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 3dfy_1_A DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKPFHI TGSVSSESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLXXXVFRGK FIQDGPRMRV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.297 176.300 -0.005 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 I N 3.084 123.652 120.570 -0.004 0.000 2.533 4 I HA -0.028 4.126 4.170 -0.027 0.000 0.284 4 I C 1.694 177.805 176.117 -0.010 0.000 1.109 4 I CA 0.070 61.364 61.300 -0.009 0.000 1.412 4 I CB 0.986 38.983 38.000 -0.004 0.000 1.396 4 I HN 0.533 nan 8.210 nan 0.000 0.543 5 V N 1.683 121.588 119.914 -0.015 0.000 3.523 5 V HA 0.343 4.447 4.120 -0.027 0.000 0.255 5 V C 0.330 176.415 176.094 -0.015 0.000 1.226 5 V CA 0.241 62.533 62.300 -0.013 0.000 1.092 5 V CB -0.002 31.814 31.823 -0.011 0.000 0.817 5 V HN 0.842 nan 8.190 nan 0.000 0.458 6 N N -1.025 117.662 118.700 -0.022 0.000 2.504 6 N HA 0.588 5.312 4.740 -0.027 0.000 0.268 6 N C -1.820 173.670 175.510 -0.033 0.000 1.184 6 N CA -0.234 52.801 53.050 -0.024 0.000 0.875 6 N CB 2.617 41.091 38.487 -0.021 0.000 1.630 6 N HN -0.012 nan 8.380 nan 0.000 0.486 7 V N 1.799 121.695 119.914 -0.029 0.000 2.577 7 V HA 0.609 4.713 4.120 -0.027 0.000 0.303 7 V C -0.717 175.362 176.094 -0.025 0.000 1.042 7 V CA -0.612 61.669 62.300 -0.032 0.000 0.872 7 V CB 1.579 33.387 31.823 -0.025 0.000 0.998 7 V HN 0.682 nan 8.190 nan 0.000 0.423 8 K N 3.832 124.218 120.400 -0.023 0.000 2.443 8 K HA 0.764 5.068 4.320 -0.027 0.000 0.252 8 K C -1.616 174.988 176.600 0.008 0.000 0.933 8 K CA -0.416 55.867 56.287 -0.006 0.000 0.792 8 K CB 1.600 34.102 32.500 0.003 0.000 1.185 8 K HN 0.435 nan 8.250 nan 0.000 0.425 9 L N 2.252 123.479 121.223 0.008 0.000 2.334 9 L HA 0.665 4.989 4.340 -0.027 0.000 0.275 9 L C -0.412 176.473 176.870 0.025 0.000 1.036 9 L CA 0.028 54.879 54.840 0.018 0.000 0.807 9 L CB 1.653 43.715 42.059 0.004 0.000 1.231 9 L HN 0.865 nan 8.230 nan 0.000 0.438 10 S N 1.780 117.502 115.700 0.036 0.000 2.537 10 S HA 0.679 5.133 4.470 -0.027 0.000 0.270 10 S C -1.267 173.351 174.600 0.030 0.000 1.142 10 S CA -0.832 57.386 58.200 0.030 0.000 0.870 10 S CB 1.437 64.660 63.200 0.038 0.000 1.112 10 S HN 0.447 nan 8.310 nan 0.000 0.466 11 L N 1.989 123.220 121.223 0.013 0.000 2.265 11 L HA 0.652 4.976 4.340 -0.027 0.000 0.288 11 L C -0.664 176.191 176.870 -0.024 0.000 1.058 11 L CA 0.248 55.092 54.840 0.006 0.000 0.809 11 L CB 0.469 42.527 42.059 -0.002 0.000 1.179 11 L HN 0.793 nan 8.230 nan 0.000 0.429 12 K N 5.371 125.754 120.400 -0.028 0.000 2.397 12 K HA 0.474 4.778 4.320 -0.027 0.000 0.253 12 K C -1.113 175.340 176.600 -0.245 0.000 0.932 12 K CA -0.844 55.353 56.287 -0.151 0.000 0.795 12 K CB 2.494 34.930 32.500 -0.108 0.000 1.159 12 K HN 0.579 nan 8.250 nan 0.000 0.424 13 R N 2.922 123.180 120.500 -0.403 0.000 2.460 13 R HA 0.352 4.676 4.340 -0.027 0.000 0.303 13 R C -1.440 174.496 176.300 -0.607 0.000 0.968 13 R CA -0.405 55.496 56.100 -0.332 0.000 0.889 13 R CB 0.744 30.945 30.300 -0.165 0.000 1.123 13 R HN 0.547 nan 8.270 nan 0.000 0.455 14 Y N 1.542 121.802 120.300 -0.066 0.000 2.391 14 Y HA 0.281 4.815 4.550 -0.027 0.000 0.341 14 Y C -0.386 175.434 175.900 -0.134 0.000 0.965 14 Y CA -0.864 57.172 58.100 -0.107 0.000 1.067 14 Y CB 2.228 40.596 38.460 -0.154 0.000 1.199 14 Y HN 0.489 nan 8.280 nan 0.000 0.450 15 E N 2.510 122.729 120.200 0.032 0.000 2.227 15 E HA 0.231 4.565 4.350 -0.027 0.000 0.282 15 E C -1.180 175.428 176.600 0.013 0.000 1.015 15 E CA -0.742 55.680 56.400 0.037 0.000 0.823 15 E CB 1.223 30.954 29.700 0.052 0.000 1.081 15 E HN 0.529 nan 8.360 nan 0.000 0.396 16 Y N 1.295 121.635 120.300 0.067 0.000 2.357 16 Y HA -0.077 4.456 4.550 -0.027 0.000 0.340 16 Y C 1.672 177.596 175.900 0.040 0.000 1.260 16 Y CA 0.224 58.352 58.100 0.046 0.000 1.425 16 Y CB 0.524 39.016 38.460 0.053 0.000 1.326 16 Y HN 0.610 nan 8.280 nan 0.000 0.580 17 E N 0.811 121.135 120.200 0.207 0.000 2.150 17 E HA -0.069 4.265 4.350 -0.027 0.000 0.193 17 E C -0.500 176.173 176.600 0.123 0.000 0.985 17 E CA 1.389 57.864 56.400 0.124 0.000 0.814 17 E CB 0.254 30.006 29.700 0.088 0.000 0.752 17 E HN 0.316 nan 8.360 nan 0.000 0.466 18 K N -0.150 120.342 120.400 0.153 0.000 2.575 18 K HA 0.309 4.613 4.320 -0.027 0.000 0.279 18 K C -2.751 173.911 176.600 0.104 0.000 0.969 18 K CA -2.187 54.166 56.287 0.110 0.000 0.868 18 K CB 1.243 33.793 32.500 0.084 0.000 1.457 18 K HN -0.137 nan 8.250 nan 0.000 0.426 19 P HA 0.052 nan 4.420 nan 0.000 0.264 19 P C -0.586 176.734 177.300 0.033 0.000 1.193 19 P CA -0.095 63.020 63.100 0.025 0.000 0.763 19 P CB 0.200 31.904 31.700 0.006 0.000 0.810 20 F N 4.339 124.133 119.950 -0.260 0.000 2.361 20 F HA 0.305 4.815 4.527 -0.028 0.000 0.364 20 F C -0.028 175.720 175.800 -0.088 0.000 1.120 20 F CA -0.854 56.997 58.000 -0.248 0.000 1.102 20 F CB 0.254 38.942 39.000 -0.521 0.000 1.183 20 F HN 0.343 nan 8.300 nan 0.000 0.476 21 H N 7.270 125.990 119.070 -0.584 0.000 2.476 21 H HA 0.615 5.155 4.556 -0.027 0.000 0.328 21 H C -0.771 174.148 175.328 -0.682 0.000 1.073 21 H CA -0.798 54.948 56.048 -0.503 0.000 1.229 21 H CB 0.863 30.465 29.762 -0.265 0.000 1.432 21 H HN 0.666 nan 8.280 nan 0.000 0.477 22 I N 0.387 120.518 120.570 -0.733 0.000 3.145 22 I HA 0.467 4.621 4.170 -0.027 0.000 0.313 22 I C -0.496 175.283 176.117 -0.564 0.000 1.122 22 I CA -1.183 59.712 61.300 -0.674 0.000 0.987 22 I CB 2.004 39.720 38.000 -0.472 0.000 1.236 22 I HN 0.371 nan 8.210 nan 0.000 0.453 23 T N 2.939 117.238 114.554 -0.424 0.000 2.704 23 T HA 0.229 4.563 4.350 -0.027 0.000 0.271 23 T C 1.005 175.603 174.700 -0.170 0.000 1.000 23 T CA 1.498 63.421 62.100 -0.295 0.000 1.216 23 T CB -0.600 68.109 68.868 -0.267 0.000 0.961 23 T HN 1.338 nan 8.240 nan 0.000 0.515 24 G N 2.609 111.361 108.800 -0.080 0.000 2.295 24 G HA2 -0.112 3.832 3.960 -0.027 0.000 0.287 24 G HA3 -0.112 3.832 3.960 -0.027 0.000 0.287 24 G C 0.143 175.045 174.900 0.004 0.000 1.055 24 G CA 0.293 45.385 45.100 -0.013 0.000 0.922 24 G HN 1.160 nan 8.290 nan 0.000 0.503 25 S N -2.080 113.645 115.700 0.042 0.000 2.604 25 S HA 0.582 5.036 4.470 -0.027 0.000 0.296 25 S C -0.948 173.706 174.600 0.090 0.000 1.097 25 S CA 0.132 58.357 58.200 0.041 0.000 0.883 25 S CB 1.763 64.960 63.200 -0.004 0.000 1.081 25 S HN 1.339 nan 8.310 nan 0.000 0.448 26 V N 3.224 123.167 119.914 0.048 0.000 2.808 26 V HA 0.812 4.916 4.120 -0.027 0.000 0.308 26 V C -0.557 175.543 176.094 0.009 0.000 1.099 26 V CA -0.585 61.721 62.300 0.010 0.000 0.920 26 V CB 2.158 33.943 31.823 -0.064 0.000 1.014 26 V HN 0.879 nan 8.190 nan 0.000 0.425 27 S N 1.608 117.304 115.700 -0.005 0.000 2.541 27 S HA 0.551 5.005 4.470 -0.027 0.000 0.280 27 S C 0.225 174.805 174.600 -0.033 0.000 1.112 27 S CA -0.133 58.079 58.200 0.020 0.000 0.925 27 S CB 1.973 65.213 63.200 0.067 0.000 1.067 27 S HN 1.002 nan 8.310 nan 0.000 0.479 28 S N 0.403 116.181 115.700 0.129 0.000 2.847 28 S HA 0.390 4.844 4.470 -0.027 0.000 0.254 28 S C -0.142 174.713 174.600 0.425 0.000 1.039 28 S CA -0.406 57.932 58.200 0.230 0.000 1.113 28 S CB 0.185 63.463 63.200 0.130 0.000 1.092 28 S HN 0.723 nan 8.310 nan 0.000 0.620 29 E N 0.381 120.865 120.200 0.473 0.000 2.392 29 E HA 0.568 4.902 4.350 -0.027 0.000 0.279 29 E C -1.889 174.896 176.600 0.309 0.000 0.964 29 E CA -0.447 56.136 56.400 0.305 0.000 0.777 29 E CB 2.065 31.860 29.700 0.158 0.000 1.249 29 E HN 0.069 nan 8.360 nan 0.000 0.449 30 S N 2.511 118.289 115.700 0.130 0.000 2.756 30 S HA 0.471 4.925 4.470 -0.027 0.000 0.303 30 S C -1.231 173.450 174.600 0.135 0.000 1.135 30 S CA -0.634 57.642 58.200 0.127 0.000 1.066 30 S CB 0.455 63.639 63.200 -0.027 0.000 1.008 30 S HN 0.427 nan 8.310 nan 0.000 0.482 31 R N 3.795 124.363 120.500 0.114 0.000 2.215 31 R HA 0.446 4.770 4.340 -0.027 0.000 0.337 31 R C -0.558 175.802 176.300 0.100 0.000 1.010 31 R CA -0.602 55.547 56.100 0.083 0.000 0.871 31 R CB 0.572 30.902 30.300 0.051 0.000 1.134 31 R HN 0.512 nan 8.270 nan 0.000 0.477 32 N N 1.181 119.962 118.700 0.135 0.000 2.443 32 N HA 0.336 5.060 4.740 -0.027 0.000 0.293 32 N C -0.855 174.716 175.510 0.102 0.000 1.159 32 N CA -0.690 52.437 53.050 0.127 0.000 0.904 32 N CB 2.093 40.678 38.487 0.163 0.000 1.214 32 N HN 0.083 nan 8.380 nan 0.000 0.513 33 V N 0.765 120.730 119.914 0.085 0.000 2.328 33 V HA 0.208 4.312 4.120 -0.027 0.000 0.278 33 V C 0.348 176.489 176.094 0.078 0.000 1.021 33 V CA -0.670 61.674 62.300 0.072 0.000 0.838 33 V CB 0.898 32.758 31.823 0.063 0.000 0.999 33 V HN 0.603 nan 8.190 nan 0.000 0.447 34 E N 3.809 124.062 120.200 0.088 0.000 2.301 34 E HA 0.543 4.877 4.350 -0.027 0.000 0.275 34 E C -1.242 175.420 176.600 0.103 0.000 1.030 34 E CA -0.422 56.043 56.400 0.108 0.000 0.852 34 E CB 1.722 31.499 29.700 0.129 0.000 1.060 34 E HN 0.464 nan 8.360 nan 0.000 0.401 35 V N 4.120 124.104 119.914 0.116 0.000 2.495 35 V HA 0.283 4.387 4.120 -0.027 0.000 0.298 35 V C -0.453 175.671 176.094 0.050 0.000 1.031 35 V CA -0.565 61.778 62.300 0.073 0.000 0.871 35 V CB 1.578 33.434 31.823 0.055 0.000 0.988 35 V HN 0.732 nan 8.190 nan 0.000 0.432 36 E N 4.810 124.991 120.200 -0.031 0.000 2.191 36 E HA 0.589 4.923 4.350 -0.027 0.000 0.263 36 E C -1.516 174.959 176.600 -0.209 0.000 0.881 36 E CA -0.560 55.698 56.400 -0.236 0.000 0.757 36 E CB 1.578 31.211 29.700 -0.112 0.000 1.147 36 E HN 0.638 nan 8.360 nan 0.000 0.414 37 I N 4.421 124.821 120.570 -0.283 0.000 2.378 37 I HA 0.325 4.479 4.170 -0.027 0.000 0.291 37 I C -0.714 175.296 176.117 -0.177 0.000 0.992 37 I CA -1.063 60.137 61.300 -0.166 0.000 1.154 37 I CB 1.908 39.842 38.000 -0.110 0.000 1.315 37 I HN 0.283 nan 8.210 nan 0.000 0.448 38 V N 6.923 126.772 119.914 -0.107 0.000 2.448 38 V HA 0.416 4.520 4.120 -0.027 0.000 0.295 38 V C -0.122 175.943 176.094 -0.048 0.000 1.025 38 V CA -0.655 61.597 62.300 -0.079 0.000 0.859 38 V CB 1.708 33.499 31.823 -0.054 0.000 0.988 38 V HN 0.376 nan 8.190 nan 0.000 0.431 39 L N 3.454 124.653 121.223 -0.039 0.000 2.387 39 L HA 0.423 4.747 4.340 -0.027 0.000 0.266 39 L C 1.724 178.585 176.870 -0.015 0.000 1.059 39 L CA -0.011 54.815 54.840 -0.024 0.000 0.801 39 L CB 0.940 42.986 42.059 -0.022 0.000 1.223 39 L HN 0.847 nan 8.230 nan 0.000 0.456 40 E N -0.616 119.578 120.200 -0.010 0.000 2.333 40 E HA -0.200 4.134 4.350 -0.027 0.000 0.198 40 E C 1.255 177.852 176.600 -0.005 0.000 1.007 40 E CA 1.324 57.720 56.400 -0.007 0.000 0.845 40 E CB -0.088 29.610 29.700 -0.005 0.000 0.766 40 E HN 0.633 nan 8.360 nan 0.000 0.507 41 S N -0.491 115.206 115.700 -0.005 0.000 2.522 41 S HA 0.224 4.678 4.470 -0.027 0.000 0.227 41 S C 1.709 176.309 174.600 -0.000 0.000 0.986 41 S CA 0.429 58.628 58.200 -0.002 0.000 0.929 41 S CB 0.187 63.386 63.200 -0.002 0.000 0.769 41 S HN 0.621 nan 8.310 nan 0.000 0.529 42 G N 0.186 108.984 108.800 -0.002 0.000 2.234 42 G HA2 -0.243 3.701 3.960 -0.027 0.000 0.235 42 G HA3 -0.243 3.701 3.960 -0.027 0.000 0.235 42 G C 0.125 175.027 174.900 0.003 0.000 0.997 42 G CA -0.093 45.009 45.100 0.002 0.000 0.623 42 G HN 0.643 nan 8.290 nan 0.000 0.514 43 V N 1.562 121.475 119.914 -0.001 0.000 2.763 43 V HA 0.376 4.480 4.120 -0.027 0.000 0.306 43 V C 0.631 176.711 176.094 -0.024 0.000 1.059 43 V CA 0.693 62.993 62.300 -0.001 0.000 1.138 43 V CB 1.306 33.126 31.823 -0.005 0.000 0.940 43 V HN 0.368 nan 8.190 nan 0.000 0.489 44 K N 3.017 123.406 120.400 -0.018 0.000 2.376 44 K HA 0.608 4.912 4.320 -0.027 0.000 0.257 44 K C -0.000 176.496 176.600 -0.173 0.000 0.939 44 K CA -0.373 55.843 56.287 -0.119 0.000 0.809 44 K CB 2.063 34.519 32.500 -0.073 0.000 1.121 44 K HN 0.854 nan 8.250 nan 0.000 0.425 45 G N 2.016 110.639 108.800 -0.294 0.000 2.388 45 G HA2 0.516 4.460 3.960 -0.027 0.000 0.330 45 G HA3 0.516 4.460 3.960 -0.027 0.000 0.330 45 G C -1.392 173.261 174.900 -0.412 0.000 1.142 45 G CA -0.296 44.681 45.100 -0.204 0.000 0.908 45 G HN 0.402 nan 8.290 nan 0.000 0.473 46 Y N -0.176 120.177 120.300 0.088 0.000 2.462 46 Y HA 0.682 5.216 4.550 -0.027 0.000 0.346 46 Y C 0.707 176.719 175.900 0.186 0.000 0.976 46 Y CA -0.371 57.791 58.100 0.104 0.000 1.044 46 Y CB 2.891 41.392 38.460 0.068 0.000 1.230 46 Y HN 0.829 nan 8.280 nan 0.000 0.455 47 G N 0.952 109.917 108.800 0.276 0.000 2.694 47 G HA2 0.615 4.559 3.960 -0.027 0.000 0.290 47 G HA3 0.615 4.559 3.960 -0.027 0.000 0.290 47 G C -1.993 172.978 174.900 0.119 0.000 1.386 47 G CA -0.819 44.408 45.100 0.212 0.000 0.872 47 G HN 0.501 nan 8.290 nan 0.000 0.475 48 E N -0.555 119.672 120.200 0.044 0.000 2.290 48 E HA 0.583 4.917 4.350 -0.027 0.000 0.274 48 E C -0.915 175.693 176.600 0.014 0.000 0.889 48 E CA -0.946 55.471 56.400 0.028 0.000 0.760 48 E CB 1.993 31.686 29.700 -0.013 0.000 1.206 48 E HN 0.734 nan 8.360 nan 0.000 0.419 49 A N 3.048 125.891 122.820 0.039 0.000 2.271 49 A HA 0.454 4.758 4.320 -0.027 0.000 0.317 49 A C -0.530 177.081 177.584 0.046 0.000 1.245 49 A CA -0.516 51.545 52.037 0.041 0.000 0.857 49 A CB 1.450 20.488 19.000 0.063 0.000 1.175 49 A HN 0.333 nan 8.150 nan 0.000 0.512 50 S N 5.115 120.835 115.700 0.033 0.000 2.426 50 S HA 0.507 4.961 4.470 -0.027 0.000 0.236 50 S C -2.388 172.246 174.600 0.057 0.000 1.368 50 S CA -1.545 56.682 58.200 0.044 0.000 1.154 50 S CB 0.303 63.514 63.200 0.018 0.000 1.037 50 S HN 0.639 nan 8.310 nan 0.000 0.481 51 P HA 0.193 nan 4.420 nan 0.000 0.272 51 P C -0.709 176.647 177.300 0.094 0.000 1.230 51 P CA -0.283 62.867 63.100 0.083 0.000 0.788 51 P CB 1.027 32.784 31.700 0.096 0.000 0.949 52 S N 1.125 116.882 115.700 0.095 0.000 2.733 52 S HA 0.313 4.767 4.470 -0.027 0.000 0.294 52 S C 0.234 174.924 174.600 0.151 0.000 1.149 52 S CA -0.628 57.639 58.200 0.113 0.000 1.034 52 S CB 0.012 63.255 63.200 0.071 0.000 1.015 52 S HN 0.326 nan 8.310 nan 0.000 0.486 53 F N 5.678 125.633 119.950 0.008 0.000 2.128 53 F HA 0.160 4.675 4.527 -0.020 0.000 0.295 53 F C 2.289 178.084 175.800 -0.009 0.000 1.100 53 F CA 1.666 59.663 58.000 -0.005 0.000 1.260 53 F CB -0.303 38.698 39.000 0.002 0.000 1.009 53 F HN 0.724 nan 8.300 nan 0.000 0.476 54 R N -0.091 120.389 120.500 -0.033 0.000 2.083 54 R HA -0.133 4.191 4.340 -0.027 0.000 0.237 54 R C 1.963 178.184 176.300 -0.131 0.000 1.137 54 R CA 2.268 58.283 56.100 -0.142 0.000 0.951 54 R CB -0.592 29.689 30.300 -0.032 0.000 0.851 54 R HN 0.283 nan 8.270 nan 0.000 0.434 55 V N 1.087 120.966 119.914 -0.058 0.000 2.379 55 V HA -0.085 4.019 4.120 -0.027 0.000 0.243 55 V C 1.382 177.447 176.094 -0.049 0.000 1.035 55 V CA 1.603 63.875 62.300 -0.047 0.000 1.035 55 V CB -0.315 31.500 31.823 -0.013 0.000 0.673 55 V HN 0.402 nan 8.190 nan 0.000 0.457 56 N N -0.310 118.371 118.700 -0.032 0.000 2.254 56 N HA 0.152 4.876 4.740 -0.027 0.000 0.190 56 N C 1.551 177.026 175.510 -0.057 0.000 1.107 56 N CA 0.986 54.019 53.050 -0.029 0.000 0.869 56 N CB 1.086 39.572 38.487 -0.002 0.000 0.983 56 N HN 0.532 nan 8.380 nan 0.000 0.487 57 G N 1.196 109.943 108.800 -0.088 0.000 2.162 57 G HA2 -0.292 3.652 3.960 -0.027 0.000 0.260 57 G HA3 -0.292 3.652 3.960 -0.027 0.000 0.260 57 G C -0.124 174.843 174.900 0.112 0.000 0.976 57 G CA 0.228 45.266 45.100 -0.103 0.000 0.655 57 G HN 0.414 nan 8.290 nan 0.000 0.533 58 E N -0.136 120.127 120.200 0.105 0.000 2.349 58 E HA 0.652 4.986 4.350 -0.027 0.000 0.262 58 E C 0.587 177.290 176.600 0.171 0.000 1.088 58 E CA -0.349 56.091 56.400 0.066 0.000 0.899 58 E CB 0.728 30.444 29.700 0.027 0.000 1.044 58 E HN 0.334 nan 8.360 nan 0.000 0.420 59 R N 1.019 121.565 120.500 0.076 0.000 2.574 59 R HA 0.156 4.480 4.340 -0.027 0.000 0.288 59 R C 0.433 176.764 176.300 0.051 0.000 1.004 59 R CA -0.450 55.657 56.100 0.011 0.000 0.895 59 R CB 1.794 32.046 30.300 -0.080 0.000 1.191 59 R HN 0.375 nan 8.270 nan 0.000 0.444 60 V N 2.872 122.809 119.914 0.039 0.000 2.392 60 V HA -0.287 3.817 4.120 -0.027 0.000 0.249 60 V C 1.230 177.356 176.094 0.054 0.000 1.059 60 V CA 2.329 64.663 62.300 0.057 0.000 1.051 60 V CB -0.044 31.805 31.823 0.043 0.000 0.658 60 V HN 0.749 nan 8.190 nan 0.000 0.455 61 E N 1.080 121.298 120.200 0.029 0.000 2.153 61 E HA -0.098 4.236 4.350 -0.027 0.000 0.194 61 E C 2.185 178.818 176.600 0.055 0.000 0.988 61 E CA 1.473 57.889 56.400 0.026 0.000 0.811 61 E CB -0.721 28.981 29.700 0.004 0.000 0.746 61 E HN 0.686 nan 8.360 nan 0.000 0.466 62 A N 0.475 123.352 122.820 0.095 0.000 1.929 62 A HA -0.065 4.239 4.320 -0.027 0.000 0.216 62 A C 2.037 179.760 177.584 0.232 0.000 1.176 62 A CA 0.831 52.975 52.037 0.179 0.000 0.628 62 A CB -0.444 18.697 19.000 0.235 0.000 0.816 62 A HN 0.163 nan 8.150 nan 0.000 0.444 63 L N -0.337 121.023 121.223 0.228 0.000 2.046 63 L HA -0.129 4.195 4.340 -0.027 0.000 0.208 63 L C 2.448 179.329 176.870 0.019 0.000 1.077 63 L CA 1.386 56.323 54.840 0.161 0.000 0.747 63 L CB -0.596 41.567 42.059 0.173 0.000 0.896 63 L HN 0.357 nan 8.230 nan 0.000 0.432 64 L N -1.072 120.170 121.223 0.033 0.000 2.083 64 L HA -0.184 4.140 4.340 -0.027 0.000 0.209 64 L C 2.533 179.393 176.870 -0.018 0.000 1.083 64 L CA 1.069 55.911 54.840 0.005 0.000 0.752 64 L CB -0.776 41.291 42.059 0.013 0.000 0.899 64 L HN 0.267 nan 8.230 nan 0.000 0.433 65 A N 0.469 123.283 122.820 -0.011 0.000 2.172 65 A HA -0.067 4.237 4.320 -0.027 0.000 0.216 65 A C 1.875 179.419 177.584 -0.067 0.000 1.154 65 A CA 1.052 53.075 52.037 -0.023 0.000 0.701 65 A CB -0.697 18.306 19.000 0.004 0.000 0.789 65 A HN 0.615 nan 8.150 nan 0.000 0.465 66 I N -3.913 116.579 120.570 -0.131 0.000 3.889 66 I HA 0.273 4.427 4.170 -0.027 0.000 0.332 66 I C 1.212 177.235 176.117 -0.156 0.000 1.493 66 I CA 0.315 61.498 61.300 -0.195 0.000 1.158 66 I CB -0.039 37.710 38.000 -0.417 0.000 1.117 66 I HN 0.298 nan 8.210 nan 0.000 0.411 67 E N 2.363 122.503 120.200 -0.099 0.000 2.086 67 E HA -0.283 4.051 4.350 -0.027 0.000 0.200 67 E C 1.438 177.999 176.600 -0.065 0.000 1.012 67 E CA 2.212 58.569 56.400 -0.071 0.000 0.812 67 E CB 0.056 29.731 29.700 -0.043 0.000 0.743 67 E HN 0.619 nan 8.360 nan 0.000 0.453 68 N N 0.384 119.049 118.700 -0.058 0.000 2.149 68 N HA -0.178 4.545 4.740 -0.027 0.000 0.188 68 N C 1.677 177.155 175.510 -0.053 0.000 1.019 68 N CA 1.300 54.322 53.050 -0.046 0.000 0.857 68 N CB -0.434 38.030 38.487 -0.038 0.000 0.997 68 N HN 0.284 nan 8.380 nan 0.000 0.426 69 A N 0.902 123.676 122.820 -0.077 0.000 1.898 69 A HA -0.054 4.250 4.320 -0.027 0.000 0.216 69 A C 2.557 180.096 177.584 -0.076 0.000 1.181 69 A CA 1.202 53.189 52.037 -0.082 0.000 0.620 69 A CB -0.720 18.205 19.000 -0.125 0.000 0.819 69 A HN 0.099 nan 8.150 nan 0.000 0.442 70 V N 0.189 120.049 119.914 -0.091 0.000 2.295 70 V HA -0.265 3.839 4.120 -0.027 0.000 0.246 70 V C 2.643 178.715 176.094 -0.037 0.000 1.049 70 V CA 2.293 64.554 62.300 -0.066 0.000 1.024 70 V CB -0.866 30.914 31.823 -0.071 0.000 0.648 70 V HN 0.688 nan 8.190 nan 0.000 0.447 71 R N 0.035 120.513 120.500 -0.037 0.000 2.083 71 R HA -0.225 4.098 4.340 -0.027 0.000 0.237 71 R C 2.411 178.701 176.300 -0.018 0.000 1.137 71 R CA 1.921 58.006 56.100 -0.024 0.000 0.951 71 R CB -0.320 29.965 30.300 -0.026 0.000 0.851 71 R HN 0.451 nan 8.270 nan 0.000 0.434 72 E N 0.513 120.700 120.200 -0.021 0.000 2.150 72 E HA -0.175 4.159 4.350 -0.027 0.000 0.193 72 E C 1.922 178.518 176.600 -0.007 0.000 0.985 72 E CA 1.324 57.715 56.400 -0.014 0.000 0.814 72 E CB -0.033 29.656 29.700 -0.018 0.000 0.752 72 E HN 0.460 nan 8.360 nan 0.000 0.466 73 M N -0.174 119.422 119.600 -0.008 0.000 2.200 73 M HA -0.081 4.383 4.480 -0.027 0.000 0.265 73 M C 2.248 178.558 176.300 0.017 0.000 1.066 73 M CA 1.282 56.586 55.300 0.006 0.000 1.127 73 M CB -0.057 32.546 32.600 0.006 0.000 1.379 73 M HN 0.139 nan 8.290 nan 0.000 0.420 74 I N -4.479 116.100 120.570 0.014 0.000 4.227 74 I HA 0.239 4.393 4.170 -0.027 0.000 0.334 74 I C -0.023 176.102 176.117 0.013 0.000 1.341 74 I CA -0.338 60.976 61.300 0.023 0.000 1.123 74 I CB 0.084 38.106 38.000 0.036 0.000 1.097 74 I HN -0.203 nan 8.210 nan 0.000 0.399 75 T N 2.654 117.211 114.554 0.004 0.000 2.928 75 T HA 0.359 4.693 4.350 -0.027 0.000 0.305 75 T C 1.250 175.951 174.700 0.002 0.000 1.035 75 T CA 1.242 63.342 62.100 -0.000 0.000 1.145 75 T CB 0.939 69.804 68.868 -0.005 0.000 0.963 75 T HN 0.747 nan 8.240 nan 0.000 0.545 76 G N 2.795 111.595 108.800 0.001 0.000 2.217 76 G HA2 -0.218 3.726 3.960 -0.027 0.000 0.246 76 G HA3 -0.218 3.726 3.960 -0.027 0.000 0.246 76 G C 0.203 175.105 174.900 0.003 0.000 0.990 76 G CA -0.321 44.779 45.100 0.001 0.000 0.627 76 G HN 0.715 nan 8.290 nan 0.000 0.522 77 I N 1.649 122.224 120.570 0.008 0.000 2.428 77 I HA 0.279 4.433 4.170 -0.027 0.000 0.289 77 I C 0.107 176.230 176.117 0.010 0.000 1.019 77 I CA -0.712 60.594 61.300 0.010 0.000 1.351 77 I CB 1.087 39.099 38.000 0.020 0.000 1.412 77 I HN 0.023 nan 8.210 nan 0.000 0.513 78 D N 4.747 125.150 120.400 0.005 0.000 2.351 78 D HA 0.048 4.672 4.640 -0.027 0.000 0.251 78 D C 1.122 177.431 176.300 0.016 0.000 1.137 78 D CA -0.231 53.772 54.000 0.005 0.000 0.879 78 D CB 1.865 42.664 40.800 -0.001 0.000 1.181 78 D HN 0.401 nan 8.370 nan 0.000 0.448 79 V N 3.429 123.357 119.914 0.023 0.000 2.720 79 V HA -0.206 3.897 4.120 -0.027 0.000 0.256 79 V C 2.129 178.268 176.094 0.075 0.000 1.082 79 V CA 1.706 64.034 62.300 0.046 0.000 1.101 79 V CB -0.897 30.940 31.823 0.023 0.000 0.693 79 V HN 0.656 nan 8.190 nan 0.000 0.479 80 R N 1.099 121.627 120.500 0.046 0.000 2.285 80 R HA -0.004 4.320 4.340 -0.027 0.000 0.213 80 R C 0.855 177.163 176.300 0.012 0.000 1.068 80 R CA 1.476 57.611 56.100 0.059 0.000 1.004 80 R CB -0.681 29.632 30.300 0.023 0.000 0.873 80 R HN 0.548 nan 8.270 nan 0.000 0.467 81 N N 1.428 120.112 118.700 -0.026 0.000 2.714 81 N HA -0.005 4.719 4.740 -0.027 0.000 0.298 81 N C 0.059 175.480 175.510 -0.148 0.000 1.298 81 N CA -0.218 52.760 53.050 -0.120 0.000 1.007 81 N CB 0.453 38.896 38.487 -0.073 0.000 1.318 81 N HN 0.441 nan 8.380 nan 0.000 0.516 82 Y N -0.258 119.944 120.300 -0.164 0.000 2.315 82 Y HA -0.072 4.461 4.550 -0.028 0.000 0.288 82 Y C 2.035 177.698 175.900 -0.395 0.000 1.154 82 Y CA 0.961 58.903 58.100 -0.265 0.000 1.229 82 Y CB -0.469 37.762 38.460 -0.382 0.000 0.980 82 Y HN 0.113 nan 8.280 nan 0.000 0.540 83 A N 1.342 123.697 122.820 -0.774 0.000 2.019 83 A HA -0.139 4.165 4.320 -0.027 0.000 0.219 83 A C 2.310 179.821 177.584 -0.122 0.000 1.164 83 A CA 1.457 53.200 52.037 -0.488 0.000 0.644 83 A CB -0.590 18.122 19.000 -0.480 0.000 0.805 83 A HN 0.577 nan 8.150 nan 0.000 0.449 84 R N -0.647 119.794 120.500 -0.099 0.000 2.090 84 R HA 0.063 4.387 4.340 -0.027 0.000 0.228 84 R C 1.898 178.250 176.300 0.087 0.000 1.110 84 R CA 1.385 57.485 56.100 0.000 0.000 0.973 84 R CB -0.396 29.894 30.300 -0.016 0.000 0.869 84 R HN 0.538 nan 8.270 nan 0.000 0.440 85 I N 0.115 120.759 120.570 0.124 0.000 2.315 85 I HA -0.259 3.895 4.170 -0.027 0.000 0.248 85 I C 1.750 178.081 176.117 0.355 0.000 1.117 85 I CA 1.123 62.552 61.300 0.215 0.000 1.404 85 I CB -0.176 37.970 38.000 0.244 0.000 1.071 85 I HN 0.034 nan 8.210 nan 0.000 0.419 86 F N 1.101 121.110 119.950 0.098 0.000 2.102 86 F HA -0.211 4.301 4.527 -0.026 0.000 0.298 86 F C 2.613 178.467 175.800 0.090 0.000 1.105 86 F CA 1.473 59.540 58.000 0.111 0.000 1.239 86 F CB -0.932 38.154 39.000 0.144 0.000 0.991 86 F HN 0.140 nan 8.300 nan 0.000 0.474 87 E N 0.356 120.722 120.200 0.275 0.000 2.077 87 E HA -0.200 4.134 4.350 -0.027 0.000 0.193 87 E C 2.375 179.062 176.600 0.146 0.000 0.989 87 E CA 1.277 57.782 56.400 0.175 0.000 0.800 87 E CB -0.240 29.531 29.700 0.118 0.000 0.746 87 E HN 0.368 nan 8.360 nan 0.000 0.452 88 I N 0.862 121.512 120.570 0.134 0.000 2.202 88 I HA -0.246 3.908 4.170 -0.027 0.000 0.242 88 I C 2.587 178.767 176.117 0.105 0.000 1.091 88 I CA 1.679 63.042 61.300 0.105 0.000 1.368 88 I CB -0.354 37.698 38.000 0.086 0.000 1.058 88 I HN 0.289 nan 8.210 nan 0.000 0.410 89 T N -2.928 111.694 114.554 0.114 0.000 3.035 89 T HA -0.108 4.226 4.350 -0.027 0.000 0.268 89 T C 1.357 176.119 174.700 0.103 0.000 1.109 89 T CA 0.760 62.911 62.100 0.086 0.000 1.119 89 T CB -0.388 68.517 68.868 0.061 0.000 0.900 89 T HN 0.182 nan 8.240 nan 0.000 0.503 90 D N 1.676 122.154 120.400 0.130 0.000 2.351 90 D HA -0.010 4.614 4.640 -0.027 0.000 0.216 90 D C 2.071 178.517 176.300 0.243 0.000 0.968 90 D CA 0.501 54.602 54.000 0.168 0.000 0.899 90 D CB -0.193 40.710 40.800 0.172 0.000 0.907 90 D HN 0.498 nan 8.370 nan 0.000 0.514 91 R N -0.248 120.373 120.500 0.201 0.000 2.276 91 R HA 0.115 4.439 4.340 -0.027 0.000 0.203 91 R C 1.143 177.522 176.300 0.132 0.000 1.017 91 R CA 0.180 56.416 56.100 0.227 0.000 1.010 91 R CB 0.127 30.511 30.300 0.140 0.000 0.900 91 R HN 0.159 nan 8.270 nan 0.000 0.469 92 L N 1.989 123.284 121.223 0.121 0.000 2.862 92 L HA 0.103 4.427 4.340 -0.027 0.000 0.240 92 L C 0.747 177.696 176.870 0.133 0.000 1.283 92 L CA -0.354 54.548 54.840 0.104 0.000 1.117 92 L CB -0.304 41.819 42.059 0.107 0.000 1.444 92 L HN 0.200 nan 8.230 nan 0.000 0.456 93 F N -1.283 118.750 119.950 0.139 0.000 2.494 93 F HA 0.048 4.562 4.527 -0.022 0.000 0.298 93 F C 1.758 177.585 175.800 0.045 0.000 1.106 93 F CA 0.650 58.704 58.000 0.089 0.000 1.452 93 F CB -0.735 38.310 39.000 0.074 0.000 1.085 93 F HN 0.034 nan 8.300 nan 0.000 0.569 94 G N -0.958 107.647 108.800 -0.326 0.000 3.042 94 G HA2 0.127 4.071 3.960 -0.027 0.000 0.212 94 G HA3 0.127 4.071 3.960 -0.027 0.000 0.212 94 G C 0.038 174.561 174.900 -0.628 0.000 1.166 94 G CA -0.058 44.792 45.100 -0.417 0.000 0.767 94 G HN 0.409 nan 8.290 nan 0.000 0.546 95 F N 0.489 120.404 119.950 -0.059 0.000 2.576 95 F HA 0.285 4.799 4.527 -0.022 0.000 0.365 95 F C -1.378 174.425 175.800 0.004 0.000 1.506 95 F CA -1.766 56.223 58.000 -0.020 0.000 1.113 95 F CB 1.769 40.748 39.000 -0.035 0.000 1.293 95 F HN -0.081 nan 8.300 nan 0.000 0.540 96 P HA -0.251 nan 4.420 nan 0.000 0.217 96 P C 1.657 178.999 177.300 0.070 0.000 1.151 96 P CA 2.022 65.178 63.100 0.093 0.000 0.849 96 P CB 0.135 31.877 31.700 0.069 0.000 0.787 97 S N -0.713 115.032 115.700 0.076 0.000 2.383 97 S HA -0.111 4.343 4.470 -0.027 0.000 0.227 97 S C 2.038 176.678 174.600 0.066 0.000 1.026 97 S CA 0.793 59.027 58.200 0.057 0.000 0.981 97 S CB -1.528 61.708 63.200 0.061 0.000 0.818 97 S HN 0.023 nan 8.310 nan 0.000 0.472 98 L N 2.104 123.391 121.223 0.106 0.000 2.156 98 L HA 0.199 4.523 4.340 -0.027 0.000 0.208 98 L C 2.471 179.375 176.870 0.057 0.000 1.095 98 L CA 1.699 56.589 54.840 0.083 0.000 0.770 98 L CB -0.814 41.301 42.059 0.093 0.000 0.914 98 L HN 0.395 nan 8.230 nan 0.000 0.439 99 K N -0.396 120.045 120.400 0.067 0.000 2.032 99 K HA -0.194 4.110 4.320 -0.027 0.000 0.209 99 K C 1.944 178.538 176.600 -0.010 0.000 1.048 99 K CA 1.525 57.832 56.287 0.033 0.000 0.927 99 K CB -0.232 32.299 32.500 0.051 0.000 0.712 99 K HN 0.371 nan 8.250 nan 0.000 0.441 100 A N 1.207 124.024 122.820 -0.005 0.000 1.877 100 A HA -0.110 4.194 4.320 -0.027 0.000 0.216 100 A C 2.405 180.011 177.584 0.036 0.000 1.186 100 A CA 2.017 54.042 52.037 -0.021 0.000 0.620 100 A CB -0.970 18.012 19.000 -0.029 0.000 0.822 100 A HN 0.531 nan 8.150 nan 0.000 0.443 101 A N -0.685 122.164 122.820 0.049 0.000 1.908 101 A HA -0.022 4.282 4.320 -0.027 0.000 0.218 101 A C 2.245 179.893 177.584 0.107 0.000 1.181 101 A CA 1.929 54.018 52.037 0.086 0.000 0.627 101 A CB -0.927 18.112 19.000 0.065 0.000 0.818 101 A HN 0.418 nan 8.150 nan 0.000 0.445 102 V N -0.213 119.739 119.914 0.062 0.000 2.358 102 V HA -0.281 3.823 4.120 -0.027 0.000 0.246 102 V C 2.611 178.746 176.094 0.070 0.000 1.047 102 V CA 2.141 64.474 62.300 0.055 0.000 1.035 102 V CB -0.892 30.951 31.823 0.034 0.000 0.658 102 V HN 0.633 nan 8.190 nan 0.000 0.452 103 Q N -1.125 118.687 119.800 0.020 0.000 2.119 103 Q HA -0.196 4.128 4.340 -0.027 0.000 0.201 103 Q C 2.137 178.190 176.000 0.088 0.000 0.972 103 Q CA 1.961 57.746 55.803 -0.030 0.000 0.847 103 Q CB -0.224 28.213 28.738 -0.502 0.000 0.903 103 Q HN 0.661 nan 8.270 nan 0.000 0.433 104 F N 0.959 120.911 119.950 0.005 0.000 2.163 104 F HA -0.099 4.412 4.527 -0.028 0.000 0.297 104 F C 2.182 178.008 175.800 0.044 0.000 1.094 104 F CA 1.112 59.138 58.000 0.043 0.000 1.290 104 F CB -0.282 38.733 39.000 0.025 0.000 1.017 104 F HN -0.002 nan 8.300 nan 0.000 0.483 105 A N -0.466 122.455 122.820 0.168 0.000 1.948 105 A HA -0.230 4.074 4.320 -0.027 0.000 0.220 105 A C 2.171 179.723 177.584 -0.053 0.000 1.177 105 A CA 2.421 54.500 52.037 0.070 0.000 0.636 105 A CB -1.466 17.567 19.000 0.055 0.000 0.815 105 A HN 0.448 nan 8.150 nan 0.000 0.449 106 T N 0.393 114.940 114.554 -0.012 0.000 2.708 106 T HA -0.079 4.255 4.350 -0.027 0.000 0.266 106 T C 1.770 176.411 174.700 -0.098 0.000 1.037 106 T CA 1.493 63.595 62.100 0.004 0.000 1.146 106 T CB -0.351 68.608 68.868 0.151 0.000 0.865 106 T HN 0.403 nan 8.240 nan 0.000 0.435 107 L N 0.744 121.843 121.223 -0.207 0.000 2.141 107 L HA -0.058 4.266 4.340 -0.027 0.000 0.209 107 L C 2.505 179.137 176.870 -0.397 0.000 1.094 107 L CA 1.140 55.767 54.840 -0.354 0.000 0.763 107 L CB -0.551 41.242 42.059 -0.443 0.000 0.908 107 L HN 0.244 nan 8.230 nan 0.000 0.437 108 D N 0.408 120.521 120.400 -0.478 0.000 2.097 108 D HA -0.170 4.454 4.640 -0.027 0.000 0.195 108 D C 2.174 178.389 176.300 -0.142 0.000 0.989 108 D CA 1.487 55.302 54.000 -0.308 0.000 0.827 108 D CB 0.197 40.915 40.800 -0.138 0.000 0.966 108 D HN 0.214 nan 8.370 nan 0.000 0.456 109 A N 0.058 122.807 122.820 -0.117 0.000 1.873 109 A HA -0.075 4.229 4.320 -0.027 0.000 0.215 109 A C 2.178 179.722 177.584 -0.066 0.000 1.186 109 A CA 1.418 53.411 52.037 -0.073 0.000 0.616 109 A CB -0.967 17.992 19.000 -0.069 0.000 0.823 109 A HN 0.385 nan 8.150 nan 0.000 0.442 110 L N 1.049 122.220 121.223 -0.086 0.000 2.012 110 L HA -0.165 4.159 4.340 -0.027 0.000 0.210 110 L C 2.689 179.519 176.870 -0.066 0.000 1.073 110 L CA 2.976 57.774 54.840 -0.069 0.000 0.748 110 L CB -0.766 41.239 42.059 -0.091 0.000 0.891 110 L HN 0.495 nan 8.230 nan 0.000 0.431 111 S N -1.581 114.061 115.700 -0.097 0.000 2.419 111 S HA -0.241 4.213 4.470 -0.027 0.000 0.233 111 S C 1.867 176.454 174.600 -0.022 0.000 1.016 111 S CA 1.213 59.377 58.200 -0.061 0.000 0.974 111 S CB -0.650 62.499 63.200 -0.085 0.000 0.786 111 S HN 0.695 nan 8.310 nan 0.000 0.492 112 Q N 0.985 120.770 119.800 -0.024 0.000 2.079 112 Q HA -0.043 4.281 4.340 -0.027 0.000 0.200 112 Q C 2.230 178.231 176.000 0.002 0.000 0.974 112 Q CA 1.467 57.270 55.803 0.001 0.000 0.840 112 Q CB -0.204 28.538 28.738 0.007 0.000 0.898 112 Q HN 0.720 nan 8.270 nan 0.000 0.430 113 E N 0.326 120.522 120.200 -0.007 0.000 2.268 113 E HA -0.116 4.218 4.350 -0.027 0.000 0.195 113 E C 1.538 178.137 176.600 -0.000 0.000 0.995 113 E CA 0.604 57.003 56.400 -0.003 0.000 0.836 113 E CB 0.125 29.822 29.700 -0.006 0.000 0.763 113 E HN 0.351 nan 8.360 nan 0.000 0.491 114 L N -0.500 120.722 121.223 -0.001 0.000 2.607 114 L HA 0.181 4.505 4.340 -0.027 0.000 0.228 114 L C 1.148 178.022 176.870 0.007 0.000 1.123 114 L CA 0.167 55.008 54.840 0.002 0.000 0.890 114 L CB 0.214 42.274 42.059 0.001 0.000 1.103 114 L HN 0.181 nan 8.230 nan 0.000 0.468 115 G N 0.846 109.653 108.800 0.012 0.000 2.221 115 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.265 115 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.265 115 G C 0.173 175.091 174.900 0.031 0.000 1.041 115 G CA 0.662 45.773 45.100 0.019 0.000 0.807 115 G HN 0.336 nan 8.290 nan 0.000 0.502 116 T N -1.680 112.902 114.554 0.047 0.000 2.626 116 T HA 0.690 5.024 4.350 -0.027 0.000 0.279 116 T C -0.430 174.353 174.700 0.138 0.000 0.983 116 T CA -0.081 62.078 62.100 0.100 0.000 1.059 116 T CB 1.316 70.240 68.868 0.092 0.000 1.396 116 T HN 0.323 nan 8.240 nan 0.000 0.519 117 Q N 0.256 120.212 119.800 0.260 0.000 2.351 117 Q HA 0.506 4.830 4.340 -0.027 0.000 0.273 117 Q C 1.145 177.181 176.000 0.061 0.000 1.077 117 Q CA -0.871 55.028 55.803 0.160 0.000 0.843 117 Q CB 2.068 30.970 28.738 0.272 0.000 1.367 117 Q HN 0.409 nan 8.270 nan 0.000 0.449 118 V N 0.351 120.189 119.914 -0.128 0.000 2.282 118 V HA -0.344 3.760 4.120 -0.027 0.000 0.249 118 V C 2.321 178.441 176.094 0.043 0.000 1.057 118 V CA 2.472 64.691 62.300 -0.134 0.000 1.032 118 V CB -0.943 30.706 31.823 -0.290 0.000 0.645 118 V HN 1.111 nan 8.190 nan 0.000 0.447 119 C N -0.722 118.723 119.300 0.241 0.000 2.403 119 C HA -0.227 4.217 4.460 -0.027 0.000 0.277 119 C C 2.499 177.417 174.990 -0.120 0.000 1.248 119 C CA 0.722 59.766 59.018 0.044 0.000 1.762 119 C CB -1.742 25.928 27.740 -0.116 0.000 2.014 119 C HN 0.554 nan 8.230 nan 0.000 0.486 120 Y N 0.633 120.989 120.300 0.092 0.000 2.263 120 Y HA 0.112 4.646 4.550 -0.026 0.000 0.292 120 Y C 2.479 178.383 175.900 0.006 0.000 1.130 120 Y CA 0.869 58.992 58.100 0.038 0.000 1.179 120 Y CB -0.866 37.617 38.460 0.038 0.000 0.998 120 Y HN 0.184 nan 8.280 nan 0.000 0.532 121 L N -0.410 120.882 121.223 0.115 0.000 2.191 121 L HA -0.159 4.165 4.340 -0.027 0.000 0.212 121 L C 1.718 178.589 176.870 0.002 0.000 1.103 121 L CA 1.598 56.452 54.840 0.024 0.000 0.769 121 L CB -0.732 41.285 42.059 -0.070 0.000 0.908 121 L HN 0.219 nan 8.230 nan 0.000 0.438 122 L N -1.949 119.272 121.223 -0.004 0.000 2.591 122 L HA 0.261 4.585 4.340 -0.027 0.000 0.228 122 L C 1.470 178.318 176.870 -0.037 0.000 1.133 122 L CA 0.650 55.467 54.840 -0.038 0.000 0.880 122 L CB -0.317 41.688 42.059 -0.090 0.000 1.033 122 L HN 0.451 nan 8.230 nan 0.000 0.450 123 G N -1.119 107.690 108.800 0.015 0.000 2.480 123 G HA2 -0.176 3.768 3.960 -0.027 0.000 0.193 123 G HA3 -0.176 3.768 3.960 -0.027 0.000 0.193 123 G C 0.876 175.817 174.900 0.068 0.000 1.004 123 G CA -0.243 44.872 45.100 0.024 0.000 0.696 123 G HN 0.389 nan 8.290 nan 0.000 0.478 124 G N 0.741 109.583 108.800 0.069 0.000 2.390 124 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.299 124 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.299 124 G C 0.887 175.831 174.900 0.074 0.000 1.002 124 G CA 1.725 46.892 45.100 0.110 0.000 0.979 124 G HN 1.028 nan 8.290 nan 0.000 0.513 125 K N -0.961 119.442 120.400 0.005 0.000 2.097 125 K HA 0.015 4.319 4.320 -0.027 0.000 0.205 125 K C 1.486 178.088 176.600 0.002 0.000 1.050 125 K CA 1.039 57.325 56.287 -0.001 0.000 0.938 125 K CB 0.037 32.518 32.500 -0.032 0.000 0.718 125 K HN 0.589 nan 8.250 nan 0.000 0.442 126 R N -0.466 120.026 120.500 -0.014 0.000 2.807 126 R HA 0.185 4.509 4.340 -0.027 0.000 0.276 126 R C -0.522 175.761 176.300 -0.029 0.000 0.979 126 R CA -0.755 55.336 56.100 -0.014 0.000 0.928 126 R CB 1.548 31.838 30.300 -0.016 0.000 1.191 126 R HN -0.016 nan 8.270 nan 0.000 0.471 127 D N 0.392 120.783 120.400 -0.014 0.000 2.392 127 D HA 0.019 4.643 4.640 -0.027 0.000 0.206 127 D C -0.249 176.025 176.300 -0.042 0.000 1.046 127 D CA 0.858 54.850 54.000 -0.013 0.000 0.865 127 D CB 0.848 41.662 40.800 0.022 0.000 0.969 127 D HN 0.459 nan 8.370 nan 0.000 0.509 128 E N 0.613 120.781 120.200 -0.053 0.000 2.366 128 E HA 0.475 4.809 4.350 -0.027 0.000 0.278 128 E C -1.335 175.200 176.600 -0.109 0.000 0.923 128 E CA -0.710 55.646 56.400 -0.074 0.000 0.761 128 E CB 2.108 31.780 29.700 -0.046 0.000 1.231 128 E HN 0.003 nan 8.360 nan 0.000 0.443 129 I N -0.362 120.100 120.570 -0.179 0.000 2.969 129 I HA 0.629 4.783 4.170 -0.027 0.000 0.307 129 I C -1.080 174.906 176.117 -0.218 0.000 1.149 129 I CA -0.874 60.237 61.300 -0.314 0.000 1.008 129 I CB 2.181 39.750 38.000 -0.718 0.000 1.232 129 I HN 0.537 nan 8.210 nan 0.000 0.435 130 E N 2.487 122.611 120.200 -0.126 0.000 2.199 130 E HA 0.492 4.826 4.350 -0.027 0.000 0.269 130 E C -1.407 175.277 176.600 0.140 0.000 0.899 130 E CA -0.521 55.892 56.400 0.022 0.000 0.772 130 E CB 2.219 31.963 29.700 0.073 0.000 1.155 130 E HN 0.782 nan 8.360 nan 0.000 0.408 131 T N 2.422 117.080 114.554 0.173 0.000 2.940 131 T HA 0.303 4.637 4.350 -0.027 0.000 0.288 131 T C -0.540 174.350 174.700 0.316 0.000 1.033 131 T CA -0.648 61.600 62.100 0.247 0.000 1.033 131 T CB 1.041 70.037 68.868 0.214 0.000 1.079 131 T HN 0.653 nan 8.240 nan 0.000 0.496 132 D N 2.012 122.550 120.400 0.229 0.000 2.478 132 D HA 0.489 5.113 4.640 -0.027 0.000 0.274 132 D C -0.433 175.837 176.300 -0.049 0.000 1.234 132 D CA -0.465 53.634 54.000 0.164 0.000 1.069 132 D CB 0.494 41.343 40.800 0.082 0.000 1.113 132 D HN 0.244 nan 8.370 nan 0.000 0.571 133 K N -1.483 118.773 120.400 -0.239 0.000 2.469 133 K HA 0.439 4.743 4.320 -0.027 0.000 0.254 133 K C -1.243 175.234 176.600 -0.206 0.000 0.939 133 K CA -0.661 55.342 56.287 -0.474 0.000 0.812 133 K CB 2.166 34.024 32.500 -1.070 0.000 1.301 133 K HN 0.613 nan 8.250 nan 0.000 0.433 134 T N 1.204 115.666 114.554 -0.152 0.000 2.875 134 T HA 0.357 4.691 4.350 -0.027 0.000 0.284 134 T C -0.300 174.426 174.700 0.042 0.000 0.995 134 T CA -0.525 61.562 62.100 -0.021 0.000 1.060 134 T CB 1.413 70.299 68.868 0.031 0.000 0.967 134 T HN 0.148 nan 8.240 nan 0.000 0.476 135 V N 3.221 123.182 119.914 0.078 0.000 2.311 135 V HA 0.524 4.628 4.120 -0.027 0.000 0.275 135 V C 1.006 177.157 176.094 0.095 0.000 1.022 135 V CA -0.716 61.631 62.300 0.078 0.000 0.830 135 V CB 0.939 32.789 31.823 0.046 0.000 1.012 135 V HN 1.062 nan 8.190 nan 0.000 0.452 136 G N 4.404 113.290 108.800 0.144 0.000 2.651 136 G HA2 0.498 4.442 3.960 -0.027 0.000 0.260 136 G HA3 0.498 4.442 3.960 -0.027 0.000 0.260 136 G C -0.095 174.747 174.900 -0.097 0.000 1.216 136 G CA -0.704 44.381 45.100 -0.026 0.000 0.913 136 G HN 0.629 nan 8.290 nan 0.000 0.535 137 I N 0.771 121.207 120.570 -0.223 0.000 2.588 137 I HA 0.234 4.388 4.170 -0.027 0.000 0.283 137 I C 0.245 176.378 176.117 0.028 0.000 1.119 137 I CA 0.400 61.610 61.300 -0.150 0.000 1.419 137 I CB 0.913 38.679 38.000 -0.389 0.000 1.394 137 I HN 0.414 nan 8.210 nan 0.000 0.562 138 D N 2.322 122.743 120.400 0.035 0.000 2.992 138 D HA 0.129 4.753 4.640 -0.027 0.000 0.349 138 D C -0.865 175.453 176.300 0.030 0.000 1.393 138 D CA -0.247 53.782 54.000 0.048 0.000 0.887 138 D CB 1.229 42.048 40.800 0.032 0.000 1.447 138 D HN 0.523 nan 8.370 nan 0.000 0.524 139 T N -0.973 113.594 114.554 0.021 0.000 2.856 139 T HA 0.228 4.562 4.350 -0.027 0.000 0.306 139 T C 1.823 176.530 174.700 0.012 0.000 1.062 139 T CA -0.253 61.856 62.100 0.015 0.000 1.083 139 T CB 0.619 69.493 68.868 0.010 0.000 0.984 139 T HN 0.146 nan 8.240 nan 0.000 0.542 140 V N 1.779 121.699 119.914 0.009 0.000 2.392 140 V HA -0.171 3.933 4.120 -0.027 0.000 0.249 140 V C 2.814 178.909 176.094 0.002 0.000 1.059 140 V CA 2.120 64.423 62.300 0.004 0.000 1.051 140 V CB -1.044 30.780 31.823 0.002 0.000 0.658 140 V HN 0.935 nan 8.190 nan 0.000 0.455 141 E N 0.302 120.504 120.200 0.004 0.000 2.051 141 E HA -0.218 4.116 4.350 -0.027 0.000 0.192 141 E C 2.145 178.750 176.600 0.008 0.000 0.991 141 E CA 1.420 57.822 56.400 0.004 0.000 0.799 141 E CB -0.286 29.417 29.700 0.005 0.000 0.748 141 E HN 0.597 nan 8.360 nan 0.000 0.449 142 N N 0.901 119.608 118.700 0.012 0.000 2.166 142 N HA -0.129 4.595 4.740 -0.027 0.000 0.186 142 N C 1.740 177.262 175.510 0.020 0.000 1.019 142 N CA 0.903 53.964 53.050 0.017 0.000 0.856 142 N CB -0.193 38.306 38.487 0.019 0.000 0.993 142 N HN 0.210 nan 8.380 nan 0.000 0.426 143 R N 0.439 120.947 120.500 0.014 0.000 2.081 143 R HA -0.007 4.317 4.340 -0.027 0.000 0.235 143 R C 2.142 178.450 176.300 0.012 0.000 1.131 143 R CA 0.946 57.053 56.100 0.013 0.000 0.960 143 R CB -0.615 29.687 30.300 0.003 0.000 0.856 143 R HN 0.059 nan 8.270 nan 0.000 0.436 144 V N 1.811 121.727 119.914 0.004 0.000 2.358 144 V HA -0.227 3.877 4.120 -0.027 0.000 0.246 144 V C 2.366 178.469 176.094 0.016 0.000 1.047 144 V CA 1.811 64.111 62.300 -0.001 0.000 1.035 144 V CB -0.459 31.357 31.823 -0.011 0.000 0.658 144 V HN 0.186 nan 8.190 nan 0.000 0.452 145 K N 0.969 121.382 120.400 0.021 0.000 2.026 145 K HA -0.223 4.081 4.320 -0.027 0.000 0.208 145 K C 2.139 178.765 176.600 0.045 0.000 1.048 145 K CA 2.049 58.354 56.287 0.031 0.000 0.929 145 K CB -0.424 32.092 32.500 0.028 0.000 0.713 145 K HN 0.541 nan 8.250 nan 0.000 0.439 146 E N -0.736 119.489 120.200 0.042 0.000 2.077 146 E HA -0.173 4.161 4.350 -0.027 0.000 0.193 146 E C 1.755 178.393 176.600 0.064 0.000 0.989 146 E CA 1.105 57.534 56.400 0.050 0.000 0.800 146 E CB -0.212 29.515 29.700 0.045 0.000 0.746 146 E HN 0.408 nan 8.360 nan 0.000 0.452 147 A N 1.362 124.220 122.820 0.063 0.000 1.902 147 A HA -0.173 4.131 4.320 -0.027 0.000 0.217 147 A C 2.087 179.752 177.584 0.135 0.000 1.181 147 A CA 1.229 53.321 52.037 0.092 0.000 0.623 147 A CB -0.327 18.710 19.000 0.063 0.000 0.818 147 A HN 0.058 nan 8.150 nan 0.000 0.443 148 K N -0.080 120.379 120.400 0.098 0.000 2.009 148 K HA -0.185 4.119 4.320 -0.027 0.000 0.210 148 K C 2.140 178.848 176.600 0.178 0.000 1.049 148 K CA 1.826 58.187 56.287 0.123 0.000 0.929 148 K CB -0.342 32.201 32.500 0.073 0.000 0.714 148 K HN 0.579 nan 8.250 nan 0.000 0.440 149 K N 0.941 121.419 120.400 0.130 0.000 2.032 149 K HA -0.110 4.194 4.320 -0.027 0.000 0.209 149 K C 2.239 178.940 176.600 0.168 0.000 1.048 149 K CA 1.243 57.606 56.287 0.126 0.000 0.927 149 K CB -0.149 32.403 32.500 0.088 0.000 0.712 149 K HN 0.040 nan 8.250 nan 0.000 0.441 150 I N 0.467 121.137 120.570 0.167 0.000 2.208 150 I HA -0.286 3.868 4.170 -0.027 0.000 0.245 150 I C 2.263 178.585 176.117 0.341 0.000 1.097 150 I CA 1.206 62.628 61.300 0.203 0.000 1.363 150 I CB -0.311 37.735 38.000 0.077 0.000 1.051 150 I HN 0.200 nan 8.210 nan 0.000 0.413 151 F N 2.266 122.310 119.950 0.156 0.000 2.102 151 F HA -0.275 4.236 4.527 -0.027 0.000 0.298 151 F C 2.586 178.455 175.800 0.115 0.000 1.105 151 F CA 2.127 60.212 58.000 0.142 0.000 1.239 151 F CB -0.332 38.730 39.000 0.105 0.000 0.991 151 F HN 0.198 nan 8.300 nan 0.000 0.474 152 E N -0.373 119.935 120.200 0.180 0.000 2.338 152 E HA -0.204 4.130 4.350 -0.027 0.000 0.197 152 E C 1.511 178.102 176.600 -0.015 0.000 1.007 152 E CA 1.389 57.817 56.400 0.047 0.000 0.849 152 E CB -0.739 29.029 29.700 0.114 0.000 0.774 152 E HN 0.590 nan 8.360 nan 0.000 0.506 153 E N 0.341 120.575 120.200 0.058 0.000 2.482 153 E HA 0.012 4.346 4.350 -0.027 0.000 0.196 153 E C 1.042 177.542 176.600 -0.168 0.000 1.047 153 E CA 0.412 56.831 56.400 0.032 0.000 0.869 153 E CB 0.242 30.087 29.700 0.241 0.000 0.836 153 E HN 0.578 nan 8.360 nan 0.000 0.520 154 G N 0.903 109.569 108.800 -0.224 0.000 2.201 154 G HA2 -0.231 3.713 3.960 -0.027 0.000 0.212 154 G HA3 -0.231 3.713 3.960 -0.027 0.000 0.212 154 G C -0.015 174.655 174.900 -0.384 0.000 0.994 154 G CA -0.559 44.328 45.100 -0.355 0.000 0.644 154 G HN 0.150 nan 8.290 nan 0.000 0.508 155 F N 1.484 121.362 119.950 -0.121 0.000 2.543 155 F HA 0.525 5.037 4.527 -0.026 0.000 0.375 155 F C 1.670 177.436 175.800 -0.057 0.000 1.075 155 F CA -0.128 57.841 58.000 -0.052 0.000 1.225 155 F CB 0.841 39.847 39.000 0.009 0.000 1.099 155 F HN -0.130 nan 8.300 nan 0.000 0.561 156 R N 1.941 122.512 120.500 0.118 0.000 2.437 156 R HA 0.261 4.585 4.340 -0.027 0.000 0.257 156 R C -0.911 175.447 176.300 0.096 0.000 0.927 156 R CA 0.132 56.285 56.100 0.088 0.000 1.078 156 R CB 0.443 30.757 30.300 0.023 0.000 1.161 156 R HN 0.322 nan 8.270 nan 0.000 0.529 157 V N 2.310 122.312 119.914 0.147 0.000 2.483 157 V HA 0.474 4.578 4.120 -0.027 0.000 0.297 157 V C -0.212 175.936 176.094 0.090 0.000 1.027 157 V CA -0.655 61.695 62.300 0.083 0.000 0.855 157 V CB 2.438 34.363 31.823 0.169 0.000 0.995 157 V HN -0.014 nan 8.190 nan 0.000 0.424 158 I N 4.543 125.138 120.570 0.041 0.000 2.410 158 I HA 0.458 4.612 4.170 -0.027 0.000 0.286 158 I C -0.115 176.057 176.117 0.093 0.000 1.009 158 I CA -0.636 60.727 61.300 0.105 0.000 1.111 158 I CB 1.862 39.998 38.000 0.227 0.000 1.262 158 I HN 0.508 nan 8.210 nan 0.000 0.443 159 K N 7.551 127.974 120.400 0.037 0.000 2.227 159 K HA 0.586 4.890 4.320 -0.027 0.000 0.280 159 K C -1.041 175.583 176.600 0.041 0.000 1.041 159 K CA -0.334 55.966 56.287 0.022 0.000 0.905 159 K CB 0.847 33.347 32.500 0.000 0.000 1.068 159 K HN 0.552 nan 8.250 nan 0.000 0.470 160 I N 4.874 125.465 120.570 0.035 0.000 2.378 160 I HA 0.256 4.410 4.170 -0.027 0.000 0.291 160 I C -0.050 176.054 176.117 -0.022 0.000 0.992 160 I CA -1.058 60.252 61.300 0.017 0.000 1.154 160 I CB 1.588 39.597 38.000 0.014 0.000 1.315 160 I HN 0.379 nan 8.210 nan 0.000 0.448 161 K N 5.946 126.316 120.400 -0.050 0.000 2.249 161 K HA 0.609 4.913 4.320 -0.027 0.000 0.280 161 K C -0.257 176.244 176.600 -0.165 0.000 1.033 161 K CA -0.218 55.991 56.287 -0.130 0.000 0.946 161 K CB 2.061 34.440 32.500 -0.201 0.000 1.005 161 K HN 0.569 nan 8.250 nan 0.000 0.469 162 V N -2.556 117.219 119.914 -0.232 0.000 3.112 162 V HA 0.857 4.961 4.120 -0.027 0.000 0.310 162 V C 0.500 176.351 176.094 -0.406 0.000 1.364 162 V CA -0.008 62.138 62.300 -0.256 0.000 1.058 162 V CB 1.433 33.102 31.823 -0.257 0.000 1.079 162 V HN 0.795 nan 8.190 nan 0.000 0.463 163 G N -0.574 107.946 108.800 -0.466 0.000 2.296 163 G HA2 -0.148 3.796 3.960 -0.027 0.000 0.188 163 G HA3 -0.148 3.796 3.960 -0.027 0.000 0.188 163 G C 0.376 175.105 174.900 -0.284 0.000 1.000 163 G CA 0.464 45.144 45.100 -0.700 0.000 0.672 163 G HN 0.867 nan 8.290 nan 0.000 0.483 164 E N -0.294 119.826 120.200 -0.132 0.000 2.364 164 E HA 0.119 4.453 4.350 -0.027 0.000 0.196 164 E C 0.375 177.006 176.600 0.052 0.000 0.990 164 E CA 0.107 56.484 56.400 -0.039 0.000 0.886 164 E CB 0.397 30.066 29.700 -0.052 0.000 0.866 164 E HN 0.243 nan 8.360 nan 0.000 0.493 165 N N 0.879 119.639 118.700 0.101 0.000 2.747 165 N HA -0.004 4.720 4.740 -0.027 0.000 0.262 165 N C 0.169 175.779 175.510 0.165 0.000 1.261 165 N CA -0.053 53.066 53.050 0.114 0.000 0.809 165 N CB 1.281 39.808 38.487 0.068 0.000 1.450 165 N HN 0.008 nan 8.380 nan 0.000 0.560 166 L N 3.942 125.278 121.223 0.188 0.000 2.021 166 L HA -0.121 4.203 4.340 -0.027 0.000 0.215 166 L C 2.164 179.109 176.870 0.125 0.000 1.074 166 L CA 2.030 56.950 54.840 0.132 0.000 0.760 166 L CB -0.303 41.735 42.059 -0.036 0.000 0.889 166 L HN 0.508 nan 8.230 nan 0.000 0.433 167 K N -0.012 120.434 120.400 0.076 0.000 1.991 167 K HA -0.223 4.081 4.320 -0.027 0.000 0.212 167 K C 2.053 178.692 176.600 0.065 0.000 1.049 167 K CA 2.322 58.642 56.287 0.054 0.000 0.932 167 K CB -0.267 32.254 32.500 0.034 0.000 0.717 167 K HN 0.587 nan 8.250 nan 0.000 0.441 168 E N 0.236 120.477 120.200 0.068 0.000 2.150 168 E HA -0.149 4.185 4.350 -0.027 0.000 0.193 168 E C 1.669 178.320 176.600 0.085 0.000 0.985 168 E CA 0.860 57.295 56.400 0.059 0.000 0.814 168 E CB 0.020 29.747 29.700 0.046 0.000 0.752 168 E HN 0.310 nan 8.360 nan 0.000 0.466 169 D N 0.860 121.345 120.400 0.142 0.000 2.117 169 D HA -0.131 4.493 4.640 -0.027 0.000 0.197 169 D C 2.017 178.485 176.300 0.280 0.000 0.987 169 D CA 0.866 54.992 54.000 0.210 0.000 0.829 169 D CB -0.129 40.841 40.800 0.283 0.000 0.961 169 D HN 0.210 nan 8.370 nan 0.000 0.460 170 I N 1.030 121.749 120.570 0.249 0.000 2.226 170 I HA -0.227 3.927 4.170 -0.027 0.000 0.245 170 I C 2.532 178.653 176.117 0.007 0.000 1.100 170 I CA 1.040 62.387 61.300 0.079 0.000 1.374 170 I CB -0.227 37.771 38.000 -0.003 0.000 1.057 170 I HN 0.018 nan 8.210 nan 0.000 0.413 171 E N 1.385 121.598 120.200 0.022 0.000 2.031 171 E HA -0.251 4.083 4.350 -0.027 0.000 0.193 171 E C 2.316 178.907 176.600 -0.016 0.000 0.994 171 E CA 1.416 57.812 56.400 -0.007 0.000 0.800 171 E CB -0.053 29.649 29.700 0.003 0.000 0.752 171 E HN 0.458 nan 8.360 nan 0.000 0.447 172 A N 0.608 123.433 122.820 0.008 0.000 1.908 172 A HA -0.161 4.143 4.320 -0.027 0.000 0.218 172 A C 2.410 179.968 177.584 -0.043 0.000 1.181 172 A CA 1.591 53.624 52.037 -0.008 0.000 0.627 172 A CB -0.713 18.294 19.000 0.011 0.000 0.818 172 A HN 0.248 nan 8.150 nan 0.000 0.445 173 V N -0.131 119.764 119.914 -0.032 0.000 2.358 173 V HA -0.251 3.853 4.120 -0.027 0.000 0.246 173 V C 2.514 178.488 176.094 -0.199 0.000 1.047 173 V CA 2.271 64.501 62.300 -0.118 0.000 1.035 173 V CB -0.627 31.157 31.823 -0.065 0.000 0.658 173 V HN 0.786 nan 8.190 nan 0.000 0.452 174 E N -0.179 119.934 120.200 -0.145 0.000 2.072 174 E HA -0.226 4.108 4.350 -0.027 0.000 0.191 174 E C 2.219 178.740 176.600 -0.131 0.000 0.985 174 E CA 1.153 57.465 56.400 -0.146 0.000 0.801 174 E CB 0.028 29.664 29.700 -0.106 0.000 0.750 174 E HN 0.530 nan 8.360 nan 0.000 0.452 175 E N 0.571 120.711 120.200 -0.100 0.000 2.106 175 E HA -0.155 4.179 4.350 -0.027 0.000 0.192 175 E C 2.215 178.755 176.600 -0.100 0.000 0.984 175 E CA 0.748 57.099 56.400 -0.082 0.000 0.806 175 E CB -0.181 29.487 29.700 -0.054 0.000 0.750 175 E HN 0.455 nan 8.360 nan 0.000 0.458 176 I N 0.998 121.493 120.570 -0.126 0.000 2.226 176 I HA -0.242 3.912 4.170 -0.027 0.000 0.245 176 I C 2.403 178.412 176.117 -0.181 0.000 1.100 176 I CA 1.025 62.245 61.300 -0.134 0.000 1.374 176 I CB -0.306 37.607 38.000 -0.146 0.000 1.057 176 I HN -0.007 nan 8.210 nan 0.000 0.413 177 A N 0.644 123.293 122.820 -0.286 0.000 1.972 177 A HA -0.211 4.093 4.320 -0.027 0.000 0.219 177 A C 2.281 179.797 177.584 -0.114 0.000 1.169 177 A CA 1.493 53.380 52.037 -0.250 0.000 0.635 177 A CB -0.397 18.412 19.000 -0.317 0.000 0.810 177 A HN 0.329 nan 8.150 nan 0.000 0.446 178 K N -0.381 119.948 120.400 -0.118 0.000 2.097 178 K HA -0.070 4.234 4.320 -0.027 0.000 0.205 178 K C 1.453 177.984 176.600 -0.114 0.000 1.050 178 K CA 1.567 57.797 56.287 -0.094 0.000 0.938 178 K CB -0.189 32.264 32.500 -0.077 0.000 0.718 178 K HN 0.538 nan 8.250 nan 0.000 0.442 179 V N -1.501 118.331 119.914 -0.137 0.000 3.444 179 V HA 0.128 4.232 4.120 -0.027 0.000 0.308 179 V C 0.567 176.430 176.094 -0.384 0.000 1.371 179 V CA 0.488 62.682 62.300 -0.177 0.000 1.141 179 V CB -0.041 31.721 31.823 -0.101 0.000 1.037 179 V HN 0.221 nan 8.190 nan 0.000 0.433 180 T N -2.425 111.866 114.554 -0.438 0.000 3.571 180 T HA 0.382 4.716 4.350 -0.027 0.000 0.292 180 T C 0.286 174.658 174.700 -0.547 0.000 0.994 180 T CA -0.496 61.069 62.100 -0.893 0.000 0.996 180 T CB -0.243 68.460 68.868 -0.275 0.000 1.185 180 T HN 0.428 nan 8.240 nan 0.000 0.482 181 R N 0.868 121.157 120.500 -0.351 0.000 2.538 181 R HA 0.402 4.726 4.340 -0.027 0.000 0.282 181 R C 1.479 177.813 176.300 0.056 0.000 1.009 181 R CA 1.463 57.518 56.100 -0.075 0.000 1.063 181 R CB 0.071 30.349 30.300 -0.038 0.000 0.945 181 R HN 0.713 nan 8.270 nan 0.000 0.414 182 G N 0.820 109.679 108.800 0.099 0.000 2.218 182 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.216 182 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.216 182 G C 0.068 175.045 174.900 0.127 0.000 0.994 182 G CA -0.129 45.059 45.100 0.147 0.000 0.637 182 G HN 0.851 nan 8.290 nan 0.000 0.505 183 A N 0.255 123.129 122.820 0.090 0.000 2.293 183 A HA 0.777 5.081 4.320 -0.027 0.000 0.302 183 A C 0.312 177.565 177.584 -0.552 0.000 1.119 183 A CA -0.066 51.920 52.037 -0.085 0.000 0.823 183 A CB 0.748 19.780 19.000 0.053 0.000 1.097 183 A HN 0.313 nan 8.150 nan 0.000 0.491 184 K N -0.084 120.036 120.400 -0.466 0.000 2.095 184 K HA 0.553 4.857 4.320 -0.027 0.000 0.252 184 K C -1.691 174.460 176.600 -0.748 0.000 0.977 184 K CA -0.152 55.823 56.287 -0.519 0.000 0.900 184 K CB 1.202 33.626 32.500 -0.126 0.000 1.060 184 K HN 0.639 nan 8.250 nan 0.000 0.449 185 Y N 0.744 120.972 120.300 -0.120 0.000 2.462 185 Y HA 0.474 5.008 4.550 -0.027 0.000 0.346 185 Y C -0.131 175.622 175.900 -0.246 0.000 0.976 185 Y CA -0.865 57.143 58.100 -0.153 0.000 1.044 185 Y CB 1.260 39.640 38.460 -0.134 0.000 1.230 185 Y HN 0.263 nan 8.280 nan 0.000 0.455 186 I N 3.285 123.818 120.570 -0.060 0.000 2.436 186 I HA 0.475 4.629 4.170 -0.027 0.000 0.289 186 I C -1.119 174.983 176.117 -0.025 0.000 1.010 186 I CA -0.981 60.236 61.300 -0.140 0.000 1.098 186 I CB 1.687 39.556 38.000 -0.219 0.000 1.266 186 I HN 0.279 nan 8.210 nan 0.000 0.434 187 V N 4.909 124.832 119.914 0.015 0.000 2.417 187 V HA 0.368 4.472 4.120 -0.027 0.000 0.291 187 V C -0.649 175.482 176.094 0.062 0.000 1.024 187 V CA -0.469 61.868 62.300 0.062 0.000 0.861 187 V CB 1.884 33.795 31.823 0.147 0.000 0.985 187 V HN 0.598 nan 8.190 nan 0.000 0.436 188 D N 3.599 123.984 120.400 -0.025 0.000 2.471 188 D HA 0.569 5.193 4.640 -0.027 0.000 0.245 188 D C 0.445 176.642 176.300 -0.172 0.000 1.116 188 D CA -0.334 53.621 54.000 -0.075 0.000 0.853 188 D CB 2.183 42.945 40.800 -0.063 0.000 1.123 188 D HN 0.552 nan 8.370 nan 0.000 0.540 189 A N 3.634 126.309 122.820 -0.241 0.000 2.275 189 A HA 0.090 4.394 4.320 -0.027 0.000 0.212 189 A C 0.777 178.137 177.584 -0.373 0.000 1.201 189 A CA -0.130 51.647 52.037 -0.434 0.000 0.843 189 A CB -0.663 17.958 19.000 -0.631 0.000 0.873 189 A HN 0.771 nan 8.150 nan 0.000 0.492 190 N N -0.498 118.054 118.700 -0.247 0.000 2.698 190 N HA -0.254 4.470 4.740 -0.027 0.000 0.258 190 N C 0.303 175.696 175.510 -0.195 0.000 0.978 190 N CA 0.931 53.865 53.050 -0.193 0.000 0.777 190 N CB -1.372 37.004 38.487 -0.184 0.000 0.907 190 N HN 0.646 nan 8.380 nan 0.000 0.543 191 M N -4.416 115.069 119.600 -0.193 0.000 2.856 191 M HA -0.264 4.200 4.480 -0.027 0.000 0.189 191 M C 1.453 177.655 176.300 -0.163 0.000 0.612 191 M CA 1.230 56.440 55.300 -0.150 0.000 0.673 191 M CB -1.962 30.576 32.600 -0.105 0.000 2.440 191 M HN 0.494 nan 8.290 nan 0.000 0.437 192 G N -0.737 107.894 108.800 -0.281 0.000 2.484 192 G HA2 0.030 3.974 3.960 -0.027 0.000 0.218 192 G HA3 0.030 3.974 3.960 -0.027 0.000 0.218 192 G C 0.169 174.995 174.900 -0.123 0.000 1.130 192 G CA 0.564 45.500 45.100 -0.274 0.000 0.784 192 G HN 0.448 nan 8.290 nan 0.000 0.543 193 Y N 0.647 120.917 120.300 -0.051 0.000 2.488 193 Y HA 0.506 5.039 4.550 -0.027 0.000 0.325 193 Y C 1.033 176.931 175.900 -0.002 0.000 1.204 193 Y CA -1.769 56.323 58.100 -0.014 0.000 1.229 193 Y CB 0.657 39.128 38.460 0.018 0.000 1.274 193 Y HN -0.021 nan 8.280 nan 0.000 0.493 194 T N -2.296 112.377 114.554 0.199 0.000 2.847 194 T HA 0.187 4.521 4.350 -0.027 0.000 0.279 194 T C 0.823 175.596 174.700 0.123 0.000 0.984 194 T CA -0.616 61.544 62.100 0.101 0.000 0.988 194 T CB 0.865 69.765 68.868 0.054 0.000 1.040 194 T HN 0.679 nan 8.240 nan 0.000 0.528 195 Q N 0.100 119.948 119.800 0.080 0.000 2.077 195 Q HA -0.168 4.156 4.340 -0.027 0.000 0.206 195 Q C 2.187 178.322 176.000 0.225 0.000 0.989 195 Q CA 1.641 57.534 55.803 0.149 0.000 0.853 195 Q CB -0.241 28.485 28.738 -0.021 0.000 0.907 195 Q HN 0.556 nan 8.270 nan 0.000 0.418 196 K N 0.902 121.374 120.400 0.119 0.000 2.057 196 K HA -0.133 4.171 4.320 -0.027 0.000 0.207 196 K C 1.770 178.426 176.600 0.094 0.000 1.049 196 K CA 1.353 57.720 56.287 0.132 0.000 0.931 196 K CB 0.017 32.547 32.500 0.052 0.000 0.714 196 K HN 0.236 nan 8.250 nan 0.000 0.440 197 E N -0.395 119.832 120.200 0.044 0.000 2.077 197 E HA -0.162 4.172 4.350 -0.027 0.000 0.193 197 E C 1.962 178.498 176.600 -0.106 0.000 0.989 197 E CA 1.056 57.411 56.400 -0.076 0.000 0.800 197 E CB -0.152 29.473 29.700 -0.127 0.000 0.746 197 E HN 0.340 nan 8.360 nan 0.000 0.452 198 A N 1.000 123.881 122.820 0.102 0.000 1.933 198 A HA -0.140 4.164 4.320 -0.027 0.000 0.218 198 A C 2.495 180.337 177.584 0.430 0.000 1.175 198 A CA 1.124 53.370 52.037 0.347 0.000 0.628 198 A CB -0.588 18.628 19.000 0.361 0.000 0.814 198 A HN 0.114 nan 8.150 nan 0.000 0.444 199 V N -0.024 120.071 119.914 0.302 0.000 2.358 199 V HA -0.209 3.895 4.120 -0.027 0.000 0.246 199 V C 2.620 178.790 176.094 0.127 0.000 1.047 199 V CA 2.350 64.790 62.300 0.233 0.000 1.035 199 V CB -0.611 31.320 31.823 0.181 0.000 0.658 199 V HN 0.713 nan 8.190 nan 0.000 0.452 200 E N 0.346 120.595 120.200 0.083 0.000 2.077 200 E HA -0.255 4.079 4.350 -0.027 0.000 0.193 200 E C 1.918 178.529 176.600 0.018 0.000 0.989 200 E CA 1.679 58.090 56.400 0.019 0.000 0.800 200 E CB -0.545 29.151 29.700 -0.007 0.000 0.746 200 E HN 0.516 nan 8.360 nan 0.000 0.452 201 F N 0.835 120.734 119.950 -0.085 0.000 2.065 201 F HA -0.224 4.288 4.527 -0.025 0.000 0.298 201 F C 2.103 177.884 175.800 -0.031 0.000 1.112 201 F CA 2.297 60.248 58.000 -0.082 0.000 1.212 201 F CB -0.874 38.082 39.000 -0.073 0.000 0.975 201 F HN 0.106 nan 8.300 nan 0.000 0.476 202 A N 0.425 123.239 122.820 -0.010 0.000 1.933 202 A HA -0.179 4.125 4.320 -0.027 0.000 0.218 202 A C 2.331 179.870 177.584 -0.075 0.000 1.175 202 A CA 1.744 53.749 52.037 -0.053 0.000 0.628 202 A CB -0.751 18.289 19.000 0.066 0.000 0.814 202 A HN 0.502 nan 8.150 nan 0.000 0.444 203 R N -0.668 119.780 120.500 -0.087 0.000 2.075 203 R HA -0.057 4.267 4.340 -0.027 0.000 0.232 203 R C 2.521 178.806 176.300 -0.026 0.000 1.126 203 R CA 1.201 57.256 56.100 -0.074 0.000 0.963 203 R CB -0.433 29.823 30.300 -0.073 0.000 0.858 203 R HN 0.514 nan 8.270 nan 0.000 0.435 204 A N 0.529 123.292 122.820 -0.094 0.000 1.877 204 A HA -0.117 4.187 4.320 -0.027 0.000 0.216 204 A C 2.327 179.835 177.584 -0.127 0.000 1.186 204 A CA 1.416 53.388 52.037 -0.108 0.000 0.620 204 A CB -0.548 18.367 19.000 -0.142 0.000 0.822 204 A HN 0.121 nan 8.150 nan 0.000 0.443 205 V N -1.435 118.343 119.914 -0.227 0.000 2.295 205 V HA -0.277 3.827 4.120 -0.027 0.000 0.246 205 V C 2.360 178.484 176.094 0.049 0.000 1.049 205 V CA 2.088 64.272 62.300 -0.193 0.000 1.024 205 V CB -1.058 30.529 31.823 -0.394 0.000 0.648 205 V HN 0.709 nan 8.190 nan 0.000 0.447 206 Y N 1.056 121.401 120.300 0.074 0.000 2.165 206 Y HA -0.265 4.270 4.550 -0.026 0.000 0.286 206 Y C 2.669 178.567 175.900 -0.003 0.000 1.155 206 Y CA 1.826 59.986 58.100 0.100 0.000 1.164 206 Y CB -0.157 38.203 38.460 -0.166 0.000 0.978 206 Y HN 0.212 nan 8.280 nan 0.000 0.513 207 Q N 0.650 120.478 119.800 0.047 0.000 2.226 207 Q HA -0.148 4.176 4.340 -0.027 0.000 0.204 207 Q C 1.553 177.487 176.000 -0.109 0.000 0.975 207 Q CA 1.540 57.317 55.803 -0.043 0.000 0.866 207 Q CB -0.279 28.461 28.738 0.003 0.000 0.915 207 Q HN 0.549 nan 8.270 nan 0.000 0.440 208 K N -0.577 119.763 120.400 -0.101 0.000 2.458 208 K HA 0.144 4.448 4.320 -0.027 0.000 0.194 208 K C 0.809 177.338 176.600 -0.118 0.000 1.024 208 K CA 0.450 56.675 56.287 -0.103 0.000 1.108 208 K CB 0.267 32.706 32.500 -0.101 0.000 0.846 208 K HN 0.295 nan 8.250 nan 0.000 0.518 209 G N 1.806 110.503 108.800 -0.172 0.000 2.162 209 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.260 209 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.260 209 G C 0.176 175.019 174.900 -0.096 0.000 0.976 209 G CA -0.035 44.962 45.100 -0.171 0.000 0.655 209 G HN 0.280 nan 8.290 nan 0.000 0.533 210 I N 0.866 121.395 120.570 -0.069 0.000 2.428 210 I HA 0.392 4.546 4.170 -0.027 0.000 0.289 210 I C 0.024 176.147 176.117 0.011 0.000 1.019 210 I CA -0.552 60.720 61.300 -0.047 0.000 1.351 210 I CB 1.233 39.147 38.000 -0.144 0.000 1.412 210 I HN 0.056 nan 8.210 nan 0.000 0.513 211 D N 6.622 127.031 120.400 0.016 0.000 2.217 211 D HA 0.496 5.120 4.640 -0.027 0.000 0.243 211 D C -0.790 175.346 176.300 -0.274 0.000 1.054 211 D CA -0.289 53.704 54.000 -0.012 0.000 0.838 211 D CB 1.165 42.039 40.800 0.123 0.000 1.162 211 D HN 0.266 nan 8.370 nan 0.000 0.472 212 I N 3.638 123.687 120.570 -0.868 0.000 2.354 212 I HA 0.319 4.473 4.170 -0.027 0.000 0.286 212 I C 1.150 177.100 176.117 -0.280 0.000 1.007 212 I CA -0.724 60.185 61.300 -0.651 0.000 1.167 212 I CB 1.864 39.259 38.000 -1.007 0.000 1.320 212 I HN 0.531 nan 8.210 nan 0.000 0.458 213 A N 6.163 128.880 122.820 -0.172 0.000 1.930 213 A HA 0.075 4.379 4.320 -0.027 0.000 0.217 213 A C 0.847 178.328 177.584 -0.172 0.000 1.175 213 A CA 1.155 53.123 52.037 -0.115 0.000 0.627 213 A CB 0.145 18.973 19.000 -0.287 0.000 0.815 213 A HN 0.456 nan 8.150 nan 0.000 0.443 214 V N -0.813 118.937 119.914 -0.273 0.000 2.612 214 V HA 0.271 4.375 4.120 -0.027 0.000 0.301 214 V C -1.499 174.583 176.094 -0.020 0.000 1.059 214 V CA -0.669 61.472 62.300 -0.265 0.000 0.886 214 V CB 1.572 33.076 31.823 -0.531 0.000 1.007 214 V HN 0.310 nan 8.190 nan 0.000 0.426 215 Y N 3.957 124.237 120.300 -0.034 0.000 2.595 215 Y HA 0.471 5.007 4.550 -0.023 0.000 0.336 215 Y C 0.315 176.230 175.900 0.024 0.000 0.996 215 Y CA -1.213 56.921 58.100 0.057 0.000 1.260 215 Y CB 0.837 39.423 38.460 0.211 0.000 1.108 215 Y HN 0.780 nan 8.280 nan 0.000 0.509 216 E N 3.838 124.069 120.200 0.052 0.000 2.289 216 E HA 0.113 4.447 4.350 -0.027 0.000 0.278 216 E C -0.249 176.253 176.600 -0.163 0.000 1.032 216 E CA -0.547 55.814 56.400 -0.066 0.000 0.854 216 E CB 0.654 30.325 29.700 -0.047 0.000 1.046 216 E HN 0.626 nan 8.360 nan 0.000 0.409 217 Q N 4.175 123.888 119.800 -0.145 0.000 2.394 217 Q HA -0.178 4.146 4.340 -0.027 0.000 0.369 217 Q C -1.944 173.925 176.000 -0.218 0.000 1.312 217 Q CA 0.489 56.203 55.803 -0.149 0.000 1.155 217 Q CB 0.020 28.699 28.738 -0.098 0.000 1.311 217 Q HN 0.436 nan 8.270 nan 0.000 0.315 218 P HA -0.083 nan 4.420 nan 0.000 0.220 218 P C 0.441 177.679 177.300 -0.104 0.000 1.152 218 P CA 1.429 64.368 63.100 -0.268 0.000 0.812 218 P CB 0.115 31.576 31.700 -0.399 0.000 0.792 219 V N -3.570 116.302 119.914 -0.070 0.000 3.204 219 V HA 0.529 4.633 4.120 -0.027 0.000 0.316 219 V C 0.374 176.442 176.094 -0.042 0.000 1.160 219 V CA -1.755 60.531 62.300 -0.022 0.000 1.044 219 V CB 1.034 32.868 31.823 0.019 0.000 1.136 219 V HN -0.211 nan 8.190 nan 0.000 0.455 220 R N 0.664 121.146 120.500 -0.030 0.000 2.697 220 R HA 0.106 4.430 4.340 -0.027 0.000 0.265 220 R C 1.867 178.148 176.300 -0.031 0.000 1.009 220 R CA 0.565 56.643 56.100 -0.036 0.000 1.099 220 R CB 0.339 30.622 30.300 -0.029 0.000 0.965 220 R HN 0.902 nan 8.270 nan 0.000 0.428 221 R N 1.564 122.043 120.500 -0.036 0.000 2.105 221 R HA -0.165 4.159 4.340 -0.027 0.000 0.239 221 R C 0.666 176.956 176.300 -0.017 0.000 1.135 221 R CA 1.360 57.444 56.100 -0.027 0.000 0.967 221 R CB -0.062 30.219 30.300 -0.033 0.000 0.861 221 R HN 0.536 nan 8.270 nan 0.000 0.442 222 E N 0.982 121.171 120.200 -0.019 0.000 2.435 222 E HA -0.066 4.268 4.350 -0.027 0.000 0.195 222 E C -0.168 176.427 176.600 -0.008 0.000 1.029 222 E CA 0.495 56.886 56.400 -0.014 0.000 0.865 222 E CB -0.136 29.553 29.700 -0.018 0.000 0.833 222 E HN 0.337 nan 8.360 nan 0.000 0.510 223 D N 1.203 121.599 120.400 -0.007 0.000 2.688 223 D HA 0.009 4.633 4.640 -0.027 0.000 0.228 223 D C 1.121 177.428 176.300 0.013 0.000 1.116 223 D CA -0.076 53.923 54.000 -0.001 0.000 1.023 223 D CB -0.236 40.562 40.800 -0.003 0.000 1.100 223 D HN -0.114 nan 8.370 nan 0.000 0.487 224 I N 1.003 121.582 120.570 0.015 0.000 2.315 224 I HA -0.156 3.998 4.170 -0.027 0.000 0.248 224 I C 2.042 178.183 176.117 0.040 0.000 1.117 224 I CA 0.843 62.159 61.300 0.027 0.000 1.404 224 I CB -0.545 37.469 38.000 0.023 0.000 1.071 224 I HN 0.330 nan 8.210 nan 0.000 0.419 225 E N 0.934 121.153 120.200 0.032 0.000 2.153 225 E HA -0.118 4.216 4.350 -0.027 0.000 0.194 225 E C 2.302 178.953 176.600 0.085 0.000 0.988 225 E CA 1.181 57.608 56.400 0.045 0.000 0.811 225 E CB -0.397 29.314 29.700 0.019 0.000 0.746 225 E HN 0.521 nan 8.360 nan 0.000 0.466 226 G N 1.004 109.844 108.800 0.067 0.000 2.402 226 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.216 226 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.216 226 G C 1.753 176.748 174.900 0.159 0.000 1.162 226 G CA 0.404 45.567 45.100 0.105 0.000 0.777 226 G HN 0.190 nan 8.290 nan 0.000 0.539 227 L N 0.111 121.393 121.223 0.099 0.000 2.042 227 L HA -0.092 4.232 4.340 -0.027 0.000 0.210 227 L C 2.827 179.769 176.870 0.121 0.000 1.076 227 L CA 1.689 56.581 54.840 0.087 0.000 0.749 227 L CB -0.303 41.789 42.059 0.055 0.000 0.893 227 L HN 0.241 nan 8.230 nan 0.000 0.432 228 K N -0.200 120.274 120.400 0.124 0.000 2.097 228 K HA -0.222 4.082 4.320 -0.027 0.000 0.205 228 K C 2.193 178.888 176.600 0.158 0.000 1.050 228 K CA 1.318 57.680 56.287 0.125 0.000 0.938 228 K CB -0.156 32.397 32.500 0.088 0.000 0.718 228 K HN 0.072 nan 8.250 nan 0.000 0.442 229 F N 1.202 121.178 119.950 0.044 0.000 2.069 229 F HA -0.226 4.285 4.527 -0.027 0.000 0.298 229 F C 1.820 177.700 175.800 0.134 0.000 1.113 229 F CA 1.467 59.501 58.000 0.056 0.000 1.214 229 F CB -0.390 38.655 39.000 0.075 0.000 0.978 229 F HN -0.207 nan 8.300 nan 0.000 0.474 230 V N 1.196 121.276 119.914 0.276 0.000 2.343 230 V HA -0.310 3.794 4.120 -0.027 0.000 0.247 230 V C 2.591 178.764 176.094 0.131 0.000 1.051 230 V CA 2.232 64.660 62.300 0.214 0.000 1.036 230 V CB -0.892 31.066 31.823 0.225 0.000 0.654 230 V HN 0.354 nan 8.190 nan 0.000 0.451 231 R N -0.790 119.782 120.500 0.121 0.000 2.105 231 R HA -0.211 4.113 4.340 -0.027 0.000 0.239 231 R C 2.243 178.564 176.300 0.034 0.000 1.135 231 R CA 1.965 58.128 56.100 0.104 0.000 0.967 231 R CB -0.364 30.007 30.300 0.119 0.000 0.861 231 R HN 0.447 nan 8.270 nan 0.000 0.442 232 F N 0.319 120.150 119.950 -0.197 0.000 2.186 232 F HA -0.167 4.344 4.527 -0.026 0.000 0.299 232 F C 2.197 177.762 175.800 -0.392 0.000 1.090 232 F CA 1.554 59.352 58.000 -0.337 0.000 1.307 232 F CB 0.032 38.721 39.000 -0.517 0.000 1.019 232 F HN 0.151 nan 8.300 nan 0.000 0.489 233 H N -2.121 116.874 119.070 -0.124 0.000 2.520 233 H HA 0.166 4.706 4.556 -0.027 0.000 0.279 233 H C 1.177 176.392 175.328 -0.187 0.000 0.990 233 H CA 0.647 56.581 56.048 -0.190 0.000 1.288 233 H CB -0.397 29.221 29.762 -0.239 0.000 1.446 233 H HN 0.024 nan 8.280 nan 0.000 0.538 234 S N 3.336 119.040 115.700 0.006 0.000 2.531 234 S HA 0.047 4.501 4.470 -0.027 0.000 0.279 234 S C -1.188 173.278 174.600 -0.223 0.000 1.305 234 S CA -1.201 56.977 58.200 -0.037 0.000 1.058 234 S CB 1.059 64.388 63.200 0.215 0.000 0.899 234 S HN 0.154 nan 8.310 nan 0.000 0.493 235 P HA 0.137 nan 4.420 nan 0.000 0.241 235 P C -0.459 176.578 177.300 -0.440 0.000 1.191 235 P CA 0.285 62.992 63.100 -0.654 0.000 0.771 235 P CB 0.013 30.999 31.700 -1.190 0.000 0.929 236 F N 0.925 120.898 119.950 0.038 0.000 2.470 236 F HA 0.516 5.026 4.527 -0.028 0.000 0.329 236 F C -2.158 173.737 175.800 0.158 0.000 1.072 236 F CA -3.664 54.397 58.000 0.102 0.000 0.989 236 F CB -0.411 38.643 39.000 0.091 0.000 1.193 236 F HN -0.344 nan 8.300 nan 0.000 0.481 237 P HA 0.118 nan 4.420 nan 0.000 0.268 237 P C -0.829 176.663 177.300 0.320 0.000 1.204 237 P CA 0.023 63.324 63.100 0.335 0.000 0.768 237 P CB 0.586 32.538 31.700 0.420 0.000 0.842 238 V N 3.192 123.276 119.914 0.283 0.000 2.427 238 V HA 0.655 4.759 4.120 -0.027 0.000 0.286 238 V C 0.395 176.600 176.094 0.185 0.000 1.034 238 V CA -0.493 61.932 62.300 0.209 0.000 0.893 238 V CB 1.255 33.171 31.823 0.154 0.000 0.982 238 V HN 0.631 nan 8.190 nan 0.000 0.452 239 A N 3.675 126.558 122.820 0.106 0.000 2.356 239 A HA 0.950 5.254 4.320 -0.027 0.000 0.323 239 A C -0.133 177.487 177.584 0.060 0.000 1.119 239 A CA -0.461 51.652 52.037 0.127 0.000 0.790 239 A CB 1.573 20.628 19.000 0.092 0.000 1.273 239 A HN 1.249 nan 8.150 nan 0.000 0.452 240 A N 0.658 123.528 122.820 0.084 0.000 2.292 240 A HA 0.621 4.925 4.320 -0.027 0.000 0.319 240 A C 0.067 177.677 177.584 0.045 0.000 1.206 240 A CA -0.066 51.999 52.037 0.047 0.000 0.835 240 A CB 0.814 19.848 19.000 0.056 0.000 1.164 240 A HN 0.890 nan 8.150 nan 0.000 0.505 241 D N 0.967 121.375 120.400 0.014 0.000 3.074 241 D HA 0.017 4.641 4.640 -0.027 0.000 0.227 241 D C 1.222 177.523 176.300 0.002 0.000 1.553 241 D CA 0.519 54.525 54.000 0.010 0.000 1.347 241 D CB -0.212 40.583 40.800 -0.009 0.000 1.021 241 D HN 0.426 nan 8.370 nan 0.000 0.260 242 E N 0.175 120.366 120.200 -0.015 0.000 2.209 242 E HA -0.042 4.292 4.350 -0.027 0.000 0.196 242 E C 1.866 178.461 176.600 -0.009 0.000 0.993 242 E CA 1.134 57.523 56.400 -0.018 0.000 0.819 242 E CB -0.081 29.597 29.700 -0.036 0.000 0.745 242 E HN 0.065 nan 8.360 nan 0.000 0.477 243 S N -0.491 115.207 115.700 -0.003 0.000 2.562 243 S HA 0.182 4.636 4.470 -0.027 0.000 0.221 243 S C 0.523 175.136 174.600 0.022 0.000 0.975 243 S CA 0.410 58.614 58.200 0.007 0.000 0.918 243 S CB 0.438 63.644 63.200 0.009 0.000 0.772 243 S HN 0.268 nan 8.310 nan 0.000 0.531 244 A N 1.090 123.926 122.820 0.026 0.000 2.536 244 A HA 0.589 4.893 4.320 -0.027 0.000 0.329 244 A C 0.684 178.287 177.584 0.033 0.000 1.321 244 A CA -0.676 51.383 52.037 0.037 0.000 0.804 244 A CB 0.535 19.564 19.000 0.049 0.000 1.126 244 A HN 0.296 nan 8.150 nan 0.000 0.480 245 R N 0.368 120.889 120.500 0.035 0.000 2.194 245 R HA 0.145 4.469 4.340 -0.027 0.000 0.194 245 R C 0.874 177.201 176.300 0.044 0.000 0.985 245 R CA 1.251 57.372 56.100 0.034 0.000 1.104 245 R CB 0.334 30.656 30.300 0.036 0.000 1.092 245 R HN 0.697 nan 8.270 nan 0.000 0.555 246 T N -1.248 113.343 114.554 0.062 0.000 2.940 246 T HA 0.208 4.542 4.350 -0.027 0.000 0.288 246 T C 0.858 175.569 174.700 0.018 0.000 1.045 246 T CA -0.966 61.176 62.100 0.070 0.000 1.018 246 T CB 2.180 71.149 68.868 0.168 0.000 1.151 246 T HN 0.124 nan 8.240 nan 0.000 0.529 247 K N -0.083 120.261 120.400 -0.092 0.000 2.211 247 K HA -0.050 4.254 4.320 -0.027 0.000 0.203 247 K C 1.294 177.753 176.600 -0.235 0.000 1.050 247 K CA 1.224 57.390 56.287 -0.202 0.000 0.945 247 K CB -0.536 31.765 32.500 -0.330 0.000 0.732 247 K HN 0.502 nan 8.250 nan 0.000 0.451 248 F N 2.837 122.790 119.950 0.006 0.000 2.206 248 F HA -0.071 4.447 4.527 -0.015 0.000 0.298 248 F C 2.009 177.809 175.800 -0.001 0.000 1.090 248 F CA 1.092 59.089 58.000 -0.004 0.000 1.323 248 F CB -0.401 38.585 39.000 -0.024 0.000 1.028 248 F HN 0.009 nan 8.300 nan 0.000 0.492 249 D N 0.279 120.777 120.400 0.165 0.000 2.104 249 D HA -0.147 4.477 4.640 -0.027 0.000 0.194 249 D C 2.539 178.879 176.300 0.067 0.000 0.994 249 D CA 1.431 55.488 54.000 0.096 0.000 0.830 249 D CB -0.614 40.227 40.800 0.069 0.000 0.959 249 D HN 0.105 nan 8.370 nan 0.000 0.452 250 V N 1.031 120.974 119.914 0.047 0.000 2.358 250 V HA -0.237 3.867 4.120 -0.027 0.000 0.246 250 V C 2.360 178.472 176.094 0.031 0.000 1.047 250 V CA 1.284 63.605 62.300 0.035 0.000 1.035 250 V CB -0.392 31.445 31.823 0.023 0.000 0.658 250 V HN 0.124 nan 8.190 nan 0.000 0.452 251 M N 0.294 119.909 119.600 0.025 0.000 2.159 251 M HA -0.154 4.310 4.480 -0.027 0.000 0.263 251 M C 2.182 178.512 176.300 0.048 0.000 1.063 251 M CA 1.812 57.130 55.300 0.030 0.000 1.110 251 M CB -0.717 31.904 32.600 0.035 0.000 1.374 251 M HN 0.214 nan 8.290 nan 0.000 0.411 252 R N -0.354 120.185 120.500 0.064 0.000 2.075 252 R HA -0.110 4.214 4.340 -0.027 0.000 0.232 252 R C 2.066 178.392 176.300 0.043 0.000 1.126 252 R CA 1.596 57.729 56.100 0.055 0.000 0.963 252 R CB -0.465 29.870 30.300 0.058 0.000 0.858 252 R HN 0.466 nan 8.270 nan 0.000 0.435 253 L N 0.288 121.538 121.223 0.044 0.000 2.042 253 L HA -0.182 4.142 4.340 -0.027 0.000 0.210 253 L C 2.466 179.361 176.870 0.041 0.000 1.076 253 L CA 1.046 55.913 54.840 0.043 0.000 0.749 253 L CB -0.389 41.698 42.059 0.048 0.000 0.893 253 L HN 0.088 nan 8.230 nan 0.000 0.432 254 V N -0.159 119.776 119.914 0.036 0.000 2.307 254 V HA -0.283 3.821 4.120 -0.027 0.000 0.245 254 V C 2.477 178.589 176.094 0.029 0.000 1.045 254 V CA 1.752 64.069 62.300 0.030 0.000 1.024 254 V CB -0.473 31.363 31.823 0.021 0.000 0.651 254 V HN 0.400 nan 8.190 nan 0.000 0.449 255 K N -0.149 120.269 120.400 0.030 0.000 2.103 255 K HA -0.187 4.117 4.320 -0.027 0.000 0.207 255 K C 1.851 178.466 176.600 0.026 0.000 1.048 255 K CA 1.628 57.931 56.287 0.027 0.000 0.930 255 K CB -0.141 32.377 32.500 0.029 0.000 0.716 255 K HN 0.553 nan 8.250 nan 0.000 0.444 256 E N 0.570 120.788 120.200 0.029 0.000 2.479 256 E HA -0.032 4.302 4.350 -0.027 0.000 0.193 256 E C -0.772 175.849 176.600 0.035 0.000 1.049 256 E CA -0.015 56.402 56.400 0.028 0.000 0.870 256 E CB 0.303 30.020 29.700 0.028 0.000 0.944 256 E HN 0.227 nan 8.360 nan 0.000 0.492 257 E N -0.666 119.558 120.200 0.039 0.000 2.269 257 E HA -0.283 4.051 4.350 -0.027 0.000 0.223 257 E C 0.643 177.281 176.600 0.064 0.000 1.244 257 E CA 0.136 56.566 56.400 0.050 0.000 0.713 257 E CB -1.059 28.673 29.700 0.053 0.000 1.178 257 E HN 0.385 nan 8.360 nan 0.000 0.370 258 A N 0.017 122.874 122.820 0.061 0.000 1.935 258 A HA 0.222 4.526 4.320 -0.027 0.000 0.214 258 A C 1.121 178.756 177.584 0.084 0.000 1.178 258 A CA 1.268 53.347 52.037 0.070 0.000 0.640 258 A CB 0.451 19.486 19.000 0.059 0.000 0.825 258 A HN 0.502 nan 8.150 nan 0.000 0.447 259 V N -4.714 115.250 119.914 0.083 0.000 3.160 259 V HA 0.521 4.625 4.120 -0.027 0.000 0.310 259 V C -0.354 175.806 176.094 0.110 0.000 1.181 259 V CA -0.520 61.843 62.300 0.105 0.000 1.047 259 V CB 1.592 33.481 31.823 0.110 0.000 1.068 259 V HN 0.166 nan 8.190 nan 0.000 0.441 260 D N -0.870 119.627 120.400 0.161 0.000 2.324 260 D HA 0.173 4.797 4.640 -0.027 0.000 0.212 260 D C -0.493 175.888 176.300 0.135 0.000 0.984 260 D CA 1.510 55.604 54.000 0.157 0.000 0.885 260 D CB 0.617 41.570 40.800 0.256 0.000 0.996 260 D HN 0.589 nan 8.370 nan 0.000 0.505 261 Y N -0.293 120.063 120.300 0.093 0.000 2.605 261 Y HA 0.431 4.964 4.550 -0.028 0.000 0.343 261 Y C -0.387 175.566 175.900 0.089 0.000 1.036 261 Y CA -0.903 57.259 58.100 0.104 0.000 1.065 261 Y CB 2.362 40.899 38.460 0.129 0.000 1.288 261 Y HN -0.419 nan 8.280 nan 0.000 0.481 262 V N 2.313 122.405 119.914 0.297 0.000 2.638 262 V HA 0.300 4.404 4.120 -0.027 0.000 0.306 262 V C -1.059 175.180 176.094 0.241 0.000 1.052 262 V CA -1.074 61.350 62.300 0.206 0.000 0.885 262 V CB 1.848 33.757 31.823 0.143 0.000 0.999 262 V HN 0.698 nan 8.190 nan 0.000 0.424 263 N N 5.191 123.989 118.700 0.164 0.000 2.462 263 N HA 0.397 5.121 4.740 -0.027 0.000 0.242 263 N C -0.680 174.879 175.510 0.082 0.000 1.010 263 N CA -0.193 52.931 53.050 0.123 0.000 0.939 263 N CB 0.539 39.062 38.487 0.060 0.000 1.127 263 N HN 0.618 nan 8.380 nan 0.000 0.509 264 I N 2.810 123.438 120.570 0.096 0.000 2.428 264 I HA 0.192 4.346 4.170 -0.027 0.000 0.289 264 I C 0.414 176.488 176.117 -0.071 0.000 1.019 264 I CA -0.219 61.109 61.300 0.047 0.000 1.351 264 I CB 0.757 38.853 38.000 0.160 0.000 1.412 264 I HN 0.248 nan 8.210 nan 0.000 0.513 265 K N 6.236 126.589 120.400 -0.077 0.000 2.471 265 K HA 0.389 4.693 4.320 -0.027 0.000 0.252 265 K C 0.409 176.930 176.600 -0.131 0.000 0.938 265 K CA -0.688 55.534 56.287 -0.109 0.000 0.796 265 K CB 2.436 34.898 32.500 -0.062 0.000 1.161 265 K HN 0.527 nan 8.250 nan 0.000 0.425 266 L N 1.870 122.981 121.223 -0.186 0.000 2.191 266 L HA -0.156 4.168 4.340 -0.027 0.000 0.212 266 L C 1.782 178.590 176.870 -0.103 0.000 1.103 266 L CA 1.002 55.728 54.840 -0.191 0.000 0.769 266 L CB -0.245 41.684 42.059 -0.216 0.000 0.908 266 L HN 0.699 nan 8.230 nan 0.000 0.438 267 M N -0.407 119.148 119.600 -0.075 0.000 2.460 267 M HA -0.128 4.336 4.480 -0.027 0.000 0.263 267 M C 1.864 178.157 176.300 -0.012 0.000 1.071 267 M CA 1.516 56.797 55.300 -0.032 0.000 1.096 267 M CB -0.727 31.862 32.600 -0.019 0.000 1.408 267 M HN 0.228 nan 8.290 nan 0.000 0.463 268 K N -1.130 119.257 120.400 -0.022 0.000 2.214 268 K HA 0.127 4.431 4.320 -0.027 0.000 0.201 268 K C 1.830 178.434 176.600 0.007 0.000 1.049 268 K CA 0.849 57.136 56.287 -0.001 0.000 0.978 268 K CB 0.352 32.851 32.500 -0.002 0.000 0.842 268 K HN 0.148 nan 8.250 nan 0.000 0.474 269 S N -0.081 115.607 115.700 -0.021 0.000 2.506 269 S HA 0.227 4.681 4.470 -0.027 0.000 0.219 269 S C 0.633 175.210 174.600 -0.038 0.000 1.031 269 S CA 0.116 58.306 58.200 -0.017 0.000 0.911 269 S CB 0.958 64.140 63.200 -0.031 0.000 0.812 269 S HN 0.519 nan 8.310 nan 0.000 0.497 270 G N 2.149 110.905 108.800 -0.073 0.000 2.828 270 G HA2 -0.177 3.767 3.960 -0.027 0.000 0.463 270 G HA3 -0.177 3.767 3.960 -0.027 0.000 0.463 270 G C 0.273 175.078 174.900 -0.158 0.000 1.394 270 G CA -0.305 44.732 45.100 -0.105 0.000 0.862 270 G HN 0.116 nan 8.290 nan 0.000 0.540 271 I N 1.311 121.754 120.570 -0.211 0.000 2.286 271 I HA -0.142 4.012 4.170 -0.027 0.000 0.245 271 I C 3.156 179.250 176.117 -0.038 0.000 1.104 271 I CA 2.576 63.792 61.300 -0.140 0.000 1.397 271 I CB -1.740 36.175 38.000 -0.142 0.000 1.072 271 I HN 0.846 nan 8.210 nan 0.000 0.417 272 S N 1.412 117.000 115.700 -0.186 0.000 2.354 272 S HA -0.239 4.215 4.470 -0.027 0.000 0.219 272 S C 1.660 176.313 174.600 0.088 0.000 1.035 272 S CA 1.734 59.977 58.200 0.071 0.000 1.037 272 S CB -0.927 62.313 63.200 0.067 0.000 0.956 272 S HN 0.341 nan 8.310 nan 0.000 0.428 273 D N 2.453 122.865 120.400 0.021 0.000 2.178 273 D HA 0.142 4.766 4.640 -0.027 0.000 0.201 273 D C 2.208 178.526 176.300 0.031 0.000 0.980 273 D CA 1.232 55.236 54.000 0.007 0.000 0.842 273 D CB -0.507 40.290 40.800 -0.006 0.000 0.948 273 D HN 0.559 nan 8.370 nan 0.000 0.472 274 A N 0.253 123.084 122.820 0.018 0.000 1.902 274 A HA -0.132 4.172 4.320 -0.027 0.000 0.217 274 A C 2.156 179.903 177.584 0.272 0.000 1.181 274 A CA 0.944 53.002 52.037 0.035 0.000 0.623 274 A CB -0.755 18.062 19.000 -0.305 0.000 0.818 274 A HN 0.212 nan 8.150 nan 0.000 0.443 275 L N -0.846 120.579 121.223 0.336 0.000 2.083 275 L HA -0.186 4.138 4.340 -0.027 0.000 0.209 275 L C 3.087 180.067 176.870 0.182 0.000 1.083 275 L CA 1.015 56.062 54.840 0.345 0.000 0.752 275 L CB -0.507 41.748 42.059 0.327 0.000 0.899 275 L HN 0.442 nan 8.230 nan 0.000 0.433 276 A N 0.235 123.127 122.820 0.120 0.000 1.902 276 A HA -0.169 4.135 4.320 -0.027 0.000 0.217 276 A C 2.212 179.813 177.584 0.029 0.000 1.181 276 A CA 1.435 53.498 52.037 0.042 0.000 0.623 276 A CB -0.629 18.357 19.000 -0.023 0.000 0.818 276 A HN 0.356 nan 8.150 nan 0.000 0.443 277 I N -0.456 120.146 120.570 0.053 0.000 2.286 277 I HA -0.208 3.946 4.170 -0.027 0.000 0.248 277 I C 2.311 178.465 176.117 0.062 0.000 1.115 277 I CA 0.985 62.317 61.300 0.053 0.000 1.392 277 I CB -0.287 37.759 38.000 0.077 0.000 1.065 277 I HN 0.151 nan 8.210 nan 0.000 0.418 278 V N 0.595 120.566 119.914 0.096 0.000 2.295 278 V HA -0.241 3.863 4.120 -0.027 0.000 0.246 278 V C 2.497 178.583 176.094 -0.013 0.000 1.049 278 V CA 1.730 64.045 62.300 0.026 0.000 1.024 278 V CB -0.583 31.256 31.823 0.026 0.000 0.648 278 V HN 0.394 nan 8.190 nan 0.000 0.447 279 E N -0.135 120.070 120.200 0.008 0.000 2.106 279 E HA -0.123 4.211 4.350 -0.027 0.000 0.192 279 E C 2.142 178.734 176.600 -0.013 0.000 0.984 279 E CA 1.189 57.584 56.400 -0.007 0.000 0.806 279 E CB -0.254 29.449 29.700 0.005 0.000 0.750 279 E HN 0.581 nan 8.360 nan 0.000 0.458 280 I N 0.995 121.559 120.570 -0.009 0.000 2.202 280 I HA -0.243 3.911 4.170 -0.027 0.000 0.242 280 I C 2.459 178.568 176.117 -0.015 0.000 1.091 280 I CA 1.057 62.350 61.300 -0.013 0.000 1.368 280 I CB -0.321 37.670 38.000 -0.014 0.000 1.058 280 I HN -0.004 nan 8.210 nan 0.000 0.410 281 A N 0.612 123.423 122.820 -0.016 0.000 1.877 281 A HA -0.216 4.088 4.320 -0.027 0.000 0.216 281 A C 2.109 179.664 177.584 -0.048 0.000 1.186 281 A CA 1.639 53.659 52.037 -0.029 0.000 0.620 281 A CB -0.612 18.369 19.000 -0.031 0.000 0.822 281 A HN 0.477 nan 8.150 nan 0.000 0.443 282 E N 0.075 120.242 120.200 -0.054 0.000 2.478 282 E HA 0.000 4.334 4.350 -0.027 0.000 0.198 282 E C 1.084 177.660 176.600 -0.041 0.000 1.046 282 E CA 0.723 57.087 56.400 -0.059 0.000 0.870 282 E CB -0.010 29.649 29.700 -0.068 0.000 0.818 282 E HN 0.503 nan 8.360 nan 0.000 0.527 283 S N -0.134 115.547 115.700 -0.030 0.000 2.539 283 S HA 0.025 4.479 4.470 -0.027 0.000 0.221 283 S C 1.152 175.741 174.600 -0.017 0.000 0.987 283 S CA 0.065 58.252 58.200 -0.021 0.000 0.929 283 S CB 0.616 63.807 63.200 -0.015 0.000 0.832 283 S HN 0.219 nan 8.310 nan 0.000 0.492 284 S N -0.389 115.299 115.700 -0.021 0.000 2.960 284 S HA 0.473 4.927 4.470 -0.027 0.000 0.256 284 S C 1.033 175.621 174.600 -0.020 0.000 1.017 284 S CA 0.197 58.388 58.200 -0.015 0.000 1.144 284 S CB 0.318 63.514 63.200 -0.007 0.000 1.109 284 S HN 0.605 nan 8.310 nan 0.000 0.638 285 G N 1.220 110.000 108.800 -0.033 0.000 2.160 285 G HA2 -0.227 3.717 3.960 -0.027 0.000 0.251 285 G HA3 -0.227 3.717 3.960 -0.027 0.000 0.251 285 G C -0.279 174.584 174.900 -0.061 0.000 1.008 285 G CA 0.323 45.398 45.100 -0.042 0.000 0.724 285 G HN 0.626 nan 8.290 nan 0.000 0.514 286 L N 0.418 121.600 121.223 -0.070 0.000 2.312 286 L HA 0.679 5.003 4.340 -0.027 0.000 0.281 286 L C 0.428 177.190 176.870 -0.180 0.000 1.070 286 L CA -0.800 53.984 54.840 -0.093 0.000 0.805 286 L CB 0.980 43.013 42.059 -0.043 0.000 1.174 286 L HN 0.010 nan 8.230 nan 0.000 0.434 287 K N 4.482 124.666 120.400 -0.360 0.000 2.087 287 K HA 0.636 4.940 4.320 -0.027 0.000 0.255 287 K C -0.993 175.363 176.600 -0.407 0.000 0.988 287 K CA -0.491 55.441 56.287 -0.591 0.000 0.915 287 K CB 1.489 33.181 32.500 -1.346 0.000 1.043 287 K HN 0.530 nan 8.250 nan 0.000 0.457 288 L N 1.829 122.979 121.223 -0.121 0.000 2.371 288 L HA 0.589 4.913 4.340 -0.027 0.000 0.262 288 L C -0.222 177.001 176.870 0.590 0.000 1.006 288 L CA -0.981 54.027 54.840 0.280 0.000 0.818 288 L CB 1.947 44.125 42.059 0.199 0.000 1.354 288 L HN 0.617 nan 8.230 nan 0.000 0.415 289 M N 1.607 121.571 119.600 0.608 0.000 2.593 289 M HA 0.675 5.139 4.480 -0.027 0.000 0.290 289 M C -1.731 174.596 176.300 0.045 0.000 1.244 289 M CA -0.638 54.883 55.300 0.367 0.000 0.857 289 M CB 3.016 35.785 32.600 0.282 0.000 1.738 289 M HN 0.548 nan 8.290 nan 0.000 0.461 290 I N 1.754 122.101 120.570 -0.372 0.000 2.436 290 I HA 0.804 4.958 4.170 -0.027 0.000 0.289 290 I C -0.425 175.550 176.117 -0.236 0.000 1.010 290 I CA -0.216 60.752 61.300 -0.553 0.000 1.098 290 I CB 1.762 39.036 38.000 -1.210 0.000 1.266 290 I HN 0.989 nan 8.210 nan 0.000 0.434 291 G N 5.381 114.090 108.800 -0.152 0.000 2.971 291 G HA2 0.739 4.683 3.960 -0.027 0.000 0.235 291 G HA3 0.739 4.683 3.960 -0.027 0.000 0.235 291 G C -0.982 173.867 174.900 -0.086 0.000 1.351 291 G CA -0.242 44.808 45.100 -0.082 0.000 1.039 291 G HN 0.914 nan 8.290 nan 0.000 0.563 292 C N -2.990 116.280 119.300 -0.051 0.000 3.314 292 C HA 0.792 5.236 4.460 -0.027 0.000 0.344 292 C C 0.472 175.453 174.990 -0.015 0.000 1.461 292 C CA -0.755 58.234 59.018 -0.049 0.000 1.249 292 C CB 0.840 28.549 27.740 -0.053 0.000 1.632 292 C HN 0.611 nan 8.230 nan 0.000 0.452 293 M N 1.074 120.671 119.600 -0.006 0.000 2.586 293 M HA 0.389 4.853 4.480 -0.027 0.000 0.150 293 M C 1.424 177.757 176.300 0.055 0.000 1.550 293 M CA 1.352 56.673 55.300 0.035 0.000 1.553 293 M CB -0.986 31.637 32.600 0.039 0.000 0.785 293 M HN 1.093 nan 8.290 nan 0.000 0.609 294 G N 0.735 109.568 108.800 0.054 0.000 4.144 294 G HA2 0.355 4.299 3.960 -0.027 0.000 0.297 294 G HA3 0.355 4.299 3.960 -0.027 0.000 0.297 294 G C -0.561 174.303 174.900 -0.059 0.000 1.090 294 G CA -0.203 44.928 45.100 0.050 0.000 0.870 294 G HN 0.335 nan 8.290 nan 0.000 0.532 295 E N 1.230 121.385 120.200 -0.075 0.000 2.442 295 E HA 0.313 4.647 4.350 -0.027 0.000 0.262 295 E C 1.097 177.559 176.600 -0.230 0.000 1.004 295 E CA 0.180 56.496 56.400 -0.140 0.000 0.928 295 E CB 0.900 30.521 29.700 -0.133 0.000 0.937 295 E HN 0.402 nan 8.360 nan 0.000 0.446 296 S N 0.932 116.399 115.700 -0.388 0.000 2.646 296 S HA 0.128 4.582 4.470 -0.027 0.000 0.273 296 S C 1.323 175.753 174.600 -0.283 0.000 1.168 296 S CA -0.116 57.750 58.200 -0.556 0.000 1.013 296 S CB 1.009 63.480 63.200 -1.215 0.000 1.098 296 S HN 0.552 nan 8.310 nan 0.000 0.544 297 S N 0.126 115.697 115.700 -0.215 0.000 2.382 297 S HA -0.142 4.312 4.470 -0.027 0.000 0.228 297 S C 1.809 176.242 174.600 -0.278 0.000 1.027 297 S CA 1.140 59.226 58.200 -0.190 0.000 0.991 297 S CB -1.024 62.051 63.200 -0.208 0.000 0.823 297 S HN 0.669 nan 8.310 nan 0.000 0.469 298 L N 1.432 122.489 121.223 -0.277 0.000 2.141 298 L HA 0.146 4.470 4.340 -0.027 0.000 0.209 298 L C 2.476 179.236 176.870 -0.183 0.000 1.094 298 L CA 1.361 56.070 54.840 -0.218 0.000 0.763 298 L CB -0.871 41.089 42.059 -0.164 0.000 0.908 298 L HN 0.472 nan 8.230 nan 0.000 0.437 299 G N -0.232 108.451 108.800 -0.195 0.000 2.394 299 G HA2 -0.252 3.692 3.960 -0.027 0.000 0.215 299 G HA3 -0.252 3.692 3.960 -0.027 0.000 0.215 299 G C 1.438 176.194 174.900 -0.239 0.000 1.165 299 G CA 0.684 45.666 45.100 -0.198 0.000 0.784 299 G HN 0.322 nan 8.290 nan 0.000 0.535 300 I N 1.517 121.949 120.570 -0.230 0.000 2.454 300 I HA -0.107 4.047 4.170 -0.027 0.000 0.254 300 I C 2.272 178.231 176.117 -0.263 0.000 1.156 300 I CA 0.931 62.071 61.300 -0.267 0.000 1.433 300 I CB -0.300 37.449 38.000 -0.419 0.000 1.082 300 I HN 0.231 nan 8.210 nan 0.000 0.432 301 N N 0.268 118.894 118.700 -0.124 0.000 2.192 301 N HA -0.273 4.451 4.740 -0.027 0.000 0.188 301 N C 1.807 177.192 175.510 -0.208 0.000 1.013 301 N CA 1.673 54.736 53.050 0.021 0.000 0.863 301 N CB -0.063 38.505 38.487 0.135 0.000 0.990 301 N HN 0.495 nan 8.380 nan 0.000 0.430 302 Q N -0.788 118.674 119.800 -0.564 0.000 2.084 302 Q HA -0.045 4.279 4.340 -0.027 0.000 0.202 302 Q C 1.946 177.773 176.000 -0.287 0.000 0.978 302 Q CA 1.683 56.879 55.803 -1.012 0.000 0.844 302 Q CB -0.057 28.099 28.738 -0.970 0.000 0.898 302 Q HN 0.330 nan 8.270 nan 0.000 0.426 303 S N -0.011 115.560 115.700 -0.214 0.000 2.414 303 S HA -0.051 4.403 4.470 -0.027 0.000 0.227 303 S C 2.086 176.661 174.600 -0.042 0.000 1.022 303 S CA 0.533 58.683 58.200 -0.083 0.000 0.958 303 S CB 0.050 63.156 63.200 -0.157 0.000 0.797 303 S HN 0.119 nan 8.310 nan 0.000 0.493 304 V N 1.769 121.552 119.914 -0.217 0.000 2.295 304 V HA -0.186 3.918 4.120 -0.027 0.000 0.246 304 V C 2.257 178.227 176.094 -0.205 0.000 1.049 304 V CA 1.624 63.707 62.300 -0.361 0.000 1.024 304 V CB -0.674 30.626 31.823 -0.871 0.000 0.648 304 V HN 0.556 nan 8.190 nan 0.000 0.447 305 H N -1.616 117.439 119.070 -0.024 0.000 2.387 305 H HA -0.160 4.380 4.556 -0.027 0.000 0.299 305 H C 2.190 177.600 175.328 0.137 0.000 1.090 305 H CA 2.137 58.237 56.048 0.086 0.000 1.332 305 H CB -0.187 29.731 29.762 0.261 0.000 1.386 305 H HN 0.478 nan 8.280 nan 0.000 0.516 306 F N 1.194 121.269 119.950 0.207 0.000 2.102 306 F HA -0.159 4.352 4.527 -0.025 0.000 0.298 306 F C 2.648 178.591 175.800 0.238 0.000 1.105 306 F CA 1.354 59.484 58.000 0.217 0.000 1.239 306 F CB -0.283 38.839 39.000 0.203 0.000 0.991 306 F HN 0.086 nan 8.300 nan 0.000 0.474 307 A N 0.385 123.434 122.820 0.382 0.000 1.902 307 A HA -0.122 4.182 4.320 -0.027 0.000 0.217 307 A C 2.264 179.950 177.584 0.169 0.000 1.181 307 A CA 1.735 54.034 52.037 0.437 0.000 0.623 307 A CB -1.146 18.073 19.000 0.365 0.000 0.818 307 A HN 0.484 nan 8.150 nan 0.000 0.443 308 L N -0.808 120.414 121.223 -0.002 0.000 2.017 308 L HA -0.108 4.216 4.340 -0.027 0.000 0.208 308 L C 2.876 179.694 176.870 -0.087 0.000 1.073 308 L CA 1.178 55.967 54.840 -0.086 0.000 0.745 308 L CB -0.831 41.110 42.059 -0.196 0.000 0.894 308 L HN 0.488 nan 8.230 nan 0.000 0.432 309 G N -0.432 108.308 108.800 -0.100 0.000 2.433 309 G HA2 -0.283 3.661 3.960 -0.027 0.000 0.216 309 G HA3 -0.283 3.661 3.960 -0.027 0.000 0.216 309 G C 1.702 176.521 174.900 -0.135 0.000 1.186 309 G CA 1.375 46.407 45.100 -0.113 0.000 0.779 309 G HN 0.448 nan 8.290 nan 0.000 0.543 310 T N -2.051 112.367 114.554 -0.227 0.000 2.942 310 T HA 0.272 4.606 4.350 -0.027 0.000 0.265 310 T C 2.115 176.713 174.700 -0.170 0.000 1.062 310 T CA 1.163 63.108 62.100 -0.259 0.000 1.139 310 T CB -0.473 68.115 68.868 -0.466 0.000 0.883 310 T HN 1.408 nan 8.240 nan 0.000 0.468 311 G N 1.350 110.100 108.800 -0.084 0.000 2.258 311 G HA2 -0.177 3.767 3.960 -0.027 0.000 0.274 311 G HA3 -0.177 3.767 3.960 -0.027 0.000 0.274 311 G C 0.871 175.704 174.900 -0.112 0.000 1.021 311 G CA 0.318 45.404 45.100 -0.023 0.000 0.798 311 G HN 1.206 nan 8.290 nan 0.000 0.507 312 A N -1.218 121.404 122.820 -0.330 0.000 2.238 312 A HA 0.618 4.922 4.320 -0.027 0.000 0.208 312 A C 0.562 177.736 177.584 -0.682 0.000 1.177 312 A CA 0.368 52.063 52.037 -0.569 0.000 0.804 312 A CB 0.005 18.561 19.000 -0.740 0.000 0.823 312 A HN 0.522 nan 8.150 nan 0.000 0.482 313 F N -0.649 119.310 119.950 0.014 0.000 2.443 313 F HA 0.430 4.940 4.527 -0.028 0.000 0.335 313 F C 1.163 176.844 175.800 -0.199 0.000 1.104 313 F CA -0.944 57.001 58.000 -0.092 0.000 1.013 313 F CB 1.133 40.010 39.000 -0.204 0.000 1.136 313 F HN -0.020 nan 8.300 nan 0.000 0.470 314 E N 1.827 122.026 120.200 -0.002 0.000 2.076 314 E HA 0.009 4.343 4.350 -0.027 0.000 0.190 314 E C -0.281 175.951 176.600 -0.613 0.000 0.979 314 E CA 1.142 57.386 56.400 -0.260 0.000 0.807 314 E CB 0.095 29.711 29.700 -0.140 0.000 0.761 314 E HN 0.365 nan 8.360 nan 0.000 0.454 315 F N -0.685 119.248 119.950 -0.029 0.000 2.588 315 F HA 0.353 4.864 4.527 -0.027 0.000 0.314 315 F C -0.404 175.168 175.800 -0.381 0.000 1.069 315 F CA -0.891 57.043 58.000 -0.110 0.000 0.931 315 F CB 1.481 40.476 39.000 -0.009 0.000 1.260 315 F HN -0.186 nan 8.300 nan 0.000 0.465 316 H N -0.216 119.007 119.070 0.254 0.000 2.727 316 H HA 0.316 4.856 4.556 -0.026 0.000 0.330 316 H C -1.334 174.041 175.328 0.077 0.000 0.986 316 H CA -0.822 55.280 56.048 0.090 0.000 1.251 316 H CB 1.534 31.325 29.762 0.047 0.000 1.493 316 H HN 0.360 nan 8.280 nan 0.000 0.515 317 D N 4.227 124.684 120.400 0.095 0.000 2.590 317 D HA 0.160 4.784 4.640 -0.027 0.000 0.280 317 D C -0.743 175.576 176.300 0.031 0.000 1.197 317 D CA -0.313 53.719 54.000 0.054 0.000 0.967 317 D CB 0.012 40.819 40.800 0.013 0.000 0.987 317 D HN 0.496 nan 8.370 nan 0.000 0.508 318 L N 2.623 123.886 121.223 0.067 0.000 2.709 318 L HA 0.353 4.677 4.340 -0.027 0.000 0.236 318 L C 0.223 177.189 176.870 0.159 0.000 1.266 318 L CA -0.351 54.521 54.840 0.054 0.000 0.987 318 L CB 0.715 42.773 42.059 -0.002 0.000 1.306 318 L HN 0.161 nan 8.230 nan 0.000 0.467 319 D N -1.751 118.708 120.400 0.098 0.000 2.503 319 D HA -0.054 4.570 4.640 -0.027 0.000 0.218 319 D C 1.473 177.786 176.300 0.021 0.000 1.183 319 D CA 0.448 54.480 54.000 0.054 0.000 0.827 319 D CB 0.305 41.052 40.800 -0.090 0.000 1.034 319 D HN 0.284 nan 8.370 nan 0.000 0.510 320 S N 1.186 116.933 115.700 0.079 0.000 2.383 320 S HA -0.287 4.167 4.470 -0.027 0.000 0.229 320 S C 1.917 176.526 174.600 0.016 0.000 1.030 320 S CA 1.375 59.586 58.200 0.017 0.000 1.002 320 S CB -1.159 62.040 63.200 -0.001 0.000 0.829 320 S HN 0.564 nan 8.310 nan 0.000 0.467 321 H N 1.586 120.607 119.070 -0.082 0.000 2.547 321 H HA 0.242 4.781 4.556 -0.027 0.000 0.272 321 H C 1.749 177.062 175.328 -0.025 0.000 0.989 321 H CA 0.779 56.779 56.048 -0.081 0.000 1.214 321 H CB -0.631 29.126 29.762 -0.008 0.000 1.389 321 H HN 0.452 nan 8.280 nan 0.000 0.577 322 L N -0.150 120.808 121.223 -0.442 0.000 2.375 322 L HA 0.053 4.377 4.340 -0.027 0.000 0.215 322 L C 2.044 178.827 176.870 -0.146 0.000 1.108 322 L CA 0.192 54.834 54.840 -0.330 0.000 0.830 322 L CB -0.179 41.692 42.059 -0.313 0.000 0.959 322 L HN 0.109 nan 8.230 nan 0.000 0.457 323 M N -0.017 119.519 119.600 -0.107 0.000 2.492 323 M HA 0.121 4.585 4.480 -0.027 0.000 0.262 323 M C 1.056 177.371 176.300 0.026 0.000 1.090 323 M CA 0.904 56.200 55.300 -0.006 0.000 1.110 323 M CB -0.469 32.166 32.600 0.057 0.000 1.407 323 M HN 0.131 nan 8.290 nan 0.000 0.470 329 F N 6.064 125.987 119.950 -0.045 0.000 2.543 329 F HA 0.505 5.016 4.527 -0.027 0.000 0.375 329 F C 1.195 176.936 175.800 -0.097 0.000 1.075 329 F CA 0.484 58.435 58.000 -0.081 0.000 1.225 329 F CB 0.735 39.662 39.000 -0.122 0.000 1.099 329 F HN 0.580 nan 8.300 nan 0.000 0.561 330 R N 3.617 123.701 120.500 -0.694 0.000 2.596 330 R HA 0.250 4.574 4.340 -0.027 0.000 0.369 330 R C 0.595 176.448 176.300 -0.746 0.000 1.042 330 R CA -0.148 55.621 56.100 -0.551 0.000 1.120 330 R CB 0.617 30.737 30.300 -0.301 0.000 1.353 330 R HN 0.764 nan 8.270 nan 0.000 0.564 331 G N 0.725 108.598 108.800 -1.546 0.000 2.528 331 G HA2 0.193 4.137 3.960 -0.027 0.000 0.289 331 G HA3 0.193 4.137 3.960 -0.027 0.000 0.289 331 G C -0.203 174.380 174.900 -0.529 0.000 1.192 331 G CA -0.504 43.999 45.100 -0.994 0.000 0.921 331 G HN 0.055 nan 8.290 nan 0.000 0.512 332 K N 0.571 120.984 120.400 0.021 0.000 3.147 332 K HA 0.316 4.620 4.320 -0.027 0.000 0.214 332 K C -1.090 175.770 176.600 0.434 0.000 1.221 332 K CA -0.185 56.232 56.287 0.217 0.000 1.117 332 K CB 0.051 32.718 32.500 0.279 0.000 1.278 332 K HN 0.454 nan 8.250 nan 0.000 0.479 333 F N -2.425 117.706 119.950 0.301 0.000 2.779 333 F HA 0.536 5.048 4.527 -0.026 0.000 0.316 333 F C -1.270 174.649 175.800 0.198 0.000 1.164 333 F CA -1.579 56.530 58.000 0.182 0.000 0.924 333 F CB 0.809 39.837 39.000 0.047 0.000 1.348 333 F HN -0.222 nan 8.300 nan 0.000 0.467 334 I N 2.208 122.932 120.570 0.256 0.000 2.321 334 I HA 0.336 4.490 4.170 -0.027 0.000 0.291 334 I C -0.795 175.381 176.117 0.098 0.000 0.998 334 I CA -0.668 60.643 61.300 0.018 0.000 1.227 334 I CB 1.538 39.551 38.000 0.022 0.000 1.368 334 I HN 0.545 nan 8.210 nan 0.000 0.466 335 Q N 5.857 125.545 119.800 -0.186 0.000 2.331 335 Q HA 0.210 4.534 4.340 -0.027 0.000 0.257 335 Q C -0.987 174.958 176.000 -0.091 0.000 0.957 335 Q CA 0.023 55.811 55.803 -0.026 0.000 0.923 335 Q CB 0.903 29.549 28.738 -0.153 0.000 1.212 335 Q HN 0.457 nan 8.270 nan 0.000 0.443 336 D N 4.020 124.398 120.400 -0.037 0.000 2.404 336 D HA 0.388 5.012 4.640 -0.027 0.000 0.267 336 D C 0.398 176.636 176.300 -0.103 0.000 1.194 336 D CA 0.685 54.640 54.000 -0.076 0.000 0.910 336 D CB 0.322 41.086 40.800 -0.061 0.000 1.090 336 D HN 0.772 nan 8.370 nan 0.000 0.511 337 G N 5.103 113.825 108.800 -0.129 0.000 2.591 337 G HA2 -0.278 3.666 3.960 -0.027 0.000 0.298 337 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.298 337 G C -1.512 173.220 174.900 -0.280 0.000 1.195 337 G CA 0.230 45.193 45.100 -0.228 0.000 0.989 337 G HN 0.453 nan 8.290 nan 0.000 0.551 338 P HA 0.153 nan 4.420 nan 0.000 0.249 338 P C 0.581 177.836 177.300 -0.074 0.000 1.229 338 P CA 0.458 63.341 63.100 -0.362 0.000 0.788 338 P CB 0.208 31.538 31.700 -0.617 0.000 1.072 339 R N 0.014 120.465 120.500 -0.083 0.000 2.474 339 R HA 0.632 4.956 4.340 -0.027 0.000 0.295 339 R C -0.058 176.241 176.300 -0.001 0.000 0.980 339 R CA -0.634 55.440 56.100 -0.044 0.000 0.934 339 R CB 1.063 31.326 30.300 -0.061 0.000 1.101 339 R HN -0.020 nan 8.270 nan 0.000 0.469 340 M N 1.897 121.479 119.600 -0.029 0.000 2.253 340 M HA 0.428 4.892 4.480 -0.027 0.000 0.314 340 M C -0.477 175.804 176.300 -0.033 0.000 1.019 340 M CA -0.177 55.122 55.300 -0.001 0.000 0.932 340 M CB 2.170 34.650 32.600 -0.200 0.000 1.606 340 M HN 0.363 nan 8.290 nan 0.000 0.430 341 R N 1.438 121.972 120.500 0.057 0.000 2.854 341 R HA 0.778 5.102 4.340 -0.027 0.000 0.271 341 R C -1.477 174.852 176.300 0.050 0.000 0.994 341 R CA -0.846 55.264 56.100 0.017 0.000 0.945 341 R CB 2.135 32.446 30.300 0.018 0.000 1.194 341 R HN 0.571 nan 8.270 nan 0.000 0.476 342 V N 3.277 123.192 119.914 0.002 0.000 2.614 342 V HA 0.236 4.340 4.120 -0.027 0.000 0.291 342 V C -0.069 176.078 176.094 0.090 0.000 1.049 342 V CA -0.048 62.262 62.300 0.017 0.000 1.038 342 V CB 1.236 33.033 31.823 -0.044 0.000 0.980 342 V HN 0.726 nan 8.190 nan 0.000 0.481 343 K N 0.000 120.478 120.400 0.130 0.000 2.780 343 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 343 K CA 0.000 56.361 56.287 0.124 0.000 0.838 343 K CB 0.000 32.578 32.500 0.130 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543