 202 E HA -0.248 4.095 4.350 -0.011 0.000 0.195 202 E C 2.151 178.660 176.600 -0.152 0.000 0.992 202 E CA 1.520 57.826 56.400 -0.158 0.000 0.804 202 E CB 0.051 29.694 29.700 -0.095 0.000 0.741 202 E HN 0.639 nan 8.360 nan 0.000 0.458 203 S N -0.153 115.474 115.700 -0.121 0.000 2.406 203 S HA -0.076 4.387 4.470 -0.011 0.000 0.228 203 S C 2.005 176.583 174.600 -0.037 0.000 1.020 203 S CA 0.482 58.657 58.200 -0.043 0.000 0.965 203 S CB -0.298 62.896 63.200 -0.010 0.000 0.798 203 S HN 0.251 nan 8.310 nan 0.000 0.488 204 L N 0.898 121.989 121.223 -0.220 0.000 2.109 204 L HA 0.026 4.360 4.340 -0.011 0.000 0.207 204 L C 2.788 179.418 176.870 -0.400 0.000 1.086 204 L CA 1.165 55.750 54.840 -0.425 0.000 0.760 204 L CB -0.327 41.178 42.059 -0.924 0.000 0.910 204 L HN 0.288 nan 8.230 nan 0.000 0.437 205 K N -0.580 119.570 120.400 -0.417 0.000 2.026 205 K HA -0.197 4.117 4.320 -0.011 0.000 0.208 205 K C 2.215 178.758 176.600 -0.096 0.000 1.048 205 K CA 1.181 57.270 56.287 -0.331 0.000 0.929 205 K CB -0.062 32.091 32.500 -0.578 0.000 0.713 205 K HN 0.285 nan 8.250 nan 0.000 0.439 206 Q N 0.052 119.812 119.800 -0.067 0.000 2.079 206 Q HA -0.094 4.239 4.340 -0.011 0.000 0.200 206 Q C 2.245 178.286 176.000 0.069 0.000 0.974 206 Q CA 1.423 57.243 55.803 0.028 0.000 0.840 206 Q CB -0.322 28.433 28.738 0.029 0.000 0.898 206 Q HN 0.310 nan 8.270 nan 0.000 0.430 207 A N 1.170 124.002 122.820 0.021 0.000 1.892 207 A HA -0.176 4.138 4.320 -0.011 0.000 0.218 207 A C 2.320 179.905 177.584 0.001 0.000 1.188 207 A CA 2.380 54.405 52.037 -0.020 0.000 0.631 207 A CB -0.963 17.848 19.000 -0.315 0.000 0.822 207 A HN 0.314 nan 8.150 nan 0.000 0.447 208 V N -2.966 116.919 119.914 -0.048 0.000 2.667 208 V HA -0.050 4.063 4.120 -0.011 0.000 0.252 208 V C 1.805 177.971 176.094 0.119 0.000 1.065 208 V CA 2.150 64.374 62.300 -0.126 0.000 1.083 208 V CB -0.708 31.138 31.823 0.040 0.000 0.692 208 V HN 0.345 nan 8.190 nan 0.000 0.468 209 S N -0.141 115.689 115.700 0.215 0.000 2.603 209 S HA 0.127 4.590 4.470 -0.011 0.000 0.220 209 S C 0.878 175.621 174.600 0.239 0.000 0.967 209 S CA 0.020 58.365 58.200 0.241 0.000 0.920 209 S CB -0.403 62.967 63.200 0.283 0.000 0.773 209 S HN 0.692 nan 8.310 nan 0.000 0.529 210 Q N 1.312 121.286 119.800 0.291 0.000 2.421 210 Q HA 0.111 4.444 4.340 -0.011 0.000 0.255 210 Q C -1.649 174.451 176.000 0.167 0.000 1.013 210 Q CA -1.393 54.546 55.803 0.228 0.000 0.895 210 Q CB -0.217 28.665 28.738 0.241 0.000 1.271 210 Q HN 0.040 nan 8.270 nan 0.000 0.460 211 P HA -0.212 nan 4.420 nan 0.000 0.217 211 P C 1.385 178.643 177.300 -0.070 0.000 1.151 211 P CA 0.968 64.075 63.100 0.012 0.000 0.849 211 P CB 0.100 31.797 31.700 -0.005 0.000 0.787 212 L N -1.811 119.284 121.223 -0.214 0.000 2.129 212 L HA -0.135 4.199 4.340 -0.011 0.000 0.212 212 L C 1.622 178.184 176.870 -0.514 0.000 1.087 212 L CA 1.881 56.440 54.840 -0.468 0.000 0.757 212 L CB -1.084 40.497 42.059 -0.798 0.000 0.896 212 L HN -0.100 nan 8.230 nan 0.000 0.434 213 F N -1.192 118.773 119.950 0.025 0.000 2.693 213 F HA 0.238 4.758 4.527 -0.011 0.000 0.303 213 F C 1.127 176.936 175.800 0.016 0.000 1.097 213 F CA -0.734 57.280 58.000 0.023 0.000 1.330 213 F CB -0.596 38.419 39.000 0.026 0.000 1.067 213 F HN -0.080 nan 8.300 nan 0.000 0.565 214 E N 1.177 121.447 120.200 0.117 0.000 2.502 214 E HA 0.091 4.434 4.350 -0.011 0.000 0.261 214 E C 1.388 178.026 176.600 0.063 0.000 0.974 214 E CA 1.078 57.528 56.400 0.082 0.000 0.936 214 E CB 0.595 30.323 29.700 0.047 0.000 0.926 214 E HN 0.571 nan 8.360 nan 0.000 0.459 215 G N 4.076 112.907 108.800 0.053 0.000 2.184 215 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.264 215 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.264 215 G C 0.396 175.325 174.900 0.049 0.000 0.975 215 G CA 0.381 45.505 45.100 0.040 0.000 0.642 215 G HN 0.512 nan 8.290 nan 0.000 0.536 216 I N 0.913 121.522 120.570 0.065 0.000 2.315 216 I HA 0.267 4.430 4.170 -0.011 0.000 0.291 216 I C 1.465 177.612 176.117 0.049 0.000 1.006 216 I CA -0.315 61.037 61.300 0.087 0.000 1.265 216 I CB 1.501 39.583 38.000 0.137 0.000 1.387 216 I HN 0.266 nan 8.210 nan 0.000 0.475 217 E N 5.381 125.623 120.200 0.070 0.000 2.077 217 E HA -0.126 4.218 4.350 -0.011 0.000 0.193 217 E C -0.360 176.230 176.600 -0.016 0.000 0.989 217 E CA 1.264 57.669 56.400 0.009 0.000 0.800 217 E CB 0.333 30.089 29.700 0.094 0.000 0.746 217 E HN 0.563 nan 8.360 nan 0.000 0.452 218 W N 0.155 121.505 121.300 0.084 0.000 2.600 218 W HA 0.487 5.140 4.660 -0.011 0.000 0.325 218 W C -1.013 175.505 176.519 -0.002 0.000 1.034 218 W CA -0.654 56.721 57.345 0.050 0.000 1.226 218 W CB 1.244 30.710 29.460 0.009 0.000 1.379 218 W HN -0.110 nan 8.180 nan 0.000 0.466 219 I N 5.397 126.109 120.570 0.237 0.000 2.389 219 I HA 0.418 4.582 4.170 -0.011 0.000 0.288 219 I C -0.501 175.696 176.117 0.133 0.000 0.999 219 I CA -0.795 60.574 61.300 0.114 0.000 1.129 219 I CB 1.159 39.140 38.000 -0.032 0.000 1.288 219 I HN 0.190 nan 8.210 nan 0.000 0.444 220 I N 7.051 127.675 120.570 0.090 0.000 2.420 220 I HA 0.341 4.505 4.170 -0.011 0.000 0.282 220 I C -0.749 175.392 176.117 0.040 0.000 1.019 220 I CA -0.680 60.655 61.300 0.058 0.000 1.130 220 I CB 1.760 39.746 38.000 -0.022 0.000 1.262 220 I HN 0.182 nan 8.210 nan 0.000 0.454 221 V N 4.786 124.747 119.914 0.078 0.000 2.357 221 V HA 0.264 4.378 4.120 -0.011 0.000 0.284 221 V C 0.391 176.539 176.094 0.090 0.000 1.018 221 V CA -0.517 61.836 62.300 0.088 0.000 0.841 221 V CB 1.651 33.558 31.823 0.141 0.000 0.991 221 V HN 0.760 nan 8.190 nan 0.000 0.437 222 S N 5.069 120.802 115.700 0.054 0.000 2.505 222 S HA 0.368 4.832 4.470 -0.011 0.000 0.276 222 S C 0.702 175.336 174.600 0.056 0.000 1.274 222 S CA -0.503 57.724 58.200 0.045 0.000 1.053 222 S CB 0.257 63.472 63.200 0.025 0.000 0.919 222 S HN 0.611 nan 8.310 nan 0.000 0.490 223 L N 5.028 126.285 121.223 0.057 0.000 2.667 223 L HA 0.387 4.720 4.340 -0.011 0.000 0.232 223 L C 1.459 178.349 176.870 0.033 0.000 1.138 223 L CA 0.006 54.877 54.840 0.052 0.000 0.921 223 L CB -1.295 40.798 42.059 0.057 0.000 1.180 223 L HN 0.992 nan 8.230 nan 0.000 0.487 224 G N 0.861 109.677 108.800 0.026 0.000 2.503 224 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.235 224 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.235 224 G C 0.720 175.626 174.900 0.009 0.000 1.179 224 G CA 0.115 45.225 45.100 0.017 0.000 0.944 224 G HN 0.127 nan 8.290 nan 0.000 0.580 225 A N -0.615 122.209 122.820 0.006 0.000 1.972 225 A HA 0.086 4.400 4.320 -0.011 0.000 0.219 225 A C 1.844 179.428 177.584 -0.001 0.000 1.169 225 A CA 2.277 54.313 52.037 -0.000 0.000 0.635 225 A CB -0.344 18.656 19.000 -0.000 0.000 0.810 225 A HN 0.644 nan 8.150 nan 0.000 0.446 226 Q N 0.035 119.838 119.800 0.005 0.000 2.639 226 Q HA 0.323 4.656 4.340 -0.011 0.000 0.301 226 Q C 1.176 177.185 176.000 0.015 0.000 1.029 226 Q CA 0.179 55.987 55.803 0.008 0.000 0.936 226 Q CB -0.659 28.087 28.738 0.012 0.000 1.354 226 Q HN 0.746 nan 8.270 nan 0.000 0.417 227 G N 1.297 110.098 108.800 0.002 0.000 2.583 227 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.292 227 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.292 227 G C -0.257 174.656 174.900 0.021 0.000 1.203 227 G CA -0.146 44.952 45.100 -0.002 0.000 0.987 227 G HN 0.707 nan 8.290 nan 0.000 0.554 228 A N -1.557 121.288 122.820 0.041 0.000 2.593 228 A HA 0.807 5.121 4.320 -0.011 0.000 0.290 228 A C -1.298 176.395 177.584 0.181 0.000 1.126 228 A CA 0.341 52.428 52.037 0.084 0.000 0.695 228 A CB 1.731 20.751 19.000 0.033 0.000 1.290 228 A HN 2.055 nan 8.150 nan 0.000 0.414 229 F N 0.517 120.495 119.950 0.046 0.000 2.507 229 F HA 0.753 5.273 4.527 -0.011 0.000 0.325 229 F C -0.016 175.859 175.800 0.126 0.000 1.116 229 F CA -0.171 57.880 58.000 0.085 0.000 0.930 229 F CB 1.676 40.709 39.000 0.055 0.000 1.146 229 F HN 0.940 nan 8.300 nan 0.000 0.447 230 A N 5.846 128.416 122.820 -0.416 0.000 2.454 230 A HA 0.683 4.996 4.320 -0.011 0.000 0.302 230 A C -1.584 175.792 177.584 -0.346 0.000 1.079 230 A CA -0.927 51.004 52.037 -0.176 0.000 0.731 230 A CB 1.701 20.824 19.000 0.205 0.000 1.299 230 A HN 0.745 nan 8.150 nan 0.000 0.413 231 K N 1.488 121.791 120.400 -0.161 0.000 2.450 231 K HA 0.362 4.675 4.320 -0.011 0.000 0.257 231 K C -1.445 174.978 176.600 -0.294 0.000 0.953 231 K CA -0.339 55.750 56.287 -0.330 0.000 0.844 231 K CB 0.807 33.163 32.500 -0.240 0.000 1.103 231 K HN 0.956 nan 8.250 nan 0.000 0.429 232 H N 5.755 124.437 119.070 -0.647 0.000 2.595 232 H HA 0.167 4.716 4.556 -0.011 0.000 0.313 232 H C -0.046 174.873 175.328 -0.681 0.000 1.023 232 H CA -0.320 55.172 56.048 -0.928 0.000 1.218 232 H CB 0.613 29.594 29.762 -1.301 0.000 1.403 232 H HN 0.884 nan 8.280 nan 0.000 0.477 233 N N 3.219 121.471 118.700 -0.747 0.000 2.057 233 N HA -0.333 4.400 4.740 -0.011 0.000 0.158 233 N C -0.063 175.024 175.510 -0.705 0.000 0.489 233 N CA 2.105 54.803 53.050 -0.586 0.000 1.377 233 N CB -0.863 37.301 38.487 -0.538 0.000 1.348 233 N HN 0.782 nan 8.380 nan 0.000 0.413 234 H N 0.130 118.917 119.070 -0.473 0.000 2.562 234 H HA 0.464 5.013 4.556 -0.011 0.000 0.249 234 H C -0.776 174.152 175.328 -0.666 0.000 1.195 234 H CA 0.027 55.763 56.048 -0.521 0.000 0.938 234 H CB 0.651 30.251 29.762 -0.269 0.000 1.891 234 H HN 0.149 nan 8.280 nan 0.000 0.595 235 T N 0.846 114.964 114.554 -0.727 0.000 2.797 235 T HA 0.392 4.735 4.350 -0.011 0.000 0.279 235 T C -0.562 173.549 174.700 -0.982 0.000 0.991 235 T CA -0.490 61.192 62.100 -0.696 0.000 0.979 235 T CB 0.898 69.458 68.868 -0.513 0.000 0.943 235 T HN 0.023 nan 8.240 nan 0.000 0.444 236 F N 2.128 121.772 119.950 -0.511 0.000 2.480 236 F HA 0.626 5.146 4.527 -0.011 0.000 0.329 236 F C -0.504 174.920 175.800 -0.627 0.000 1.091 236 F CA -1.008 56.684 58.000 -0.514 0.000 0.972 236 F CB 1.234 40.111 39.000 -0.205 0.000 1.150 236 F HN 0.458 nan 8.300 nan 0.000 0.467 237 Y N 0.957 121.195 120.300 -0.103 0.000 2.425 237 Y HA 0.484 5.028 4.550 -0.011 0.000 0.344 237 Y C -0.195 175.677 175.900 -0.048 0.000 0.969 237 Y CA -1.256 56.807 58.100 -0.061 0.000 1.052 237 Y CB 1.917 40.341 38.460 -0.060 0.000 1.215 237 Y HN 0.445 nan 8.280 nan 0.000 0.451 238 R N 2.646 123.272 120.500 0.210 0.000 2.229 238 R HA 0.664 4.997 4.340 -0.011 0.000 0.332 238 R C -1.763 174.586 176.300 0.081 0.000 0.989 238 R CA -0.492 55.717 56.100 0.181 0.000 0.842 238 R CB 0.614 31.015 30.300 0.168 0.000 1.119 238 R HN 0.568 nan 8.270 nan 0.000 0.456 239 V N 5.359 125.300 119.914 0.045 0.000 2.364 239 V HA 0.243 4.356 4.120 -0.011 0.000 0.272 239 V C -0.262 175.815 176.094 -0.028 0.000 1.036 239 V CA -0.805 61.469 62.300 -0.043 0.000 0.880 239 V CB 1.241 33.014 31.823 -0.083 0.000 0.991 239 V HN 0.744 nan 8.190 nan 0.000 0.460 240 N N 5.693 124.363 118.700 -0.050 0.000 2.444 240 N HA 0.529 5.263 4.740 -0.011 0.000 0.262 240 N C -0.498 174.973 175.510 -0.065 0.000 0.974 240 N CA -0.290 52.737 53.050 -0.038 0.000 0.933 240 N CB 2.282 40.756 38.487 -0.022 0.000 1.137 240 N HN 0.792 nan 8.380 nan 0.000 0.498 241 I N -0.455 120.082 120.570 -0.056 0.000 2.525 241 I HA 0.671 4.834 4.170 -0.011 0.000 0.301 241 I C -2.133 173.956 176.117 -0.047 0.000 0.992 241 I CA -2.072 59.187 61.300 -0.068 0.000 1.162 241 I CB 1.677 39.634 38.000 -0.072 0.000 1.332 241 I HN 0.181 nan 8.210 nan 0.000 0.458 242 P HA 0.125 nan 4.420 nan 0.000 0.272 242 P C -0.414 176.871 177.300 -0.025 0.000 1.240 242 P CA -0.146 62.935 63.100 -0.033 0.000 0.791 242 P CB 0.330 32.010 31.700 -0.034 0.000 0.978 243 T N 1.604 116.147 114.554 -0.017 0.000 2.853 243 T HA 0.379 4.723 4.350 -0.011 0.000 0.298 243 T C 0.640 175.333 174.700 -0.012 0.000 0.978 243 T CA 0.045 62.138 62.100 -0.012 0.000 1.152 243 T CB -0.530 68.334 68.868 -0.007 0.000 0.914 243 T HN 0.304 nan 8.240 nan 0.000 0.539 244 I N -0.792 119.772 120.570 -0.010 0.000 2.892 244 I HA 0.667 4.831 4.170 -0.011 0.000 0.306 244 I C -0.285 175.831 176.117 -0.002 0.000 1.078 244 I CA -1.139 60.156 61.300 -0.008 0.000 1.032 244 I CB 2.244 40.237 38.000 -0.011 0.000 1.229 244 I HN 0.284 nan 8.210 nan 0.000 0.435 245 S N 3.517 119.218 115.700 0.002 0.000 2.410 245 S HA 0.492 4.955 4.470 -0.011 0.000 0.304 245 S C 0.041 174.645 174.600 0.008 0.000 1.095 245 S CA -0.747 57.456 58.200 0.005 0.000 1.089 245 S CB 0.911 64.115 63.200 0.007 0.000 0.968 245 S HN 0.560 nan 8.310 nan 0.000 0.480 246 V N 2.856 122.775 119.914 0.008 0.000 2.997 246 V HA 0.590 4.703 4.120 -0.011 0.000 0.311 246 V C 0.394 176.497 176.094 0.015 0.000 1.066 246 V CA -0.497 61.810 62.300 0.012 0.000 1.039 246 V CB 0.883 32.712 31.823 0.009 0.000 1.081 246 V HN 0.828 nan 8.190 nan 0.000 0.467 247 L N 0.090 121.324 121.223 0.020 0.000 2.678 247 L HA 0.485 4.819 4.340 -0.011 0.000 0.211 247 L C 0.266 177.149 176.870 0.021 0.000 1.043 247 L CA 0.344 55.196 54.840 0.020 0.000 0.881 247 L CB 0.493 42.568 42.059 0.026 0.000 1.361 247 L HN 0.792 nan 8.230 nan 0.000 0.484 248 N N -0.073 118.642 118.700 0.026 0.000 2.571 248 N HA 0.221 4.955 4.740 -0.011 0.000 0.286 248 N C -2.397 173.130 175.510 0.029 0.000 1.138 248 N CA -1.369 51.697 53.050 0.026 0.000 0.859 248 N CB 2.094 40.599 38.487 0.031 0.000 1.414 248 N HN -0.194 nan 8.380 nan 0.000 0.529 249 P HA 0.043 nan 4.420 nan 0.000 0.240 249 P C 0.032 177.347 177.300 0.025 0.000 1.190 249 P CA 0.173 63.286 63.100 0.022 0.000 0.781 249 P CB 0.508 32.218 31.700 0.017 0.000 0.931 250 V N 1.241 121.172 119.914 0.027 0.000 2.493 250 V HA 0.303 4.416 4.120 -0.011 0.000 0.292 250 V C 1.766 177.881 176.094 0.035 0.000 1.016 250 V CA 1.663 63.980 62.300 0.030 0.000 1.097 250 V CB -0.478 31.362 31.823 0.029 0.000 0.947 250 V HN 0.514 nan 8.190 nan 0.000 0.479 251 G N 3.966 112.786 108.800 0.034 0.000 2.176 251 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.232 251 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.232 251 G C 0.999 175.918 174.900 0.030 0.000 0.986 251 G CA 0.428 45.551 45.100 0.037 0.000 0.643 251 G HN 0.673 nan 8.290 nan 0.000 0.522 252 S N 0.232 115.946 115.700 0.024 0.000 2.368 252 S HA 0.068 4.531 4.470 -0.011 0.000 0.224 252 S C 2.586 177.191 174.600 0.008 0.000 1.029 252 S CA 1.912 60.120 58.200 0.015 0.000 0.988 252 S CB -0.532 62.675 63.200 0.011 0.000 0.838 252 S HN 1.241 nan 8.310 nan 0.000 0.462 253 G N 2.125 110.932 108.800 0.011 0.000 2.440 253 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.218 253 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.218 253 G C 1.026 175.929 174.900 0.005 0.000 1.154 253 G CA 1.162 46.266 45.100 0.007 0.000 0.767 253 G HN 0.390 nan 8.290 nan 0.000 0.552 254 D N 0.495 120.904 120.400 0.014 0.000 2.144 254 D HA -0.048 4.585 4.640 -0.011 0.000 0.199 254 D C 2.807 179.112 176.300 0.009 0.000 0.984 254 D CA 1.117 55.127 54.000 0.016 0.000 0.834 254 D CB -0.265 40.553 40.800 0.030 0.000 0.955 254 D HN 0.249 nan 8.370 nan 0.000 0.465 255 S N -0.175 115.531 115.700 0.009 0.000 2.387 255 S HA -0.085 4.379 4.470 -0.011 0.000 0.226 255 S C 2.068 176.663 174.600 -0.008 0.000 1.026 255 S CA 1.110 59.313 58.200 0.004 0.000 0.972 255 S CB -0.174 63.031 63.200 0.008 0.000 0.814 255 S HN 0.305 nan 8.310 nan 0.000 0.477 256 T N 1.948 116.492 114.554 -0.016 0.000 2.746 256 T HA -0.059 4.284 4.350 -0.011 0.000 0.267 256 T C 1.923 176.591 174.700 -0.052 0.000 1.039 256 T CA 1.184 63.262 62.100 -0.038 0.000 1.142 256 T CB -0.460 68.383 68.868 -0.041 0.000 0.866 256 T HN 0.180 nan 8.240 nan 0.000 0.444 257 V N 1.726 121.616 119.914 -0.040 0.000 2.343 257 V HA -0.185 3.929 4.120 -0.011 0.000 0.247 257 V C 2.896 178.960 176.094 -0.050 0.000 1.051 257 V CA 1.700 63.972 62.300 -0.047 0.000 1.036 257 V CB -1.198 30.608 31.823 -0.028 0.000 0.654 257 V HN 0.547 nan 8.190 nan 0.000 0.451 258 A N 0.367 123.166 122.820 -0.034 0.000 1.902 258 A HA -0.094 4.220 4.320 -0.011 0.000 0.217 258 A C 2.412 179.969 177.584 -0.046 0.000 1.181 258 A CA 1.952 53.968 52.037 -0.034 0.000 0.623 258 A CB -1.158 17.831 19.000 -0.019 0.000 0.818 258 A HN 0.530 nan 8.150 nan 0.000 0.443 259 G N -0.038 108.739 108.800 -0.038 0.000 2.402 259 G HA2 -0.151 3.803 3.960 -0.011 0.000 0.216 259 G HA3 -0.151 3.803 3.960 -0.011 0.000 0.216 259 G C 1.525 176.373 174.900 -0.086 0.000 1.162 259 G CA 1.073 46.153 45.100 -0.033 0.000 0.777 259 G HN 0.475 nan 8.290 nan 0.000 0.539 260 I N 0.927 121.419 120.570 -0.129 0.000 2.179 260 I HA -0.166 3.997 4.170 -0.011 0.000 0.242 260 I C 2.935 178.949 176.117 -0.171 0.000 1.088 260 I CA 1.589 62.765 61.300 -0.206 0.000 1.357 260 I CB -0.462 37.402 38.000 -0.226 0.000 1.051 260 I HN 0.091 nan 8.210 nan 0.000 0.409 261 T N -0.702 113.779 114.554 -0.121 0.000 2.904 261 T HA -0.144 4.199 4.350 -0.011 0.000 0.267 261 T C 2.059 176.693 174.700 -0.111 0.000 1.059 261 T CA 1.494 63.531 62.100 -0.105 0.000 1.137 261 T CB -0.181 68.640 68.868 -0.079 0.000 0.879 261 T HN 0.334 nan 8.240 nan 0.000 0.467 262 S N 1.291 116.931 115.700 -0.099 0.000 2.368 262 S HA -0.038 4.426 4.470 -0.011 0.000 0.225 262 S C 2.343 176.885 174.600 -0.097 0.000 1.030 262 S CA 1.220 59.363 58.200 -0.096 0.000 0.999 262 S CB -0.440 62.716 63.200 -0.074 0.000 0.844 262 S HN 0.510 nan 8.310 nan 0.000 0.459 263 A N 1.501 124.262 122.820 -0.098 0.000 1.968 263 A HA 0.131 4.444 4.320 -0.011 0.000 0.217 263 A C 2.077 179.598 177.584 -0.105 0.000 1.169 263 A CA 1.001 52.984 52.037 -0.089 0.000 0.638 263 A CB -0.517 18.417 19.000 -0.111 0.000 0.812 263 A HN 0.549 nan 8.150 nan 0.000 0.446 264 I N -0.352 120.139 120.570 -0.131 0.000 2.113 264 I HA -0.219 3.944 4.170 -0.011 0.000 0.238 264 I C 2.468 178.456 176.117 -0.216 0.000 1.070 264 I CA 1.420 62.651 61.300 -0.115 0.000 1.332 264 I CB -1.375 36.572 38.000 -0.089 0.000 1.044 264 I HN 0.403 nan 8.210 nan 0.000 0.402 265 L N 1.395 122.490 121.223 -0.214 0.000 2.051 265 L HA -0.229 4.104 4.340 -0.011 0.000 0.214 265 L C 1.919 178.589 176.870 -0.333 0.000 1.076 265 L CA 1.995 56.670 54.840 -0.276 0.000 0.758 265 L CB -0.664 41.238 42.059 -0.261 0.000 0.890 265 L HN 0.292 nan 8.230 nan 0.000 0.433 266 N N -1.192 117.380 118.700 -0.213 0.000 2.336 266 N HA -0.037 4.697 4.740 -0.011 0.000 0.189 266 N C -0.371 175.110 175.510 -0.049 0.000 1.113 266 N CA 0.625 53.625 53.050 -0.084 0.000 0.858 266 N CB -0.128 38.354 38.487 -0.007 0.000 0.970 266 N HN 0.578 nan 8.380 nan 0.000 0.471 267 H N 0.225 119.331 119.070 0.060 0.000 2.756 267 H HA -0.130 4.419 4.556 -0.011 0.000 0.315 267 H C -0.465 174.899 175.328 0.059 0.000 1.210 267 H CA 0.422 56.509 56.048 0.065 0.000 1.150 267 H CB -1.951 27.850 29.762 0.064 0.000 1.463 267 H HN 0.309 nan 8.280 nan 0.000 0.427 268 E N 1.470 121.733 120.200 0.105 0.000 2.383 268 E HA 0.078 4.421 4.350 -0.011 0.000 0.264 268 E C 0.787 177.453 176.600 0.110 0.000 1.050 268 E CA -0.407 56.047 56.400 0.089 0.000 0.896 268 E CB 0.562 30.293 29.700 0.051 0.000 0.982 268 E HN 0.519 nan 8.360 nan 0.000 0.424 269 N N 1.918 120.683 118.700 0.108 0.000 2.297 269 N HA -0.084 4.649 4.740 -0.011 0.000 0.232 269 N C 0.046 175.633 175.510 0.128 0.000 1.311 269 N CA -0.067 53.056 53.050 0.122 0.000 0.897 269 N CB 0.471 39.010 38.487 0.086 0.000 1.137 269 N HN 0.281 nan 8.380 nan 0.000 0.449 270 D N -0.588 119.919 120.400 0.177 0.000 2.106 270 D HA -0.174 4.459 4.640 -0.011 0.000 0.191 270 D C 1.497 177.798 176.300 0.002 0.000 0.997 270 D CA 1.726 55.840 54.000 0.189 0.000 0.834 270 D CB -0.560 40.365 40.800 0.209 0.000 0.956 270 D HN 0.617 nan 8.370 nan 0.000 0.448 271 H N 0.642 119.609 119.070 -0.172 0.000 2.290 271 H HA -0.081 4.468 4.556 -0.011 0.000 0.298 271 H C 1.684 176.927 175.328 -0.142 0.000 1.087 271 H CA 1.444 57.376 56.048 -0.193 0.000 1.291 271 H CB -0.424 29.280 29.762 -0.095 0.000 1.369 271 H HN 0.097 nan 8.280 nan 0.000 0.492 272 D N 0.068 120.536 120.400 0.113 0.000 2.123 272 D HA -0.133 4.501 4.640 -0.011 0.000 0.196 272 D C 2.430 178.763 176.300 0.055 0.000 0.992 272 D CA 0.683 54.778 54.000 0.157 0.000 0.833 272 D CB -0.550 40.362 40.800 0.186 0.000 0.954 272 D HN 0.259 nan 8.370 nan 0.000 0.455 273 L N 0.170 121.361 121.223 -0.052 0.000 2.012 273 L HA -0.172 4.162 4.340 -0.011 0.000 0.210 273 L C 2.289 178.992 176.870 -0.277 0.000 1.073 273 L CA 1.158 55.880 54.840 -0.197 0.000 0.748 273 L CB -0.163 41.678 42.059 -0.364 0.000 0.891 273 L HN 0.022 nan 8.230 nan 0.000 0.431 274 L N -0.422 120.609 121.223 -0.320 0.000 2.056 274 L HA -0.226 4.108 4.340 -0.011 0.000 0.207 274 L C 2.654 179.351 176.870 -0.288 0.000 1.078 274 L CA 1.459 56.102 54.840 -0.329 0.000 0.749 274 L CB -0.432 41.420 42.059 -0.346 0.000 0.901 274 L HN 0.220 nan 8.230 nan 0.000 0.433 275 K N -0.043 120.156 120.400 -0.335 0.000 2.057 275 K HA -0.214 4.100 4.320 -0.011 0.000 0.206 275 K C 2.159 178.557 176.600 -0.337 0.000 1.050 275 K CA 1.220 57.176 56.287 -0.552 0.000 0.935 275 K CB -0.071 31.739 32.500 -1.150 0.000 0.715 275 K HN 0.152 nan 8.250 nan 0.000 0.439 276 K N 0.961 121.364 120.400 0.004 0.000 2.057 276 K HA -0.115 4.198 4.320 -0.011 0.000 0.206 276 K C 2.133 178.767 176.600 0.057 0.000 1.050 276 K CA 1.208 57.629 56.287 0.223 0.000 0.935 276 K CB -0.096 32.564 32.500 0.267 0.000 0.715 276 K HN 0.108 nan 8.250 nan 0.000 0.439 277 A N 1.712 124.493 122.820 -0.065 0.000 1.883 277 A HA -0.185 4.129 4.320 -0.011 0.000 0.217 277 A C 1.799 179.333 177.584 -0.084 0.000 1.186 277 A CA 1.804 53.784 52.037 -0.096 0.000 0.624 277 A CB -0.631 18.264 19.000 -0.175 0.000 0.822 277 A HN 0.447 nan 8.150 nan 0.000 0.444 278 N N -0.887 117.740 118.700 -0.122 0.000 2.354 278 N HA -0.076 4.657 4.740 -0.011 0.000 0.179 278 N C 1.548 176.989 175.510 -0.115 0.000 1.021 278 N CA 1.543 54.522 53.050 -0.118 0.000 0.887 278 N CB -0.197 38.201 38.487 -0.150 0.000 0.974 278 N HN 0.497 nan 8.380 nan 0.000 0.437 279 T N 2.252 116.722 114.554 -0.139 0.000 2.698 279 T HA 0.017 4.360 4.350 -0.011 0.000 0.260 279 T C 2.235 176.902 174.700 -0.054 0.000 1.044 279 T CA 0.561 62.560 62.100 -0.169 0.000 1.149 279 T CB -0.315 68.314 68.868 -0.398 0.000 0.864 279 T HN 0.095 nan 8.240 nan 0.000 0.419 280 L N 0.865 122.114 121.223 0.042 0.000 2.043 280 L HA -0.011 4.322 4.340 -0.011 0.000 0.212 280 L C 1.972 178.849 176.870 0.012 0.000 1.075 280 L CA 0.788 55.669 54.840 0.069 0.000 0.752 280 L CB -1.288 40.821 42.059 0.084 0.000 0.891 280 L HN 0.317 nan 8.230 nan 0.000 0.432 284 N N 1.730 120.430 118.700 0.000 0.000 2.084 284 N HA -0.172 4.562 4.740 -0.011 0.000 0.190 284 N C 1.602 177.135 175.510 0.037 0.000 1.030 284 N CA 1.677 54.739 53.050 0.021 0.000 0.849 284 N CB 0.258 38.759 38.487 0.023 0.000 1.012 284 N HN 0.372 nan 8.380 nan 0.000 0.423 285 A N 0.945 123.778 122.820 0.023 0.000 1.978 285 A HA -0.166 4.147 4.320 -0.011 0.000 0.220 285 A C 2.049 179.649 177.584 0.027 0.000 1.170 285 A CA 1.258 53.308 52.037 0.022 0.000 0.636 285 A CB -0.518 18.489 19.000 0.011 0.000 0.810 285 A HN 0.538 nan 8.150 nan 0.000 0.448 286 Q N -0.372 119.444 119.800 0.027 0.000 2.435 286 Q HA -0.004 4.330 4.340 -0.011 0.000 0.207 286 Q C -0.207 175.824 176.000 0.052 0.000 0.956 286 Q CA 0.328 56.149 55.803 0.031 0.000 0.917 286 Q CB 0.162 28.914 28.738 0.023 0.000 0.997 286 Q HN 0.587 nan 8.270 nan 0.000 0.497 287 E N -0.470 119.774 120.200 0.074 0.000 2.248 287 E HA 0.263 4.606 4.350 -0.011 0.000 0.272 287 E C 0.180 176.835 176.600 0.091 0.000 1.008 287 E CA -0.161 56.310 56.400 0.118 0.000 0.856 287 E CB 1.394 31.227 29.700 0.222 0.000 1.120 287 E HN 0.034 nan 8.360 nan 0.000 0.397 288 A N 2.513 125.380 122.820 0.079 0.000 2.014 288 A HA -0.105 4.208 4.320 -0.011 0.000 0.218 288 A C 0.950 178.561 177.584 0.045 0.000 1.163 288 A CA 0.876 52.941 52.037 0.047 0.000 0.652 288 A CB -0.042 18.974 19.000 0.026 0.000 0.808 288 A HN 0.542 nan 8.150 nan 0.000 0.449 289 Q N 0.359 120.198 119.800 0.065 0.000 2.340 289 Q HA 0.304 4.638 4.340 -0.011 0.000 0.249 289 Q C -0.702 175.358 176.000 0.101 0.000 0.957 289 Q CA -0.087 55.748 55.803 0.054 0.000 0.882 289 Q CB 0.703 29.431 28.738 -0.016 0.000 1.235 289 Q HN 0.292 nan 8.270 nan 0.000 0.439 290 T N 0.839 115.436 114.554 0.073 0.000 2.817 290 T HA 0.327 4.670 4.350 -0.011 0.000 0.293 290 T C 0.586 175.348 174.700 0.102 0.000 0.964 290 T CA 0.210 62.355 62.100 0.075 0.000 1.085 290 T CB 0.813 69.711 68.868 0.049 0.000 0.921 290 T HN 0.869 nan 8.240 nan 0.000 0.502 291 G N 2.277 111.136 108.800 0.098 0.000 2.371 291 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.299 291 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.299 291 G C -0.422 174.577 174.900 0.166 0.000 1.014 291 G CA 0.259 45.419 45.100 0.099 0.000 1.097 291 G HN 0.823 nan 8.290 nan 0.000 0.512 292 Y N -0.512 119.801 120.300 0.022 0.000 2.492 292 Y HA 0.607 5.150 4.550 -0.011 0.000 0.346 292 Y C -0.286 175.631 175.900 0.028 0.000 0.997 292 Y CA -0.786 57.328 58.100 0.023 0.000 1.025 292 Y CB 2.252 40.724 38.460 0.020 0.000 1.263 292 Y HN 0.864 nan 8.280 nan 0.000 0.454 293 V N 2.568 122.003 119.914 -0.798 0.000 2.789 293 V HA 0.579 4.693 4.120 -0.011 0.000 0.311 293 V C -1.195 174.434 176.094 -0.774 0.000 1.073 293 V CA -0.984 60.981 62.300 -0.558 0.000 0.921 293 V CB 1.857 33.548 31.823 -0.220 0.000 1.009 293 V HN 0.844 nan 8.190 nan 0.000 0.426 294 N N 3.142 121.615 118.700 -0.379 0.000 2.437 294 N HA 0.419 5.153 4.740 -0.011 0.000 0.243 294 N C 0.602 176.066 175.510 -0.077 0.000 1.041 294 N CA -0.422 52.516 53.050 -0.187 0.000 0.940 294 N CB 1.091 39.561 38.487 -0.029 0.000 1.133 294 N HN 0.873 nan 8.380 nan 0.000 0.506 295 L N 2.734 123.912 121.223 -0.076 0.000 2.376 295 L HA 0.006 4.340 4.340 -0.011 0.000 0.219 295 L C 0.948 177.832 176.870 0.024 0.000 1.133 295 L CA 0.659 55.481 54.840 -0.030 0.000 0.816 295 L CB -0.116 41.887 42.059 -0.094 0.000 0.933 295 L HN 0.536 nan 8.230 nan 0.000 0.449 296 N N -0.112 118.600 118.700 0.019 0.000 2.461 296 N HA -0.063 4.670 4.740 -0.011 0.000 0.188 296 N C 0.870 176.410 175.510 0.050 0.000 1.134 296 N CA 0.115 53.184 53.050 0.032 0.000 0.878 296 N CB 0.185 38.686 38.487 0.023 0.000 0.972 296 N HN 0.252 nan 8.380 nan 0.000 0.456 297 N N -0.746 117.991 118.700 0.062 0.000 2.205 297 N HA -0.005 4.728 4.740 -0.011 0.000 0.201 297 N C 0.668 176.227 175.510 0.082 0.000 1.128 297 N CA -0.064 53.020 53.050 0.057 0.000 0.867 297 N CB 0.033 38.541 38.487 0.035 0.000 0.996 297 N HN 0.317 nan 8.380 nan 0.000 0.503 298 Y N 2.007 122.301 120.300 -0.010 0.000 2.114 298 Y HA -0.180 4.363 4.550 -0.011 0.000 0.284 298 Y C 1.444 177.371 175.900 0.046 0.000 1.143 298 Y CA 1.766 59.872 58.100 0.010 0.000 1.135 298 Y CB 0.063 38.508 38.460 -0.024 0.000 0.980 298 Y HN -0.063 nan 8.280 nan 0.000 0.499 299 D N -0.009 120.520 120.400 0.214 0.000 2.178 299 D HA -0.152 4.481 4.640 -0.011 0.000 0.202 299 D C 1.604 177.947 176.300 0.072 0.000 0.974 299 D CA 1.503 55.579 54.000 0.127 0.000 0.841 299 D CB -0.348 40.508 40.800 0.094 0.000 0.953 299 D HN 0.453 nan 8.370 nan 0.000 0.478 300 D N -0.046 120.383 120.400 0.048 0.000 2.149 300 D HA -0.031 4.603 4.640 -0.011 0.000 0.201 300 D C 2.290 178.597 176.300 0.012 0.000 0.972 300 D CA 0.357 54.376 54.000 0.031 0.000 0.835 300 D CB -0.089 40.725 40.800 0.023 0.000 0.966 300 D HN 0.230 nan 8.370 nan 0.000 0.476 301 L N -0.679 120.532 121.223 -0.020 0.000 2.095 301 L HA -0.040 4.293 4.340 -0.011 0.000 0.204 301 L C 2.230 179.054 176.870 -0.076 0.000 1.080 301 L CA 0.433 55.237 54.840 -0.060 0.000 0.759 301 L CB -0.433 41.570 42.059 -0.094 0.000 0.914 301 L HN -0.052 nan 8.230 nan 0.000 0.439 302 F N 1.943 121.729 119.950 -0.274 0.000 2.120 302 F HA -0.262 4.258 4.527 -0.011 0.000 0.300 302 F C 2.216 177.938 175.800 -0.129 0.000 1.095 302 F CA 1.697 59.535 58.000 -0.270 0.000 1.249 302 F CB -0.269 38.517 39.000 -0.358 0.000 0.995 302 F HN 0.136 nan 8.300 nan 0.000 0.480 303 N N 0.065 118.875 118.700 0.183 0.000 2.520 303 N HA -0.123 4.610 4.740 -0.011 0.000 0.185 303 N C 1.425 176.946 175.510 0.017 0.000 1.068 303 N CA 0.909 54.029 53.050 0.117 0.000 0.911 303 N CB -0.287 38.259 38.487 0.099 0.000 0.961 303 N HN 0.537 nan 8.380 nan 0.000 0.446 304 Q N -0.444 119.339 119.800 -0.028 0.000 2.384 304 Q HA 0.255 4.588 4.340 -0.011 0.000 0.207 304 Q C -0.020 175.928 176.000 -0.086 0.000 0.904 304 Q CA -0.034 55.741 55.803 -0.046 0.000 0.933 304 Q CB 0.736 29.450 28.738 -0.039 0.000 1.077 304 Q HN 0.318 nan 8.270 nan 0.000 0.522 305 I N 1.594 122.070 120.570 -0.156 0.000 2.496 305 I HA 0.025 4.188 4.170 -0.011 0.000 0.285 305 I C 0.211 176.224 176.117 -0.173 0.000 1.080 305 I CA 0.227 61.405 61.300 -0.204 0.000 1.404 305 I CB 0.677 38.472 38.000 -0.342 0.000 1.403 305 I HN 0.051 nan 8.210 nan 0.000 0.539 306 E N 5.932 126.053 120.200 -0.133 0.000 2.176 306 E HA 0.480 4.823 4.350 -0.011 0.000 0.267 306 E C -1.597 174.922 176.600 -0.135 0.000 0.893 306 E CA -0.657 55.684 56.400 -0.099 0.000 0.761 306 E CB 2.080 31.752 29.700 -0.046 0.000 1.133 306 E HN 0.313 nan 8.360 nan 0.000 0.409 307 V N 5.844 125.642 119.914 -0.194 0.000 2.417 307 V HA 0.415 4.528 4.120 -0.011 0.000 0.291 307 V C -0.297 175.710 176.094 -0.146 0.000 1.024 307 V CA -0.661 61.454 62.300 -0.308 0.000 0.861 307 V CB 1.333 32.689 31.823 -0.778 0.000 0.985 307 V HN 0.601 nan 8.190 nan 0.000 0.436 308 L N 3.601 124.833 121.223 0.015 0.000 2.349 308 L HA 0.491 4.825 4.340 -0.011 0.000 0.278 308 L C 0.187 177.192 176.870 0.225 0.000 0.996 308 L CA -0.423 54.492 54.840 0.126 0.000 0.825 308 L CB 1.976 44.091 42.059 0.094 0.000 1.243 308 L HN 0.621 nan 8.230 nan 0.000 0.412 309 E N 2.756 123.108 120.200 0.254 0.000 2.498 309 E HA 0.211 4.554 4.350 -0.011 0.000 0.252 309 E C -0.495 176.158 176.600 0.088 0.000 1.025 309 E CA -0.116 56.353 56.400 0.114 0.000 0.938 309 E CB 0.582 30.355 29.700 0.123 0.000 0.947 309 E HN 0.396 nan 8.360 nan 0.000 0.478 310 V N 0.000 119.963 119.914 0.082 0.000 2.409 310 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 310 V CA 0.000 62.366 62.300 0.110 0.000 1.235 310 V CB 0.000 31.914 31.823 0.152 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556