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 1ylv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EKFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHTGFLR AGARLIITYL APEFLDWLDE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 H N 2.165 121.233 119.070 -0.002 0.000 3.017 2 H HA 0.513 5.074 4.556 0.008 0.000 0.276 2 H C -0.758 174.568 175.328 -0.004 0.000 1.062 2 H CA 1.592 57.636 56.048 -0.006 0.000 1.486 2 H CB 0.544 30.299 29.762 -0.012 0.000 1.507 2 H HN 0.737 nan 8.280 nan 0.000 0.508 3 T N 1.901 116.187 114.554 -0.447 0.000 2.932 3 T HA 0.687 5.042 4.350 0.009 0.000 0.289 3 T C 0.019 174.461 174.700 -0.430 0.000 1.039 3 T CA -0.770 61.139 62.100 -0.317 0.000 1.024 3 T CB 1.452 70.245 68.868 -0.126 0.000 1.090 3 T HN 0.750 nan 8.240 nan 0.000 0.496 4 A N 1.692 124.371 122.820 -0.235 0.000 2.484 4 A HA 0.350 4.676 4.320 0.009 0.000 0.268 4 A C 0.419 177.866 177.584 -0.228 0.000 1.114 4 A CA -0.362 51.521 52.037 -0.257 0.000 0.780 4 A CB -0.605 18.290 19.000 -0.175 0.000 1.061 4 A HN 0.916 nan 8.150 nan 0.000 0.505 5 E N 2.049 122.070 120.200 -0.298 0.000 2.301 5 E HA 0.524 4.879 4.350 0.009 0.000 0.275 5 E C -1.579 174.843 176.600 -0.297 0.000 1.030 5 E CA -0.257 56.043 56.400 -0.167 0.000 0.852 5 E CB 0.501 30.140 29.700 -0.102 0.000 1.060 5 E HN 0.496 nan 8.360 nan 0.000 0.401 6 F N 4.175 124.112 119.950 -0.022 0.000 2.539 6 F HA 0.306 4.838 4.527 0.008 0.000 0.328 6 F C -0.248 175.547 175.800 -0.009 0.000 1.148 6 F CA -0.775 57.216 58.000 -0.014 0.000 0.940 6 F CB 1.117 40.107 39.000 -0.016 0.000 1.194 6 F HN 0.296 nan 8.300 nan 0.000 0.438 7 L N 2.146 123.454 121.223 0.141 0.000 2.439 7 L HA 0.210 4.555 4.340 0.009 0.000 0.269 7 L C 0.523 177.444 176.870 0.086 0.000 1.179 7 L CA -0.351 54.541 54.840 0.087 0.000 0.828 7 L CB 0.668 42.757 42.059 0.049 0.000 1.106 7 L HN 0.582 nan 8.230 nan 0.000 0.467 8 E N 0.962 121.196 120.200 0.056 0.000 2.413 8 E HA 0.068 4.423 4.350 0.009 0.000 0.263 8 E C -0.556 176.065 176.600 0.035 0.000 1.015 8 E CA 0.329 56.753 56.400 0.040 0.000 0.916 8 E CB 0.839 30.555 29.700 0.026 0.000 0.947 8 E HN 0.501 nan 8.360 nan 0.000 0.440 9 T N 3.143 117.714 114.554 0.028 0.000 2.893 9 T HA 0.306 4.661 4.350 0.009 0.000 0.291 9 T C -0.997 173.712 174.700 0.015 0.000 1.028 9 T CA -0.716 61.399 62.100 0.025 0.000 0.995 9 T CB 0.901 69.787 68.868 0.030 0.000 1.051 9 T HN 0.489 nan 8.240 nan 0.000 0.470 10 E N 2.809 123.017 120.200 0.014 0.000 2.318 10 E HA 0.427 4.782 4.350 0.009 0.000 0.265 10 E C -2.099 174.506 176.600 0.009 0.000 1.069 10 E CA -1.679 54.727 56.400 0.010 0.000 0.893 10 E CB 0.405 30.111 29.700 0.010 0.000 1.076 10 E HN 0.441 nan 8.360 nan 0.000 0.414 11 P HA -0.025 nan 4.420 nan 0.000 0.269 11 P C -0.784 176.520 177.300 0.007 0.000 1.217 11 P CA -0.020 63.083 63.100 0.004 0.000 0.783 11 P CB 0.268 31.969 31.700 0.003 0.000 0.898 12 T N 2.455 117.012 114.554 0.006 0.000 2.853 12 T HA 0.051 4.406 4.350 0.009 0.000 0.298 12 T C 0.278 174.984 174.700 0.009 0.000 0.978 12 T CA -0.044 62.061 62.100 0.009 0.000 1.152 12 T CB -0.052 68.821 68.868 0.007 0.000 0.914 12 T HN 0.306 nan 8.240 nan 0.000 0.539 13 E N 2.778 122.985 120.200 0.012 0.000 2.289 13 E HA 0.158 4.513 4.350 0.009 0.000 0.278 13 E C 1.175 177.783 176.600 0.014 0.000 1.032 13 E CA -0.249 56.158 56.400 0.012 0.000 0.854 13 E CB 1.273 30.981 29.700 0.013 0.000 1.046 13 E HN 0.591 nan 8.360 nan 0.000 0.409 14 I N 1.766 122.344 120.570 0.013 0.000 2.264 14 I HA -0.324 3.851 4.170 0.009 0.000 0.248 14 I C 2.374 178.503 176.117 0.020 0.000 1.111 14 I CA 1.320 62.629 61.300 0.015 0.000 1.382 14 I CB -0.291 37.717 38.000 0.014 0.000 1.060 14 I HN 0.430 nan 8.210 nan 0.000 0.418 15 S N -0.618 115.093 115.700 0.019 0.000 2.500 15 S HA -0.110 4.365 4.470 0.009 0.000 0.239 15 S C 1.846 176.462 174.600 0.026 0.000 0.989 15 S CA 1.291 59.504 58.200 0.022 0.000 0.951 15 S CB -0.327 62.884 63.200 0.018 0.000 0.759 15 S HN 0.337 nan 8.310 nan 0.000 0.523 16 S N 0.624 116.339 115.700 0.025 0.000 2.501 16 S HA 0.213 4.688 4.470 0.009 0.000 0.220 16 S C 0.471 175.093 174.600 0.037 0.000 0.997 16 S CA 0.001 58.219 58.200 0.029 0.000 0.919 16 S CB 0.028 63.243 63.200 0.024 0.000 0.778 16 S HN 0.423 nan 8.310 nan 0.000 0.523 17 V N 3.587 123.521 119.914 0.034 0.000 2.352 17 V HA 0.191 4.317 4.120 0.009 0.000 0.253 17 V C 0.785 176.913 176.094 0.057 0.000 1.083 17 V CA 0.294 62.616 62.300 0.037 0.000 0.993 17 V CB -0.032 31.804 31.823 0.021 0.000 1.111 17 V HN 0.417 nan 8.190 nan 0.000 0.490 18 L N 3.194 124.472 121.223 0.092 0.000 2.515 18 L HA 0.144 4.489 4.340 0.009 0.000 0.223 18 L C 2.549 179.536 176.870 0.194 0.000 1.079 18 L CA 0.852 55.786 54.840 0.157 0.000 0.857 18 L CB -0.314 41.871 42.059 0.209 0.000 1.050 18 L HN 0.676 nan 8.230 nan 0.000 0.476 19 A N 1.053 123.907 122.820 0.057 0.000 1.997 19 A HA -0.227 4.098 4.320 0.009 0.000 0.221 19 A C 2.259 179.725 177.584 -0.197 0.000 1.172 19 A CA 1.966 53.873 52.037 -0.216 0.000 0.645 19 A CB -1.160 17.695 19.000 -0.241 0.000 0.813 19 A HN 0.451 nan 8.150 nan 0.000 0.454 20 G N -1.195 107.574 108.800 -0.051 0.000 2.535 20 G HA2 0.110 4.075 3.960 0.009 0.000 0.218 20 G HA3 0.110 4.075 3.960 0.009 0.000 0.218 20 G C 1.162 176.070 174.900 0.014 0.000 1.122 20 G CA 1.070 46.152 45.100 -0.030 0.000 0.769 20 G HN 0.801 nan 8.290 nan 0.000 0.549 21 G N -0.614 108.243 108.800 0.094 0.000 3.088 21 G HA2 0.304 4.270 3.960 0.009 0.000 0.217 21 G HA3 0.304 4.270 3.960 0.009 0.000 0.217 21 G C 0.452 175.518 174.900 0.277 0.000 1.159 21 G CA 0.468 45.681 45.100 0.189 0.000 0.760 21 G HN 0.657 nan 8.290 nan 0.000 0.550 22 Y N -1.030 119.280 120.300 0.017 0.000 2.885 22 Y HA 0.302 4.858 4.550 0.010 0.000 0.258 22 Y C 0.240 176.138 175.900 -0.004 0.000 0.926 22 Y CA -1.849 56.255 58.100 0.008 0.000 1.121 22 Y CB -1.036 37.432 38.460 0.013 0.000 1.213 22 Y HN 0.080 nan 8.280 nan 0.000 0.648 23 N N -1.088 117.539 118.700 -0.121 0.000 2.230 23 N HA 0.116 4.861 4.740 0.009 0.000 0.202 23 N C -0.262 175.235 175.510 -0.022 0.000 1.119 23 N CA 0.002 52.968 53.050 -0.140 0.000 0.851 23 N CB 0.275 38.668 38.487 -0.156 0.000 0.990 23 N HN 0.540 nan 8.380 nan 0.000 0.497 24 H N -0.591 118.410 119.070 -0.114 0.000 2.930 24 H HA 0.250 4.811 4.556 0.008 0.000 0.371 24 H C -2.265 172.988 175.328 -0.126 0.000 1.169 24 H CA -1.670 54.300 56.048 -0.131 0.000 1.157 24 H CB 2.577 32.230 29.762 -0.183 0.000 1.789 24 H HN -0.260 nan 8.280 nan 0.000 0.547 25 P HA -0.182 nan 4.420 nan 0.000 0.216 25 P C 1.681 178.953 177.300 -0.046 0.000 1.154 25 P CA 0.924 63.906 63.100 -0.197 0.000 0.865 25 P CB 0.305 31.822 31.700 -0.306 0.000 0.789 26 L N -1.010 120.282 121.223 0.115 0.000 2.046 26 L HA -0.118 4.227 4.340 0.009 0.000 0.208 26 L C 2.213 178.899 176.870 -0.307 0.000 1.077 26 L CA 1.662 56.451 54.840 -0.086 0.000 0.747 26 L CB -1.313 40.621 42.059 -0.209 0.000 0.896 26 L HN -0.118 nan 8.230 nan 0.000 0.432 27 L N -0.921 120.136 121.223 -0.276 0.000 2.127 27 L HA -0.215 4.130 4.340 0.009 0.000 0.211 27 L C 2.573 179.467 176.870 0.041 0.000 1.089 27 L CA 1.132 55.840 54.840 -0.220 0.000 0.757 27 L CB -0.545 41.452 42.059 -0.104 0.000 0.899 27 L HN 0.268 nan 8.230 nan 0.000 0.434 28 R N -0.420 120.107 120.500 0.044 0.000 2.237 28 R HA -0.127 4.219 4.340 0.009 0.000 0.219 28 R C 2.111 178.465 176.300 0.089 0.000 1.080 28 R CA 0.772 56.916 56.100 0.073 0.000 0.995 28 R CB -0.067 30.260 30.300 0.044 0.000 0.875 28 R HN 0.531 nan 8.270 nan 0.000 0.462 29 Q N -1.347 118.520 119.800 0.112 0.000 2.259 29 Q HA -0.068 4.277 4.340 0.009 0.000 0.201 29 Q C 1.255 177.427 176.000 0.287 0.000 0.938 29 Q CA 0.558 56.461 55.803 0.166 0.000 0.872 29 Q CB 0.150 28.987 28.738 0.163 0.000 0.971 29 Q HN 0.325 nan 8.270 nan 0.000 0.494 30 W N 1.563 122.887 121.300 0.040 0.000 2.425 30 W HA -0.079 4.587 4.660 0.009 0.000 0.277 30 W C 1.866 178.402 176.519 0.027 0.000 1.231 30 W CA 0.632 57.996 57.345 0.032 0.000 1.248 30 W CB -0.149 29.332 29.460 0.035 0.000 1.117 30 W HN 0.183 nan 8.180 nan 0.000 0.568 31 Q N 0.038 119.993 119.800 0.259 0.000 2.435 31 Q HA -0.014 4.331 4.340 0.009 0.000 0.207 31 Q C 0.945 176.996 176.000 0.086 0.000 0.956 31 Q CA 0.783 56.672 55.803 0.143 0.000 0.917 31 Q CB -0.618 28.182 28.738 0.103 0.000 0.997 31 Q HN 0.246 nan 8.270 nan 0.000 0.497 32 S N -0.312 115.443 115.700 0.092 0.000 2.537 32 S HA 0.228 4.703 4.470 0.009 0.000 0.275 32 S C 0.686 175.314 174.600 0.047 0.000 1.272 32 S CA -0.599 57.637 58.200 0.059 0.000 1.050 32 S CB 1.627 64.866 63.200 0.066 0.000 0.961 32 S HN 0.078 nan 8.310 nan 0.000 0.496 33 E N 1.131 121.350 120.200 0.031 0.000 2.338 33 E HA -0.050 4.305 4.350 0.009 0.000 0.197 33 E C 0.728 177.340 176.600 0.021 0.000 1.007 33 E CA 0.589 57.002 56.400 0.021 0.000 0.849 33 E CB 0.106 29.816 29.700 0.017 0.000 0.774 33 E HN 0.774 nan 8.360 nan 0.000 0.506 34 R N -0.036 120.481 120.500 0.029 0.000 2.536 34 R HA 0.245 4.590 4.340 0.009 0.000 0.269 34 R C -1.467 174.856 176.300 0.039 0.000 1.113 34 R CA -0.634 55.483 56.100 0.028 0.000 0.948 34 R CB 0.996 31.308 30.300 0.018 0.000 1.237 34 R HN -0.192 nan 8.270 nan 0.000 0.441 35 Q N 2.333 122.158 119.800 0.042 0.000 2.222 35 Q HA 0.298 4.643 4.340 0.009 0.000 0.252 35 Q C -0.722 175.308 176.000 0.050 0.000 0.926 35 Q CA -1.211 54.628 55.803 0.059 0.000 0.899 35 Q CB 1.907 30.687 28.738 0.070 0.000 1.250 35 Q HN 0.542 nan 8.270 nan 0.000 0.441 36 L N 2.610 123.874 121.223 0.068 0.000 2.410 36 L HA 0.196 4.542 4.340 0.009 0.000 0.273 36 L C -0.335 176.568 176.870 0.055 0.000 1.144 36 L CA 0.872 55.740 54.840 0.047 0.000 0.863 36 L CB 0.411 42.505 42.059 0.058 0.000 1.140 36 L HN 0.759 nan 8.230 nan 0.000 0.463 37 T N 0.827 115.392 114.554 0.017 0.000 2.907 37 T HA 0.443 4.798 4.350 0.009 0.000 0.290 37 T C 0.813 175.515 174.700 0.003 0.000 1.066 37 T CA -0.818 61.297 62.100 0.025 0.000 1.012 37 T CB 1.276 70.152 68.868 0.014 0.000 1.184 37 T HN 0.588 nan 8.240 nan 0.000 0.522 38 K N 0.578 120.986 120.400 0.013 0.000 2.148 38 K HA -0.073 4.252 4.320 0.009 0.000 0.204 38 K C 1.997 178.576 176.600 -0.034 0.000 1.050 38 K CA 1.644 57.930 56.287 -0.003 0.000 0.942 38 K CB -0.280 32.224 32.500 0.006 0.000 0.724 38 K HN 0.790 nan 8.250 nan 0.000 0.446 39 N N 0.185 118.860 118.700 -0.040 0.000 2.571 39 N HA -0.095 4.650 4.740 0.009 0.000 0.189 39 N C 1.367 176.823 175.510 -0.090 0.000 1.154 39 N CA 0.280 53.290 53.050 -0.067 0.000 0.907 39 N CB -0.004 38.440 38.487 -0.071 0.000 0.977 39 N HN 0.160 nan 8.380 nan 0.000 0.449 40 M N 0.502 120.053 119.600 -0.080 0.000 2.502 40 M HA 0.213 4.698 4.480 0.009 0.000 0.243 40 M C -0.079 176.158 176.300 -0.105 0.000 1.130 40 M CA 0.179 55.421 55.300 -0.096 0.000 1.055 40 M CB 0.345 32.898 32.600 -0.078 0.000 1.457 40 M HN 0.106 nan 8.290 nan 0.000 0.488 41 L N 0.985 122.154 121.223 -0.090 0.000 2.334 41 L HA 0.451 4.796 4.340 0.009 0.000 0.277 41 L C -0.516 176.317 176.870 -0.062 0.000 1.075 41 L CA -0.343 54.450 54.840 -0.078 0.000 0.804 41 L CB 1.099 43.122 42.059 -0.059 0.000 1.174 41 L HN 0.068 nan 8.230 nan 0.000 0.438 42 I N 2.852 123.385 120.570 -0.061 0.000 2.439 42 I HA 0.264 4.439 4.170 0.009 0.000 0.285 42 I C -0.880 175.254 176.117 0.028 0.000 1.021 42 I CA -0.300 60.973 61.300 -0.045 0.000 1.091 42 I CB 1.715 39.641 38.000 -0.123 0.000 1.242 42 I HN 0.327 nan 8.210 nan 0.000 0.439 43 F N 9.367 129.258 119.950 -0.098 0.000 2.410 43 F HA 0.611 5.143 4.527 0.008 0.000 0.349 43 F C -2.489 173.284 175.800 -0.044 0.000 1.117 43 F CA -3.176 54.784 58.000 -0.067 0.000 1.104 43 F CB 1.150 40.142 39.000 -0.013 0.000 1.122 43 F HN 0.190 nan 8.300 nan 0.000 0.483 44 P HA 0.366 nan 4.420 nan 0.000 0.284 44 P C -1.132 175.831 177.300 -0.563 0.000 1.253 44 P CA -0.146 62.750 63.100 -0.340 0.000 0.800 44 P CB 1.011 32.621 31.700 -0.150 0.000 0.961 45 L N 3.238 124.239 121.223 -0.370 0.000 2.362 45 L HA 0.489 4.835 4.340 0.009 0.000 0.275 45 L C -0.597 176.076 176.870 -0.328 0.000 0.998 45 L CA -0.635 54.033 54.840 -0.287 0.000 0.820 45 L CB 1.330 43.319 42.059 -0.117 0.000 1.270 45 L HN 0.256 nan 8.230 nan 0.000 0.415 46 F N 3.971 123.941 119.950 0.033 0.000 2.293 46 F HA 0.383 4.915 4.527 0.009 0.000 0.370 46 F C 0.309 176.095 175.800 -0.023 0.000 1.090 46 F CA -0.562 57.457 58.000 0.031 0.000 1.133 46 F CB 0.736 39.688 39.000 -0.080 0.000 1.360 46 F HN 0.152 nan 8.300 nan 0.000 0.489 47 I N 1.953 122.586 120.570 0.103 0.000 2.441 47 I HA 0.150 4.325 4.170 0.009 0.000 0.287 47 I C 0.637 176.783 176.117 0.049 0.000 1.049 47 I CA -0.001 61.329 61.300 0.050 0.000 1.381 47 I CB 1.164 39.176 38.000 0.020 0.000 1.409 47 I HN 0.392 nan 8.210 nan 0.000 0.523 48 S N 3.254 118.965 115.700 0.019 0.000 2.687 48 S HA 0.185 4.660 4.470 0.009 0.000 0.283 48 S C 0.927 175.533 174.600 0.011 0.000 1.170 48 S CA -0.437 57.768 58.200 0.009 0.000 1.008 48 S CB 1.214 64.406 63.200 -0.012 0.000 1.026 48 S HN 0.605 nan 8.310 nan 0.000 0.541 49 D N 1.280 121.687 120.400 0.012 0.000 2.219 49 D HA -0.021 4.624 4.640 0.009 0.000 0.205 49 D C 0.244 176.548 176.300 0.006 0.000 0.970 49 D CA 0.888 54.897 54.000 0.016 0.000 0.851 49 D CB -0.023 40.785 40.800 0.012 0.000 0.943 49 D HN 0.461 nan 8.370 nan 0.000 0.488 50 N N 0.206 118.905 118.700 -0.002 0.000 2.485 50 N HA 0.090 4.835 4.740 0.009 0.000 0.243 50 N C -2.106 173.401 175.510 -0.005 0.000 0.987 50 N CA -1.769 51.279 53.050 -0.003 0.000 0.940 50 N CB 1.801 40.285 38.487 -0.005 0.000 1.122 50 N HN -0.114 nan 8.380 nan 0.000 0.509 51 P HA -0.071 nan 4.420 nan 0.000 0.224 51 P C -0.117 177.173 177.300 -0.016 0.000 1.142 51 P CA 1.152 64.239 63.100 -0.022 0.000 0.778 51 P CB 0.477 32.165 31.700 -0.020 0.000 0.764 52 D N -1.292 119.108 120.400 -0.001 0.000 2.398 52 D HA 0.059 4.704 4.640 0.009 0.000 0.210 52 D C 0.205 176.526 176.300 0.035 0.000 1.094 52 D CA -0.012 53.994 54.000 0.010 0.000 0.839 52 D CB 0.038 40.843 40.800 0.007 0.000 0.963 52 D HN 0.114 nan 8.370 nan 0.000 0.506 53 D N -0.060 120.361 120.400 0.035 0.000 2.400 53 D HA 0.090 4.735 4.640 0.009 0.000 0.238 53 D C -0.287 176.102 176.300 0.148 0.000 1.157 53 D CA 0.333 54.364 54.000 0.052 0.000 0.889 53 D CB 0.651 41.455 40.800 0.007 0.000 1.199 53 D HN -0.063 nan 8.370 nan 0.000 0.436 54 F N 0.503 120.415 119.950 -0.063 0.000 2.523 54 F HA 0.026 4.558 4.527 0.009 0.000 0.395 54 F C -0.523 175.238 175.800 -0.065 0.000 1.359 54 F CA -0.240 57.715 58.000 -0.076 0.000 1.050 54 F CB -0.026 38.939 39.000 -0.059 0.000 1.969 54 F HN 0.053 nan 8.300 nan 0.000 0.470 55 T N 1.638 116.087 114.554 -0.175 0.000 2.901 55 T HA 0.164 4.519 4.350 0.009 0.000 0.301 55 T C 0.118 174.661 174.700 -0.262 0.000 1.012 55 T CA -0.075 61.922 62.100 -0.172 0.000 1.135 55 T CB 0.858 69.648 68.868 -0.131 0.000 0.936 55 T HN 0.217 nan 8.240 nan 0.000 0.539 56 E N 2.611 122.697 120.200 -0.191 0.000 2.223 56 E HA 0.188 4.543 4.350 0.009 0.000 0.282 56 E C -0.224 176.267 176.600 -0.181 0.000 1.046 56 E CA -0.181 56.110 56.400 -0.182 0.000 0.857 56 E CB 0.832 30.464 29.700 -0.115 0.000 1.055 56 E HN 0.540 nan 8.360 nan 0.000 0.409 57 I N 3.917 124.360 120.570 -0.211 0.000 2.276 57 I HA 0.001 4.176 4.170 0.009 0.000 0.290 57 I C 0.780 176.791 176.117 -0.176 0.000 1.109 57 I CA -0.439 60.723 61.300 -0.229 0.000 1.229 57 I CB 0.338 38.142 38.000 -0.326 0.000 1.452 57 I HN 0.394 nan 8.210 nan 0.000 0.497 58 D N 2.660 122.975 120.400 -0.142 0.000 2.218 58 D HA -0.221 4.424 4.640 0.009 0.000 0.194 58 D C 2.130 178.365 176.300 -0.109 0.000 1.007 58 D CA 2.146 56.079 54.000 -0.111 0.000 0.879 58 D CB 0.119 40.865 40.800 -0.091 0.000 0.918 58 D HN 0.604 nan 8.370 nan 0.000 0.449 59 S N -0.989 114.637 115.700 -0.124 0.000 2.528 59 S HA 0.023 4.498 4.470 0.009 0.000 0.219 59 S C 0.763 175.301 174.600 -0.103 0.000 0.985 59 S CA -0.337 57.801 58.200 -0.104 0.000 0.914 59 S CB 0.251 63.393 63.200 -0.097 0.000 0.776 59 S HN 0.101 nan 8.310 nan 0.000 0.526 60 L N 3.241 124.385 121.223 -0.131 0.000 2.335 60 L HA 0.559 4.904 4.340 0.009 0.000 0.268 60 L C -2.900 173.937 176.870 -0.056 0.000 1.037 60 L CA -2.420 52.361 54.840 -0.098 0.000 0.895 60 L CB 0.897 42.819 42.059 -0.228 0.000 1.266 60 L HN -0.141 nan 8.230 nan 0.000 0.439 61 P HA 0.044 nan 4.420 nan 0.000 0.258 61 P C -0.188 177.118 177.300 0.011 0.000 1.172 61 P CA 0.544 63.539 63.100 -0.175 0.000 0.762 61 P CB 0.215 31.527 31.700 -0.646 0.000 0.764 62 N N 0.295 119.001 118.700 0.009 0.000 2.753 62 N HA -0.159 4.586 4.740 0.009 0.000 0.251 62 N C -0.404 175.201 175.510 0.158 0.000 1.097 62 N CA 1.004 54.117 53.050 0.103 0.000 0.786 62 N CB -1.203 37.386 38.487 0.170 0.000 1.137 62 N HN 0.369 nan 8.380 nan 0.000 0.566 63 I N 0.788 121.404 120.570 0.077 0.000 2.433 63 I HA 0.343 4.518 4.170 0.009 0.000 0.292 63 I C 0.393 176.432 176.117 -0.131 0.000 1.001 63 I CA -0.426 60.908 61.300 0.056 0.000 1.119 63 I CB 1.860 39.879 38.000 0.032 0.000 1.289 63 I HN -0.080 nan 8.210 nan 0.000 0.438 64 N N 3.887 122.451 118.700 -0.227 0.000 2.545 64 N HA 0.511 5.257 4.740 0.009 0.000 0.289 64 N C -0.488 174.843 175.510 -0.298 0.000 1.279 64 N CA -0.853 51.944 53.050 -0.422 0.000 0.824 64 N CB 1.490 39.404 38.487 -0.956 0.000 1.395 64 N HN 0.363 nan 8.380 nan 0.000 0.526 65 R N 1.203 121.516 120.500 -0.312 0.000 2.346 65 R HA 0.438 4.784 4.340 0.009 0.000 0.309 65 R C -0.966 175.241 176.300 -0.156 0.000 1.119 65 R CA -0.361 55.638 56.100 -0.168 0.000 1.112 65 R CB -0.307 29.890 30.300 -0.171 0.000 1.132 65 R HN 0.548 nan 8.270 nan 0.000 0.538 66 I N 2.674 123.179 120.570 -0.107 0.000 2.353 66 I HA 0.328 4.503 4.170 0.009 0.000 0.293 66 I C 1.095 177.212 176.117 0.000 0.000 0.992 66 I CA -0.568 60.720 61.300 -0.020 0.000 1.268 66 I CB 1.757 39.740 38.000 -0.029 0.000 1.387 66 I HN 0.495 nan 8.210 nan 0.000 0.478 67 G N 3.887 112.697 108.800 0.016 0.000 2.504 67 G HA2 0.392 4.357 3.960 0.009 0.000 0.288 67 G HA3 0.392 4.357 3.960 0.009 0.000 0.288 67 G C 0.893 175.746 174.900 -0.080 0.000 1.182 67 G CA -0.600 44.487 45.100 -0.021 0.000 0.894 67 G HN 0.453 nan 8.290 nan 0.000 0.521 68 V N 0.965 120.800 119.914 -0.132 0.000 2.469 68 V HA -0.188 3.937 4.120 0.009 0.000 0.251 68 V C 2.287 178.163 176.094 -0.364 0.000 1.064 68 V CA 1.748 63.871 62.300 -0.295 0.000 1.066 68 V CB -0.387 31.311 31.823 -0.210 0.000 0.667 68 V HN 0.621 nan 8.190 nan 0.000 0.461 69 N N -0.066 118.533 118.700 -0.168 0.000 2.521 69 N HA -0.015 4.730 4.740 0.009 0.000 0.188 69 N C 1.562 177.023 175.510 -0.081 0.000 1.146 69 N CA 0.549 53.535 53.050 -0.108 0.000 0.893 69 N CB -0.070 38.393 38.487 -0.040 0.000 0.975 69 N HN 0.396 nan 8.380 nan 0.000 0.451 70 R N -0.244 120.205 120.500 -0.086 0.000 2.437 70 R HA 0.203 4.548 4.340 0.009 0.000 0.257 70 R C 1.009 177.321 176.300 0.019 0.000 0.927 70 R CA -0.266 55.812 56.100 -0.038 0.000 1.078 70 R CB 0.206 30.504 30.300 -0.004 0.000 1.161 70 R HN 0.080 nan 8.270 nan 0.000 0.529 71 L N 1.473 122.665 121.223 -0.053 0.000 2.044 71 L HA -0.053 4.292 4.340 0.009 0.000 0.205 71 L C 2.372 179.458 176.870 0.361 0.000 1.075 71 L CA 1.854 56.730 54.840 0.060 0.000 0.747 71 L CB -0.576 41.312 42.059 -0.285 0.000 0.903 71 L HN 0.015 nan 8.230 nan 0.000 0.435 72 K N -0.776 119.903 120.400 0.464 0.000 2.103 72 K HA -0.203 4.122 4.320 0.009 0.000 0.207 72 K C 1.576 178.440 176.600 0.440 0.000 1.048 72 K CA 1.758 58.451 56.287 0.677 0.000 0.930 72 K CB -0.045 32.769 32.500 0.524 0.000 0.716 72 K HN 0.212 nan 8.250 nan 0.000 0.444 73 D N -0.761 119.797 120.400 0.263 0.000 2.224 73 D HA -0.114 4.531 4.640 0.009 0.000 0.205 73 D C 1.416 177.827 176.300 0.185 0.000 0.965 73 D CA 0.695 54.796 54.000 0.168 0.000 0.852 73 D CB -0.028 40.808 40.800 0.060 0.000 0.947 73 D HN 0.276 nan 8.370 nan 0.000 0.494 74 Y N 0.791 121.150 120.300 0.098 0.000 2.206 74 Y HA 0.054 4.609 4.550 0.008 0.000 0.292 74 Y C 1.933 177.904 175.900 0.118 0.000 1.123 74 Y CA 1.112 59.287 58.100 0.125 0.000 1.142 74 Y CB -0.166 38.424 38.460 0.217 0.000 1.006 74 Y HN -0.111 nan 8.280 nan 0.000 0.518 75 L N 0.067 121.352 121.223 0.103 0.000 2.313 75 L HA -0.081 4.265 4.340 0.009 0.000 0.214 75 L C 2.308 179.065 176.870 -0.189 0.000 1.119 75 L CA 1.014 55.752 54.840 -0.169 0.000 0.809 75 L CB -0.425 41.393 42.059 -0.403 0.000 0.933 75 L HN 0.118 nan 8.230 nan 0.000 0.449 76 K N 1.061 121.528 120.400 0.112 0.000 2.032 76 K HA -0.138 4.187 4.320 0.009 0.000 0.209 76 K C -0.560 176.070 176.600 0.049 0.000 1.048 76 K CA 1.465 57.870 56.287 0.196 0.000 0.927 76 K CB -0.659 31.995 32.500 0.257 0.000 0.712 76 K HN 0.148 nan 8.250 nan 0.000 0.441 77 P HA -0.102 nan 4.420 nan 0.000 0.218 77 P C 1.258 178.500 177.300 -0.096 0.000 1.152 77 P CA 1.107 64.179 63.100 -0.046 0.000 0.826 77 P CB 0.011 31.677 31.700 -0.058 0.000 0.790 78 L N -0.711 120.413 121.223 -0.165 0.000 2.017 78 L HA -0.136 4.209 4.340 0.009 0.000 0.208 78 L C 2.493 179.280 176.870 -0.139 0.000 1.073 78 L CA 1.409 56.131 54.840 -0.196 0.000 0.745 78 L CB -1.197 40.708 42.059 -0.257 0.000 0.894 78 L HN -0.168 nan 8.230 nan 0.000 0.432 79 V N 0.040 119.870 119.914 -0.141 0.000 2.515 79 V HA -0.233 3.892 4.120 0.009 0.000 0.250 79 V C 2.659 178.736 176.094 -0.028 0.000 1.058 79 V CA 1.606 63.852 62.300 -0.090 0.000 1.064 79 V CB -0.894 30.864 31.823 -0.108 0.000 0.675 79 V HN 0.475 nan 8.190 nan 0.000 0.461 80 A N -0.370 122.441 122.820 -0.015 0.000 2.067 80 A HA -0.132 4.193 4.320 0.009 0.000 0.219 80 A C 2.093 179.669 177.584 -0.014 0.000 1.158 80 A CA 1.210 53.249 52.037 0.003 0.000 0.661 80 A CB -0.302 18.706 19.000 0.014 0.000 0.801 80 A HN 0.557 nan 8.150 nan 0.000 0.452 81 K N -1.367 119.010 120.400 -0.039 0.000 2.417 81 K HA 0.275 4.600 4.320 0.009 0.000 0.196 81 K C 0.919 177.496 176.600 -0.037 0.000 1.023 81 K CA 0.453 56.715 56.287 -0.042 0.000 1.122 81 K CB 0.166 32.623 32.500 -0.071 0.000 0.850 81 K HN 0.570 nan 8.250 nan 0.000 0.521 82 G N 1.279 110.059 108.800 -0.034 0.000 2.192 82 G HA2 -0.210 3.756 3.960 0.009 0.000 0.193 82 G HA3 -0.210 3.756 3.960 0.009 0.000 0.193 82 G C -0.170 174.706 174.900 -0.041 0.000 0.999 82 G CA -0.557 44.526 45.100 -0.028 0.000 0.659 82 G HN 0.181 nan 8.290 nan 0.000 0.503 83 L N 1.351 122.536 121.223 -0.062 0.000 2.540 83 L HA 0.488 4.833 4.340 0.009 0.000 0.276 83 L C 1.493 178.338 176.870 -0.041 0.000 1.212 83 L CA 0.632 55.434 54.840 -0.062 0.000 0.893 83 L CB 0.430 42.438 42.059 -0.086 0.000 1.138 83 L HN 0.189 nan 8.230 nan 0.000 0.491 84 R N 1.867 122.348 120.500 -0.032 0.000 2.394 84 R HA 0.290 4.636 4.340 0.009 0.000 0.220 84 R C -0.083 176.223 176.300 0.009 0.000 0.887 84 R CA 0.298 56.384 56.100 -0.023 0.000 1.034 84 R CB 0.498 30.766 30.300 -0.053 0.000 1.179 84 R HN 0.694 nan 8.270 nan 0.000 0.561 85 S N -0.029 115.681 115.700 0.017 0.000 2.570 85 S HA 0.562 5.038 4.470 0.009 0.000 0.270 85 S C -1.303 173.330 174.600 0.055 0.000 1.149 85 S CA -0.582 57.658 58.200 0.067 0.000 0.837 85 S CB 1.734 64.974 63.200 0.067 0.000 1.124 85 S HN -0.022 nan 8.310 nan 0.000 0.465 86 V N 1.491 121.431 119.914 0.044 0.000 3.007 86 V HA 0.791 4.916 4.120 0.009 0.000 0.311 86 V C -0.922 175.139 176.094 -0.056 0.000 1.120 86 V CA -0.898 61.408 62.300 0.010 0.000 0.980 86 V CB 1.660 33.492 31.823 0.016 0.000 1.033 86 V HN 0.989 nan 8.190 nan 0.000 0.429 87 I N 3.193 123.693 120.570 -0.118 0.000 2.389 87 I HA 0.544 4.719 4.170 0.009 0.000 0.288 87 I C -0.979 174.944 176.117 -0.324 0.000 0.999 87 I CA -0.855 60.321 61.300 -0.207 0.000 1.129 87 I CB 1.234 39.115 38.000 -0.199 0.000 1.288 87 I HN 0.700 nan 8.210 nan 0.000 0.444 88 L N 7.661 128.665 121.223 -0.366 0.000 2.305 88 L HA 0.404 4.749 4.340 0.009 0.000 0.281 88 L C -1.144 175.402 176.870 -0.539 0.000 1.085 88 L CA -0.308 54.323 54.840 -0.348 0.000 0.813 88 L CB 0.778 42.692 42.059 -0.241 0.000 1.157 88 L HN 0.499 nan 8.230 nan 0.000 0.436 89 F N 0.829 120.700 119.950 -0.133 0.000 2.477 89 F HA 0.510 5.042 4.527 0.008 0.000 0.335 89 F C 0.786 176.598 175.800 0.019 0.000 1.130 89 F CA -0.645 57.332 58.000 -0.039 0.000 0.948 89 F CB 1.884 40.817 39.000 -0.112 0.000 1.154 89 F HN 0.393 nan 8.300 nan 0.000 0.439 90 G N 1.738 110.676 108.800 0.230 0.000 2.356 90 G HA2 0.538 4.504 3.960 0.009 0.000 0.298 90 G HA3 0.538 4.504 3.960 0.009 0.000 0.298 90 G C -1.189 173.740 174.900 0.049 0.000 1.145 90 G CA -0.552 44.655 45.100 0.177 0.000 0.850 90 G HN 0.462 nan 8.290 nan 0.000 0.487 91 V N 4.352 124.293 119.914 0.045 0.000 2.383 91 V HA 0.258 4.383 4.120 0.009 0.000 0.264 91 V C -2.171 173.913 176.094 -0.016 0.000 1.001 91 V CA -1.445 60.833 62.300 -0.037 0.000 0.828 91 V CB 1.347 33.148 31.823 -0.037 0.000 1.069 91 V HN 0.686 nan 8.190 nan 0.000 0.451 92 P HA 0.251 nan 4.420 nan 0.000 0.275 92 P C 0.399 177.699 177.300 -0.000 0.000 1.276 92 P CA 0.131 63.258 63.100 0.045 0.000 0.782 92 P CB 1.424 33.202 31.700 0.129 0.000 0.851 93 L N 3.081 124.299 121.223 -0.008 0.000 2.585 93 L HA 0.202 4.547 4.340 0.009 0.000 0.226 93 L C 1.305 178.167 176.870 -0.013 0.000 1.113 93 L CA -0.273 54.552 54.840 -0.024 0.000 0.876 93 L CB -0.103 41.935 42.059 -0.035 0.000 1.072 93 L HN 0.268 nan 8.230 nan 0.000 0.468 94 I N 1.587 122.157 120.570 0.001 0.000 2.775 94 I HA -0.009 4.166 4.170 0.009 0.000 0.290 94 I C -1.807 174.310 176.117 0.000 0.000 1.203 94 I CA -1.361 59.940 61.300 0.002 0.000 1.433 94 I CB 0.194 38.200 38.000 0.009 0.000 1.354 94 I HN -0.153 nan 8.210 nan 0.000 0.579 95 P HA 0.150 nan 4.420 nan 0.000 0.272 95 P C 0.746 178.046 177.300 -0.001 0.000 1.230 95 P CA 0.189 63.286 63.100 -0.006 0.000 0.788 95 P CB 0.788 32.483 31.700 -0.008 0.000 0.949 96 G N 0.361 109.160 108.800 -0.002 0.000 2.253 96 G HA2 -0.316 3.649 3.960 0.009 0.000 0.251 96 G HA3 -0.316 3.649 3.960 0.009 0.000 0.251 96 G C 1.268 176.172 174.900 0.006 0.000 0.998 96 G CA 0.783 45.884 45.100 0.000 0.000 0.621 96 G HN 0.490 nan 8.290 nan 0.000 0.524 97 T N 1.453 116.015 114.554 0.013 0.000 2.652 97 T HA 0.015 4.370 4.350 0.009 0.000 0.267 97 T C 1.324 176.045 174.700 0.034 0.000 1.039 97 T CA 1.685 63.803 62.100 0.030 0.000 1.153 97 T CB -0.128 68.768 68.868 0.048 0.000 0.863 97 T HN 0.659 nan 8.240 nan 0.000 0.428 98 K N 2.564 122.977 120.400 0.020 0.000 2.326 98 K HA 0.347 4.672 4.320 0.009 0.000 0.275 98 K C -0.450 176.139 176.600 -0.019 0.000 1.018 98 K CA -0.298 55.992 56.287 0.005 0.000 0.962 98 K CB 0.512 32.998 32.500 -0.023 0.000 0.953 98 K HN 0.405 nan 8.250 nan 0.000 0.475 99 D N 1.105 121.482 120.400 -0.038 0.000 2.677 99 D HA 0.184 4.829 4.640 0.009 0.000 0.298 99 D C -2.611 173.631 176.300 -0.096 0.000 1.250 99 D CA -1.997 51.974 54.000 -0.049 0.000 0.888 99 D CB 0.840 41.627 40.800 -0.022 0.000 1.397 99 D HN 0.057 nan 8.370 nan 0.000 0.461 100 P HA 0.014 nan 4.420 nan 0.000 0.226 100 P C 1.128 178.435 177.300 0.011 0.000 1.153 100 P CA 1.079 64.164 63.100 -0.024 0.000 0.777 100 P CB 0.179 31.915 31.700 0.061 0.000 0.794 101 V N -5.799 114.108 119.914 -0.011 0.000 3.319 101 V HA 0.565 4.690 4.120 0.009 0.000 0.317 101 V C 1.205 177.290 176.094 -0.015 0.000 1.411 101 V CA 0.157 62.455 62.300 -0.004 0.000 1.112 101 V CB -0.861 30.954 31.823 -0.013 0.000 1.031 101 V HN 0.221 nan 8.190 nan 0.000 0.448 102 G N 1.040 109.831 108.800 -0.015 0.000 2.283 102 G HA2 -0.348 3.617 3.960 0.009 0.000 0.280 102 G HA3 -0.348 3.617 3.960 0.009 0.000 0.280 102 G C 0.636 175.511 174.900 -0.042 0.000 1.029 102 G CA 1.031 46.142 45.100 0.019 0.000 0.840 102 G HN 0.560 nan 8.290 nan 0.000 0.505 103 T N 0.441 114.970 114.554 -0.042 0.000 2.649 103 T HA -0.165 4.190 4.350 0.009 0.000 0.268 103 T C 2.702 177.344 174.700 -0.098 0.000 1.036 103 T CA 2.539 64.602 62.100 -0.062 0.000 1.157 103 T CB -0.306 68.541 68.868 -0.036 0.000 0.861 103 T HN 1.342 nan 8.240 nan 0.000 0.445 104 A N 0.784 123.556 122.820 -0.080 0.000 2.239 104 A HA 0.397 4.722 4.320 0.009 0.000 0.209 104 A C 2.492 179.843 177.584 -0.389 0.000 1.171 104 A CA 1.337 53.306 52.037 -0.113 0.000 0.768 104 A CB -0.795 18.222 19.000 0.028 0.000 0.790 104 A HN 0.514 nan 8.150 nan 0.000 0.478 105 A N 1.432 123.888 122.820 -0.607 0.000 1.892 105 A HA -0.206 4.119 4.320 0.009 0.000 0.218 105 A C 1.430 178.712 177.584 -0.504 0.000 1.188 105 A CA 1.869 53.265 52.037 -1.069 0.000 0.631 105 A CB -0.478 18.181 19.000 -0.568 0.000 0.822 105 A HN 0.614 nan 8.150 nan 0.000 0.447 106 D N -0.635 119.598 120.400 -0.278 0.000 2.491 106 D HA 0.165 4.810 4.640 0.009 0.000 0.228 106 D C -0.295 175.973 176.300 -0.054 0.000 1.183 106 D CA -0.328 53.605 54.000 -0.113 0.000 0.827 106 D CB -0.498 40.196 40.800 -0.177 0.000 0.989 106 D HN 0.252 nan 8.370 nan 0.000 0.494 107 D N 1.635 121.990 120.400 -0.076 0.000 2.412 107 D HA 0.015 4.661 4.640 0.009 0.000 0.257 107 D C -1.337 174.964 176.300 0.000 0.000 1.217 107 D CA -1.740 52.239 54.000 -0.034 0.000 0.897 107 D CB 1.538 42.320 40.800 -0.030 0.000 1.132 107 D HN -0.061 nan 8.370 nan 0.000 0.493 108 P HA -0.085 nan 4.420 nan 0.000 0.221 108 P C 0.483 177.793 177.300 0.016 0.000 1.145 108 P CA 1.076 64.184 63.100 0.014 0.000 0.795 108 P CB 0.180 31.885 31.700 0.008 0.000 0.775 109 A N -0.901 121.927 122.820 0.014 0.000 2.308 109 A HA 0.425 4.750 4.320 0.009 0.000 0.217 109 A C 1.302 178.901 177.584 0.026 0.000 1.216 109 A CA 0.153 52.201 52.037 0.019 0.000 0.864 109 A CB -0.834 18.174 19.000 0.015 0.000 0.902 109 A HN 0.248 nan 8.150 nan 0.000 0.499 110 G N -0.080 108.738 108.800 0.030 0.000 2.599 110 G HA2 0.407 4.372 3.960 0.009 0.000 0.264 110 G HA3 0.407 4.372 3.960 0.009 0.000 0.264 110 G C -1.176 173.754 174.900 0.051 0.000 1.200 110 G CA -0.913 44.218 45.100 0.052 0.000 0.896 110 G HN 0.069 nan 8.290 nan 0.000 0.536 111 P HA -0.141 nan 4.420 nan 0.000 0.215 111 P C 2.096 179.409 177.300 0.022 0.000 1.157 111 P CA 0.810 63.941 63.100 0.051 0.000 0.874 111 P CB -0.012 31.734 31.700 0.077 0.000 0.790 112 V N 0.052 119.975 119.914 0.015 0.000 2.237 112 V HA -0.233 3.893 4.120 0.009 0.000 0.245 112 V C 2.556 178.569 176.094 -0.135 0.000 1.046 112 V CA 1.811 64.045 62.300 -0.109 0.000 1.007 112 V CB -1.179 30.503 31.823 -0.236 0.000 0.638 112 V HN 0.006 nan 8.190 nan 0.000 0.445 113 I N -0.447 120.076 120.570 -0.079 0.000 2.361 113 I HA -0.219 3.957 4.170 0.009 0.000 0.251 113 I C 2.668 178.782 176.117 -0.006 0.000 1.133 113 I CA 1.051 62.327 61.300 -0.041 0.000 1.413 113 I CB -0.374 37.637 38.000 0.019 0.000 1.073 113 I HN 0.354 nan 8.210 nan 0.000 0.424 114 Q N 0.477 120.284 119.800 0.011 0.000 2.119 114 Q HA -0.083 4.262 4.340 0.009 0.000 0.201 114 Q C 2.345 178.388 176.000 0.072 0.000 0.972 114 Q CA 1.669 57.496 55.803 0.040 0.000 0.847 114 Q CB -0.518 28.238 28.738 0.031 0.000 0.903 114 Q HN 0.576 nan 8.270 nan 0.000 0.433 115 G N 0.430 109.255 108.800 0.041 0.000 2.421 115 G HA2 -0.141 3.824 3.960 0.009 0.000 0.217 115 G HA3 -0.141 3.824 3.960 0.009 0.000 0.217 115 G C 1.582 176.552 174.900 0.118 0.000 1.143 115 G CA 0.178 45.327 45.100 0.083 0.000 0.784 115 G HN 0.259 nan 8.290 nan 0.000 0.541 116 I N 0.548 121.130 120.570 0.020 0.000 2.179 116 I HA -0.170 4.005 4.170 0.009 0.000 0.242 116 I C 2.762 178.900 176.117 0.035 0.000 1.088 116 I CA 1.194 62.489 61.300 -0.008 0.000 1.357 116 I CB -0.097 37.851 38.000 -0.087 0.000 1.051 116 I HN 0.112 nan 8.210 nan 0.000 0.409 117 K N 0.260 120.688 120.400 0.047 0.000 2.057 117 K HA -0.220 4.105 4.320 0.009 0.000 0.207 117 K C 2.172 178.820 176.600 0.080 0.000 1.049 117 K CA 1.640 57.954 56.287 0.046 0.000 0.931 117 K CB -0.497 32.030 32.500 0.046 0.000 0.714 117 K HN 0.242 nan 8.250 nan 0.000 0.440 118 F N 2.099 122.060 119.950 0.018 0.000 2.146 118 F HA -0.122 4.410 4.527 0.008 0.000 0.298 118 F C 1.993 177.836 175.800 0.072 0.000 1.096 118 F CA 1.143 59.165 58.000 0.038 0.000 1.275 118 F CB -0.122 38.914 39.000 0.061 0.000 1.008 118 F HN -0.145 nan 8.300 nan 0.000 0.480 119 I N 0.123 120.825 120.570 0.221 0.000 2.252 119 I HA -0.249 3.926 4.170 0.009 0.000 0.245 119 I C 2.302 178.452 176.117 0.056 0.000 1.102 119 I CA 0.838 62.261 61.300 0.206 0.000 1.385 119 I CB -0.474 37.697 38.000 0.284 0.000 1.064 119 I HN 0.008 nan 8.210 nan 0.000 0.414 120 R N 0.583 121.094 120.500 0.017 0.000 2.241 120 R HA -0.151 4.194 4.340 0.009 0.000 0.224 120 R C 1.870 178.131 176.300 -0.066 0.000 1.101 120 R CA 0.989 57.087 56.100 -0.004 0.000 0.995 120 R CB -0.496 29.784 30.300 -0.034 0.000 0.870 120 R HN 0.550 nan 8.270 nan 0.000 0.463 121 E N 0.205 120.309 120.200 -0.160 0.000 2.079 121 E HA -0.035 4.320 4.350 0.009 0.000 0.191 121 E C 1.088 177.479 176.600 -0.348 0.000 0.961 121 E CA 0.330 56.596 56.400 -0.224 0.000 0.823 121 E CB 0.364 29.929 29.700 -0.224 0.000 0.789 121 E HN -0.004 nan 8.360 nan 0.000 0.459 122 K N -0.125 119.905 120.400 -0.617 0.000 2.400 122 K HA 0.042 4.367 4.320 0.009 0.000 0.194 122 K C -0.115 175.880 176.600 -1.008 0.000 1.033 122 K CA 0.371 56.130 56.287 -0.879 0.000 1.021 122 K CB 0.457 32.180 32.500 -1.295 0.000 0.808 122 K HN 0.084 nan 8.250 nan 0.000 0.505 123 F N 1.175 121.037 119.950 -0.146 0.000 2.708 123 F HA 0.246 4.779 4.527 0.009 0.000 0.344 123 F C -1.937 173.851 175.800 -0.020 0.000 1.447 123 F CA -2.163 55.807 58.000 -0.051 0.000 1.140 123 F CB 1.399 40.396 39.000 -0.004 0.000 1.657 123 F HN -0.170 nan 8.300 nan 0.000 0.598 124 P HA -0.107 nan 4.420 nan 0.000 0.230 124 P C 0.785 178.145 177.300 0.100 0.000 1.158 124 P CA 1.280 64.427 63.100 0.077 0.000 0.769 124 P CB 0.442 32.157 31.700 0.026 0.000 0.807 125 E N -0.903 119.362 120.200 0.108 0.000 2.340 125 E HA 0.035 4.390 4.350 0.009 0.000 0.194 125 E C 0.659 177.301 176.600 0.071 0.000 0.996 125 E CA -0.253 56.193 56.400 0.075 0.000 0.869 125 E CB -0.039 29.701 29.700 0.067 0.000 0.835 125 E HN 0.191 nan 8.360 nan 0.000 0.493 126 L N 1.479 122.768 121.223 0.110 0.000 2.453 126 L HA -0.007 4.338 4.340 0.009 0.000 0.272 126 L C -0.393 176.520 176.870 0.072 0.000 1.182 126 L CA 0.115 55.007 54.840 0.086 0.000 0.858 126 L CB 0.015 42.125 42.059 0.086 0.000 1.120 126 L HN -0.029 nan 8.230 nan 0.000 0.474 127 Y N 5.249 125.492 120.300 -0.094 0.000 2.365 127 Y HA 0.446 5.002 4.550 0.009 0.000 0.340 127 Y C -0.120 175.788 175.900 0.012 0.000 1.016 127 Y CA -0.396 57.590 58.100 -0.191 0.000 1.196 127 Y CB 0.456 38.785 38.460 -0.219 0.000 1.167 127 Y HN 0.445 nan 8.280 nan 0.000 0.509 128 I N 8.278 128.754 120.570 -0.157 0.000 2.312 128 I HA 0.297 4.472 4.170 0.009 0.000 0.290 128 I C -0.579 175.411 176.117 -0.211 0.000 1.008 128 I CA -0.270 60.971 61.300 -0.100 0.000 1.226 128 I CB 0.795 38.774 38.000 -0.035 0.000 1.371 128 I HN 0.479 nan 8.210 nan 0.000 0.468 129 I N 5.681 126.175 120.570 -0.128 0.000 2.441 129 I HA 0.378 4.553 4.170 0.009 0.000 0.295 129 I C -0.677 175.359 176.117 -0.135 0.000 0.994 129 I CA -0.424 60.820 61.300 -0.093 0.000 1.144 129 I CB 1.844 39.827 38.000 -0.028 0.000 1.314 129 I HN 0.516 nan 8.210 nan 0.000 0.445 130 C N 4.055 123.297 119.300 -0.097 0.000 2.369 130 C HA 0.282 4.747 4.460 0.009 0.000 0.322 130 C C 0.066 175.029 174.990 -0.044 0.000 1.258 130 C CA -0.670 58.248 59.018 -0.166 0.000 1.487 130 C CB 0.835 28.403 27.740 -0.286 0.000 2.165 130 C HN 0.722 nan 8.230 nan 0.000 0.483 131 D N 1.569 121.845 120.400 -0.208 0.000 2.443 131 D HA 0.309 4.955 4.640 0.009 0.000 0.239 131 D C -0.596 175.806 176.300 0.170 0.000 1.136 131 D CA 0.380 54.356 54.000 -0.042 0.000 0.879 131 D CB 0.794 41.417 40.800 -0.296 0.000 1.195 131 D HN 0.305 nan 8.370 nan 0.000 0.443 132 V N 4.449 124.474 119.914 0.184 0.000 2.376 132 V HA 0.461 4.587 4.120 0.009 0.000 0.287 132 V C -0.312 175.843 176.094 0.100 0.000 1.015 132 V CA -0.510 61.892 62.300 0.171 0.000 0.834 132 V CB 0.823 32.704 31.823 0.096 0.000 1.001 132 V HN 0.836 nan 8.190 nan 0.000 0.428 133 C N 4.397 123.785 119.300 0.145 0.000 3.231 133 C HA 0.452 4.917 4.460 0.009 0.000 0.343 133 C C 0.527 175.645 174.990 0.213 0.000 1.349 133 C CA -0.402 58.689 59.018 0.122 0.000 1.209 133 C CB 1.404 29.199 27.740 0.091 0.000 1.475 133 C HN 0.828 nan 8.230 nan 0.000 0.460 134 L N 2.114 123.441 121.223 0.173 0.000 2.638 134 L HA 0.120 4.466 4.340 0.009 0.000 0.232 134 L C 2.350 179.331 176.870 0.185 0.000 1.099 134 L CA 0.739 55.711 54.840 0.219 0.000 0.883 134 L CB -0.471 41.662 42.059 0.123 0.000 1.136 134 L HN 0.959 nan 8.230 nan 0.000 0.492 135 C N -0.136 119.246 119.300 0.137 0.000 2.401 135 C HA -0.176 4.289 4.460 0.009 0.000 0.276 135 C C 2.039 177.021 174.990 -0.012 0.000 1.233 135 C CA 0.763 59.833 59.018 0.086 0.000 1.753 135 C CB -1.127 26.670 27.740 0.096 0.000 2.029 135 C HN 0.524 nan 8.230 nan 0.000 0.478 136 E N -0.762 119.371 120.200 -0.112 0.000 2.511 136 E HA 0.009 4.365 4.350 0.009 0.000 0.196 136 E C 0.767 177.023 176.600 -0.573 0.000 1.066 136 E CA 0.779 56.950 56.400 -0.382 0.000 0.871 136 E CB -0.038 29.349 29.700 -0.520 0.000 0.863 136 E HN 0.922 nan 8.360 nan 0.000 0.520 137 Y N -0.624 119.682 120.300 0.010 0.000 2.499 137 Y HA 0.094 4.649 4.550 0.008 0.000 0.253 137 Y C 0.735 176.591 175.900 -0.073 0.000 1.105 137 Y CA -0.335 57.755 58.100 -0.016 0.000 1.240 137 Y CB 0.612 39.076 38.460 0.006 0.000 1.289 137 Y HN -0.113 nan 8.280 nan 0.000 0.534 138 T N -1.595 112.954 114.554 -0.009 0.000 2.909 138 T HA 0.217 4.572 4.350 0.009 0.000 0.286 138 T C 1.313 175.848 174.700 -0.275 0.000 1.002 138 T CA 0.007 61.968 62.100 -0.231 0.000 1.074 138 T CB 1.843 70.472 68.868 -0.399 0.000 0.984 138 T HN 0.226 nan 8.240 nan 0.000 0.495 139 S N 1.004 116.515 115.700 -0.316 0.000 2.453 139 S HA -0.172 4.303 4.470 0.009 0.000 0.231 139 S C 1.594 176.120 174.600 -0.123 0.000 1.005 139 S CA 0.966 59.065 58.200 -0.168 0.000 0.949 139 S CB -0.878 62.264 63.200 -0.096 0.000 0.774 139 S HN 1.002 nan 8.310 nan 0.000 0.510 140 H N -0.435 118.649 119.070 0.024 0.000 2.551 140 H HA 0.522 5.084 4.556 0.009 0.000 0.266 140 H C 1.723 177.019 175.328 -0.053 0.000 0.964 140 H CA 0.044 56.109 56.048 0.028 0.000 1.180 140 H CB -0.810 29.020 29.762 0.113 0.000 1.408 140 H HN 0.450 nan 8.280 nan 0.000 0.563 141 G N -0.049 108.790 108.800 0.065 0.000 2.205 141 G HA2 -0.325 3.640 3.960 0.009 0.000 0.261 141 G HA3 -0.325 3.640 3.960 0.009 0.000 0.261 141 G C 0.140 175.068 174.900 0.047 0.000 0.980 141 G CA 0.362 45.464 45.100 0.004 0.000 0.632 141 G HN 0.612 nan 8.290 nan 0.000 0.533 142 H N -0.750 118.552 119.070 0.388 0.000 2.597 142 H HA 0.304 4.865 4.556 0.008 0.000 0.370 142 H C 1.504 176.941 175.328 0.181 0.000 1.281 142 H CA 0.416 56.601 56.048 0.228 0.000 1.422 142 H CB 0.884 30.668 29.762 0.037 0.000 1.524 142 H HN 0.169 nan 8.280 nan 0.000 0.607 143 C N 1.181 120.633 119.300 0.253 0.000 2.522 143 C HA 0.182 4.647 4.460 0.009 0.000 0.271 143 C C 1.551 176.546 174.990 0.007 0.000 1.425 143 C CA 0.729 59.817 59.018 0.117 0.000 1.751 143 C CB -0.948 26.897 27.740 0.176 0.000 1.775 143 C HN 0.797 nan 8.230 nan 0.000 0.557 144 G N -1.051 107.730 108.800 -0.030 0.000 2.911 144 G HA2 0.526 4.491 3.960 0.009 0.000 0.299 144 G HA3 0.526 4.491 3.960 0.009 0.000 0.299 144 G C -1.405 173.497 174.900 0.003 0.000 1.283 144 G CA -0.135 44.928 45.100 -0.062 0.000 0.805 144 G HN -0.126 nan 8.290 nan 0.000 0.548 145 V N 1.221 121.094 119.914 -0.069 0.000 2.465 145 V HA 0.423 4.549 4.120 0.009 0.000 0.279 145 V C 0.248 176.234 176.094 -0.181 0.000 1.045 145 V CA -0.366 61.907 62.300 -0.045 0.000 0.938 145 V CB 0.924 32.703 31.823 -0.073 0.000 0.986 145 V HN 0.456 nan 8.190 nan 0.000 0.467 146 L N 4.167 125.290 121.223 -0.167 0.000 2.399 146 L HA 0.515 4.860 4.340 0.009 0.000 0.265 146 L C -0.245 176.535 176.870 -0.150 0.000 1.089 146 L CA -0.639 54.065 54.840 -0.226 0.000 0.802 146 L CB 0.638 42.522 42.059 -0.290 0.000 1.180 146 L HN 0.475 nan 8.230 nan 0.000 0.454 147 Y N 0.052 120.293 120.300 -0.098 0.000 2.378 147 Y HA 0.019 4.574 4.550 0.008 0.000 0.351 147 Y C 1.143 177.012 175.900 -0.051 0.000 1.351 147 Y CA -0.058 58.005 58.100 -0.061 0.000 1.616 147 Y CB 0.421 38.845 38.460 -0.061 0.000 1.622 147 Y HN 0.573 nan 8.280 nan 0.000 0.568 148 D N -0.527 119.972 120.400 0.164 0.000 2.234 148 D HA -0.121 4.524 4.640 0.009 0.000 0.205 148 D C 1.229 177.555 176.300 0.042 0.000 0.962 148 D CA 1.250 55.293 54.000 0.072 0.000 0.855 148 D CB -0.061 40.769 40.800 0.050 0.000 0.951 148 D HN 0.551 nan 8.370 nan 0.000 0.500 149 D N -0.732 119.690 120.400 0.036 0.000 2.350 149 D HA -0.012 4.633 4.640 0.009 0.000 0.216 149 D C 1.696 177.997 176.300 0.001 0.000 0.968 149 D CA 1.108 55.112 54.000 0.007 0.000 0.894 149 D CB -0.219 40.569 40.800 -0.021 0.000 0.909 149 D HN 0.272 nan 8.370 nan 0.000 0.520 150 G N -0.408 108.390 108.800 -0.004 0.000 2.238 150 G HA2 -0.235 3.730 3.960 0.009 0.000 0.217 150 G HA3 -0.235 3.730 3.960 0.009 0.000 0.217 150 G C 0.537 175.364 174.900 -0.122 0.000 0.996 150 G CA 0.321 45.383 45.100 -0.063 0.000 0.632 150 G HN 0.796 nan 8.290 nan 0.000 0.503 151 T N -0.298 114.233 114.554 -0.038 0.000 2.828 151 T HA 0.677 5.033 4.350 0.009 0.000 0.290 151 T C 0.798 175.457 174.700 -0.067 0.000 1.019 151 T CA -0.428 61.650 62.100 -0.036 0.000 1.031 151 T CB 1.758 70.655 68.868 0.047 0.000 1.001 151 T HN 0.446 nan 8.240 nan 0.000 0.531 152 I N 2.284 122.767 120.570 -0.146 0.000 2.575 152 I HA 0.154 4.329 4.170 0.009 0.000 0.285 152 I C 0.825 176.801 176.117 -0.235 0.000 1.085 152 I CA -0.313 60.834 61.300 -0.255 0.000 1.403 152 I CB 0.588 38.363 38.000 -0.375 0.000 1.409 152 I HN 0.661 nan 8.210 nan 0.000 0.557 153 N N 6.273 124.699 118.700 -0.456 0.000 2.699 153 N HA 0.148 4.893 4.740 0.009 0.000 0.232 153 N C 0.924 176.214 175.510 -0.365 0.000 1.027 153 N CA -0.148 52.448 53.050 -0.756 0.000 0.920 153 N CB 0.505 38.385 38.487 -1.012 0.000 1.148 153 N HN 0.545 nan 8.380 nan 0.000 0.509 154 R N 2.272 122.647 120.500 -0.210 0.000 2.143 154 R HA -0.234 4.111 4.340 0.009 0.000 0.239 154 R C 1.364 177.597 176.300 -0.112 0.000 1.126 154 R CA 2.148 58.174 56.100 -0.124 0.000 0.927 154 R CB -0.143 30.125 30.300 -0.053 0.000 0.860 154 R HN 0.724 nan 8.270 nan 0.000 0.433 155 E N -0.188 119.956 120.200 -0.093 0.000 2.077 155 E HA -0.254 4.101 4.350 0.009 0.000 0.193 155 E C 2.188 178.734 176.600 -0.090 0.000 0.989 155 E CA 1.413 57.770 56.400 -0.071 0.000 0.800 155 E CB -0.083 29.593 29.700 -0.041 0.000 0.746 155 E HN 0.230 nan 8.360 nan 0.000 0.452 156 R N 0.044 120.465 120.500 -0.131 0.000 2.115 156 R HA -0.018 4.327 4.340 0.009 0.000 0.226 156 R C 2.330 178.563 176.300 -0.113 0.000 1.100 156 R CA 1.553 57.580 56.100 -0.121 0.000 0.980 156 R CB -0.101 30.107 30.300 -0.153 0.000 0.875 156 R HN 0.039 nan 8.270 nan 0.000 0.445 157 S N -0.578 115.041 115.700 -0.135 0.000 2.345 157 S HA -0.090 4.385 4.470 0.009 0.000 0.220 157 S C 1.807 176.354 174.600 -0.089 0.000 1.031 157 S CA 1.359 59.489 58.200 -0.116 0.000 0.996 157 S CB -0.139 62.973 63.200 -0.147 0.000 0.882 157 S HN 0.139 nan 8.310 nan 0.000 0.445 158 V N 1.253 121.117 119.914 -0.083 0.000 2.490 158 V HA -0.118 4.007 4.120 0.009 0.000 0.250 158 V C 2.490 178.547 176.094 -0.061 0.000 1.061 158 V CA 1.722 63.984 62.300 -0.064 0.000 1.064 158 V CB -0.666 31.125 31.823 -0.053 0.000 0.670 158 V HN 0.481 nan 8.190 nan 0.000 0.461 159 S N -0.496 115.166 115.700 -0.064 0.000 2.383 159 S HA -0.210 4.266 4.470 0.009 0.000 0.227 159 S C 2.159 176.719 174.600 -0.066 0.000 1.026 159 S CA 1.760 59.925 58.200 -0.059 0.000 0.981 159 S CB -0.145 63.020 63.200 -0.058 0.000 0.818 159 S HN 0.518 nan 8.310 nan 0.000 0.472 160 R N 1.021 121.478 120.500 -0.072 0.000 2.062 160 R HA 0.218 4.563 4.340 0.009 0.000 0.229 160 R C 2.186 178.429 176.300 -0.096 0.000 1.128 160 R CA 1.385 57.437 56.100 -0.079 0.000 0.960 160 R CB -0.934 29.324 30.300 -0.070 0.000 0.855 160 R HN 0.432 nan 8.270 nan 0.000 0.432 161 L N 0.116 121.288 121.223 -0.085 0.000 2.079 161 L HA -0.126 4.219 4.340 0.009 0.000 0.210 161 L C 2.444 179.250 176.870 -0.105 0.000 1.081 161 L CA 1.418 56.203 54.840 -0.091 0.000 0.752 161 L CB -0.614 41.408 42.059 -0.061 0.000 0.896 161 L HN 0.330 nan 8.230 nan 0.000 0.433 162 A N -0.047 122.722 122.820 -0.084 0.000 1.902 162 A HA -0.196 4.129 4.320 0.009 0.000 0.217 162 A C 2.529 180.052 177.584 -0.101 0.000 1.181 162 A CA 1.811 53.802 52.037 -0.077 0.000 0.623 162 A CB -0.689 18.276 19.000 -0.057 0.000 0.818 162 A HN 0.414 nan 8.150 nan 0.000 0.443 163 A N -0.617 122.137 122.820 -0.111 0.000 1.898 163 A HA 0.026 4.351 4.320 0.009 0.000 0.216 163 A C 2.235 179.704 177.584 -0.192 0.000 1.181 163 A CA 1.729 53.692 52.037 -0.123 0.000 0.620 163 A CB -0.934 18.002 19.000 -0.106 0.000 0.819 163 A HN 0.383 nan 8.150 nan 0.000 0.442 164 V N -0.015 119.742 119.914 -0.262 0.000 2.295 164 V HA -0.268 3.857 4.120 0.009 0.000 0.246 164 V C 3.077 178.773 176.094 -0.664 0.000 1.049 164 V CA 2.012 64.022 62.300 -0.483 0.000 1.024 164 V CB -1.332 30.204 31.823 -0.479 0.000 0.648 164 V HN 0.619 nan 8.190 nan 0.000 0.447 165 A N -0.272 122.307 122.820 -0.401 0.000 1.883 165 A HA -0.186 4.140 4.320 0.009 0.000 0.217 165 A C 2.391 179.896 177.584 -0.131 0.000 1.186 165 A CA 2.259 54.154 52.037 -0.236 0.000 0.624 165 A CB -0.779 18.164 19.000 -0.096 0.000 0.822 165 A HN 0.339 nan 8.150 nan 0.000 0.444 166 V N 0.894 120.739 119.914 -0.116 0.000 2.427 166 V HA -0.224 3.901 4.120 0.009 0.000 0.248 166 V C 2.245 178.309 176.094 -0.049 0.000 1.051 166 V CA 2.005 64.268 62.300 -0.061 0.000 1.048 166 V CB -0.924 30.866 31.823 -0.057 0.000 0.666 166 V HN 0.548 nan 8.190 nan 0.000 0.456 167 N N -0.626 118.016 118.700 -0.098 0.000 2.188 167 N HA -0.150 4.595 4.740 0.009 0.000 0.184 167 N C 1.768 177.326 175.510 0.080 0.000 1.018 167 N CA 1.332 54.354 53.050 -0.046 0.000 0.858 167 N CB -0.337 38.093 38.487 -0.096 0.000 0.989 167 N HN 0.432 nan 8.380 nan 0.000 0.426 168 Y N 1.379 121.646 120.300 -0.055 0.000 2.145 168 Y HA 0.000 4.555 4.550 0.008 0.000 0.286 168 Y C 2.484 178.341 175.900 -0.072 0.000 1.145 168 Y CA 0.390 58.454 58.100 -0.060 0.000 1.148 168 Y CB -1.135 37.294 38.460 -0.053 0.000 0.981 168 Y HN -0.001 nan 8.280 nan 0.000 0.507 169 A N 0.179 123.069 122.820 0.116 0.000 1.902 169 A HA -0.220 4.105 4.320 0.009 0.000 0.217 169 A C 2.297 179.872 177.584 -0.015 0.000 1.181 169 A CA 1.864 53.910 52.037 0.015 0.000 0.623 169 A CB -0.611 18.393 19.000 0.005 0.000 0.818 169 A HN 0.398 nan 8.150 nan 0.000 0.443 170 K N -0.446 119.956 120.400 0.002 0.000 2.152 170 K HA -0.081 4.244 4.320 0.009 0.000 0.206 170 K C 2.065 178.657 176.600 -0.013 0.000 1.048 170 K CA 1.097 57.379 56.287 -0.009 0.000 0.933 170 K CB -0.274 32.224 32.500 -0.004 0.000 0.721 170 K HN 0.464 nan 8.250 nan 0.000 0.447 171 A N -0.058 122.763 122.820 0.002 0.000 2.119 171 A HA 0.093 4.419 4.320 0.009 0.000 0.216 171 A C 1.502 179.053 177.584 -0.054 0.000 1.152 171 A CA 1.342 53.372 52.037 -0.011 0.000 0.708 171 A CB -0.044 18.965 19.000 0.015 0.000 0.805 171 A HN 0.448 nan 8.150 nan 0.000 0.460 172 G N -2.785 105.959 108.800 -0.093 0.000 2.273 172 G HA2 0.246 4.212 3.960 0.009 0.000 0.162 172 G HA3 0.246 4.212 3.960 0.009 0.000 0.162 172 G C 0.325 175.041 174.900 -0.307 0.000 1.006 172 G CA -0.015 44.978 45.100 -0.179 0.000 0.704 172 G HN 1.343 nan 8.290 nan 0.000 0.487 173 A N 0.046 122.737 122.820 -0.215 0.000 2.477 173 A HA 0.609 4.934 4.320 0.009 0.000 0.246 173 A C 0.880 178.281 177.584 -0.305 0.000 1.078 173 A CA 0.943 52.829 52.037 -0.251 0.000 0.770 173 A CB 0.094 19.022 19.000 -0.120 0.000 1.011 173 A HN 0.529 nan 8.150 nan 0.000 0.494 174 H N 0.506 119.420 119.070 -0.259 0.000 2.482 174 H HA 0.131 4.692 4.556 0.009 0.000 0.286 174 H C 0.580 175.816 175.328 -0.153 0.000 1.017 174 H CA 1.432 57.312 56.048 -0.281 0.000 1.322 174 H CB 0.374 29.695 29.762 -0.734 0.000 1.426 174 H HN 0.654 nan 8.280 nan 0.000 0.546 175 C N 0.859 120.128 119.300 -0.051 0.000 2.898 175 C HA 0.652 5.117 4.460 0.009 0.000 0.304 175 C C -1.037 174.020 174.990 0.111 0.000 1.237 175 C CA -0.732 58.365 59.018 0.131 0.000 1.529 175 C CB 0.710 28.578 27.740 0.213 0.000 2.021 175 C HN 0.205 nan 8.230 nan 0.000 0.474 176 V N 2.774 122.790 119.914 0.171 0.000 2.487 176 V HA 0.929 5.054 4.120 0.009 0.000 0.298 176 V C -0.099 176.110 176.094 0.191 0.000 1.028 176 V CA -0.200 62.199 62.300 0.165 0.000 0.860 176 V CB 1.196 33.102 31.823 0.138 0.000 0.991 176 V HN 1.490 nan 8.190 nan 0.000 0.427 177 A N 6.080 129.025 122.820 0.209 0.000 2.586 177 A HA 0.846 5.171 4.320 0.009 0.000 0.320 177 A C -2.831 174.980 177.584 0.379 0.000 1.281 177 A CA -1.678 50.539 52.037 0.301 0.000 0.775 177 A CB 0.849 20.035 19.000 0.310 0.000 1.122 177 A HN 0.712 nan 8.150 nan 0.000 0.470 178 P HA 0.149 nan 4.420 nan 0.000 0.276 178 P C 0.473 177.815 177.300 0.070 0.000 1.253 178 P CA 0.275 63.461 63.100 0.144 0.000 0.766 178 P CB 1.116 32.874 31.700 0.097 0.000 0.845 179 S N 0.498 116.020 115.700 -0.297 0.000 2.711 179 S HA 0.084 4.559 4.470 0.009 0.000 0.247 179 S C 0.779 175.183 174.600 -0.326 0.000 1.079 179 S CA -0.461 57.267 58.200 -0.787 0.000 1.050 179 S CB -0.432 61.828 63.200 -1.565 0.000 0.885 179 S HN 0.400 nan 8.310 nan 0.000 0.498 180 D N 0.821 121.150 120.400 -0.118 0.000 2.271 180 D HA -0.029 4.616 4.640 0.009 0.000 0.206 180 D C 0.989 177.333 176.300 0.072 0.000 0.967 180 D CA 0.200 54.192 54.000 -0.014 0.000 0.867 180 D CB -0.299 40.489 40.800 -0.020 0.000 0.960 180 D HN 0.254 nan 8.370 nan 0.000 0.509 181 M N -0.151 119.473 119.600 0.040 0.000 2.899 181 M HA -0.181 4.304 4.480 0.009 0.000 0.195 181 M C -0.546 175.800 176.300 0.078 0.000 0.603 181 M CA 0.387 55.727 55.300 0.067 0.000 0.712 181 M CB -2.112 30.529 32.600 0.068 0.000 2.569 181 M HN 0.162 nan 8.290 nan 0.000 0.406 182 I N 0.997 121.582 120.570 0.025 0.000 2.395 182 I HA 0.118 4.293 4.170 0.009 0.000 0.289 182 I C 0.767 176.877 176.117 -0.011 0.000 1.023 182 I CA -0.561 60.728 61.300 -0.018 0.000 1.350 182 I CB 0.709 38.659 38.000 -0.083 0.000 1.409 182 I HN 0.002 nan 8.210 nan 0.000 0.507 183 D N 5.592 125.988 120.400 -0.007 0.000 2.586 183 D HA 0.058 4.703 4.640 0.009 0.000 0.234 183 D C 1.194 177.487 176.300 -0.012 0.000 1.132 183 D CA 1.363 55.360 54.000 -0.005 0.000 0.860 183 D CB 0.675 41.474 40.800 -0.001 0.000 1.159 183 D HN 0.923 nan 8.370 nan 0.000 0.490 184 G N 3.110 111.906 108.800 -0.008 0.000 2.189 184 G HA2 -0.398 3.567 3.960 0.009 0.000 0.267 184 G HA3 -0.398 3.567 3.960 0.009 0.000 0.267 184 G C 1.411 176.303 174.900 -0.013 0.000 0.975 184 G CA 0.746 45.840 45.100 -0.010 0.000 0.644 184 G HN 0.607 nan 8.290 nan 0.000 0.537 185 R N 0.642 121.134 120.500 -0.014 0.000 2.120 185 R HA -0.013 4.333 4.340 0.009 0.000 0.234 185 R C 2.214 178.509 176.300 -0.009 0.000 1.123 185 R CA 1.809 57.900 56.100 -0.017 0.000 0.975 185 R CB -0.560 29.729 30.300 -0.017 0.000 0.866 185 R HN 0.441 nan 8.270 nan 0.000 0.446 186 I N 1.635 122.205 120.570 0.000 0.000 2.208 186 I HA -0.198 3.977 4.170 0.009 0.000 0.245 186 I C 2.800 178.912 176.117 -0.008 0.000 1.097 186 I CA 1.279 62.580 61.300 0.002 0.000 1.363 186 I CB -1.085 36.918 38.000 0.006 0.000 1.051 186 I HN 0.284 nan 8.210 nan 0.000 0.413 187 R N 1.018 121.512 120.500 -0.010 0.000 2.081 187 R HA -0.209 4.136 4.340 0.009 0.000 0.235 187 R C 1.805 178.097 176.300 -0.015 0.000 1.131 187 R CA 2.156 58.249 56.100 -0.012 0.000 0.960 187 R CB -0.142 30.152 30.300 -0.011 0.000 0.856 187 R HN 0.330 nan 8.270 nan 0.000 0.436 188 D N -0.118 120.272 120.400 -0.017 0.000 2.144 188 D HA -0.090 4.555 4.640 0.009 0.000 0.200 188 D C 1.814 178.100 176.300 -0.024 0.000 0.978 188 D CA 1.229 55.215 54.000 -0.022 0.000 0.833 188 D CB 0.085 40.868 40.800 -0.028 0.000 0.961 188 D HN 0.268 nan 8.370 nan 0.000 0.470 189 I N 0.195 120.752 120.570 -0.022 0.000 2.286 189 I HA -0.197 3.978 4.170 0.009 0.000 0.245 189 I C 2.155 178.262 176.117 -0.017 0.000 1.104 189 I CA 0.788 62.074 61.300 -0.022 0.000 1.397 189 I CB -0.055 37.937 38.000 -0.015 0.000 1.072 189 I HN -0.098 nan 8.210 nan 0.000 0.417 190 K N 1.272 121.663 120.400 -0.014 0.000 2.026 190 K HA -0.206 4.120 4.320 0.009 0.000 0.208 190 K C 2.206 178.801 176.600 -0.010 0.000 1.048 190 K CA 1.386 57.665 56.287 -0.014 0.000 0.929 190 K CB -0.186 32.303 32.500 -0.018 0.000 0.713 190 K HN -0.081 nan 8.250 nan 0.000 0.439 191 R N 0.028 120.522 120.500 -0.011 0.000 2.081 191 R HA -0.021 4.325 4.340 0.009 0.000 0.235 191 R C 2.133 178.427 176.300 -0.009 0.000 1.131 191 R CA 2.130 58.224 56.100 -0.009 0.000 0.960 191 R CB -1.208 29.085 30.300 -0.012 0.000 0.856 191 R HN 0.347 nan 8.270 nan 0.000 0.436 192 G N 0.176 108.967 108.800 -0.015 0.000 2.422 192 G HA2 -0.188 3.777 3.960 0.009 0.000 0.218 192 G HA3 -0.188 3.777 3.960 0.009 0.000 0.218 192 G C 1.464 176.357 174.900 -0.012 0.000 1.146 192 G CA 0.835 45.924 45.100 -0.019 0.000 0.769 192 G HN 0.334 nan 8.290 nan 0.000 0.547 193 L N -0.036 121.182 121.223 -0.008 0.000 2.093 193 L HA 0.054 4.399 4.340 0.009 0.000 0.208 193 L C 2.814 179.695 176.870 0.019 0.000 1.085 193 L CA 0.523 55.364 54.840 0.002 0.000 0.755 193 L CB -0.288 41.773 42.059 0.002 0.000 0.904 193 L HN 0.183 nan 8.230 nan 0.000 0.435 194 I N 0.054 120.634 120.570 0.017 0.000 2.226 194 I HA -0.286 3.889 4.170 0.009 0.000 0.245 194 I C 2.054 178.185 176.117 0.023 0.000 1.100 194 I CA 1.073 62.390 61.300 0.028 0.000 1.374 194 I CB -0.366 37.643 38.000 0.015 0.000 1.057 194 I HN 0.346 nan 8.210 nan 0.000 0.413 195 N N 1.032 119.738 118.700 0.010 0.000 2.381 195 N HA -0.083 4.662 4.740 0.009 0.000 0.182 195 N C 1.478 176.994 175.510 0.010 0.000 1.025 195 N CA 1.309 54.363 53.050 0.006 0.000 0.888 195 N CB -0.151 38.334 38.487 -0.003 0.000 0.965 195 N HN 0.337 nan 8.380 nan 0.000 0.438 196 A N 0.223 123.051 122.820 0.013 0.000 2.345 196 A HA 0.158 4.483 4.320 0.009 0.000 0.225 196 A C 0.193 177.800 177.584 0.038 0.000 1.243 196 A CA -0.260 51.786 52.037 0.016 0.000 0.875 196 A CB -0.552 18.450 19.000 0.004 0.000 0.929 196 A HN 0.385 nan 8.150 nan 0.000 0.502 197 N N -1.458 117.278 118.700 0.060 0.000 2.740 197 N HA -0.166 4.579 4.740 0.009 0.000 0.248 197 N C 0.161 175.775 175.510 0.173 0.000 1.062 197 N CA 0.823 53.944 53.050 0.118 0.000 0.704 197 N CB -1.366 37.175 38.487 0.091 0.000 0.968 197 N HN 0.512 nan 8.380 nan 0.000 0.547 198 L N -1.668 119.613 121.223 0.096 0.000 3.086 198 L HA 0.360 4.705 4.340 0.009 0.000 0.274 198 L C 1.923 178.769 176.870 -0.039 0.000 1.184 198 L CA 0.336 55.170 54.840 -0.011 0.000 1.002 198 L CB 0.327 42.373 42.059 -0.020 0.000 1.383 198 L HN 0.394 nan 8.230 nan 0.000 0.582 199 A N 0.104 122.961 122.820 0.062 0.000 2.066 199 A HA -0.202 4.123 4.320 0.009 0.000 0.218 199 A C 1.798 179.419 177.584 0.061 0.000 1.157 199 A CA 1.576 53.641 52.037 0.047 0.000 0.670 199 A CB -0.780 18.253 19.000 0.056 0.000 0.804 199 A HN 0.722 nan 8.150 nan 0.000 0.453 200 H N -1.207 117.877 119.070 0.023 0.000 2.547 200 H HA 0.216 4.777 4.556 0.008 0.000 0.266 200 H C 1.191 176.552 175.328 0.055 0.000 0.988 200 H CA 0.987 57.053 56.048 0.031 0.000 1.147 200 H CB 0.091 29.868 29.762 0.025 0.000 1.365 200 H HN 0.539 nan 8.280 nan 0.000 0.589 201 K N -0.091 120.100 120.400 -0.349 0.000 2.520 201 K HA 0.185 4.510 4.320 0.009 0.000 0.206 201 K C -0.714 175.868 176.600 -0.030 0.000 1.122 201 K CA -0.261 55.903 56.287 -0.205 0.000 1.045 201 K CB 0.769 33.059 32.500 -0.350 0.000 0.932 201 K HN 0.044 nan 8.250 nan 0.000 0.571 202 T N 2.127 116.677 114.554 -0.005 0.000 2.791 202 T HA 0.307 4.662 4.350 0.009 0.000 0.288 202 T C -1.254 173.527 174.700 0.136 0.000 0.999 202 T CA -0.527 61.617 62.100 0.073 0.000 0.952 202 T CB 0.569 69.451 68.868 0.024 0.000 0.938 202 T HN 0.173 nan 8.240 nan 0.000 0.444 203 F N 4.174 124.182 119.950 0.096 0.000 2.495 203 F HA 0.406 4.938 4.527 0.008 0.000 0.365 203 F C -0.087 175.761 175.800 0.080 0.000 1.090 203 F CA -0.375 57.688 58.000 0.105 0.000 1.235 203 F CB 0.559 39.672 39.000 0.189 0.000 1.119 203 F HN 0.240 nan 8.300 nan 0.000 0.562 204 V N 8.436 128.195 119.914 -0.260 0.000 2.311 204 V HA 0.180 4.305 4.120 0.009 0.000 0.275 204 V C -0.529 175.556 176.094 -0.015 0.000 1.022 204 V CA -0.734 61.541 62.300 -0.041 0.000 0.830 204 V CB 0.973 32.748 31.823 -0.080 0.000 1.012 204 V HN 0.567 nan 8.190 nan 0.000 0.452 205 L N 5.711 127.096 121.223 0.270 0.000 2.288 205 L HA 0.492 4.838 4.340 0.009 0.000 0.283 205 L C 0.425 177.390 176.870 0.158 0.000 1.072 205 L CA 0.692 55.712 54.840 0.301 0.000 0.862 205 L CB 1.089 43.357 42.059 0.348 0.000 1.245 205 L HN 0.612 nan 8.230 nan 0.000 0.432 206 S N 3.785 119.551 115.700 0.110 0.000 2.562 206 S HA 0.354 4.829 4.470 0.009 0.000 0.275 206 S C -0.420 174.256 174.600 0.127 0.000 1.281 206 S CA -0.322 57.964 58.200 0.143 0.000 1.045 206 S CB 0.403 63.660 63.200 0.094 0.000 0.962 206 S HN 0.435 nan 8.310 nan 0.000 0.503 207 Y N 3.774 124.112 120.300 0.063 0.000 2.636 207 Y HA 0.345 4.900 4.550 0.009 0.000 0.334 207 Y C 1.329 177.239 175.900 0.017 0.000 1.286 207 Y CA -0.248 57.885 58.100 0.056 0.000 1.688 207 Y CB -0.526 37.960 38.460 0.044 0.000 1.662 207 Y HN 0.859 nan 8.280 nan 0.000 0.465 208 A N 2.313 125.204 122.820 0.119 0.000 1.902 208 A HA 0.136 4.461 4.320 0.009 0.000 0.217 208 A C 1.447 179.040 177.584 0.015 0.000 1.181 208 A CA 1.322 53.395 52.037 0.060 0.000 0.623 208 A CB -0.216 18.811 19.000 0.045 0.000 0.818 208 A HN 0.544 nan 8.150 nan 0.000 0.443 209 A N -0.300 122.534 122.820 0.023 0.000 2.709 209 A HA 0.570 4.895 4.320 0.009 0.000 0.332 209 A C -0.248 177.295 177.584 -0.067 0.000 1.241 209 A CA -0.439 51.552 52.037 -0.076 0.000 0.782 209 A CB 0.192 19.232 19.000 0.068 0.000 1.109 209 A HN 0.262 nan 8.150 nan 0.000 0.472 210 K N 2.718 123.012 120.400 -0.177 0.000 2.425 210 K HA 0.599 4.924 4.320 0.009 0.000 0.259 210 K C -1.519 174.928 176.600 -0.255 0.000 0.978 210 K CA -0.414 55.832 56.287 -0.069 0.000 0.883 210 K CB 0.612 33.131 32.500 0.031 0.000 1.110 210 K HN 0.446 nan 8.250 nan 0.000 0.436 211 F N 1.213 121.075 119.950 -0.146 0.000 2.379 211 F HA 0.241 4.771 4.527 0.006 0.000 0.332 211 F C 1.207 176.991 175.800 -0.027 0.000 1.096 211 F CA -0.269 57.624 58.000 -0.178 0.000 1.105 211 F CB 1.641 40.335 39.000 -0.510 0.000 1.189 211 F HN 0.359 nan 8.300 nan 0.000 0.515 212 S N 0.669 116.461 115.700 0.153 0.000 2.593 212 S HA 0.736 5.212 4.470 0.009 0.000 0.269 212 S C 0.063 174.738 174.600 0.125 0.000 1.334 212 S CA 0.324 58.602 58.200 0.129 0.000 1.015 212 S CB 0.513 63.739 63.200 0.043 0.000 0.912 212 S HN 1.069 nan 8.310 nan 0.000 0.541 213 G N 1.814 110.661 108.800 0.079 0.000 2.315 213 G HA2 0.137 4.102 3.960 0.009 0.000 0.294 213 G HA3 0.137 4.102 3.960 0.009 0.000 0.294 213 G C -0.613 174.227 174.900 -0.100 0.000 1.300 213 G CA -0.732 44.342 45.100 -0.043 0.000 0.843 213 G HN 0.606 nan 8.290 nan 0.000 0.527 214 N N -0.559 118.053 118.700 -0.148 0.000 2.295 214 N HA 0.160 4.906 4.740 0.009 0.000 0.221 214 N C 0.665 176.048 175.510 -0.211 0.000 1.129 214 N CA -0.003 52.965 53.050 -0.137 0.000 0.836 214 N CB 0.016 38.436 38.487 -0.111 0.000 1.040 214 N HN 0.338 nan 8.380 nan 0.000 0.494 215 L N 0.193 121.197 121.223 -0.364 0.000 2.959 215 L HA 0.227 4.572 4.340 0.009 0.000 0.259 215 L C -0.059 176.617 176.870 -0.322 0.000 1.185 215 L CA -0.143 54.474 54.840 -0.371 0.000 0.998 215 L CB 0.206 42.005 42.059 -0.434 0.000 1.337 215 L HN 0.089 nan 8.230 nan 0.000 0.555 216 Y N -0.745 119.535 120.300 -0.034 0.000 2.507 216 Y HA 0.316 4.871 4.550 0.008 0.000 0.254 216 Y C 2.141 178.067 175.900 0.043 0.000 1.171 216 Y CA -0.387 57.706 58.100 -0.011 0.000 1.238 216 Y CB -0.306 38.123 38.460 -0.051 0.000 1.148 216 Y HN 0.080 nan 8.280 nan 0.000 0.525 217 G N 2.043 110.910 108.800 0.112 0.000 2.529 217 G HA2 -0.267 3.698 3.960 0.009 0.000 0.219 217 G HA3 -0.267 3.698 3.960 0.009 0.000 0.219 217 G C -0.551 174.372 174.900 0.038 0.000 1.177 217 G CA 1.086 46.222 45.100 0.061 0.000 0.773 217 G HN 0.281 nan 8.290 nan 0.000 0.573 218 P HA 0.015 nan 4.420 nan 0.000 0.222 218 P C 1.467 178.719 177.300 -0.080 0.000 1.153 218 P CA 0.327 63.405 63.100 -0.038 0.000 0.798 218 P CB -0.090 31.593 31.700 -0.028 0.000 0.796 219 F N 0.927 120.807 119.950 -0.116 0.000 2.234 219 F HA -0.068 4.465 4.527 0.010 0.000 0.299 219 F C 2.027 177.715 175.800 -0.186 0.000 1.087 219 F CA 1.188 59.092 58.000 -0.160 0.000 1.340 219 F CB -0.174 38.806 39.000 -0.034 0.000 1.031 219 F HN -0.286 nan 8.300 nan 0.000 0.500 220 R N 0.178 120.651 120.500 -0.045 0.000 2.120 220 R HA -0.142 4.203 4.340 0.009 0.000 0.234 220 R C 1.642 177.775 176.300 -0.278 0.000 1.123 220 R CA 1.558 57.574 56.100 -0.140 0.000 0.975 220 R CB -0.489 29.809 30.300 -0.004 0.000 0.866 220 R HN 0.288 nan 8.270 nan 0.000 0.446 221 D N 0.353 120.593 120.400 -0.266 0.000 2.149 221 D HA -0.056 4.589 4.640 0.009 0.000 0.201 221 D C 1.716 177.778 176.300 -0.396 0.000 0.972 221 D CA 1.343 55.180 54.000 -0.272 0.000 0.835 221 D CB -0.101 40.569 40.800 -0.217 0.000 0.966 221 D HN 0.215 nan 8.370 nan 0.000 0.476 222 A N 0.154 122.617 122.820 -0.595 0.000 2.014 222 A HA 0.208 4.533 4.320 0.009 0.000 0.218 222 A C 1.969 179.049 177.584 -0.840 0.000 1.163 222 A CA 1.621 53.138 52.037 -0.867 0.000 0.652 222 A CB -0.071 18.079 19.000 -1.416 0.000 0.808 222 A HN 0.203 nan 8.150 nan 0.000 0.449 223 A N -2.382 119.959 122.820 -0.798 0.000 2.431 223 A HA 0.394 4.719 4.320 0.009 0.000 0.239 223 A C 0.936 178.298 177.584 -0.371 0.000 1.230 223 A CA 0.532 52.240 52.037 -0.547 0.000 0.928 223 A CB -0.939 17.616 19.000 -0.742 0.000 1.006 223 A HN 0.894 nan 8.150 nan 0.000 0.520 224 C N 0.035 119.132 119.300 -0.339 0.000 3.886 224 C HA -0.151 4.314 4.460 0.009 0.000 0.295 224 C C 1.844 176.722 174.990 -0.187 0.000 1.411 224 C CA 0.835 59.718 59.018 -0.225 0.000 2.059 224 C CB -3.136 24.495 27.740 -0.182 0.000 1.329 224 C HN 0.612 nan 8.230 nan 0.000 0.670 225 S N -0.599 114.988 115.700 -0.188 0.000 2.517 225 S HA 0.415 4.890 4.470 0.009 0.000 0.214 225 S C 1.336 175.899 174.600 -0.062 0.000 0.991 225 S CA 0.649 58.783 58.200 -0.109 0.000 0.906 225 S CB 0.068 63.235 63.200 -0.055 0.000 0.789 225 S HN 1.148 nan 8.310 nan 0.000 0.513 226 A N 3.787 126.564 122.820 -0.071 0.000 2.567 226 A HA 0.345 4.670 4.320 0.009 0.000 0.240 226 A C -2.065 175.469 177.584 -0.084 0.000 1.053 226 A CA -0.689 51.314 52.037 -0.057 0.000 0.755 226 A CB -0.250 18.718 19.000 -0.055 0.000 0.978 226 A HN 0.353 nan 8.150 nan 0.000 0.507 227 P HA 0.300 nan 4.420 nan 0.000 0.274 227 P C -0.506 176.694 177.300 -0.167 0.000 1.256 227 P CA -0.388 62.556 63.100 -0.259 0.000 0.795 227 P CB 0.932 32.366 31.700 -0.444 0.000 1.038 228 S N 1.632 117.227 115.700 -0.175 0.000 2.774 228 S HA 0.385 4.860 4.470 0.009 0.000 0.297 228 S C -0.188 174.455 174.600 0.072 0.000 1.143 228 S CA -0.207 57.976 58.200 -0.028 0.000 1.090 228 S CB -0.573 62.641 63.200 0.024 0.000 1.019 228 S HN 0.713 nan 8.310 nan 0.000 0.482 229 N N 2.150 120.930 118.700 0.132 0.000 3.840 229 N HA -0.111 4.634 4.740 0.009 0.000 0.256 229 N C 0.072 175.776 175.510 0.323 0.000 1.132 229 N CA 1.014 54.211 53.050 0.245 0.000 0.740 229 N CB -1.138 37.548 38.487 0.333 0.000 1.285 229 N HN 1.159 nan 8.380 nan 0.000 0.587 230 G N 0.176 109.087 108.800 0.186 0.000 2.527 230 G HA2 -0.239 3.726 3.960 0.009 0.000 0.227 230 G HA3 -0.239 3.726 3.960 0.009 0.000 0.227 230 G C -0.909 174.095 174.900 0.173 0.000 1.291 230 G CA 0.219 45.414 45.100 0.159 0.000 0.904 230 G HN 0.369 nan 8.290 nan 0.000 0.577 231 D N 0.364 120.852 120.400 0.146 0.000 2.387 231 D HA 0.543 5.188 4.640 0.009 0.000 0.251 231 D C 1.157 177.540 176.300 0.137 0.000 1.141 231 D CA -0.407 53.655 54.000 0.104 0.000 0.987 231 D CB 0.657 41.486 40.800 0.048 0.000 1.116 231 D HN 0.500 nan 8.370 nan 0.000 0.491 232 R N 0.182 120.677 120.500 -0.008 0.000 2.546 232 R HA 0.104 4.449 4.340 0.009 0.000 0.320 232 R C 0.888 176.890 176.300 -0.497 0.000 1.021 232 R CA -0.146 55.779 56.100 -0.290 0.000 1.088 232 R CB 0.403 30.510 30.300 -0.322 0.000 1.278 232 R HN 0.284 nan 8.270 nan 0.000 0.557 233 K N -0.074 120.213 120.400 -0.189 0.000 2.515 233 K HA -0.036 4.289 4.320 0.009 0.000 0.196 233 K C 1.347 177.888 176.600 -0.100 0.000 1.038 233 K CA 0.627 56.839 56.287 -0.125 0.000 0.967 233 K CB 0.026 32.507 32.500 -0.032 0.000 0.780 233 K HN 0.122 nan 8.250 nan 0.000 0.483 234 C N 0.156 119.419 119.300 -0.061 0.000 2.512 234 C HA 0.013 4.478 4.460 0.009 0.000 0.276 234 C C 1.998 177.080 174.990 0.153 0.000 1.368 234 C CA -0.057 59.015 59.018 0.089 0.000 1.755 234 C CB -0.493 27.343 27.740 0.161 0.000 2.008 234 C HN 0.583 nan 8.230 nan 0.000 0.511 235 Y N -0.966 119.319 120.300 -0.025 0.000 2.535 235 Y HA 0.377 4.931 4.550 0.008 0.000 0.264 235 Y C 1.044 176.913 175.900 -0.052 0.000 1.087 235 Y CA -0.551 57.526 58.100 -0.038 0.000 1.285 235 Y CB -1.204 37.231 38.460 -0.042 0.000 1.200 235 Y HN 0.149 nan 8.280 nan 0.000 0.514 236 Q N 1.811 121.359 119.800 -0.421 0.000 2.327 236 Q HA 0.327 4.673 4.340 0.009 0.000 0.254 236 Q C -0.516 175.380 176.000 -0.173 0.000 0.952 236 Q CA -0.365 55.282 55.803 -0.260 0.000 0.884 236 Q CB 1.216 29.790 28.738 -0.273 0.000 1.224 236 Q HN 0.309 nan 8.270 nan 0.000 0.422 237 L N 4.712 125.798 121.223 -0.229 0.000 2.490 237 L HA 0.147 4.492 4.340 0.009 0.000 0.274 237 L C -1.994 174.860 176.870 -0.028 0.000 1.201 237 L CA -1.777 52.920 54.840 -0.238 0.000 0.869 237 L CB -0.140 41.512 42.059 -0.678 0.000 1.123 237 L HN 0.380 nan 8.230 nan 0.000 0.484 238 P HA 0.135 nan 4.420 nan 0.000 0.271 238 P C -2.176 175.338 177.300 0.358 0.000 1.218 238 P CA -1.507 61.688 63.100 0.158 0.000 0.780 238 P CB 0.158 31.925 31.700 0.111 0.000 0.901 239 P HA -0.181 nan 4.420 nan 0.000 0.216 239 P C 1.142 178.623 177.300 0.302 0.000 1.150 239 P CA 2.013 65.348 63.100 0.392 0.000 0.843 239 P CB -0.333 31.516 31.700 0.248 0.000 0.787 240 A N -0.644 122.305 122.820 0.216 0.000 2.208 240 A HA 0.216 4.541 4.320 0.009 0.000 0.209 240 A C 1.655 179.355 177.584 0.194 0.000 1.161 240 A CA 0.600 52.733 52.037 0.159 0.000 0.782 240 A CB -1.170 17.892 19.000 0.104 0.000 0.816 240 A HN 0.233 nan 8.150 nan 0.000 0.477 241 G N 0.160 109.118 108.800 0.264 0.000 2.924 241 G HA2 0.217 4.182 3.960 0.009 0.000 0.273 241 G HA3 0.217 4.182 3.960 0.009 0.000 0.273 241 G C 0.845 175.905 174.900 0.266 0.000 0.734 241 G CA 0.074 45.307 45.100 0.221 0.000 2.065 241 G HN 0.564 nan 8.290 nan 0.000 0.580 242 R N 1.038 121.666 120.500 0.214 0.000 2.119 242 R HA 0.001 4.347 4.340 0.009 0.000 0.222 242 R C 2.353 178.737 176.300 0.140 0.000 1.088 242 R CA 1.327 57.550 56.100 0.205 0.000 0.984 242 R CB -0.262 30.128 30.300 0.149 0.000 0.884 242 R HN 0.412 nan 8.270 nan 0.000 0.447 243 G N 1.325 110.186 108.800 0.101 0.000 2.402 243 G HA2 -0.183 3.782 3.960 0.009 0.000 0.216 243 G HA3 -0.183 3.782 3.960 0.009 0.000 0.216 243 G C 1.459 176.393 174.900 0.055 0.000 1.162 243 G CA 0.396 45.537 45.100 0.069 0.000 0.777 243 G HN 0.210 nan 8.290 nan 0.000 0.539 244 L N 0.665 121.919 121.223 0.051 0.000 2.046 244 L HA -0.039 4.306 4.340 0.009 0.000 0.208 244 L C 3.402 180.269 176.870 -0.006 0.000 1.077 244 L CA 1.062 55.911 54.840 0.015 0.000 0.747 244 L CB -0.333 41.725 42.059 -0.001 0.000 0.896 244 L HN 0.299 nan 8.230 nan 0.000 0.432 245 A N -0.005 122.821 122.820 0.010 0.000 1.933 245 A HA -0.205 4.120 4.320 0.009 0.000 0.218 245 A C 2.359 179.968 177.584 0.043 0.000 1.175 245 A CA 1.479 53.511 52.037 -0.008 0.000 0.628 245 A CB -0.450 18.633 19.000 0.137 0.000 0.814 245 A HN 0.330 nan 8.150 nan 0.000 0.444 246 R N -0.835 119.706 120.500 0.068 0.000 2.092 246 R HA -0.039 4.306 4.340 0.009 0.000 0.231 246 R C 2.354 178.676 176.300 0.037 0.000 1.119 246 R CA 1.437 57.573 56.100 0.059 0.000 0.970 246 R CB -0.231 30.107 30.300 0.063 0.000 0.864 246 R HN 0.470 nan 8.270 nan 0.000 0.440 247 R N 0.016 120.532 120.500 0.027 0.000 2.148 247 R HA 0.040 4.385 4.340 0.009 0.000 0.223 247 R C 2.134 178.440 176.300 0.009 0.000 1.088 247 R CA 0.988 57.098 56.100 0.018 0.000 0.985 247 R CB -0.069 30.240 30.300 0.015 0.000 0.880 247 R HN 0.173 nan 8.270 nan 0.000 0.451 248 A N 0.836 123.656 122.820 0.000 0.000 2.014 248 A HA -0.043 4.282 4.320 0.009 0.000 0.218 248 A C 2.011 179.598 177.584 0.005 0.000 1.163 248 A CA 0.858 52.891 52.037 -0.008 0.000 0.652 248 A CB -0.212 18.766 19.000 -0.037 0.000 0.808 248 A HN 0.146 nan 8.150 nan 0.000 0.449 249 L N -0.752 120.480 121.223 0.015 0.000 2.109 249 L HA -0.120 4.225 4.340 0.009 0.000 0.207 249 L C 2.582 179.464 176.870 0.019 0.000 1.086 249 L CA 1.599 56.454 54.840 0.024 0.000 0.760 249 L CB -0.375 41.707 42.059 0.038 0.000 0.910 249 L HN 0.595 nan 8.230 nan 0.000 0.437 250 E N 0.779 120.990 120.200 0.018 0.000 2.072 250 E HA -0.275 4.081 4.350 0.009 0.000 0.191 250 E C 2.341 178.946 176.600 0.008 0.000 0.985 250 E CA 1.010 57.418 56.400 0.014 0.000 0.801 250 E CB 0.039 29.748 29.700 0.015 0.000 0.750 250 E HN 0.333 nan 8.360 nan 0.000 0.452 251 R N 0.544 121.049 120.500 0.007 0.000 2.082 251 R HA -0.183 4.162 4.340 0.009 0.000 0.234 251 R C 1.760 178.061 176.300 0.002 0.000 1.136 251 R CA 2.243 58.345 56.100 0.004 0.000 0.935 251 R CB -0.332 29.971 30.300 0.004 0.000 0.842 251 R HN 0.138 nan 8.270 nan 0.000 0.430 252 D N 0.363 120.766 120.400 0.005 0.000 2.123 252 D HA -0.226 4.420 4.640 0.009 0.000 0.196 252 D C 1.866 178.164 176.300 -0.003 0.000 0.992 252 D CA 1.562 55.565 54.000 0.005 0.000 0.833 252 D CB -0.210 40.600 40.800 0.016 0.000 0.954 252 D HN 0.336 nan 8.370 nan 0.000 0.455 253 M N 0.013 119.612 119.600 -0.002 0.000 2.132 253 M HA -0.171 4.315 4.480 0.009 0.000 0.263 253 M C 2.204 178.495 176.300 -0.014 0.000 1.065 253 M CA 1.211 56.504 55.300 -0.011 0.000 1.122 253 M CB 0.018 32.616 32.600 -0.003 0.000 1.365 253 M HN -0.076 nan 8.290 nan 0.000 0.411 254 S N 0.300 115.996 115.700 -0.007 0.000 2.382 254 S HA -0.165 4.311 4.470 0.009 0.000 0.228 254 S C 1.375 175.968 174.600 -0.011 0.000 1.027 254 S CA 1.488 59.683 58.200 -0.007 0.000 0.991 254 S CB -0.386 62.812 63.200 -0.003 0.000 0.823 254 S HN 0.607 nan 8.310 nan 0.000 0.469 255 E N -0.389 119.805 120.200 -0.011 0.000 2.512 255 E HA 0.194 4.549 4.350 0.009 0.000 0.195 255 E C 1.168 177.756 176.600 -0.020 0.000 1.083 255 E CA 0.352 56.745 56.400 -0.012 0.000 0.873 255 E CB -0.023 29.672 29.700 -0.008 0.000 0.897 255 E HN 0.678 nan 8.360 nan 0.000 0.514 256 G N 0.800 109.583 108.800 -0.029 0.000 2.205 256 G HA2 -0.220 3.745 3.960 0.009 0.000 0.180 256 G HA3 -0.220 3.745 3.960 0.009 0.000 0.180 256 G C 0.402 175.257 174.900 -0.075 0.000 1.004 256 G CA -0.260 44.813 45.100 -0.045 0.000 0.670 256 G HN 0.413 nan 8.290 nan 0.000 0.496 257 A N 0.595 123.376 122.820 -0.066 0.000 2.511 257 A HA 0.490 4.815 4.320 0.009 0.000 0.242 257 A C 1.071 178.550 177.584 -0.175 0.000 1.069 257 A CA 1.014 52.993 52.037 -0.098 0.000 0.763 257 A CB 0.237 19.212 19.000 -0.042 0.000 1.001 257 A HN 0.229 nan 8.150 nan 0.000 0.498 258 D N 1.319 121.501 120.400 -0.362 0.000 2.354 258 D HA 0.217 4.862 4.640 0.009 0.000 0.209 258 D C 0.800 176.853 176.300 -0.411 0.000 1.015 258 D CA 1.463 55.127 54.000 -0.559 0.000 0.867 258 D CB 0.575 40.660 40.800 -1.192 0.000 0.933 258 D HN 0.736 nan 8.370 nan 0.000 0.520 259 G N 0.101 108.788 108.800 -0.188 0.000 2.646 259 G HA2 0.505 4.470 3.960 0.009 0.000 0.291 259 G HA3 0.505 4.470 3.960 0.009 0.000 0.291 259 G C -1.480 173.481 174.900 0.102 0.000 1.445 259 G CA -0.511 44.676 45.100 0.147 0.000 0.814 259 G HN -0.104 nan 8.290 nan 0.000 0.495 260 I N 0.303 120.923 120.570 0.084 0.000 2.785 260 I HA 0.558 4.734 4.170 0.009 0.000 0.302 260 I C -0.545 175.576 176.117 0.007 0.000 1.069 260 I CA -0.827 60.499 61.300 0.043 0.000 1.045 260 I CB 2.157 40.181 38.000 0.039 0.000 1.236 260 I HN 0.337 nan 8.210 nan 0.000 0.429 261 I N 3.922 124.473 120.570 -0.033 0.000 2.530 261 I HA 0.441 4.616 4.170 0.009 0.000 0.297 261 I C -0.614 175.504 176.117 0.001 0.000 1.011 261 I CA -0.898 60.349 61.300 -0.089 0.000 1.107 261 I CB 2.518 40.326 38.000 -0.320 0.000 1.285 261 I HN 0.088 nan 8.210 nan 0.000 0.436 262 V N 6.014 125.946 119.914 0.030 0.000 2.459 262 V HA 0.488 4.614 4.120 0.009 0.000 0.295 262 V C -0.286 175.887 176.094 0.131 0.000 1.029 262 V CA -0.566 61.799 62.300 0.109 0.000 0.874 262 V CB 1.762 33.660 31.823 0.125 0.000 0.985 262 V HN 0.670 nan 8.190 nan 0.000 0.438 263 K N 6.708 127.216 120.400 0.179 0.000 2.656 263 K HA 0.481 4.806 4.320 0.009 0.000 0.253 263 K C -3.087 173.578 176.600 0.110 0.000 1.002 263 K CA -1.297 55.090 56.287 0.167 0.000 0.880 263 K CB 3.029 35.650 32.500 0.202 0.000 1.232 263 K HN 0.345 nan 8.250 nan 0.000 0.456 264 P HA 0.197 nan 4.420 nan 0.000 0.297 264 P C 0.021 177.476 177.300 0.258 0.000 1.303 264 P CA -0.333 62.851 63.100 0.140 0.000 0.753 264 P CB 0.801 32.591 31.700 0.149 0.000 1.281 265 S N -2.640 113.235 115.700 0.292 0.000 2.826 265 S HA -0.001 4.474 4.470 0.009 0.000 0.193 265 S C 1.872 176.712 174.600 0.401 0.000 0.838 265 S CA 0.706 59.032 58.200 0.211 0.000 0.844 265 S CB -1.684 61.382 63.200 -0.224 0.000 0.816 265 S HN 0.283 nan 8.310 nan 0.000 0.626 266 T N 2.169 117.069 114.554 0.576 0.000 2.699 266 T HA -0.023 4.332 4.350 0.009 0.000 0.268 266 T C 1.183 175.929 174.700 0.077 0.000 1.036 266 T CA 1.785 64.114 62.100 0.382 0.000 1.147 266 T CB -0.679 68.398 68.868 0.348 0.000 0.862 266 T HN 0.354 nan 8.240 nan 0.000 0.446 267 F N -0.357 119.640 119.950 0.079 0.000 2.699 267 F HA 0.132 4.664 4.527 0.009 0.000 0.298 267 F C 0.650 176.001 175.800 -0.748 0.000 1.154 267 F CA 0.263 58.117 58.000 -0.244 0.000 1.457 267 F CB -0.189 38.682 39.000 -0.215 0.000 1.106 267 F HN 0.235 nan 8.300 nan 0.000 0.585 268 Y N -1.470 118.864 120.300 0.056 0.000 2.696 268 Y HA 0.278 4.832 4.550 0.007 0.000 0.255 268 Y C 1.199 177.106 175.900 0.011 0.000 1.103 268 Y CA -0.515 57.549 58.100 -0.061 0.000 1.126 268 Y CB -0.408 37.965 38.460 -0.146 0.000 1.197 268 Y HN -0.087 nan 8.280 nan 0.000 0.574 269 L N 0.423 121.689 121.223 0.072 0.000 2.131 269 L HA -0.221 4.124 4.340 0.009 0.000 0.210 269 L C 2.061 178.972 176.870 0.068 0.000 1.092 269 L CA 1.689 56.587 54.840 0.096 0.000 0.759 269 L CB -0.183 41.919 42.059 0.072 0.000 0.903 269 L HN 0.417 nan 8.230 nan 0.000 0.435 270 D N 0.208 120.623 120.400 0.026 0.000 2.219 270 D HA -0.188 4.457 4.640 0.009 0.000 0.205 270 D C 2.005 178.353 176.300 0.079 0.000 0.970 270 D CA 0.971 54.992 54.000 0.035 0.000 0.851 270 D CB -0.133 40.671 40.800 0.006 0.000 0.943 270 D HN 0.266 nan 8.370 nan 0.000 0.488 271 I N 0.622 121.265 120.570 0.120 0.000 2.546 271 I HA -0.092 4.083 4.170 0.009 0.000 0.255 271 I C 2.525 178.735 176.117 0.155 0.000 1.163 271 I CA 0.578 61.987 61.300 0.182 0.000 1.457 271 I CB -0.674 37.509 38.000 0.305 0.000 1.092 271 I HN 0.034 nan 8.210 nan 0.000 0.434 272 M N -0.065 119.617 119.600 0.136 0.000 2.254 272 M HA -0.185 4.300 4.480 0.009 0.000 0.265 272 M C 2.303 178.653 176.300 0.084 0.000 1.066 272 M CA 1.232 56.598 55.300 0.109 0.000 1.123 272 M CB -0.191 32.475 32.600 0.110 0.000 1.388 272 M HN 0.044 nan 8.290 nan 0.000 0.425 273 R N 0.970 121.517 120.500 0.078 0.000 2.075 273 R HA -0.120 4.225 4.340 0.009 0.000 0.232 273 R C 1.440 177.774 176.300 0.058 0.000 1.126 273 R CA 1.823 57.958 56.100 0.058 0.000 0.963 273 R CB -0.808 29.520 30.300 0.047 0.000 0.858 273 R HN 0.280 nan 8.270 nan 0.000 0.435 274 D N 0.161 120.603 120.400 0.070 0.000 2.097 274 D HA -0.115 4.531 4.640 0.009 0.000 0.195 274 D C 1.629 177.967 176.300 0.064 0.000 0.989 274 D CA 1.848 55.889 54.000 0.068 0.000 0.827 274 D CB -0.293 40.561 40.800 0.089 0.000 0.966 274 D HN 0.379 nan 8.370 nan 0.000 0.456 275 A N 0.957 123.822 122.820 0.074 0.000 2.019 275 A HA -0.160 4.165 4.320 0.009 0.000 0.219 275 A C 2.283 179.897 177.584 0.050 0.000 1.164 275 A CA 2.035 54.110 52.037 0.064 0.000 0.644 275 A CB -0.510 18.534 19.000 0.073 0.000 0.805 275 A HN 0.315 nan 8.150 nan 0.000 0.449 276 S N -0.384 115.346 115.700 0.049 0.000 2.447 276 S HA -0.109 4.366 4.470 0.009 0.000 0.233 276 S C 1.443 176.063 174.600 0.033 0.000 1.006 276 S CA 1.258 59.482 58.200 0.039 0.000 0.957 276 S CB -0.167 63.057 63.200 0.039 0.000 0.773 276 S HN 0.612 nan 8.310 nan 0.000 0.507 277 E N 1.140 121.360 120.200 0.034 0.000 2.162 277 E HA 0.243 4.598 4.350 0.009 0.000 0.193 277 E C 2.123 178.740 176.600 0.027 0.000 0.953 277 E CA 0.452 56.869 56.400 0.028 0.000 0.849 277 E CB -0.450 29.267 29.700 0.028 0.000 0.810 277 E HN 0.528 nan 8.360 nan 0.000 0.470 278 I N 0.916 121.505 120.570 0.032 0.000 2.179 278 I HA -0.201 3.975 4.170 0.009 0.000 0.242 278 I C 1.310 177.442 176.117 0.025 0.000 1.088 278 I CA 0.909 62.226 61.300 0.029 0.000 1.357 278 I CB 0.041 38.061 38.000 0.035 0.000 1.051 278 I HN 0.014 nan 8.210 nan 0.000 0.409 279 C N 1.785 121.101 119.300 0.028 0.000 2.352 279 C HA 0.132 4.597 4.460 0.009 0.000 0.321 279 C C 2.064 177.068 174.990 0.024 0.000 1.407 279 C CA -0.944 58.088 59.018 0.024 0.000 1.783 279 C CB -1.658 26.099 27.740 0.028 0.000 2.698 279 C HN 0.459 nan 8.230 nan 0.000 0.555 280 K N 0.345 120.758 120.400 0.022 0.000 2.218 280 K HA -0.171 4.154 4.320 0.009 0.000 0.205 280 K C 0.556 177.167 176.600 0.018 0.000 1.046 280 K CA 1.655 57.954 56.287 0.020 0.000 0.933 280 K CB -0.073 32.437 32.500 0.017 0.000 0.728 280 K HN 0.375 nan 8.250 nan 0.000 0.454 281 D N 0.679 121.089 120.400 0.016 0.000 2.339 281 D HA 0.166 4.811 4.640 0.009 0.000 0.217 281 D C 0.382 176.694 176.300 0.019 0.000 1.050 281 D CA 0.328 54.336 54.000 0.014 0.000 0.856 281 D CB 0.250 41.055 40.800 0.009 0.000 0.922 281 D HN 0.216 nan 8.370 nan 0.000 0.518 282 L N 0.454 121.692 121.223 0.025 0.000 2.319 282 L HA 0.434 4.779 4.340 0.009 0.000 0.267 282 L C -2.429 174.475 176.870 0.055 0.000 1.011 282 L CA -2.242 52.621 54.840 0.038 0.000 0.818 282 L CB 1.754 43.828 42.059 0.025 0.000 1.316 282 L HN -0.430 nan 8.230 nan 0.000 0.432 283 P HA 0.237 nan 4.420 nan 0.000 0.271 283 P C -0.877 176.460 177.300 0.062 0.000 1.220 283 P CA 0.274 63.419 63.100 0.075 0.000 0.768 283 P CB 0.532 32.304 31.700 0.120 0.000 0.848 284 I N 3.092 123.679 120.570 0.028 0.000 2.437 284 I HA 0.362 4.537 4.170 0.009 0.000 0.298 284 I C 0.037 176.144 176.117 -0.016 0.000 0.984 284 I CA -0.490 60.821 61.300 0.018 0.000 1.214 284 I CB 1.395 39.410 38.000 0.025 0.000 1.365 284 I HN 0.336 nan 8.210 nan 0.000 0.469 285 C N 5.672 124.949 119.300 -0.039 0.000 2.498 285 C HA 0.874 5.339 4.460 0.009 0.000 0.316 285 C C 0.111 175.026 174.990 -0.124 0.000 1.209 285 C CA -0.331 58.629 59.018 -0.098 0.000 1.518 285 C CB 0.523 28.188 27.740 -0.125 0.000 2.147 285 C HN 0.854 nan 8.230 nan 0.000 0.483 286 A N 4.341 127.035 122.820 -0.210 0.000 2.306 286 A HA 0.652 4.977 4.320 0.009 0.000 0.314 286 A C -1.458 175.948 177.584 -0.297 0.000 1.164 286 A CA -0.279 51.565 52.037 -0.321 0.000 0.822 286 A CB 0.513 19.073 19.000 -0.733 0.000 1.130 286 A HN 0.988 nan 8.150 nan 0.000 0.496 287 Y N 2.327 122.469 120.300 -0.264 0.000 2.369 287 Y HA 0.239 4.794 4.550 0.008 0.000 0.337 287 Y C 0.255 176.106 175.900 -0.083 0.000 0.961 287 Y CA -0.635 57.374 58.100 -0.152 0.000 1.186 287 Y CB 0.502 38.937 38.460 -0.041 0.000 1.139 287 Y HN 0.758 nan 8.280 nan 0.000 0.494 288 H N 6.967 126.092 119.070 0.091 0.000 3.067 288 H HA 0.342 4.903 4.556 0.008 0.000 0.265 288 H C -0.064 175.557 175.328 0.489 0.000 1.234 288 H CA -0.503 55.686 56.048 0.235 0.000 1.452 288 H CB 0.217 30.139 29.762 0.266 0.000 1.527 288 H HN 0.639 nan 8.280 nan 0.000 0.486 289 V N 3.061 123.158 119.914 0.305 0.000 3.032 289 V HA -0.092 4.033 4.120 0.009 0.000 0.307 289 V C 1.544 177.838 176.094 0.333 0.000 1.097 289 V CA 0.512 62.971 62.300 0.265 0.000 1.191 289 V CB 1.059 32.921 31.823 0.065 0.000 0.964 289 V HN 0.872 nan 8.190 nan 0.000 0.494 290 S N 2.685 118.649 115.700 0.440 0.000 2.372 290 S HA -0.150 4.325 4.470 0.009 0.000 0.227 290 S C 1.833 176.563 174.600 0.216 0.000 1.044 290 S CA 1.657 60.047 58.200 0.316 0.000 1.050 290 S CB -1.430 61.901 63.200 0.217 0.000 0.901 290 S HN 1.637 nan 8.310 nan 0.000 0.447 291 G N 0.783 109.647 108.800 0.106 0.000 2.464 291 G HA2 0.022 3.988 3.960 0.009 0.000 0.217 291 G HA3 0.022 3.988 3.960 0.009 0.000 0.217 291 G C 1.359 176.285 174.900 0.042 0.000 1.138 291 G CA 0.485 45.603 45.100 0.031 0.000 0.793 291 G HN 0.656 nan 8.290 nan 0.000 0.539 292 E N -0.773 119.458 120.200 0.051 0.000 2.152 292 E HA -0.066 4.289 4.350 0.009 0.000 0.192 292 E C 1.931 178.619 176.600 0.147 0.000 0.983 292 E CA 0.419 56.887 56.400 0.113 0.000 0.818 292 E CB -0.155 29.619 29.700 0.124 0.000 0.758 292 E HN 0.531 nan 8.360 nan 0.000 0.467 293 Y N 1.242 121.512 120.300 -0.049 0.000 2.163 293 Y HA -0.169 4.386 4.550 0.008 0.000 0.288 293 Y C 2.142 178.212 175.900 0.284 0.000 1.136 293 Y CA 1.601 59.811 58.100 0.183 0.000 1.147 293 Y CB -0.347 38.303 38.460 0.317 0.000 0.987 293 Y HN -0.034 nan 8.280 nan 0.000 0.509 294 A N 0.327 123.208 122.820 0.102 0.000 2.119 294 A HA -0.084 4.241 4.320 0.009 0.000 0.216 294 A C 2.345 179.957 177.584 0.046 0.000 1.152 294 A CA 1.184 53.215 52.037 -0.011 0.000 0.708 294 A CB -0.921 18.088 19.000 0.015 0.000 0.805 294 A HN 0.707 nan 8.150 nan 0.000 0.460 295 M N -0.704 118.947 119.600 0.086 0.000 2.254 295 M HA 0.016 4.501 4.480 0.009 0.000 0.265 295 M C 1.466 177.830 176.300 0.106 0.000 1.066 295 M CA 1.462 56.819 55.300 0.095 0.000 1.123 295 M CB -0.224 32.452 32.600 0.126 0.000 1.388 295 M HN 0.339 nan 8.290 nan 0.000 0.425 296 L N -0.705 120.594 121.223 0.126 0.000 2.109 296 L HA -0.188 4.157 4.340 0.009 0.000 0.207 296 L C 2.612 179.474 176.870 -0.013 0.000 1.086 296 L CA 0.881 55.774 54.840 0.089 0.000 0.760 296 L CB -1.172 40.982 42.059 0.159 0.000 0.910 296 L HN 0.445 nan 8.230 nan 0.000 0.437 297 H N -0.336 118.702 119.070 -0.054 0.000 2.395 297 H HA -0.023 4.538 4.556 0.009 0.000 0.299 297 H C 2.189 177.496 175.328 -0.034 0.000 1.070 297 H CA 1.391 57.392 56.048 -0.078 0.000 1.356 297 H CB 0.326 29.975 29.762 -0.188 0.000 1.401 297 H HN 0.320 nan 8.280 nan 0.000 0.524 298 A N 0.891 123.768 122.820 0.095 0.000 1.872 298 A HA -0.001 4.324 4.320 0.009 0.000 0.214 298 A C 2.666 180.277 177.584 0.045 0.000 1.187 298 A CA 1.383 53.455 52.037 0.058 0.000 0.614 298 A CB -0.767 18.258 19.000 0.041 0.000 0.826 298 A HN 0.397 nan 8.150 nan 0.000 0.442 299 A N -0.071 122.775 122.820 0.044 0.000 1.940 299 A HA 0.135 4.460 4.320 0.009 0.000 0.219 299 A C 2.456 180.054 177.584 0.023 0.000 1.176 299 A CA 2.147 54.205 52.037 0.035 0.000 0.631 299 A CB -0.907 18.119 19.000 0.044 0.000 0.814 299 A HN 1.000 nan 8.150 nan 0.000 0.446 300 A N 0.807 123.638 122.820 0.018 0.000 1.873 300 A HA -0.148 4.177 4.320 0.009 0.000 0.215 300 A C 1.938 179.536 177.584 0.022 0.000 1.186 300 A CA 1.530 53.571 52.037 0.006 0.000 0.616 300 A CB -0.628 18.357 19.000 -0.025 0.000 0.823 300 A HN 0.762 nan 8.150 nan 0.000 0.442 301 E N -0.425 119.799 120.200 0.040 0.000 2.338 301 E HA -0.181 4.174 4.350 0.009 0.000 0.197 301 E C 1.591 178.207 176.600 0.027 0.000 1.007 301 E CA 1.376 57.800 56.400 0.041 0.000 0.849 301 E CB -0.180 29.550 29.700 0.051 0.000 0.774 301 E HN 0.457 nan 8.360 nan 0.000 0.506 302 K N 0.382 120.796 120.400 0.023 0.000 2.400 302 K HA 0.069 4.394 4.320 0.009 0.000 0.194 302 K C 1.174 177.782 176.600 0.013 0.000 1.033 302 K CA 0.913 57.210 56.287 0.017 0.000 1.021 302 K CB 0.193 32.704 32.500 0.018 0.000 0.808 302 K HN 0.288 nan 8.250 nan 0.000 0.505 303 G N -0.690 108.117 108.800 0.011 0.000 2.175 303 G HA2 -0.265 3.700 3.960 0.009 0.000 0.244 303 G HA3 -0.265 3.700 3.960 0.009 0.000 0.244 303 G C 0.896 175.797 174.900 0.003 0.000 0.982 303 G CA 0.359 45.462 45.100 0.006 0.000 0.641 303 G HN 0.126 nan 8.290 nan 0.000 0.527 304 V N -0.074 119.844 119.914 0.007 0.000 2.287 304 V HA 0.097 4.223 4.120 0.009 0.000 0.248 304 V C 1.827 177.922 176.094 0.001 0.000 1.053 304 V CA 2.492 64.796 62.300 0.007 0.000 1.027 304 V CB -0.390 31.442 31.823 0.015 0.000 0.646 304 V HN 1.473 nan 8.190 nan 0.000 0.447 305 V N -2.988 116.926 119.914 -0.000 0.000 3.182 305 V HA 0.675 4.800 4.120 0.009 0.000 0.308 305 V C -1.508 174.575 176.094 -0.018 0.000 1.240 305 V CA -1.146 61.148 62.300 -0.009 0.000 1.063 305 V CB 2.153 33.974 31.823 -0.003 0.000 1.076 305 V HN 0.170 nan 8.190 nan 0.000 0.446 306 D N 0.174 120.554 120.400 -0.033 0.000 2.349 306 D HA 0.471 5.116 4.640 0.009 0.000 0.232 306 D C 0.678 176.938 176.300 -0.066 0.000 1.071 306 D CA -0.487 53.484 54.000 -0.048 0.000 0.832 306 D CB 1.692 42.454 40.800 -0.064 0.000 1.086 306 D HN 0.707 nan 8.370 nan 0.000 0.504 307 L N 5.146 126.331 121.223 -0.063 0.000 1.980 307 L HA -0.245 4.101 4.340 0.009 0.000 0.232 307 L C 2.179 178.972 176.870 -0.128 0.000 1.092 307 L CA 2.178 56.972 54.840 -0.077 0.000 0.808 307 L CB -0.604 41.424 42.059 -0.051 0.000 0.908 307 L HN 0.641 nan 8.230 nan 0.000 0.442 308 K N -1.848 118.408 120.400 -0.240 0.000 2.089 308 K HA -0.229 4.096 4.320 0.009 0.000 0.210 308 K C 1.819 178.197 176.600 -0.369 0.000 1.048 308 K CA 2.283 58.164 56.287 -0.678 0.000 0.926 308 K CB -0.298 31.681 32.500 -0.868 0.000 0.714 308 K HN 0.576 nan 8.250 nan 0.000 0.448 309 T N 1.256 115.684 114.554 -0.211 0.000 2.643 309 T HA -0.151 4.205 4.350 0.009 0.000 0.264 309 T C 1.797 176.480 174.700 -0.029 0.000 1.045 309 T CA 1.414 63.449 62.100 -0.109 0.000 1.155 309 T CB -0.228 68.578 68.868 -0.104 0.000 0.863 309 T HN 0.195 nan 8.240 nan 0.000 0.420 310 I N 1.361 121.910 120.570 -0.037 0.000 2.614 310 I HA 0.006 4.181 4.170 0.009 0.000 0.258 310 I C 2.374 178.508 176.117 0.029 0.000 1.189 310 I CA 0.419 61.721 61.300 0.003 0.000 1.462 310 I CB -0.516 37.491 38.000 0.011 0.000 1.092 310 I HN 0.196 nan 8.210 nan 0.000 0.442 311 A N -0.448 122.367 122.820 -0.009 0.000 1.897 311 A HA -0.152 4.173 4.320 0.009 0.000 0.215 311 A C 2.117 179.724 177.584 0.039 0.000 1.181 311 A CA 1.378 53.408 52.037 -0.012 0.000 0.620 311 A CB -1.034 17.896 19.000 -0.115 0.000 0.821 311 A HN 0.387 nan 8.150 nan 0.000 0.443 312 F N -0.079 119.872 119.950 0.002 0.000 2.146 312 F HA -0.075 4.457 4.527 0.008 0.000 0.298 312 F C 2.359 178.172 175.800 0.022 0.000 1.096 312 F CA 1.757 59.812 58.000 0.092 0.000 1.275 312 F CB -0.221 38.758 39.000 -0.036 0.000 1.008 312 F HN 0.384 nan 8.300 nan 0.000 0.480 313 E N 0.202 120.486 120.200 0.142 0.000 2.038 313 E HA -0.236 4.119 4.350 0.009 0.000 0.195 313 E C 2.349 178.909 176.600 -0.067 0.000 1.000 313 E CA 1.895 58.313 56.400 0.030 0.000 0.803 313 E CB -0.154 29.548 29.700 0.002 0.000 0.750 313 E HN 0.376 nan 8.360 nan 0.000 0.448 314 S N -0.387 115.262 115.700 -0.084 0.000 2.368 314 S HA -0.212 4.263 4.470 0.009 0.000 0.225 314 S C 1.865 176.007 174.600 -0.764 0.000 1.030 314 S CA 1.455 59.487 58.200 -0.280 0.000 0.999 314 S CB -0.613 62.539 63.200 -0.079 0.000 0.844 314 S HN 0.375 nan 8.310 nan 0.000 0.459 315 H N 2.127 120.815 119.070 -0.637 0.000 2.428 315 H HA 0.070 4.631 4.556 0.009 0.000 0.296 315 H C 2.655 177.716 175.328 -0.445 0.000 1.062 315 H CA 1.796 57.426 56.048 -0.696 0.000 1.350 315 H CB -0.894 28.623 29.762 -0.408 0.000 1.403 315 H HN 0.753 nan 8.280 nan 0.000 0.533 316 T N -2.928 111.553 114.554 -0.122 0.000 3.035 316 T HA -0.017 4.338 4.350 0.009 0.000 0.268 316 T C 2.417 177.055 174.700 -0.104 0.000 1.109 316 T CA 0.764 62.836 62.100 -0.047 0.000 1.119 316 T CB -0.552 68.339 68.868 0.038 0.000 0.900 316 T HN 0.375 nan 8.240 nan 0.000 0.503 317 G N 0.861 109.517 108.800 -0.240 0.000 2.422 317 G HA2 -0.051 3.914 3.960 0.009 0.000 0.218 317 G HA3 -0.051 3.914 3.960 0.009 0.000 0.218 317 G C 1.118 175.979 174.900 -0.065 0.000 1.146 317 G CA 0.469 45.455 45.100 -0.189 0.000 0.769 317 G HN 0.466 nan 8.290 nan 0.000 0.547 318 F N 1.084 121.013 119.950 -0.036 0.000 2.102 318 F HA 0.075 4.607 4.527 0.007 0.000 0.298 318 F C 2.678 178.459 175.800 -0.032 0.000 1.105 318 F CA 0.244 58.215 58.000 -0.048 0.000 1.239 318 F CB -1.017 37.912 39.000 -0.119 0.000 0.991 318 F HN 0.029 nan 8.300 nan 0.000 0.474 319 L N -0.441 120.866 121.223 0.139 0.000 2.191 319 L HA -0.165 4.180 4.340 0.009 0.000 0.212 319 L C 2.589 179.491 176.870 0.053 0.000 1.103 319 L CA 1.243 56.128 54.840 0.074 0.000 0.769 319 L CB -0.700 41.386 42.059 0.045 0.000 0.908 319 L HN 0.142 nan 8.230 nan 0.000 0.438 320 R N 0.828 121.353 120.500 0.041 0.000 2.090 320 R HA -0.065 4.280 4.340 0.009 0.000 0.228 320 R C 2.240 178.562 176.300 0.037 0.000 1.110 320 R CA 1.141 57.257 56.100 0.027 0.000 0.973 320 R CB -0.108 30.195 30.300 0.005 0.000 0.869 320 R HN 0.284 nan 8.270 nan 0.000 0.440 321 A N -0.483 122.373 122.820 0.060 0.000 2.216 321 A HA 0.108 4.433 4.320 0.009 0.000 0.214 321 A C 1.385 179.008 177.584 0.064 0.000 1.160 321 A CA 1.228 53.306 52.037 0.067 0.000 0.725 321 A CB -0.191 18.868 19.000 0.098 0.000 0.784 321 A HN 0.633 nan 8.150 nan 0.000 0.472 322 G N -2.894 105.941 108.800 0.060 0.000 2.229 322 G HA2 0.212 4.177 3.960 0.009 0.000 0.189 322 G HA3 0.212 4.177 3.960 0.009 0.000 0.189 322 G C 0.366 175.293 174.900 0.044 0.000 1.000 322 G CA 0.056 45.184 45.100 0.047 0.000 0.663 322 G HN 1.420 nan 8.290 nan 0.000 0.493 323 A N 0.455 123.308 122.820 0.056 0.000 2.351 323 A HA 0.742 5.067 4.320 0.009 0.000 0.257 323 A C 1.257 178.853 177.584 0.020 0.000 1.087 323 A CA 0.771 52.827 52.037 0.032 0.000 0.798 323 A CB 0.304 19.319 19.000 0.024 0.000 1.033 323 A HN 1.147 nan 8.150 nan 0.000 0.488 324 R N 0.682 121.178 120.500 -0.006 0.000 2.509 324 R HA 0.457 4.802 4.340 0.009 0.000 0.297 324 R C -0.854 175.416 176.300 -0.050 0.000 0.951 324 R CA -0.096 55.993 56.100 -0.019 0.000 1.103 324 R CB -0.112 30.178 30.300 -0.017 0.000 1.283 324 R HN 0.487 nan 8.270 nan 0.000 0.534 325 L N 1.244 122.426 121.223 -0.068 0.000 2.376 325 L HA 0.641 4.986 4.340 0.009 0.000 0.258 325 L C -0.900 175.891 176.870 -0.132 0.000 1.013 325 L CA -1.303 53.471 54.840 -0.109 0.000 0.822 325 L CB 2.720 44.697 42.059 -0.137 0.000 1.388 325 L HN -0.026 nan 8.230 nan 0.000 0.413 326 I N 2.189 122.664 120.570 -0.158 0.000 2.548 326 I HA 0.385 4.560 4.170 0.009 0.000 0.287 326 I C -0.896 175.079 176.117 -0.236 0.000 1.103 326 I CA -0.281 60.894 61.300 -0.210 0.000 1.049 326 I CB 2.516 40.424 38.000 -0.154 0.000 1.232 326 I HN 0.397 nan 8.210 nan 0.000 0.429 327 I N 4.868 125.226 120.570 -0.354 0.000 2.325 327 I HA 0.397 4.572 4.170 0.009 0.000 0.291 327 I C 0.145 176.022 176.117 -0.401 0.000 1.019 327 I CA 0.139 61.156 61.300 -0.472 0.000 1.302 327 I CB 1.607 39.048 38.000 -0.932 0.000 1.401 327 I HN 0.565 nan 8.210 nan 0.000 0.485 328 T N 4.364 118.796 114.554 -0.203 0.000 2.932 328 T HA 0.343 4.699 4.350 0.009 0.000 0.318 328 T C 0.099 174.811 174.700 0.021 0.000 1.265 328 T CA -0.383 61.715 62.100 -0.003 0.000 1.036 328 T CB 0.781 69.874 68.868 0.375 0.000 1.209 328 T HN 0.354 nan 8.240 nan 0.000 0.484 329 Y N 2.803 123.222 120.300 0.197 0.000 2.578 329 Y HA 0.339 4.895 4.550 0.009 0.000 0.297 329 Y C 1.762 177.769 175.900 0.179 0.000 1.176 329 Y CA 0.176 58.323 58.100 0.079 0.000 1.315 329 Y CB -0.127 37.917 38.460 -0.693 0.000 1.031 329 Y HN 0.443 nan 8.280 nan 0.000 0.524 330 L N -0.893 120.577 121.223 0.412 0.000 2.628 330 L HA 0.174 4.519 4.340 0.009 0.000 0.229 330 L C 2.252 179.226 176.870 0.174 0.000 1.137 330 L CA 0.128 55.187 54.840 0.364 0.000 0.909 330 L CB -0.238 42.113 42.059 0.487 0.000 1.137 330 L HN 0.233 nan 8.230 nan 0.000 0.470 331 A N 1.350 124.226 122.820 0.093 0.000 1.892 331 A HA -0.157 4.168 4.320 0.009 0.000 0.218 331 A C -0.243 177.151 177.584 -0.317 0.000 1.188 331 A CA 1.742 53.717 52.037 -0.103 0.000 0.631 331 A CB -1.573 17.311 19.000 -0.192 0.000 0.822 331 A HN 0.257 nan 8.150 nan 0.000 0.447 332 P HA -0.122 nan 4.420 nan 0.000 0.215 332 P C 1.075 178.122 177.300 -0.422 0.000 1.153 332 P CA 1.561 64.385 63.100 -0.461 0.000 0.853 332 P CB -0.037 31.428 31.700 -0.392 0.000 0.788 333 E N -1.306 118.583 120.200 -0.518 0.000 2.031 333 E HA -0.151 4.204 4.350 0.009 0.000 0.193 333 E C 1.753 177.636 176.600 -1.195 0.000 0.994 333 E CA 1.251 57.004 56.400 -1.078 0.000 0.800 333 E CB -1.038 27.791 29.700 -1.451 0.000 0.752 333 E HN 0.184 nan 8.360 nan 0.000 0.447 334 F N 0.341 119.922 119.950 -0.615 0.000 2.202 334 F HA -0.113 4.420 4.527 0.010 0.000 0.301 334 F C 1.909 177.617 175.800 -0.153 0.000 1.082 334 F CA 0.870 58.730 58.000 -0.233 0.000 1.313 334 F CB -0.271 38.639 39.000 -0.150 0.000 1.024 334 F HN 0.001 nan 8.300 nan 0.000 0.495 335 L N -0.659 120.528 121.223 -0.059 0.000 2.450 335 L HA -0.200 4.145 4.340 0.009 0.000 0.224 335 L C 1.600 178.436 176.870 -0.058 0.000 1.149 335 L CA 0.848 55.654 54.840 -0.057 0.000 0.816 335 L CB -0.387 41.597 42.059 -0.125 0.000 0.932 335 L HN 0.082 nan 8.230 nan 0.000 0.449 336 D N -1.553 118.766 120.400 -0.135 0.000 2.566 336 D HA -0.089 4.556 4.640 0.009 0.000 0.253 336 D C 1.910 178.264 176.300 0.091 0.000 0.992 336 D CA 0.536 54.476 54.000 -0.099 0.000 0.940 336 D CB -0.016 40.627 40.800 -0.261 0.000 1.095 336 D HN 0.160 nan 8.370 nan 0.000 0.480 337 W N 1.684 123.023 121.300 0.065 0.000 2.342 337 W HA -0.002 4.662 4.660 0.008 0.000 0.297 337 W C 2.044 178.707 176.519 0.240 0.000 1.213 337 W CA 0.352 57.794 57.345 0.160 0.000 1.251 337 W CB -1.000 28.602 29.460 0.237 0.000 1.136 337 W HN 0.045 nan 8.180 nan 0.000 0.526 338 L N -0.230 121.269 121.223 0.460 0.000 2.362 338 L HA -0.160 4.185 4.340 0.009 0.000 0.219 338 L C 1.968 178.963 176.870 0.209 0.000 1.134 338 L CA 0.930 55.977 54.840 0.345 0.000 0.807 338 L CB -0.720 41.503 42.059 0.273 0.000 0.927 338 L HN -0.142 nan 8.230 nan 0.000 0.447 339 D N 0.515 121.018 120.400 0.171 0.000 2.097 339 D HA -0.155 4.491 4.640 0.009 0.000 0.197 339 D C 2.019 178.381 176.300 0.103 0.000 0.984 339 D CA 1.274 55.340 54.000 0.109 0.000 0.826 339 D CB 0.102 40.953 40.800 0.084 0.000 0.973 339 D HN 0.452 nan 8.370 nan 0.000 0.460 340 E N 0.712 120.987 120.200 0.124 0.000 2.001 340 E HA -0.058 4.298 4.350 0.009 0.000 0.193 340 E C 1.121 177.765 176.600 0.073 0.000 0.994 340 E CA 0.634 57.086 56.400 0.087 0.000 0.815 340 E CB 0.059 29.814 29.700 0.092 0.000 0.770 340 E HN 0.232 nan 8.360 nan 0.000 0.453 341 E N 0.000 120.260 120.200 0.100 0.000 2.725 341 E HA 0.000 4.355 4.350 0.009 0.000 0.291 341 E CA 0.000 56.442 56.400 0.070 0.000 0.976 341 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440