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 3d6v_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA IIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIILLADLFA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSSFMLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMQVNPLHY EGVDVAVGGM EQRKIHMLAR ELLPKKVVCI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRLLEH 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.358 176.300 0.096 0.000 2.045 2 D CA 0.000 54.054 54.000 0.091 0.000 0.868 2 D CB 0.000 40.879 40.800 0.131 0.000 0.688 3 E N 1.469 121.733 120.200 0.106 0.000 2.077 3 E HA -0.123 4.224 4.350 -0.005 0.000 0.193 3 E C 1.564 178.231 176.600 0.112 0.000 0.989 3 E CA 0.762 57.222 56.400 0.101 0.000 0.800 3 E CB 0.027 29.792 29.700 0.109 0.000 0.746 3 E HN 0.480 nan 8.360 nan 0.000 0.452 4 F N 1.924 121.891 119.950 0.027 0.000 2.095 4 F HA -0.235 4.289 4.527 -0.005 0.000 0.298 4 F C 2.137 177.940 175.800 0.006 0.000 1.104 4 F CA 1.424 59.437 58.000 0.021 0.000 1.232 4 F CB 0.201 39.211 39.000 0.015 0.000 0.987 4 F HN -0.076 nan 8.300 nan 0.000 0.475 5 E N 0.144 120.418 120.200 0.123 0.000 2.216 5 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 5 E C 2.250 178.812 176.600 -0.063 0.000 0.988 5 E CA 1.045 57.465 56.400 0.033 0.000 0.834 5 E CB -0.491 29.291 29.700 0.138 0.000 0.772 5 E HN 0.595 nan 8.360 nan 0.000 0.479 6 M N 0.304 119.881 119.600 -0.039 0.000 2.086 6 M HA -0.150 4.327 4.480 -0.005 0.000 0.261 6 M C 2.012 178.241 176.300 -0.118 0.000 1.067 6 M CA 1.489 56.757 55.300 -0.054 0.000 1.116 6 M CB -0.136 32.453 32.600 -0.019 0.000 1.348 6 M HN -0.006 nan 8.290 nan 0.000 0.407 7 I N 0.491 120.958 120.570 -0.172 0.000 2.179 7 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 7 I C 2.565 178.511 176.117 -0.285 0.000 1.088 7 I CA 1.546 62.707 61.300 -0.232 0.000 1.357 7 I CB -0.592 37.253 38.000 -0.259 0.000 1.051 7 I HN 0.399 nan 8.210 nan 0.000 0.409 8 K N 1.446 121.611 120.400 -0.392 0.000 2.211 8 K HA -0.139 4.178 4.320 -0.005 0.000 0.203 8 K C 1.276 177.768 176.600 -0.179 0.000 1.050 8 K CA 0.380 56.461 56.287 -0.343 0.000 0.945 8 K CB -0.010 32.206 32.500 -0.473 0.000 0.732 8 K HN 0.068 nan 8.250 nan 0.000 0.451 9 R N 1.632 122.050 120.500 -0.137 0.000 2.486 9 R HA -0.125 4.211 4.340 -0.005 0.000 0.303 9 R C -0.581 175.677 176.300 -0.070 0.000 0.958 9 R CA 0.714 56.767 56.100 -0.078 0.000 1.077 9 R CB -0.070 30.194 30.300 -0.059 0.000 0.921 9 R HN 0.388 nan 8.270 nan 0.000 0.406 10 N N 1.064 119.749 118.700 -0.025 0.000 2.782 10 N HA -0.168 4.568 4.740 -0.005 0.000 0.251 10 N C -0.567 174.919 175.510 -0.040 0.000 1.101 10 N CA 1.711 54.785 53.050 0.040 0.000 0.764 10 N CB -1.410 37.143 38.487 0.110 0.000 1.122 10 N HN 0.834 nan 8.380 nan 0.000 0.561 11 T N -4.455 110.058 114.554 -0.069 0.000 2.927 11 T HA 0.606 4.953 4.350 -0.005 0.000 0.281 11 T C 1.288 175.966 174.700 -0.037 0.000 0.998 11 T CA -0.210 61.838 62.100 -0.087 0.000 1.019 11 T CB 1.970 70.768 68.868 -0.116 0.000 1.061 11 T HN -0.044 nan 8.240 nan 0.000 0.518 12 S N 0.635 116.324 115.700 -0.018 0.000 2.441 12 S HA 0.160 4.627 4.470 -0.005 0.000 0.224 12 S C 0.491 175.109 174.600 0.029 0.000 1.043 12 S CA 0.178 58.388 58.200 0.016 0.000 0.948 12 S CB -0.297 62.918 63.200 0.025 0.000 0.810 12 S HN 0.924 nan 8.310 nan 0.000 0.504 13 E N -0.297 119.922 120.200 0.033 0.000 2.388 13 E HA 0.511 4.858 4.350 -0.005 0.000 0.280 13 E C -1.762 174.802 176.600 -0.060 0.000 1.019 13 E CA -0.761 55.649 56.400 0.017 0.000 0.806 13 E CB 0.924 30.667 29.700 0.072 0.000 1.246 13 E HN 0.054 nan 8.360 nan 0.000 0.443 14 I N 2.262 122.793 120.570 -0.065 0.000 2.436 14 I HA 0.392 4.559 4.170 -0.005 0.000 0.289 14 I C -0.737 175.337 176.117 -0.071 0.000 1.010 14 I CA -1.019 60.216 61.300 -0.107 0.000 1.098 14 I CB 1.574 39.528 38.000 -0.077 0.000 1.266 14 I HN 0.483 nan 8.210 nan 0.000 0.434 15 I N 6.071 126.570 120.570 -0.119 0.000 2.405 15 I HA 0.254 4.421 4.170 -0.005 0.000 0.280 15 I C 0.114 176.192 176.117 -0.065 0.000 1.027 15 I CA -0.062 61.195 61.300 -0.071 0.000 1.161 15 I CB 1.172 39.128 38.000 -0.074 0.000 1.300 15 I HN 0.553 nan 8.210 nan 0.000 0.463 16 S N 2.521 118.207 115.700 -0.023 0.000 2.677 16 S HA 0.473 4.940 4.470 -0.005 0.000 0.304 16 S C 0.658 175.290 174.600 0.053 0.000 1.108 16 S CA -0.791 57.414 58.200 0.009 0.000 0.944 16 S CB 2.103 65.308 63.200 0.009 0.000 1.127 16 S HN 0.567 nan 8.310 nan 0.000 0.511 17 E N 0.553 120.810 120.200 0.094 0.000 2.077 17 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 17 E C 1.479 178.136 176.600 0.095 0.000 0.989 17 E CA 1.623 58.139 56.400 0.194 0.000 0.800 17 E CB -0.133 29.692 29.700 0.209 0.000 0.746 17 E HN 0.724 nan 8.360 nan 0.000 0.452 18 E N 1.010 121.222 120.200 0.020 0.000 2.051 18 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 18 E C 1.832 178.437 176.600 0.008 0.000 0.991 18 E CA 1.366 57.756 56.400 -0.016 0.000 0.799 18 E CB -0.206 29.482 29.700 -0.020 0.000 0.748 18 E HN 0.323 nan 8.360 nan 0.000 0.449 19 E N 0.297 120.510 120.200 0.022 0.000 2.110 19 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 19 E C 1.960 178.597 176.600 0.061 0.000 0.988 19 E CA 0.721 57.136 56.400 0.026 0.000 0.804 19 E CB -0.162 29.546 29.700 0.012 0.000 0.745 19 E HN 0.086 nan 8.360 nan 0.000 0.458 20 L N 1.203 122.489 121.223 0.106 0.000 2.141 20 L HA -0.117 4.220 4.340 -0.005 0.000 0.209 20 L C 2.038 179.022 176.870 0.190 0.000 1.094 20 L CA 1.571 56.516 54.840 0.175 0.000 0.763 20 L CB -0.068 42.130 42.059 0.232 0.000 0.908 20 L HN -0.094 nan 8.230 nan 0.000 0.437 21 R N -0.531 120.040 120.500 0.119 0.000 2.092 21 R HA -0.117 4.220 4.340 -0.005 0.000 0.231 21 R C 2.081 178.400 176.300 0.031 0.000 1.119 21 R CA 1.565 57.694 56.100 0.048 0.000 0.970 21 R CB -0.261 29.985 30.300 -0.091 0.000 0.864 21 R HN 0.516 nan 8.270 nan 0.000 0.440 22 E N 0.130 120.342 120.200 0.020 0.000 2.051 22 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 22 E C 2.037 178.642 176.600 0.007 0.000 0.991 22 E CA 1.464 57.867 56.400 0.005 0.000 0.799 22 E CB -0.105 29.595 29.700 -0.000 0.000 0.748 22 E HN 0.074 nan 8.360 nan 0.000 0.449 23 V N 1.815 121.749 119.914 0.033 0.000 2.324 23 V HA -0.273 3.844 4.120 -0.005 0.000 0.250 23 V C 2.337 178.406 176.094 -0.041 0.000 1.060 23 V CA 1.600 63.910 62.300 0.017 0.000 1.042 23 V CB -0.500 31.388 31.823 0.109 0.000 0.650 23 V HN 0.279 nan 8.190 nan 0.000 0.450 24 L N -0.654 120.583 121.223 0.023 0.000 2.265 24 L HA -0.173 4.163 4.340 -0.005 0.000 0.215 24 L C 2.514 179.350 176.870 -0.057 0.000 1.117 24 L CA 1.375 56.207 54.840 -0.014 0.000 0.782 24 L CB -0.607 41.512 42.059 0.100 0.000 0.914 24 L HN 0.327 nan 8.230 nan 0.000 0.441 25 K N 0.506 120.883 120.400 -0.039 0.000 2.147 25 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 25 K C 0.531 177.092 176.600 -0.064 0.000 1.049 25 K CA 0.775 57.036 56.287 -0.043 0.000 0.936 25 K CB -0.022 32.460 32.500 -0.030 0.000 0.722 25 K HN 0.393 nan 8.250 nan 0.000 0.446 26 K N 1.096 121.443 120.400 -0.088 0.000 2.219 26 K HA 0.026 4.343 4.320 -0.005 0.000 0.258 26 K C 0.049 176.576 176.600 -0.121 0.000 1.008 26 K CA -0.231 55.998 56.287 -0.096 0.000 0.928 26 K CB 0.565 33.004 32.500 -0.101 0.000 0.983 26 K HN -0.144 nan 8.250 nan 0.000 0.484 27 D N 0.986 121.329 120.400 -0.096 0.000 2.249 27 D HA -0.022 4.615 4.640 -0.005 0.000 0.205 27 D C -0.311 175.924 176.300 -0.109 0.000 0.962 27 D CA 1.163 55.109 54.000 -0.090 0.000 0.860 27 D CB 0.287 41.051 40.800 -0.060 0.000 0.955 27 D HN 0.477 nan 8.370 nan 0.000 0.505 28 E N -0.091 120.041 120.200 -0.113 0.000 2.218 28 E HA 0.454 4.801 4.350 -0.005 0.000 0.263 28 E C -0.965 175.549 176.600 -0.142 0.000 0.879 28 E CA -0.616 55.718 56.400 -0.111 0.000 0.762 28 E CB 1.801 31.461 29.700 -0.067 0.000 1.166 28 E HN -0.108 nan 8.360 nan 0.000 0.415 29 K N 0.839 121.125 120.400 -0.191 0.000 2.542 29 K HA 0.659 4.976 4.320 -0.005 0.000 0.259 29 K C -1.282 175.294 176.600 -0.040 0.000 0.932 29 K CA -1.017 55.130 56.287 -0.233 0.000 0.820 29 K CB 1.979 34.026 32.500 -0.755 0.000 1.345 29 K HN 0.422 nan 8.250 nan 0.000 0.432 30 S N 0.174 115.955 115.700 0.136 0.000 2.570 30 S HA 0.900 5.367 4.470 -0.005 0.000 0.286 30 S C -1.087 173.665 174.600 0.254 0.000 1.099 30 S CA -1.014 57.307 58.200 0.201 0.000 0.913 30 S CB 2.037 65.278 63.200 0.068 0.000 1.085 30 S HN 0.779 nan 8.310 nan 0.000 0.480 31 A N 1.526 124.424 122.820 0.130 0.000 2.393 31 A HA 0.839 5.156 4.320 -0.005 0.000 0.306 31 A C -1.049 176.489 177.584 -0.076 0.000 1.050 31 A CA -0.766 51.252 52.037 -0.032 0.000 0.724 31 A CB 1.035 19.886 19.000 -0.249 0.000 1.248 31 A HN 1.023 nan 8.150 nan 0.000 0.424 32 I N 1.917 122.431 120.570 -0.092 0.000 2.603 32 I HA 0.767 4.934 4.170 -0.005 0.000 0.300 32 I C -1.179 174.835 176.117 -0.172 0.000 1.017 32 I CA -1.280 59.946 61.300 -0.124 0.000 1.098 32 I CB 1.568 39.502 38.000 -0.111 0.000 1.279 32 I HN 0.728 nan 8.210 nan 0.000 0.437 33 I N 5.200 125.635 120.570 -0.225 0.000 2.686 33 I HA 0.683 4.850 4.170 -0.005 0.000 0.295 33 I C -0.673 175.213 176.117 -0.384 0.000 1.114 33 I CA -0.338 60.765 61.300 -0.329 0.000 1.038 33 I CB 1.912 39.661 38.000 -0.419 0.000 1.238 33 I HN 0.625 nan 8.210 nan 0.000 0.420 34 G N 5.689 114.212 108.800 -0.461 0.000 2.420 34 G HA2 0.684 4.641 3.960 -0.005 0.000 0.331 34 G HA3 0.684 4.641 3.960 -0.005 0.000 0.331 34 G C -1.738 172.837 174.900 -0.543 0.000 1.168 34 G CA -0.386 44.473 45.100 -0.401 0.000 0.936 34 G HN 0.421 nan 8.290 nan 0.000 0.479 35 F N 0.057 119.988 119.950 -0.032 0.000 2.547 35 F HA 0.309 4.832 4.527 -0.007 0.000 0.316 35 F C 0.473 176.325 175.800 0.087 0.000 1.121 35 F CA -0.793 57.243 58.000 0.060 0.000 0.911 35 F CB 2.412 41.514 39.000 0.170 0.000 1.179 35 F HN 0.404 nan 8.300 nan 0.000 0.443 36 E N 4.259 124.644 120.200 0.308 0.000 2.417 36 E HA 0.079 4.426 4.350 -0.005 0.000 0.261 36 E C -2.273 174.486 176.600 0.266 0.000 1.000 36 E CA -1.547 55.022 56.400 0.282 0.000 0.919 36 E CB 0.079 29.950 29.700 0.286 0.000 0.955 36 E HN 0.191 nan 8.360 nan 0.000 0.455 37 P HA -0.078 nan 4.420 nan 0.000 0.265 37 P C -0.850 176.513 177.300 0.104 0.000 1.187 37 P CA 0.409 63.587 63.100 0.129 0.000 0.766 37 P CB 0.710 32.492 31.700 0.136 0.000 0.820 38 S N 1.314 117.024 115.700 0.017 0.000 2.557 38 S HA 0.522 4.989 4.470 -0.005 0.000 0.291 38 S C 1.463 176.065 174.600 0.004 0.000 1.116 38 S CA -0.243 57.958 58.200 0.001 0.000 0.992 38 S CB 0.901 64.052 63.200 -0.081 0.000 1.028 38 S HN 0.506 nan 8.310 nan 0.000 0.484 39 G N 3.594 112.419 108.800 0.041 0.000 2.442 39 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.219 39 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.219 39 G C 0.311 175.262 174.900 0.086 0.000 1.141 39 G CA 0.908 46.042 45.100 0.058 0.000 0.763 39 G HN 0.508 nan 8.290 nan 0.000 0.554 40 K N 0.263 120.672 120.400 0.015 0.000 2.345 40 K HA 0.406 4.723 4.320 -0.005 0.000 0.255 40 K C -1.011 175.474 176.600 -0.191 0.000 0.934 40 K CA -0.780 55.502 56.287 -0.008 0.000 0.801 40 K CB 2.231 34.695 32.500 -0.060 0.000 1.137 40 K HN -0.109 nan 8.250 nan 0.000 0.424 41 I N 4.979 125.407 120.570 -0.236 0.000 2.325 41 I HA 0.153 4.320 4.170 -0.005 0.000 0.291 41 I C 0.584 176.626 176.117 -0.124 0.000 1.019 41 I CA -0.348 60.687 61.300 -0.442 0.000 1.302 41 I CB 0.109 37.794 38.000 -0.526 0.000 1.401 41 I HN 0.646 nan 8.210 nan 0.000 0.485 42 H N 4.803 123.977 119.070 0.173 0.000 2.858 42 H HA 0.570 5.124 4.556 -0.004 0.000 0.318 42 H C 0.611 176.066 175.328 0.211 0.000 1.419 42 H CA -0.974 55.160 56.048 0.145 0.000 1.373 42 H CB 0.582 30.355 29.762 0.018 0.000 1.915 42 H HN 0.305 nan 8.280 nan 0.000 0.704 43 L N -0.164 121.303 121.223 0.407 0.000 2.131 43 L HA -0.052 4.285 4.340 -0.005 0.000 0.210 43 L C 2.542 179.695 176.870 0.471 0.000 1.092 43 L CA 1.403 56.421 54.840 0.296 0.000 0.759 43 L CB -0.830 41.230 42.059 0.002 0.000 0.903 43 L HN 0.979 nan 8.230 nan 0.000 0.435 44 G N -0.503 108.615 108.800 0.530 0.000 2.469 44 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.219 44 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.219 44 G C 1.163 176.126 174.900 0.106 0.000 1.150 44 G CA 1.138 46.420 45.100 0.304 0.000 0.763 44 G HN 0.445 nan 8.290 nan 0.000 0.561 45 H N -1.991 117.126 119.070 0.079 0.000 2.357 45 H HA -0.002 4.551 4.556 -0.004 0.000 0.301 45 H C 2.131 177.562 175.328 0.172 0.000 1.082 45 H CA 1.488 57.551 56.048 0.024 0.000 1.342 45 H CB -0.289 29.342 29.762 -0.218 0.000 1.389 45 H HN 0.460 nan 8.280 nan 0.000 0.511 46 Y N 0.637 121.070 120.300 0.222 0.000 2.242 46 Y HA -0.208 4.338 4.550 -0.006 0.000 0.291 46 Y C 2.376 178.429 175.900 0.255 0.000 1.137 46 Y CA 0.514 58.755 58.100 0.235 0.000 1.181 46 Y CB -0.024 38.588 38.460 0.253 0.000 0.989 46 Y HN 0.180 nan 8.280 nan 0.000 0.527 47 L N 0.258 121.630 121.223 0.249 0.000 2.129 47 L HA -0.300 4.037 4.340 -0.005 0.000 0.212 47 L C 2.110 178.911 176.870 -0.115 0.000 1.087 47 L CA 1.657 56.449 54.840 -0.080 0.000 0.757 47 L CB -0.273 41.705 42.059 -0.136 0.000 0.896 47 L HN 0.386 nan 8.230 nan 0.000 0.434 48 Q N -0.651 119.154 119.800 0.009 0.000 2.123 48 Q HA -0.098 4.239 4.340 -0.005 0.000 0.196 48 Q C 2.254 178.251 176.000 -0.005 0.000 0.958 48 Q CA 0.895 56.699 55.803 0.000 0.000 0.841 48 Q CB 0.077 28.881 28.738 0.111 0.000 0.915 48 Q HN 0.486 nan 8.270 nan 0.000 0.455 49 I N 1.723 122.325 120.570 0.053 0.000 2.194 49 I HA -0.284 3.883 4.170 -0.005 0.000 0.246 49 I C 2.028 178.124 176.117 -0.035 0.000 1.093 49 I CA 1.607 62.913 61.300 0.010 0.000 1.355 49 I CB -0.891 37.167 38.000 0.096 0.000 1.046 49 I HN 0.171 nan 8.210 nan 0.000 0.413 50 K N 0.642 120.968 120.400 -0.123 0.000 2.152 50 K HA -0.232 4.085 4.320 -0.005 0.000 0.206 50 K C 2.101 178.611 176.600 -0.150 0.000 1.048 50 K CA 1.361 57.537 56.287 -0.185 0.000 0.933 50 K CB -0.136 32.159 32.500 -0.342 0.000 0.721 50 K HN 0.045 nan 8.250 nan 0.000 0.447 51 K N 0.586 120.892 120.400 -0.157 0.000 2.057 51 K HA -0.056 4.261 4.320 -0.005 0.000 0.206 51 K C 1.834 178.338 176.600 -0.159 0.000 1.050 51 K CA 1.328 57.517 56.287 -0.163 0.000 0.935 51 K CB 0.020 32.414 32.500 -0.178 0.000 0.715 51 K HN -0.043 nan 8.250 nan 0.000 0.439 52 M N 0.333 119.849 119.600 -0.140 0.000 2.159 52 M HA -0.064 4.413 4.480 -0.005 0.000 0.263 52 M C 2.118 178.359 176.300 -0.098 0.000 1.063 52 M CA 1.406 56.622 55.300 -0.141 0.000 1.110 52 M CB -0.812 31.715 32.600 -0.121 0.000 1.374 52 M HN 0.138 nan 8.290 nan 0.000 0.411 53 I N 0.304 120.837 120.570 -0.063 0.000 2.179 53 I HA -0.302 3.864 4.170 -0.005 0.000 0.242 53 I C 1.936 178.033 176.117 -0.033 0.000 1.088 53 I CA 1.111 62.395 61.300 -0.025 0.000 1.357 53 I CB -0.688 37.314 38.000 0.002 0.000 1.051 53 I HN 0.212 nan 8.210 nan 0.000 0.409 54 D N 1.248 121.610 120.400 -0.062 0.000 2.154 54 D HA -0.219 4.418 4.640 -0.005 0.000 0.190 54 D C 2.277 178.543 176.300 -0.057 0.000 1.003 54 D CA 1.513 55.474 54.000 -0.064 0.000 0.849 54 D CB -0.560 40.179 40.800 -0.102 0.000 0.942 54 D HN 0.302 nan 8.370 nan 0.000 0.446 55 L N 0.300 121.446 121.223 -0.128 0.000 2.046 55 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 55 L C 2.690 179.610 176.870 0.084 0.000 1.077 55 L CA 1.221 55.963 54.840 -0.164 0.000 0.747 55 L CB -0.492 41.269 42.059 -0.497 0.000 0.896 55 L HN 0.103 nan 8.230 nan 0.000 0.432 56 Q N 0.421 120.243 119.800 0.036 0.000 2.061 56 Q HA -0.233 4.104 4.340 -0.005 0.000 0.204 56 Q C 1.821 177.868 176.000 0.078 0.000 0.984 56 Q CA 1.840 57.686 55.803 0.072 0.000 0.846 56 Q CB -0.019 28.738 28.738 0.030 0.000 0.902 56 Q HN 0.487 nan 8.270 nan 0.000 0.421 57 N N 0.277 119.009 118.700 0.054 0.000 2.430 57 N HA -0.116 4.621 4.740 -0.005 0.000 0.186 57 N C 0.800 176.352 175.510 0.070 0.000 1.032 57 N CA 1.196 54.276 53.050 0.050 0.000 0.893 57 N CB -0.114 38.392 38.487 0.032 0.000 0.957 57 N HN 0.357 nan 8.380 nan 0.000 0.442 58 A N -0.723 122.169 122.820 0.120 0.000 2.423 58 A HA 0.541 4.858 4.320 -0.005 0.000 0.246 58 A C 1.372 179.036 177.584 0.133 0.000 1.278 58 A CA 0.415 52.540 52.037 0.146 0.000 0.903 58 A CB -0.040 19.094 19.000 0.224 0.000 0.997 58 A HN 0.248 nan 8.150 nan 0.000 0.510 59 G N -1.666 107.197 108.800 0.105 0.000 2.159 59 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.227 59 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.227 59 G C -0.108 174.785 174.900 -0.012 0.000 0.986 59 G CA -0.104 45.003 45.100 0.013 0.000 0.651 59 G HN 0.279 nan 8.290 nan 0.000 0.523 60 F N 2.211 122.147 119.950 -0.024 0.000 2.384 60 F HA 0.412 4.935 4.527 -0.006 0.000 0.338 60 F C 0.832 176.612 175.800 -0.034 0.000 1.103 60 F CA -0.678 57.303 58.000 -0.031 0.000 1.157 60 F CB 0.797 39.772 39.000 -0.041 0.000 1.167 60 F HN -0.032 nan 8.300 nan 0.000 0.529 61 D N 3.744 124.218 120.400 0.124 0.000 2.389 61 D HA 0.160 4.797 4.640 -0.005 0.000 0.247 61 D C -0.148 176.188 176.300 0.060 0.000 1.128 61 D CA 0.265 54.304 54.000 0.065 0.000 0.884 61 D CB 1.347 42.164 40.800 0.027 0.000 1.194 61 D HN 0.069 nan 8.370 nan 0.000 0.441 62 I N 3.163 123.731 120.570 -0.003 0.000 2.377 62 I HA 0.361 4.528 4.170 -0.005 0.000 0.293 62 I C 0.373 176.416 176.117 -0.124 0.000 0.987 62 I CA -0.606 60.656 61.300 -0.065 0.000 1.185 62 I CB 1.113 39.059 38.000 -0.091 0.000 1.341 62 I HN 0.166 nan 8.210 nan 0.000 0.455 63 I N 6.409 126.896 120.570 -0.139 0.000 2.436 63 I HA 0.404 4.571 4.170 -0.005 0.000 0.289 63 I C -0.446 175.547 176.117 -0.206 0.000 1.010 63 I CA -0.438 60.761 61.300 -0.169 0.000 1.098 63 I CB 2.157 40.090 38.000 -0.111 0.000 1.266 63 I HN 0.205 nan 8.210 nan 0.000 0.434 64 I N 6.748 127.152 120.570 -0.276 0.000 2.362 64 I HA 0.298 4.465 4.170 -0.005 0.000 0.289 64 I C -0.503 175.569 176.117 -0.074 0.000 0.994 64 I CA -0.699 60.477 61.300 -0.206 0.000 1.158 64 I CB 1.527 39.346 38.000 -0.301 0.000 1.315 64 I HN 0.365 nan 8.210 nan 0.000 0.451 65 L N 8.017 129.219 121.223 -0.035 0.000 2.255 65 L HA 0.414 4.751 4.340 -0.005 0.000 0.289 65 L C -0.543 176.368 176.870 0.069 0.000 1.046 65 L CA -0.042 54.811 54.840 0.022 0.000 0.816 65 L CB 0.568 42.619 42.059 -0.013 0.000 1.197 65 L HN 0.404 nan 8.230 nan 0.000 0.427 66 L N 6.677 127.926 121.223 0.043 0.000 2.401 66 L HA 0.345 4.682 4.340 -0.005 0.000 0.283 66 L C 0.849 177.791 176.870 0.119 0.000 1.151 66 L CA -0.216 54.656 54.840 0.054 0.000 0.942 66 L CB 0.443 42.360 42.059 -0.236 0.000 1.283 66 L HN 0.850 nan 8.230 nan 0.000 0.442 67 A N 1.926 124.842 122.820 0.160 0.000 3.091 67 A HA 0.118 4.435 4.320 -0.005 0.000 0.264 67 A C 1.201 178.950 177.584 0.276 0.000 1.673 67 A CA -0.539 51.622 52.037 0.206 0.000 1.362 67 A CB -0.480 18.535 19.000 0.025 0.000 1.137 67 A HN 0.793 nan 8.150 nan 0.000 0.617 68 D N 0.879 121.416 120.400 0.228 0.000 2.117 68 D HA -0.235 4.402 4.640 -0.005 0.000 0.197 68 D C 1.469 177.871 176.300 0.171 0.000 0.987 68 D CA 0.972 55.093 54.000 0.202 0.000 0.829 68 D CB -0.405 40.513 40.800 0.197 0.000 0.961 68 D HN 0.475 nan 8.370 nan 0.000 0.460 69 L N -1.097 120.176 121.223 0.085 0.000 2.093 69 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 69 L C 2.399 179.306 176.870 0.061 0.000 1.085 69 L CA 0.832 55.681 54.840 0.014 0.000 0.755 69 L CB -0.289 41.650 42.059 -0.199 0.000 0.904 69 L HN -0.076 nan 8.230 nan 0.000 0.435 70 F N -0.206 119.746 119.950 0.003 0.000 2.134 70 F HA -0.246 4.276 4.527 -0.008 0.000 0.299 70 F C 2.607 178.531 175.800 0.206 0.000 1.097 70 F CA 1.357 59.307 58.000 -0.083 0.000 1.264 70 F CB -0.689 38.111 39.000 -0.332 0.000 1.001 70 F HN 0.051 nan 8.300 nan 0.000 0.479 71 A N -1.008 122.043 122.820 0.384 0.000 1.933 71 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 71 A C 2.052 179.808 177.584 0.285 0.000 1.175 71 A CA 1.415 53.647 52.037 0.326 0.000 0.628 71 A CB -1.455 17.702 19.000 0.263 0.000 0.814 71 A HN 0.546 nan 8.150 nan 0.000 0.444 72 Y N 0.463 120.842 120.300 0.131 0.000 2.097 72 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 72 Y C 2.004 177.962 175.900 0.097 0.000 1.152 72 Y CA 2.027 60.177 58.100 0.083 0.000 1.136 72 Y CB -0.223 38.258 38.460 0.035 0.000 0.975 72 Y HN 0.222 nan 8.280 nan 0.000 0.498 73 L N 0.244 121.515 121.223 0.080 0.000 2.131 73 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 73 L C 1.608 178.548 176.870 0.117 0.000 1.092 73 L CA 1.460 56.331 54.840 0.052 0.000 0.759 73 L CB -0.503 41.664 42.059 0.179 0.000 0.903 73 L HN 0.327 nan 8.230 nan 0.000 0.435 74 N N 0.326 119.158 118.700 0.220 0.000 2.362 74 N HA -0.016 4.721 4.740 -0.005 0.000 0.211 74 N C -0.352 175.193 175.510 0.058 0.000 1.170 74 N CA -0.123 53.003 53.050 0.127 0.000 0.828 74 N CB 0.210 38.803 38.487 0.177 0.000 1.034 74 N HN 0.269 nan 8.380 nan 0.000 0.475 75 Q N -0.670 119.133 119.800 0.004 0.000 2.487 75 Q HA -0.171 4.166 4.340 -0.005 0.000 0.279 75 Q C 0.009 176.027 176.000 0.031 0.000 1.228 75 Q CA 0.370 56.161 55.803 -0.019 0.000 0.873 75 Q CB -0.639 28.086 28.738 -0.022 0.000 1.260 75 Q HN 0.198 nan 8.270 nan 0.000 0.471 76 K N -0.286 120.158 120.400 0.074 0.000 2.374 76 K HA 0.291 4.608 4.320 -0.005 0.000 0.196 76 K C 0.922 177.582 176.600 0.100 0.000 1.023 76 K CA 1.124 57.469 56.287 0.098 0.000 1.103 76 K CB 1.110 33.692 32.500 0.137 0.000 0.848 76 K HN 0.549 nan 8.250 nan 0.000 0.528 77 G N 0.605 109.466 108.800 0.102 0.000 2.316 77 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.349 77 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.349 77 G C -1.508 173.525 174.900 0.222 0.000 1.274 77 G CA -0.912 44.261 45.100 0.122 0.000 1.018 77 G HN -0.054 nan 8.290 nan 0.000 0.486 78 E N 0.047 120.358 120.200 0.186 0.000 2.349 78 E HA 0.378 4.725 4.350 -0.005 0.000 0.265 78 E C 1.485 178.157 176.600 0.120 0.000 1.064 78 E CA -0.672 55.846 56.400 0.196 0.000 0.886 78 E CB 1.570 31.330 29.700 0.099 0.000 1.036 78 E HN 0.421 nan 8.360 nan 0.000 0.413 79 L N 1.427 122.641 121.223 -0.016 0.000 2.046 79 L HA -0.236 4.101 4.340 -0.005 0.000 0.208 79 L C 1.636 178.471 176.870 -0.059 0.000 1.077 79 L CA 1.883 56.657 54.840 -0.109 0.000 0.747 79 L CB -0.256 41.609 42.059 -0.323 0.000 0.896 79 L HN 0.535 nan 8.230 nan 0.000 0.432 80 D N -1.345 119.018 120.400 -0.062 0.000 2.234 80 D HA -0.233 4.404 4.640 -0.005 0.000 0.205 80 D C 1.848 178.130 176.300 -0.030 0.000 0.962 80 D CA 0.594 54.556 54.000 -0.062 0.000 0.855 80 D CB -0.359 40.399 40.800 -0.071 0.000 0.951 80 D HN 0.337 nan 8.370 nan 0.000 0.500 81 E N 0.791 120.990 120.200 -0.002 0.000 2.077 81 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 81 E C 2.070 178.697 176.600 0.044 0.000 0.989 81 E CA 0.910 57.322 56.400 0.019 0.000 0.800 81 E CB -0.121 29.598 29.700 0.032 0.000 0.746 81 E HN 0.380 nan 8.360 nan 0.000 0.452 82 I N 0.569 121.177 120.570 0.064 0.000 2.252 82 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 82 I C 2.637 178.821 176.117 0.111 0.000 1.102 82 I CA 1.024 62.384 61.300 0.100 0.000 1.385 82 I CB -0.267 37.814 38.000 0.134 0.000 1.064 82 I HN 0.030 nan 8.210 nan 0.000 0.414 83 R N 1.400 121.938 120.500 0.063 0.000 2.148 83 R HA -0.156 4.181 4.340 -0.005 0.000 0.227 83 R C 2.240 178.574 176.300 0.057 0.000 1.103 83 R CA 1.248 57.376 56.100 0.048 0.000 0.983 83 R CB -0.324 29.879 30.300 -0.161 0.000 0.874 83 R HN 0.524 nan 8.270 nan 0.000 0.451 84 K N 0.965 121.384 120.400 0.032 0.000 2.116 84 K HA -0.028 4.289 4.320 -0.005 0.000 0.203 84 K C 1.939 178.590 176.600 0.084 0.000 1.052 84 K CA 1.029 57.339 56.287 0.039 0.000 0.952 84 K CB -0.193 32.307 32.500 0.002 0.000 0.729 84 K HN 0.079 nan 8.250 nan 0.000 0.446 85 I N 2.418 123.042 120.570 0.091 0.000 2.163 85 I HA -0.199 3.968 4.170 -0.005 0.000 0.243 85 I C 2.691 178.883 176.117 0.125 0.000 1.085 85 I CA 1.578 62.953 61.300 0.124 0.000 1.347 85 I CB -0.932 37.129 38.000 0.102 0.000 1.044 85 I HN 0.440 nan 8.210 nan 0.000 0.408 86 G N 0.330 109.222 108.800 0.154 0.000 2.469 86 G HA2 -0.303 3.653 3.960 -0.005 0.000 0.220 86 G HA3 -0.303 3.653 3.960 -0.005 0.000 0.220 86 G C 1.194 176.155 174.900 0.102 0.000 1.136 86 G CA 1.387 46.580 45.100 0.155 0.000 0.759 86 G HN 0.361 nan 8.290 nan 0.000 0.562 87 D N -1.333 119.176 120.400 0.183 0.000 2.117 87 D HA -0.114 4.523 4.640 -0.005 0.000 0.198 87 D C 1.955 178.252 176.300 -0.006 0.000 0.982 87 D CA 0.944 55.019 54.000 0.124 0.000 0.828 87 D CB -0.150 40.719 40.800 0.114 0.000 0.967 87 D HN 0.357 nan 8.370 nan 0.000 0.464 88 Y N 1.654 121.890 120.300 -0.106 0.000 2.114 88 Y HA -0.160 4.385 4.550 -0.008 0.000 0.284 88 Y C 1.603 177.323 175.900 -0.301 0.000 1.143 88 Y CA 1.666 59.666 58.100 -0.166 0.000 1.135 88 Y CB -0.710 37.671 38.460 -0.132 0.000 0.980 88 Y HN -0.018 nan 8.280 nan 0.000 0.499 89 N N 0.272 118.555 118.700 -0.695 0.000 2.137 89 N HA -0.246 4.491 4.740 -0.005 0.000 0.190 89 N C 1.963 176.741 175.510 -1.219 0.000 1.017 89 N CA 1.327 53.712 53.050 -1.109 0.000 0.859 89 N CB -0.264 37.739 38.487 -0.806 0.000 1.002 89 N HN 0.404 nan 8.380 nan 0.000 0.428 90 K N 2.006 121.990 120.400 -0.693 0.000 2.057 90 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 90 K C 1.630 177.902 176.600 -0.548 0.000 1.050 90 K CA 1.153 57.076 56.287 -0.606 0.000 0.935 90 K CB 0.094 32.237 32.500 -0.595 0.000 0.715 90 K HN 0.026 nan 8.250 nan 0.000 0.439 91 K N 0.479 120.618 120.400 -0.434 0.000 2.034 91 K HA -0.165 4.152 4.320 -0.005 0.000 0.214 91 K C 2.037 178.431 176.600 -0.343 0.000 1.051 91 K CA 2.015 58.117 56.287 -0.307 0.000 0.931 91 K CB -0.292 32.100 32.500 -0.181 0.000 0.715 91 K HN -0.022 nan 8.250 nan 0.000 0.446 92 V N 0.862 120.433 119.914 -0.571 0.000 2.324 92 V HA -0.267 3.850 4.120 -0.005 0.000 0.250 92 V C 2.005 177.930 176.094 -0.282 0.000 1.060 92 V CA 1.910 63.902 62.300 -0.514 0.000 1.042 92 V CB -0.656 30.685 31.823 -0.802 0.000 0.650 92 V HN 0.264 nan 8.190 nan 0.000 0.450 93 F N 0.248 120.076 119.950 -0.202 0.000 2.234 93 F HA -0.105 4.418 4.527 -0.006 0.000 0.299 93 F C 2.545 178.361 175.800 0.027 0.000 1.087 93 F CA 1.084 59.058 58.000 -0.044 0.000 1.340 93 F CB -0.309 38.749 39.000 0.096 0.000 1.031 93 F HN 0.203 nan 8.300 nan 0.000 0.500 94 E N 0.836 121.107 120.200 0.118 0.000 2.072 94 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 94 E C 2.409 179.039 176.600 0.050 0.000 0.985 94 E CA 0.985 57.437 56.400 0.086 0.000 0.801 94 E CB -0.330 29.360 29.700 -0.017 0.000 0.750 94 E HN 0.387 nan 8.360 nan 0.000 0.452 95 A N 1.252 124.068 122.820 -0.007 0.000 2.019 95 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 95 A C 2.075 179.661 177.584 0.004 0.000 1.164 95 A CA 1.097 53.123 52.037 -0.018 0.000 0.644 95 A CB -0.507 18.452 19.000 -0.067 0.000 0.805 95 A HN 0.148 nan 8.150 nan 0.000 0.449 96 M N -1.199 118.428 119.600 0.044 0.000 2.630 96 M HA 0.103 4.580 4.480 -0.005 0.000 0.254 96 M C 1.315 177.713 176.300 0.164 0.000 1.092 96 M CA 0.952 56.319 55.300 0.111 0.000 1.087 96 M CB 0.008 32.745 32.600 0.228 0.000 1.453 96 M HN 0.631 nan 8.290 nan 0.000 0.509 97 G N 1.340 110.214 108.800 0.123 0.000 2.131 97 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.223 97 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.223 97 G C -0.470 174.499 174.900 0.116 0.000 0.990 97 G CA -0.508 44.660 45.100 0.113 0.000 0.671 97 G HN 0.339 nan 8.290 nan 0.000 0.521 98 L N 1.227 122.536 121.223 0.143 0.000 2.276 98 L HA 0.624 4.961 4.340 -0.005 0.000 0.286 98 L C 0.201 177.155 176.870 0.140 0.000 1.061 98 L CA -0.851 54.068 54.840 0.132 0.000 0.807 98 L CB 0.678 42.823 42.059 0.142 0.000 1.177 98 L HN 0.076 nan 8.230 nan 0.000 0.429 99 K N 6.055 126.508 120.400 0.089 0.000 2.296 99 K HA 0.684 5.001 4.320 -0.005 0.000 0.257 99 K C -0.786 175.836 176.600 0.037 0.000 1.088 99 K CA -0.224 56.112 56.287 0.082 0.000 0.980 99 K CB 1.042 33.577 32.500 0.059 0.000 1.430 99 K HN 0.676 nan 8.250 nan 0.000 0.441 100 A N 2.686 125.525 122.820 0.031 0.000 2.527 100 A HA 0.592 4.909 4.320 -0.005 0.000 0.293 100 A C -0.977 176.521 177.584 -0.143 0.000 1.117 100 A CA -0.952 50.995 52.037 -0.150 0.000 0.723 100 A CB 1.322 20.068 19.000 -0.423 0.000 1.313 100 A HN 0.362 nan 8.150 nan 0.000 0.411 101 K N 0.762 121.048 120.400 -0.190 0.000 2.172 101 K HA 0.454 4.771 4.320 -0.005 0.000 0.276 101 K C -1.715 174.722 176.600 -0.271 0.000 1.013 101 K CA 0.115 56.339 56.287 -0.106 0.000 0.913 101 K CB 0.827 33.305 32.500 -0.037 0.000 1.055 101 K HN 0.578 nan 8.250 nan 0.000 0.461 102 Y N 0.466 120.773 120.300 0.011 0.000 2.335 102 Y HA 0.298 4.844 4.550 -0.006 0.000 0.338 102 Y C 0.049 175.928 175.900 -0.034 0.000 0.977 102 Y CA -0.924 57.161 58.100 -0.025 0.000 1.114 102 Y CB 1.760 40.194 38.460 -0.044 0.000 1.182 102 Y HN 0.140 nan 8.280 nan 0.000 0.463 103 V N 3.908 123.859 119.914 0.062 0.000 2.540 103 V HA 0.325 4.442 4.120 -0.005 0.000 0.302 103 V C -0.923 175.187 176.094 0.028 0.000 1.035 103 V CA -1.467 60.900 62.300 0.110 0.000 0.873 103 V CB 1.213 33.145 31.823 0.181 0.000 0.992 103 V HN 0.546 nan 8.190 nan 0.000 0.428 104 Y N 2.351 122.760 120.300 0.182 0.000 2.336 104 Y HA 0.401 4.951 4.550 0.000 0.000 0.335 104 Y C 1.603 177.536 175.900 0.056 0.000 1.046 104 Y CA 0.671 58.840 58.100 0.114 0.000 1.198 104 Y CB 1.394 39.890 38.460 0.060 0.000 1.182 104 Y HN 0.790 nan 8.280 nan 0.000 0.502 105 G N 0.925 109.782 108.800 0.094 0.000 2.476 105 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.218 105 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.218 105 G C 1.654 176.248 174.900 -0.510 0.000 1.164 105 G CA 1.212 46.165 45.100 -0.245 0.000 0.768 105 G HN 0.668 nan 8.290 nan 0.000 0.560 106 S N 0.920 116.492 115.700 -0.214 0.000 2.507 106 S HA -0.073 4.394 4.470 -0.005 0.000 0.235 106 S C 2.251 176.737 174.600 -0.191 0.000 0.988 106 S CA 1.451 59.503 58.200 -0.246 0.000 0.944 106 S CB -0.295 62.813 63.200 -0.154 0.000 0.762 106 S HN 0.600 nan 8.310 nan 0.000 0.526 107 S N 1.106 116.760 115.700 -0.076 0.000 2.522 107 S HA 0.083 4.549 4.470 -0.005 0.000 0.227 107 S C 1.083 175.742 174.600 0.098 0.000 0.986 107 S CA 0.254 58.478 58.200 0.040 0.000 0.929 107 S CB -0.785 62.519 63.200 0.172 0.000 0.769 107 S HN 0.878 nan 8.310 nan 0.000 0.529 108 F N -2.380 117.512 119.950 -0.097 0.000 2.925 108 F HA 0.573 5.093 4.527 -0.011 0.000 0.355 108 F C 1.224 176.843 175.800 -0.301 0.000 1.073 108 F CA -0.746 57.174 58.000 -0.135 0.000 1.127 108 F CB 0.038 38.985 39.000 -0.089 0.000 1.123 108 F HN 0.036 nan 8.300 nan 0.000 0.551 109 M N 0.797 119.841 119.600 -0.927 0.000 2.561 109 M HA 0.303 4.780 4.480 -0.005 0.000 0.238 109 M C 0.715 176.573 176.300 -0.737 0.000 1.131 109 M CA 0.719 55.149 55.300 -1.451 0.000 1.046 109 M CB 0.280 32.045 32.600 -1.391 0.000 1.532 109 M HN 0.324 nan 8.290 nan 0.000 0.497 110 L N -0.889 120.124 121.223 -0.349 0.000 2.808 110 L HA 0.199 4.536 4.340 -0.005 0.000 0.246 110 L C -0.421 176.418 176.870 -0.051 0.000 1.153 110 L CA -0.397 54.349 54.840 -0.157 0.000 0.956 110 L CB 0.182 42.157 42.059 -0.139 0.000 1.270 110 L HN 0.016 nan 8.230 nan 0.000 0.528 111 D N 0.858 121.252 120.400 -0.010 0.000 2.372 111 D HA -0.027 4.609 4.640 -0.005 0.000 0.243 111 D C 1.176 177.524 176.300 0.079 0.000 1.121 111 D CA 0.101 54.133 54.000 0.053 0.000 0.898 111 D CB 1.281 42.141 40.800 0.100 0.000 1.202 111 D HN -0.009 nan 8.370 nan 0.000 0.428 112 K N 1.785 122.218 120.400 0.055 0.000 2.074 112 K HA -0.219 4.098 4.320 -0.005 0.000 0.209 112 K C 1.082 177.708 176.600 0.044 0.000 1.048 112 K CA 1.704 58.019 56.287 0.047 0.000 0.926 112 K CB 0.072 32.597 32.500 0.040 0.000 0.713 112 K HN 0.483 nan 8.250 nan 0.000 0.444 113 D N -0.387 120.048 120.400 0.057 0.000 2.183 113 D HA -0.219 4.418 4.640 -0.005 0.000 0.203 113 D C 2.055 178.370 176.300 0.024 0.000 0.969 113 D CA 0.858 54.881 54.000 0.037 0.000 0.842 113 D CB -0.771 40.051 40.800 0.036 0.000 0.957 113 D HN 0.424 nan 8.370 nan 0.000 0.484 114 Y N 2.096 122.378 120.300 -0.029 0.000 2.070 114 Y HA -0.272 4.278 4.550 -0.001 0.000 0.280 114 Y C 2.493 178.318 175.900 -0.125 0.000 1.148 114 Y CA 2.922 60.992 58.100 -0.051 0.000 1.125 114 Y CB -0.622 37.823 38.460 -0.026 0.000 0.975 114 Y HN -0.041 nan 8.280 nan 0.000 0.492 115 T N 1.323 115.904 114.554 0.044 0.000 2.699 115 T HA -0.252 4.095 4.350 -0.005 0.000 0.268 115 T C 1.995 176.429 174.700 -0.442 0.000 1.036 115 T CA 1.893 63.866 62.100 -0.212 0.000 1.147 115 T CB -0.635 68.147 68.868 -0.142 0.000 0.862 115 T HN 0.327 nan 8.240 nan 0.000 0.446 116 L N 1.004 122.107 121.223 -0.200 0.000 2.083 116 L HA -0.113 4.224 4.340 -0.005 0.000 0.209 116 L C 2.658 179.457 176.870 -0.119 0.000 1.083 116 L CA 0.964 55.741 54.840 -0.104 0.000 0.752 116 L CB -0.561 41.498 42.059 0.001 0.000 0.899 116 L HN 0.263 nan 8.230 nan 0.000 0.433 117 N N -0.284 118.313 118.700 -0.172 0.000 2.166 117 N HA -0.151 4.586 4.740 -0.005 0.000 0.186 117 N C 1.873 177.272 175.510 -0.185 0.000 1.019 117 N CA 1.255 54.203 53.050 -0.168 0.000 0.856 117 N CB -0.215 38.142 38.487 -0.217 0.000 0.993 117 N HN 0.135 nan 8.380 nan 0.000 0.426 118 V N 1.007 120.734 119.914 -0.312 0.000 2.255 118 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 118 V C 1.835 177.878 176.094 -0.085 0.000 1.051 118 V CA 1.534 63.687 62.300 -0.246 0.000 1.018 118 V CB -0.851 30.775 31.823 -0.328 0.000 0.641 118 V HN 0.344 nan 8.190 nan 0.000 0.445 119 Y N -0.230 120.059 120.300 -0.018 0.000 2.207 119 Y HA -0.265 4.282 4.550 -0.004 0.000 0.287 119 Y C 2.832 178.731 175.900 -0.002 0.000 1.156 119 Y CA 1.572 59.671 58.100 -0.002 0.000 1.182 119 Y CB -0.229 38.233 38.460 0.003 0.000 0.979 119 Y HN 0.106 nan 8.280 nan 0.000 0.521 120 R N 0.724 121.301 120.500 0.127 0.000 2.075 120 R HA -0.144 4.193 4.340 -0.005 0.000 0.232 120 R C 2.039 178.372 176.300 0.055 0.000 1.126 120 R CA 1.219 57.362 56.100 0.072 0.000 0.963 120 R CB -0.338 29.981 30.300 0.032 0.000 0.858 120 R HN 0.337 nan 8.270 nan 0.000 0.435 121 L N 0.094 121.340 121.223 0.038 0.000 2.141 121 L HA -0.041 4.296 4.340 -0.005 0.000 0.209 121 L C 2.523 179.430 176.870 0.062 0.000 1.094 121 L CA 0.988 55.852 54.840 0.041 0.000 0.763 121 L CB -0.349 41.728 42.059 0.030 0.000 0.908 121 L HN 0.278 nan 8.230 nan 0.000 0.437 122 A N -0.130 122.743 122.820 0.088 0.000 2.070 122 A HA -0.111 4.206 4.320 -0.005 0.000 0.220 122 A C 2.176 179.803 177.584 0.072 0.000 1.159 122 A CA 1.147 53.241 52.037 0.095 0.000 0.656 122 A CB -0.548 18.538 19.000 0.143 0.000 0.800 122 A HN 0.404 nan 8.150 nan 0.000 0.453 123 L N -1.731 119.532 121.223 0.066 0.000 2.395 123 L HA -0.034 4.303 4.340 -0.005 0.000 0.218 123 L C 1.838 178.731 176.870 0.037 0.000 1.130 123 L CA 1.061 55.928 54.840 0.046 0.000 0.826 123 L CB -0.087 41.998 42.059 0.043 0.000 0.941 123 L HN 0.288 nan 8.230 nan 0.000 0.451 124 K N -1.447 118.976 120.400 0.040 0.000 2.374 124 K HA 0.160 4.477 4.320 -0.005 0.000 0.202 124 K C -0.025 176.595 176.600 0.034 0.000 1.040 124 K CA 0.047 56.353 56.287 0.033 0.000 1.085 124 K CB 0.955 33.473 32.500 0.030 0.000 0.873 124 K HN 0.008 nan 8.250 nan 0.000 0.539 125 T N 1.613 116.192 114.554 0.041 0.000 2.797 125 T HA 0.175 4.522 4.350 -0.005 0.000 0.279 125 T C -0.123 174.601 174.700 0.040 0.000 0.991 125 T CA -0.774 61.352 62.100 0.043 0.000 0.979 125 T CB 1.619 70.520 68.868 0.057 0.000 0.943 125 T HN 0.176 nan 8.240 nan 0.000 0.444 126 T N 1.447 116.021 114.554 0.033 0.000 2.910 126 T HA 0.380 4.727 4.350 -0.005 0.000 0.293 126 T C 1.631 176.350 174.700 0.031 0.000 1.015 126 T CA -0.831 61.286 62.100 0.028 0.000 1.094 126 T CB 0.496 69.377 68.868 0.022 0.000 0.968 126 T HN 0.416 nan 8.240 nan 0.000 0.521 127 L N 0.859 122.099 121.223 0.028 0.000 2.043 127 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 127 L C 2.876 179.759 176.870 0.023 0.000 1.075 127 L CA 1.717 56.574 54.840 0.027 0.000 0.752 127 L CB -0.547 41.525 42.059 0.022 0.000 0.891 127 L HN 0.728 nan 8.230 nan 0.000 0.432 128 K N 0.263 120.673 120.400 0.018 0.000 2.032 128 K HA -0.241 4.076 4.320 -0.005 0.000 0.209 128 K C 2.215 178.824 176.600 0.015 0.000 1.048 128 K CA 1.587 57.882 56.287 0.014 0.000 0.927 128 K CB -0.133 32.374 32.500 0.011 0.000 0.712 128 K HN 0.005 nan 8.250 nan 0.000 0.441 129 R N -0.158 120.354 120.500 0.020 0.000 2.075 129 R HA 0.021 4.357 4.340 -0.005 0.000 0.232 129 R C 2.005 178.321 176.300 0.027 0.000 1.126 129 R CA 1.494 57.607 56.100 0.021 0.000 0.963 129 R CB -0.586 29.728 30.300 0.025 0.000 0.858 129 R HN 0.249 nan 8.270 nan 0.000 0.435 130 A N 0.923 123.765 122.820 0.037 0.000 1.883 130 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 130 A C 2.201 179.806 177.584 0.035 0.000 1.186 130 A CA 1.752 53.819 52.037 0.050 0.000 0.624 130 A CB -0.555 18.482 19.000 0.062 0.000 0.822 130 A HN 0.388 nan 8.150 nan 0.000 0.444 131 R N -0.955 119.558 120.500 0.022 0.000 2.073 131 R HA -0.096 4.241 4.340 -0.005 0.000 0.234 131 R C 2.502 178.800 176.300 -0.004 0.000 1.134 131 R CA 1.599 57.703 56.100 0.007 0.000 0.952 131 R CB -0.325 29.978 30.300 0.005 0.000 0.850 131 R HN 0.494 nan 8.270 nan 0.000 0.433 132 R N 0.351 120.850 120.500 -0.001 0.000 2.105 132 R HA -0.113 4.224 4.340 -0.005 0.000 0.239 132 R C 2.493 178.783 176.300 -0.017 0.000 1.135 132 R CA 1.756 57.851 56.100 -0.009 0.000 0.967 132 R CB -0.298 29.999 30.300 -0.005 0.000 0.861 132 R HN 0.276 nan 8.270 nan 0.000 0.442 133 S N -0.183 115.512 115.700 -0.007 0.000 2.447 133 S HA -0.056 4.411 4.470 -0.005 0.000 0.233 133 S C 1.696 176.277 174.600 -0.032 0.000 1.006 133 S CA 0.844 59.037 58.200 -0.012 0.000 0.957 133 S CB 0.154 63.365 63.200 0.019 0.000 0.773 133 S HN 0.125 nan 8.310 nan 0.000 0.507 134 M N 0.826 120.404 119.600 -0.038 0.000 2.371 134 M HA 0.335 4.812 4.480 -0.005 0.000 0.246 134 M C 1.459 177.709 176.300 -0.084 0.000 1.103 134 M CA 0.140 55.392 55.300 -0.080 0.000 1.010 134 M CB -0.547 32.001 32.600 -0.087 0.000 1.457 134 M HN 0.422 nan 8.290 nan 0.000 0.486 135 E N 0.855 121.019 120.200 -0.060 0.000 2.097 135 E HA -0.159 4.188 4.350 -0.005 0.000 0.196 135 E C 1.616 178.180 176.600 -0.060 0.000 1.000 135 E CA 1.156 57.524 56.400 -0.053 0.000 0.804 135 E CB -0.018 29.658 29.700 -0.040 0.000 0.740 135 E HN 0.447 nan 8.360 nan 0.000 0.454 136 L N 0.046 121.227 121.223 -0.069 0.000 2.558 136 L HA 0.059 4.396 4.340 -0.005 0.000 0.225 136 L C 1.764 178.589 176.870 -0.076 0.000 1.128 136 L CA 0.217 55.016 54.840 -0.067 0.000 0.868 136 L CB 0.136 42.152 42.059 -0.071 0.000 1.006 136 L HN 0.147 nan 8.230 nan 0.000 0.454 137 I N -0.785 119.721 120.570 -0.106 0.000 3.445 137 I HA 0.140 4.307 4.170 -0.005 0.000 0.288 137 I C 1.352 177.367 176.117 -0.170 0.000 1.198 137 I CA -0.093 61.121 61.300 -0.143 0.000 1.417 137 I CB 0.225 38.098 38.000 -0.212 0.000 1.205 137 I HN 0.010 nan 8.210 nan 0.000 0.448 138 A N 2.117 124.837 122.820 -0.166 0.000 2.440 138 A HA 0.236 4.553 4.320 -0.005 0.000 0.251 138 A C 0.489 178.019 177.584 -0.090 0.000 1.089 138 A CA -0.115 51.825 52.037 -0.161 0.000 0.779 138 A CB 0.152 19.076 19.000 -0.127 0.000 1.022 138 A HN 0.213 nan 8.150 nan 0.000 0.492 139 R N 1.234 121.692 120.500 -0.071 0.000 2.697 139 R HA -0.025 4.312 4.340 -0.005 0.000 0.265 139 R C 0.100 176.384 176.300 -0.027 0.000 1.009 139 R CA 0.322 56.403 56.100 -0.031 0.000 1.099 139 R CB 0.301 30.591 30.300 -0.015 0.000 0.965 139 R HN 0.864 nan 8.270 nan 0.000 0.428 140 E N 1.687 121.879 120.200 -0.014 0.000 2.376 140 E HA -0.063 4.284 4.350 -0.005 0.000 0.266 140 E C -0.894 175.699 176.600 -0.011 0.000 1.009 140 E CA 0.546 56.938 56.400 -0.013 0.000 0.902 140 E CB 0.568 30.265 29.700 -0.006 0.000 0.972 140 E HN 0.312 nan 8.360 nan 0.000 0.439 141 D N 3.048 123.440 120.400 -0.013 0.000 2.738 141 D HA 0.040 4.677 4.640 -0.005 0.000 0.218 141 D C 0.153 176.447 176.300 -0.010 0.000 1.345 141 D CA -0.252 53.741 54.000 -0.012 0.000 0.943 141 D CB 1.100 41.891 40.800 -0.015 0.000 1.514 141 D HN 0.452 nan 8.370 nan 0.000 0.585 142 E N 1.332 121.528 120.200 -0.007 0.000 2.204 142 E HA -0.061 4.286 4.350 -0.005 0.000 0.194 142 E C 0.007 176.603 176.600 -0.006 0.000 0.989 142 E CA 0.601 56.997 56.400 -0.006 0.000 0.824 142 E CB 0.275 29.972 29.700 -0.005 0.000 0.756 142 E HN 0.255 nan 8.360 nan 0.000 0.477 143 N N 1.988 120.684 118.700 -0.006 0.000 2.898 143 N HA 0.227 4.964 4.740 -0.005 0.000 0.245 143 N C -2.702 172.804 175.510 -0.007 0.000 1.185 143 N CA -1.292 51.755 53.050 -0.006 0.000 0.879 143 N CB 1.315 39.800 38.487 -0.004 0.000 1.157 143 N HN -0.058 nan 8.380 nan 0.000 0.503 144 P HA -0.006 nan 4.420 nan 0.000 0.264 144 P C 0.117 177.414 177.300 -0.005 0.000 1.183 144 P CA 0.321 63.416 63.100 -0.009 0.000 0.763 144 P CB 0.871 32.566 31.700 -0.008 0.000 0.807 145 K N 1.923 122.319 120.400 -0.006 0.000 2.090 145 K HA 0.199 4.515 4.320 -0.005 0.000 0.249 145 K C 1.308 177.912 176.600 0.007 0.000 0.995 145 K CA -0.720 55.565 56.287 -0.003 0.000 0.914 145 K CB 0.636 33.129 32.500 -0.013 0.000 1.057 145 K HN 0.035 nan 8.250 nan 0.000 0.462 146 V N 1.552 121.474 119.914 0.013 0.000 2.407 146 V HA -0.271 3.846 4.120 -0.005 0.000 0.248 146 V C 2.267 178.385 176.094 0.039 0.000 1.055 146 V CA 2.337 64.653 62.300 0.026 0.000 1.049 146 V CB -0.830 31.010 31.823 0.027 0.000 0.662 146 V HN 0.899 nan 8.190 nan 0.000 0.455 147 A N -0.433 122.405 122.820 0.030 0.000 1.997 147 A HA -0.353 3.964 4.320 -0.005 0.000 0.221 147 A C 2.270 179.906 177.584 0.086 0.000 1.172 147 A CA 2.295 54.360 52.037 0.047 0.000 0.645 147 A CB -0.601 18.402 19.000 0.005 0.000 0.813 147 A HN 0.654 nan 8.150 nan 0.000 0.454 148 E N -0.935 119.296 120.200 0.051 0.000 2.204 148 E HA -0.116 4.231 4.350 -0.005 0.000 0.195 148 E C 1.518 178.164 176.600 0.076 0.000 0.990 148 E CA 1.271 57.694 56.400 0.037 0.000 0.821 148 E CB -0.039 29.659 29.700 -0.004 0.000 0.750 148 E HN 0.367 nan 8.360 nan 0.000 0.477 149 V N 0.192 120.158 119.914 0.086 0.000 3.565 149 V HA 0.030 4.147 4.120 -0.005 0.000 0.260 149 V C 1.714 177.885 176.094 0.129 0.000 1.231 149 V CA 0.215 62.572 62.300 0.093 0.000 1.100 149 V CB 0.139 31.999 31.823 0.062 0.000 0.807 149 V HN 0.247 nan 8.190 nan 0.000 0.454 150 I N -0.899 119.753 120.570 0.137 0.000 2.406 150 I HA -0.187 3.979 4.170 -0.005 0.000 0.249 150 I C 2.203 178.439 176.117 0.197 0.000 1.122 150 I CA 1.534 62.918 61.300 0.140 0.000 1.431 150 I CB -0.338 37.727 38.000 0.108 0.000 1.087 150 I HN 0.400 nan 8.210 nan 0.000 0.424 151 Y N 3.107 123.460 120.300 0.089 0.000 2.069 151 Y HA -0.260 4.288 4.550 -0.004 0.000 0.278 151 Y C -0.472 175.589 175.900 0.268 0.000 1.175 151 Y CA 2.184 60.386 58.100 0.170 0.000 1.134 151 Y CB -1.255 37.316 38.460 0.185 0.000 0.965 151 Y HN 0.127 nan 8.280 nan 0.000 0.498 152 P HA -0.143 nan 4.420 nan 0.000 0.220 152 P C 1.716 179.181 177.300 0.275 0.000 1.152 152 P CA 2.090 65.421 63.100 0.384 0.000 0.812 152 P CB -0.569 31.278 31.700 0.245 0.000 0.792 153 I N -4.183 116.516 120.570 0.214 0.000 2.394 153 I HA -0.147 4.020 4.170 -0.005 0.000 0.251 153 I C 2.264 178.488 176.117 0.178 0.000 1.136 153 I CA 1.430 62.828 61.300 0.162 0.000 1.425 153 I CB -0.970 37.096 38.000 0.111 0.000 1.079 153 I HN -0.203 nan 8.210 nan 0.000 0.425 154 M N 0.812 120.530 119.600 0.197 0.000 2.099 154 M HA -0.209 4.268 4.480 -0.005 0.000 0.262 154 M C 2.513 179.167 176.300 0.590 0.000 1.067 154 M CA 2.001 57.453 55.300 0.253 0.000 1.124 154 M CB -0.508 32.068 32.600 -0.040 0.000 1.353 154 M HN 0.325 nan 8.290 nan 0.000 0.410 155 Q N 0.528 120.723 119.800 0.660 0.000 2.217 155 Q HA -0.177 4.160 4.340 -0.005 0.000 0.209 155 Q C 1.466 177.723 176.000 0.428 0.000 0.988 155 Q CA 1.858 57.900 55.803 0.398 0.000 0.878 155 Q CB -0.039 28.808 28.738 0.181 0.000 0.909 155 Q HN 0.578 nan 8.270 nan 0.000 0.424 156 V N -1.570 118.570 119.914 0.377 0.000 3.514 156 V HA 0.195 4.312 4.120 -0.005 0.000 0.301 156 V C 0.407 176.697 176.094 0.327 0.000 1.346 156 V CA -0.437 62.062 62.300 0.331 0.000 1.156 156 V CB -0.351 31.579 31.823 0.177 0.000 1.029 156 V HN 0.204 nan 8.190 nan 0.000 0.428 157 N N 2.965 121.874 118.700 0.348 0.000 2.454 157 N HA 0.118 4.855 4.740 -0.005 0.000 0.260 157 N C -1.228 174.444 175.510 0.270 0.000 1.218 157 N CA -0.862 52.272 53.050 0.140 0.000 0.904 157 N CB 1.835 40.234 38.487 -0.147 0.000 1.065 157 N HN 0.221 nan 8.380 nan 0.000 0.462 158 P HA -0.109 nan 4.420 nan 0.000 0.220 158 P C 1.506 178.898 177.300 0.154 0.000 1.148 158 P CA 0.719 63.939 63.100 0.201 0.000 0.803 158 P CB 0.348 32.098 31.700 0.082 0.000 0.782 159 L N -0.710 120.537 121.223 0.039 0.000 2.261 159 L HA -0.155 4.182 4.340 -0.005 0.000 0.216 159 L C 2.601 179.422 176.870 -0.081 0.000 1.114 159 L CA 1.560 56.393 54.840 -0.011 0.000 0.777 159 L CB -1.516 40.567 42.059 0.039 0.000 0.910 159 L HN 0.110 nan 8.230 nan 0.000 0.440 160 H N -2.109 116.969 119.070 0.014 0.000 2.495 160 H HA -0.017 4.535 4.556 -0.007 0.000 0.287 160 H C 0.899 175.873 175.328 -0.590 0.000 1.033 160 H CA 1.104 56.976 56.048 -0.293 0.000 1.307 160 H CB 0.179 29.621 29.762 -0.533 0.000 1.401 160 H HN 0.394 nan 8.280 nan 0.000 0.555 161 Y N 0.199 120.569 120.300 0.116 0.000 2.557 161 Y HA 0.206 4.755 4.550 -0.002 0.000 0.247 161 Y C 0.458 176.362 175.900 0.006 0.000 1.164 161 Y CA -0.521 57.607 58.100 0.046 0.000 1.218 161 Y CB 0.510 38.992 38.460 0.037 0.000 1.210 161 Y HN -0.045 nan 8.280 nan 0.000 0.529 162 E N 1.008 121.244 120.200 0.060 0.000 2.406 162 E HA 0.227 4.574 4.350 -0.005 0.000 0.258 162 E C 0.984 177.588 176.600 0.007 0.000 1.043 162 E CA 0.752 57.166 56.400 0.024 0.000 0.929 162 E CB 0.269 29.955 29.700 -0.024 0.000 0.969 162 E HN 0.622 nan 8.360 nan 0.000 0.462 163 G N 2.397 111.210 108.800 0.022 0.000 2.148 163 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.254 163 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.254 163 G C 0.164 175.079 174.900 0.026 0.000 0.981 163 G CA 0.086 45.193 45.100 0.012 0.000 0.670 163 G HN 0.423 nan 8.290 nan 0.000 0.528 164 V N 0.960 120.909 119.914 0.057 0.000 2.394 164 V HA 0.349 4.466 4.120 -0.005 0.000 0.282 164 V C 0.883 177.032 176.094 0.092 0.000 1.031 164 V CA -0.151 62.197 62.300 0.081 0.000 0.881 164 V CB 1.659 33.544 31.823 0.104 0.000 0.982 164 V HN 0.269 nan 8.190 nan 0.000 0.451 165 D N 2.655 123.115 120.400 0.099 0.000 2.240 165 D HA 0.071 4.708 4.640 -0.005 0.000 0.206 165 D C 0.135 176.484 176.300 0.082 0.000 0.963 165 D CA 1.181 55.242 54.000 0.101 0.000 0.863 165 D CB 1.187 42.079 40.800 0.154 0.000 0.973 165 D HN 0.331 nan 8.370 nan 0.000 0.501 166 V N 0.727 120.683 119.914 0.070 0.000 2.686 166 V HA 0.572 4.689 4.120 -0.005 0.000 0.306 166 V C -0.703 175.349 176.094 -0.069 0.000 1.065 166 V CA -0.933 61.346 62.300 -0.035 0.000 0.894 166 V CB 1.981 33.723 31.823 -0.135 0.000 1.004 166 V HN 0.080 nan 8.190 nan 0.000 0.424 167 A N 4.192 126.939 122.820 -0.122 0.000 2.350 167 A HA 0.947 5.264 4.320 -0.005 0.000 0.324 167 A C -0.991 176.473 177.584 -0.200 0.000 1.118 167 A CA -0.596 51.367 52.037 -0.124 0.000 0.783 167 A CB 1.779 20.713 19.000 -0.109 0.000 1.236 167 A HN 0.717 nan 8.150 nan 0.000 0.457 168 V N 1.070 120.878 119.914 -0.176 0.000 2.604 168 V HA 0.876 4.993 4.120 -0.005 0.000 0.305 168 V C 0.558 176.598 176.094 -0.090 0.000 1.043 168 V CA 0.262 62.466 62.300 -0.160 0.000 0.888 168 V CB 1.666 33.369 31.823 -0.200 0.000 0.995 168 V HN 1.458 nan 8.190 nan 0.000 0.429 169 G N 1.837 110.661 108.800 0.040 0.000 2.623 169 G HA2 0.641 4.598 3.960 -0.005 0.000 0.290 169 G HA3 0.641 4.598 3.960 -0.005 0.000 0.290 169 G C -0.412 174.532 174.900 0.074 0.000 1.437 169 G CA -0.113 45.028 45.100 0.068 0.000 0.798 169 G HN 0.999 nan 8.290 nan 0.000 0.488 170 G N -0.579 108.199 108.800 -0.037 0.000 2.572 170 G HA2 0.422 4.379 3.960 -0.005 0.000 0.261 170 G HA3 0.422 4.379 3.960 -0.005 0.000 0.261 170 G C 1.118 175.920 174.900 -0.162 0.000 1.197 170 G CA -0.535 44.520 45.100 -0.074 0.000 0.870 170 G HN 0.404 nan 8.290 nan 0.000 0.548 171 M N 0.638 120.137 119.600 -0.168 0.000 2.279 171 M HA -0.076 4.401 4.480 -0.005 0.000 0.264 171 M C 2.520 178.657 176.300 -0.272 0.000 1.062 171 M CA 1.013 56.151 55.300 -0.271 0.000 1.099 171 M CB -0.714 31.802 32.600 -0.141 0.000 1.394 171 M HN 0.827 nan 8.290 nan 0.000 0.426 172 E N 0.036 120.124 120.200 -0.187 0.000 2.333 172 E HA -0.206 4.141 4.350 -0.005 0.000 0.198 172 E C 1.090 177.564 176.600 -0.211 0.000 1.007 172 E CA 1.071 57.375 56.400 -0.160 0.000 0.845 172 E CB -0.507 29.133 29.700 -0.102 0.000 0.766 172 E HN 0.501 nan 8.360 nan 0.000 0.507 173 Q N 0.740 120.357 119.800 -0.305 0.000 2.403 173 Q HA 0.042 4.379 4.340 -0.005 0.000 0.203 173 Q C 2.103 177.755 176.000 -0.579 0.000 0.932 173 Q CA 0.663 56.205 55.803 -0.434 0.000 0.945 173 Q CB -0.052 28.343 28.738 -0.573 0.000 1.045 173 Q HN 0.596 nan 8.270 nan 0.000 0.511 174 R N 0.371 120.566 120.500 -0.508 0.000 2.115 174 R HA -0.061 4.276 4.340 -0.005 0.000 0.230 174 R C 1.484 177.698 176.300 -0.144 0.000 1.111 174 R CA 1.084 56.947 56.100 -0.396 0.000 0.976 174 R CB -0.163 29.909 30.300 -0.380 0.000 0.870 174 R HN -0.029 nan 8.270 nan 0.000 0.445 175 K N 0.931 121.251 120.400 -0.134 0.000 2.097 175 K HA 0.026 4.343 4.320 -0.005 0.000 0.205 175 K C 2.027 178.609 176.600 -0.030 0.000 1.050 175 K CA 1.407 57.660 56.287 -0.055 0.000 0.938 175 K CB -0.111 32.359 32.500 -0.050 0.000 0.718 175 K HN 0.160 nan 8.250 nan 0.000 0.442 176 I N 0.184 120.708 120.570 -0.076 0.000 2.226 176 I HA -0.308 3.858 4.170 -0.005 0.000 0.245 176 I C 1.903 178.069 176.117 0.081 0.000 1.100 176 I CA 1.497 62.794 61.300 -0.006 0.000 1.374 176 I CB -0.334 37.652 38.000 -0.023 0.000 1.057 176 I HN 0.325 nan 8.210 nan 0.000 0.413 177 H N -0.434 118.660 119.070 0.039 0.000 2.387 177 H HA -0.135 4.418 4.556 -0.006 0.000 0.299 177 H C 2.297 177.640 175.328 0.024 0.000 1.090 177 H CA 0.786 56.860 56.048 0.044 0.000 1.332 177 H CB 0.078 29.925 29.762 0.142 0.000 1.386 177 H HN 0.186 nan 8.280 nan 0.000 0.516 178 M N 0.491 120.184 119.600 0.154 0.000 2.108 178 M HA -0.182 4.295 4.480 -0.005 0.000 0.261 178 M C 2.398 178.731 176.300 0.056 0.000 1.066 178 M CA 1.108 56.458 55.300 0.082 0.000 1.107 178 M CB -0.875 31.758 32.600 0.054 0.000 1.356 178 M HN 0.360 nan 8.290 nan 0.000 0.406 179 L N -0.118 121.141 121.223 0.060 0.000 2.012 179 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 179 L C 2.398 179.292 176.870 0.041 0.000 1.073 179 L CA 1.985 56.856 54.840 0.052 0.000 0.748 179 L CB -0.614 41.485 42.059 0.066 0.000 0.891 179 L HN 0.291 nan 8.230 nan 0.000 0.431 180 A N -0.313 122.534 122.820 0.045 0.000 1.902 180 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 180 A C 2.175 179.722 177.584 -0.062 0.000 1.181 180 A CA 1.106 53.132 52.037 -0.019 0.000 0.623 180 A CB -0.467 18.488 19.000 -0.074 0.000 0.818 180 A HN 0.394 nan 8.150 nan 0.000 0.443 181 R N -0.016 120.458 120.500 -0.044 0.000 2.096 181 R HA -0.185 4.152 4.340 -0.005 0.000 0.240 181 R C 1.903 178.187 176.300 -0.026 0.000 1.139 181 R CA 1.828 57.901 56.100 -0.045 0.000 0.952 181 R CB -0.787 29.500 30.300 -0.022 0.000 0.854 181 R HN 0.741 nan 8.270 nan 0.000 0.436 182 E N 0.143 120.340 120.200 -0.006 0.000 2.110 182 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 182 E C 1.810 178.407 176.600 -0.003 0.000 0.988 182 E CA 0.834 57.234 56.400 -0.001 0.000 0.804 182 E CB 0.107 29.813 29.700 0.010 0.000 0.745 182 E HN 0.263 nan 8.360 nan 0.000 0.458 183 L N 0.232 121.452 121.223 -0.004 0.000 2.701 183 L HA 0.219 4.556 4.340 -0.005 0.000 0.238 183 L C 0.428 177.296 176.870 -0.004 0.000 1.106 183 L CA -0.211 54.631 54.840 0.003 0.000 0.898 183 L CB 0.524 42.594 42.059 0.019 0.000 1.188 183 L HN 0.011 nan 8.230 nan 0.000 0.508 184 L N 1.527 122.734 121.223 -0.027 0.000 2.371 184 L HA 0.171 4.508 4.340 -0.005 0.000 0.272 184 L C -0.779 176.077 176.870 -0.024 0.000 1.124 184 L CA -1.253 53.567 54.840 -0.033 0.000 0.816 184 L CB 0.895 42.898 42.059 -0.095 0.000 1.129 184 L HN -0.108 nan 8.230 nan 0.000 0.448 185 P HA -0.070 nan 4.420 nan 0.000 0.213 185 P C -0.442 176.852 177.300 -0.010 0.000 1.170 185 P CA 1.065 64.163 63.100 -0.005 0.000 0.889 185 P CB 0.164 31.866 31.700 0.004 0.000 0.782 186 K N 1.282 121.678 120.400 -0.007 0.000 2.172 186 K HA 0.324 4.641 4.320 -0.005 0.000 0.276 186 K C 0.080 176.658 176.600 -0.036 0.000 1.013 186 K CA -0.688 55.591 56.287 -0.013 0.000 0.913 186 K CB 1.405 33.905 32.500 0.001 0.000 1.055 186 K HN -0.019 nan 8.250 nan 0.000 0.461 187 K N 1.690 122.067 120.400 -0.039 0.000 2.412 187 K HA 0.130 4.447 4.320 -0.005 0.000 0.281 187 K C -0.392 176.169 176.600 -0.065 0.000 1.027 187 K CA -0.228 56.023 56.287 -0.059 0.000 0.989 187 K CB 0.865 33.338 32.500 -0.045 0.000 0.935 187 K HN 0.313 nan 8.250 nan 0.000 0.475 188 V N 3.644 123.489 119.914 -0.115 0.000 2.555 188 V HA 0.152 4.269 4.120 -0.005 0.000 0.302 188 V C -0.022 175.995 176.094 -0.127 0.000 1.038 188 V CA -1.059 61.172 62.300 -0.115 0.000 0.887 188 V CB 1.922 33.630 31.823 -0.191 0.000 0.991 188 V HN 0.450 nan 8.190 nan 0.000 0.434 189 V N 3.577 123.438 119.914 -0.088 0.000 2.521 189 V HA 0.092 4.209 4.120 -0.005 0.000 0.286 189 V C 0.281 176.260 176.094 -0.192 0.000 1.034 189 V CA -0.174 62.061 62.300 -0.108 0.000 1.045 189 V CB 0.644 32.435 31.823 -0.054 0.000 0.974 189 V HN 1.021 nan 8.190 nan 0.000 0.480 190 C N 6.638 125.785 119.300 -0.255 0.000 2.388 190 C HA 0.622 5.079 4.460 -0.005 0.000 0.362 190 C C 0.231 174.962 174.990 -0.432 0.000 1.266 190 C CA -0.877 57.898 59.018 -0.405 0.000 2.028 190 C CB -0.294 27.111 27.740 -0.559 0.000 2.440 190 C HN 0.692 nan 8.230 nan 0.000 0.547 191 I N 2.414 122.745 120.570 -0.399 0.000 2.382 191 I HA 0.306 4.473 4.170 -0.005 0.000 0.286 191 I C -0.249 175.718 176.117 -0.251 0.000 1.002 191 I CA -0.130 60.976 61.300 -0.323 0.000 1.135 191 I CB 0.712 38.561 38.000 -0.251 0.000 1.288 191 I HN 0.749 nan 8.210 nan 0.000 0.448 192 H N 5.033 124.060 119.070 -0.070 0.000 2.457 192 H HA 0.430 4.983 4.556 -0.006 0.000 0.335 192 H C -0.563 174.708 175.328 -0.096 0.000 1.115 192 H CA -0.945 55.068 56.048 -0.059 0.000 1.219 192 H CB 1.337 31.084 29.762 -0.024 0.000 1.471 192 H HN 0.455 nan 8.280 nan 0.000 0.491 193 N N 3.412 122.125 118.700 0.021 0.000 2.430 193 N HA 0.234 4.971 4.740 -0.005 0.000 0.298 193 N C -2.622 172.820 175.510 -0.112 0.000 1.130 193 N CA -1.874 51.117 53.050 -0.098 0.000 0.894 193 N CB 1.734 40.135 38.487 -0.143 0.000 1.209 193 N HN 0.395 nan 8.380 nan 0.000 0.503 194 P HA 0.108 nan 4.420 nan 0.000 0.274 194 P C -0.418 176.792 177.300 -0.150 0.000 1.237 194 P CA -0.281 62.731 63.100 -0.147 0.000 0.793 194 P CB 0.749 32.351 31.700 -0.164 0.000 0.977 195 V N 3.151 123.018 119.914 -0.078 0.000 2.406 195 V HA 0.137 4.254 4.120 -0.005 0.000 0.272 195 V C 0.907 176.997 176.094 -0.007 0.000 1.043 195 V CA -0.609 61.663 62.300 -0.047 0.000 0.915 195 V CB 0.224 32.027 31.823 -0.034 0.000 0.988 195 V HN 0.368 nan 8.190 nan 0.000 0.466 196 L N 4.337 125.570 121.223 0.017 0.000 2.453 196 L HA 0.166 4.503 4.340 -0.005 0.000 0.272 196 L C 0.883 177.801 176.870 0.080 0.000 1.182 196 L CA 0.255 55.147 54.840 0.087 0.000 0.858 196 L CB 0.613 42.755 42.059 0.138 0.000 1.120 196 L HN 0.689 nan 8.230 nan 0.000 0.474 197 T N 2.060 116.676 114.554 0.102 0.000 2.913 197 T HA 0.272 4.619 4.350 -0.005 0.000 0.297 197 T C 0.586 175.331 174.700 0.076 0.000 1.029 197 T CA -0.404 61.745 62.100 0.081 0.000 1.104 197 T CB 1.333 70.262 68.868 0.102 0.000 0.964 197 T HN 0.761 nan 8.240 nan 0.000 0.532 198 G N 0.667 109.495 108.800 0.047 0.000 2.572 198 G HA2 0.389 4.346 3.960 -0.005 0.000 0.261 198 G HA3 0.389 4.346 3.960 -0.005 0.000 0.261 198 G C 1.061 175.990 174.900 0.050 0.000 1.197 198 G CA -0.818 44.305 45.100 0.039 0.000 0.870 198 G HN 0.789 nan 8.290 nan 0.000 0.548 199 L N 0.139 121.384 121.223 0.036 0.000 2.189 199 L HA -0.093 4.244 4.340 -0.005 0.000 0.214 199 L C 2.045 178.959 176.870 0.073 0.000 1.097 199 L CA 1.459 56.328 54.840 0.049 0.000 0.764 199 L CB -0.230 41.832 42.059 0.005 0.000 0.900 199 L HN 0.658 nan 8.230 nan 0.000 0.436 200 D N -1.052 119.366 120.400 0.030 0.000 2.339 200 D HA 0.049 4.686 4.640 -0.005 0.000 0.217 200 D C 1.526 177.771 176.300 -0.091 0.000 1.050 200 D CA 0.697 54.706 54.000 0.015 0.000 0.856 200 D CB 0.017 40.801 40.800 -0.028 0.000 0.922 200 D HN 0.215 nan 8.370 nan 0.000 0.518 201 G N 0.553 109.310 108.800 -0.072 0.000 2.168 201 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.263 201 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.263 201 G C 0.939 175.690 174.900 -0.249 0.000 0.977 201 G CA 0.705 45.662 45.100 -0.239 0.000 0.659 201 G HN 0.373 nan 8.290 nan 0.000 0.533 202 E N -0.133 119.974 120.200 -0.154 0.000 2.021 202 E HA 0.402 4.749 4.350 -0.005 0.000 0.189 202 E C 1.999 178.554 176.600 -0.075 0.000 0.980 202 E CA 1.977 58.304 56.400 -0.121 0.000 0.803 202 E CB -0.206 29.445 29.700 -0.082 0.000 0.766 202 E HN 0.758 nan 8.360 nan 0.000 0.449 203 G N -1.194 107.579 108.800 -0.045 0.000 3.253 203 G HA2 0.347 4.304 3.960 -0.005 0.000 0.175 203 G HA3 0.347 4.304 3.960 -0.005 0.000 0.175 203 G C -0.934 173.961 174.900 -0.009 0.000 1.098 203 G CA -0.599 44.486 45.100 -0.025 0.000 0.790 203 G HN -0.153 nan 8.290 nan 0.000 0.648 204 K N 0.437 120.835 120.400 -0.003 0.000 2.118 204 K HA 0.421 4.738 4.320 -0.005 0.000 0.254 204 K C -0.012 176.589 176.600 0.003 0.000 0.961 204 K CA -0.779 55.511 56.287 0.005 0.000 0.876 204 K CB 1.928 34.427 32.500 -0.002 0.000 1.077 204 K HN 0.542 nan 8.250 nan 0.000 0.440 205 M N 1.291 120.891 119.600 -0.000 0.000 2.250 205 M HA -0.048 4.429 4.480 -0.005 0.000 0.337 205 M C -0.293 175.950 176.300 -0.096 0.000 1.161 205 M CA 1.185 56.461 55.300 -0.041 0.000 1.088 205 M CB 0.354 32.923 32.600 -0.053 0.000 1.639 205 M HN 0.578 nan 8.290 nan 0.000 0.447 206 S N 1.733 117.372 115.700 -0.101 0.000 2.570 206 S HA 0.279 4.745 4.470 -0.005 0.000 0.286 206 S C 0.349 174.988 174.600 0.065 0.000 1.143 206 S CA -0.504 57.686 58.200 -0.017 0.000 0.921 206 S CB 1.210 64.436 63.200 0.042 0.000 1.108 206 S HN 0.857 nan 8.310 nan 0.000 0.456 207 S N 2.741 118.457 115.700 0.027 0.000 2.399 207 S HA -0.102 4.365 4.470 -0.005 0.000 0.231 207 S C 1.845 176.547 174.600 0.170 0.000 1.022 207 S CA 1.468 59.642 58.200 -0.042 0.000 0.983 207 S CB -0.357 62.849 63.200 0.011 0.000 0.803 207 S HN 1.048 nan 8.310 nan 0.000 0.480 208 S N 0.797 116.582 115.700 0.142 0.000 2.548 208 S HA 0.238 4.705 4.470 -0.005 0.000 0.215 208 S C 1.312 175.985 174.600 0.122 0.000 0.976 208 S CA -0.263 58.014 58.200 0.130 0.000 0.908 208 S CB -0.090 63.163 63.200 0.087 0.000 0.781 208 S HN 0.341 nan 8.310 nan 0.000 0.519 209 K N 0.889 121.371 120.400 0.136 0.000 2.379 209 K HA 0.217 4.534 4.320 -0.005 0.000 0.194 209 K C 1.064 177.728 176.600 0.106 0.000 1.031 209 K CA 0.421 56.765 56.287 0.096 0.000 1.037 209 K CB -0.093 32.444 32.500 0.062 0.000 0.824 209 K HN 0.510 nan 8.250 nan 0.000 0.516 210 G N 3.947 112.878 108.800 0.219 0.000 2.323 210 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.292 210 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.292 210 G C -0.171 174.630 174.900 -0.165 0.000 1.040 210 G CA 0.701 45.847 45.100 0.078 0.000 0.942 210 G HN 0.501 nan 8.290 nan 0.000 0.506 211 N N -0.720 117.947 118.700 -0.054 0.000 2.553 211 N HA 0.459 5.196 4.740 -0.005 0.000 0.298 211 N C -0.089 175.379 175.510 -0.070 0.000 1.596 211 N CA -0.574 52.417 53.050 -0.098 0.000 0.910 211 N CB -0.180 38.301 38.487 -0.010 0.000 1.336 211 N HN 0.597 nan 8.380 nan 0.000 0.497 212 F N -1.499 118.414 119.950 -0.062 0.000 2.664 212 F HA 0.740 5.265 4.527 -0.004 0.000 0.329 212 F C -0.673 175.115 175.800 -0.020 0.000 1.090 212 F CA -1.643 56.301 58.000 -0.093 0.000 0.978 212 F CB 1.204 40.066 39.000 -0.230 0.000 1.378 212 F HN -0.243 nan 8.300 nan 0.000 0.495 213 I N 1.980 122.717 120.570 0.279 0.000 2.378 213 I HA 0.597 4.764 4.170 -0.005 0.000 0.291 213 I C -0.253 176.100 176.117 0.393 0.000 0.992 213 I CA -1.033 60.391 61.300 0.206 0.000 1.154 213 I CB 1.610 39.653 38.000 0.073 0.000 1.315 213 I HN 0.929 nan 8.210 nan 0.000 0.448 214 A N 5.108 128.169 122.820 0.401 0.000 2.304 214 A HA 0.436 4.753 4.320 -0.005 0.000 0.301 214 A C 0.948 178.610 177.584 0.130 0.000 1.132 214 A CA -0.530 51.709 52.037 0.337 0.000 0.819 214 A CB 1.185 20.431 19.000 0.410 0.000 1.094 214 A HN 0.726 nan 8.150 nan 0.000 0.492 215 V N -0.760 119.181 119.914 0.045 0.000 3.217 215 V HA -0.034 4.083 4.120 -0.005 0.000 0.264 215 V C 0.836 176.895 176.094 -0.059 0.000 1.135 215 V CA 1.915 64.176 62.300 -0.065 0.000 1.142 215 V CB -0.731 30.978 31.823 -0.190 0.000 0.754 215 V HN 0.848 nan 8.190 nan 0.000 0.484 216 D N -1.429 118.969 120.400 -0.003 0.000 2.369 216 D HA 0.030 4.667 4.640 -0.005 0.000 0.211 216 D C -0.093 176.218 176.300 0.018 0.000 1.077 216 D CA -0.385 53.617 54.000 0.004 0.000 0.842 216 D CB -0.145 40.681 40.800 0.043 0.000 0.947 216 D HN 0.368 nan 8.370 nan 0.000 0.509 217 D N 2.365 122.786 120.400 0.035 0.000 2.601 217 D HA -0.054 4.583 4.640 -0.005 0.000 0.229 217 D C 0.696 176.997 176.300 0.003 0.000 1.140 217 D CA 0.434 54.451 54.000 0.028 0.000 0.862 217 D CB 0.988 41.809 40.800 0.034 0.000 1.192 217 D HN 0.208 nan 8.370 nan 0.000 0.480 218 S N 2.830 118.529 115.700 -0.001 0.000 2.568 218 S HA 0.116 4.583 4.470 -0.005 0.000 0.282 218 S C -1.679 172.915 174.600 -0.010 0.000 1.338 218 S CA -1.066 57.129 58.200 -0.008 0.000 1.045 218 S CB 1.412 64.607 63.200 -0.009 0.000 0.873 218 S HN 0.171 nan 8.310 nan 0.000 0.516 219 P HA -0.232 nan 4.420 nan 0.000 0.219 219 P C 1.208 178.502 177.300 -0.010 0.000 1.158 219 P CA 2.050 65.144 63.100 -0.010 0.000 0.895 219 P CB -0.081 31.613 31.700 -0.009 0.000 0.792 220 E N -0.572 119.622 120.200 -0.009 0.000 2.106 220 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 220 E C 2.123 178.716 176.600 -0.013 0.000 0.984 220 E CA 0.820 57.214 56.400 -0.009 0.000 0.806 220 E CB -0.549 29.146 29.700 -0.009 0.000 0.750 220 E HN 0.419 nan 8.360 nan 0.000 0.458 221 E N 1.039 121.230 120.200 -0.014 0.000 2.051 221 E HA -0.181 4.166 4.350 -0.005 0.000 0.192 221 E C 2.103 178.689 176.600 -0.022 0.000 0.991 221 E CA 0.836 57.225 56.400 -0.020 0.000 0.799 221 E CB -0.012 29.678 29.700 -0.016 0.000 0.748 221 E HN 0.219 nan 8.360 nan 0.000 0.449 222 I N 0.566 121.126 120.570 -0.017 0.000 2.226 222 I HA -0.294 3.873 4.170 -0.005 0.000 0.245 222 I C 2.600 178.707 176.117 -0.016 0.000 1.100 222 I CA 1.111 62.400 61.300 -0.017 0.000 1.374 222 I CB -0.213 37.778 38.000 -0.015 0.000 1.057 222 I HN 0.051 nan 8.210 nan 0.000 0.413 223 R N 0.622 121.115 120.500 -0.012 0.000 2.096 223 R HA -0.200 4.137 4.340 -0.005 0.000 0.240 223 R C 2.411 178.704 176.300 -0.011 0.000 1.139 223 R CA 1.749 57.844 56.100 -0.009 0.000 0.952 223 R CB -0.577 29.720 30.300 -0.005 0.000 0.854 223 R HN 0.409 nan 8.270 nan 0.000 0.436 224 A N 1.258 124.069 122.820 -0.016 0.000 1.897 224 A HA -0.142 4.175 4.320 -0.005 0.000 0.215 224 A C 1.923 179.493 177.584 -0.024 0.000 1.181 224 A CA 1.200 53.226 52.037 -0.018 0.000 0.620 224 A CB -0.193 18.794 19.000 -0.022 0.000 0.821 224 A HN 0.191 nan 8.150 nan 0.000 0.443 225 K N -0.278 120.101 120.400 -0.034 0.000 2.032 225 K HA -0.077 4.240 4.320 -0.005 0.000 0.209 225 K C 1.781 178.368 176.600 -0.022 0.000 1.048 225 K CA 1.664 57.925 56.287 -0.043 0.000 0.927 225 K CB -0.384 32.078 32.500 -0.063 0.000 0.712 225 K HN 0.514 nan 8.250 nan 0.000 0.441 226 I N 1.200 121.762 120.570 -0.014 0.000 2.226 226 I HA -0.298 3.869 4.170 -0.005 0.000 0.245 226 I C 2.534 178.650 176.117 -0.001 0.000 1.100 226 I CA 1.177 62.475 61.300 -0.004 0.000 1.374 226 I CB -0.215 37.783 38.000 -0.003 0.000 1.057 226 I HN 0.161 nan 8.210 nan 0.000 0.413 227 K N 1.278 121.675 120.400 -0.004 0.000 2.074 227 K HA -0.235 4.082 4.320 -0.005 0.000 0.209 227 K C 2.190 178.791 176.600 0.001 0.000 1.048 227 K CA 1.544 57.829 56.287 -0.002 0.000 0.926 227 K CB -0.025 32.473 32.500 -0.003 0.000 0.713 227 K HN 0.003 nan 8.250 nan 0.000 0.444 228 K N 0.458 120.859 120.400 0.001 0.000 2.486 228 K HA 0.081 4.398 4.320 -0.005 0.000 0.194 228 K C -0.329 176.288 176.600 0.028 0.000 1.033 228 K CA 0.388 56.681 56.287 0.008 0.000 1.004 228 K CB 0.075 32.574 32.500 -0.002 0.000 0.798 228 K HN 0.274 nan 8.250 nan 0.000 0.495 229 A N 1.145 123.983 122.820 0.030 0.000 2.450 229 A HA -0.012 4.305 4.320 -0.005 0.000 0.255 229 A C -0.564 177.081 177.584 0.100 0.000 1.096 229 A CA -0.270 51.804 52.037 0.063 0.000 0.778 229 A CB -0.263 18.765 19.000 0.047 0.000 1.031 229 A HN 0.330 nan 8.150 nan 0.000 0.494 230 Y N 1.730 122.036 120.300 0.010 0.000 2.865 230 Y HA 0.117 4.664 4.550 -0.005 0.000 0.338 230 Y C 0.443 176.365 175.900 0.037 0.000 1.269 230 Y CA 1.004 59.117 58.100 0.022 0.000 1.585 230 Y CB 0.069 38.542 38.460 0.021 0.000 1.224 230 Y HN 0.702 nan 8.280 nan 0.000 0.554 231 C N 10.071 129.142 119.300 -0.382 0.000 3.253 231 C HA 0.340 4.797 4.460 -0.005 0.000 0.230 231 C C -2.748 172.115 174.990 -0.211 0.000 1.124 231 C CA -1.629 57.232 59.018 -0.261 0.000 1.143 231 C CB -1.105 26.592 27.740 -0.072 0.000 1.794 231 C HN 0.778 nan 8.230 nan 0.000 0.617 232 P HA 0.289 nan 4.420 nan 0.000 0.271 232 P C 0.123 177.408 177.300 -0.025 0.000 1.220 232 P CA 0.562 63.542 63.100 -0.200 0.000 0.768 232 P CB 0.643 32.210 31.700 -0.222 0.000 0.848 233 A N 3.643 126.402 122.820 -0.102 0.000 2.603 233 A HA 0.328 4.645 4.320 -0.005 0.000 0.235 233 A C 1.723 179.148 177.584 -0.264 0.000 1.035 233 A CA 0.882 52.774 52.037 -0.241 0.000 0.755 233 A CB -1.370 17.409 19.000 -0.368 0.000 0.954 233 A HN 0.927 nan 8.150 nan 0.000 0.511 234 G N 0.753 109.213 108.800 -0.567 0.000 2.220 234 G HA2 -0.203 3.753 3.960 -0.005 0.000 0.269 234 G HA3 -0.203 3.753 3.960 -0.005 0.000 0.269 234 G C 0.268 175.130 174.900 -0.062 0.000 0.977 234 G CA 0.528 45.431 45.100 -0.328 0.000 0.634 234 G HN 1.640 nan 8.290 nan 0.000 0.539 235 V N 0.663 120.635 119.914 0.097 0.000 2.398 235 V HA 0.545 4.661 4.120 -0.005 0.000 0.286 235 V C 1.197 177.458 176.094 0.279 0.000 1.026 235 V CA -0.159 62.240 62.300 0.165 0.000 0.868 235 V CB 1.623 33.500 31.823 0.091 0.000 0.982 235 V HN 0.056 nan 8.190 nan 0.000 0.443 236 V N 2.684 122.720 119.914 0.203 0.000 2.908 236 V HA 0.116 4.233 4.120 -0.005 0.000 0.240 236 V C 1.027 177.200 176.094 0.133 0.000 1.117 236 V CA 0.356 62.756 62.300 0.167 0.000 1.133 236 V CB 0.172 32.088 31.823 0.155 0.000 0.857 236 V HN 0.933 nan 8.190 nan 0.000 0.478 237 E N 0.732 121.009 120.200 0.128 0.000 2.351 237 E HA 0.365 4.712 4.350 -0.005 0.000 0.266 237 E C 1.053 177.745 176.600 0.154 0.000 1.031 237 E CA 1.032 57.505 56.400 0.122 0.000 0.911 237 E CB 0.251 30.012 29.700 0.102 0.000 0.986 237 E HN 0.449 nan 8.360 nan 0.000 0.446 238 G N 4.170 113.063 108.800 0.156 0.000 2.175 238 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.244 238 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.244 238 G C 0.135 175.203 174.900 0.280 0.000 0.982 238 G CA 0.094 45.313 45.100 0.199 0.000 0.641 238 G HN 0.639 nan 8.290 nan 0.000 0.527 239 N N 1.420 120.243 118.700 0.204 0.000 2.415 239 N HA 0.368 5.105 4.740 -0.005 0.000 0.246 239 N C -0.759 174.818 175.510 0.111 0.000 1.078 239 N CA -1.721 51.411 53.050 0.137 0.000 0.942 239 N CB 1.623 40.129 38.487 0.033 0.000 1.140 239 N HN 0.142 nan 8.380 nan 0.000 0.501 240 P HA -0.036 nan 4.420 nan 0.000 0.229 240 P C 1.395 178.748 177.300 0.088 0.000 1.160 240 P CA 0.357 63.534 63.100 0.128 0.000 0.777 240 P CB 0.525 32.307 31.700 0.137 0.000 0.814 241 I N -0.979 119.611 120.570 0.033 0.000 2.315 241 I HA -0.119 4.048 4.170 -0.005 0.000 0.248 241 I C 2.347 178.448 176.117 -0.027 0.000 1.117 241 I CA 1.181 62.478 61.300 -0.006 0.000 1.404 241 I CB -1.507 36.457 38.000 -0.060 0.000 1.071 241 I HN -0.029 nan 8.210 nan 0.000 0.419 242 M N 0.295 119.853 119.600 -0.070 0.000 2.132 242 M HA -0.136 4.341 4.480 -0.005 0.000 0.263 242 M C 2.176 178.478 176.300 0.003 0.000 1.065 242 M CA 1.343 56.614 55.300 -0.048 0.000 1.122 242 M CB -0.961 31.589 32.600 -0.083 0.000 1.365 242 M HN 0.297 nan 8.290 nan 0.000 0.411 243 E N 0.194 120.403 120.200 0.016 0.000 2.070 243 E HA -0.220 4.127 4.350 -0.005 0.000 0.197 243 E C 2.040 178.688 176.600 0.079 0.000 1.004 243 E CA 1.401 57.811 56.400 0.016 0.000 0.805 243 E CB -0.267 29.552 29.700 0.198 0.000 0.744 243 E HN 0.456 nan 8.360 nan 0.000 0.451 244 I N 1.098 121.793 120.570 0.208 0.000 2.179 244 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 244 I C 2.592 178.853 176.117 0.240 0.000 1.088 244 I CA 0.981 62.502 61.300 0.368 0.000 1.357 244 I CB -0.349 37.785 38.000 0.224 0.000 1.051 244 I HN 0.088 nan 8.210 nan 0.000 0.409 245 A N 0.711 123.597 122.820 0.111 0.000 1.892 245 A HA -0.331 3.986 4.320 -0.005 0.000 0.218 245 A C 2.384 179.985 177.584 0.029 0.000 1.188 245 A CA 2.395 54.513 52.037 0.135 0.000 0.631 245 A CB -0.672 18.460 19.000 0.221 0.000 0.822 245 A HN 0.395 nan 8.150 nan 0.000 0.447 246 K N -1.656 118.481 120.400 -0.439 0.000 2.002 246 K HA -0.155 4.162 4.320 -0.005 0.000 0.209 246 K C 1.753 177.950 176.600 -0.672 0.000 1.048 246 K CA 1.910 57.572 56.287 -1.043 0.000 0.930 246 K CB -0.309 31.139 32.500 -1.752 0.000 0.714 246 K HN 0.639 nan 8.250 nan 0.000 0.438 247 Y N -1.646 118.469 120.300 -0.308 0.000 2.517 247 Y HA 0.052 4.600 4.550 -0.005 0.000 0.281 247 Y C 1.270 176.768 175.900 -0.670 0.000 1.125 247 Y CA 0.031 57.806 58.100 -0.541 0.000 1.283 247 Y CB 0.384 38.381 38.460 -0.772 0.000 1.042 247 Y HN 0.017 nan 8.280 nan 0.000 0.547 248 F N -1.948 118.047 119.950 0.074 0.000 2.711 248 F HA 0.201 4.725 4.527 -0.006 0.000 0.296 248 F C 0.351 176.163 175.800 0.020 0.000 1.096 248 F CA -0.420 57.612 58.000 0.054 0.000 1.280 248 F CB 0.082 39.141 39.000 0.098 0.000 1.060 248 F HN -0.228 nan 8.300 nan 0.000 0.608 249 L N 0.918 122.222 121.223 0.136 0.000 2.453 249 L HA 0.180 4.517 4.340 -0.005 0.000 0.261 249 L C 0.400 177.192 176.870 -0.129 0.000 1.179 249 L CA -0.295 54.516 54.840 -0.049 0.000 0.813 249 L CB 0.123 42.067 42.059 -0.192 0.000 1.110 249 L HN -0.022 nan 8.230 nan 0.000 0.466 250 E N 0.991 121.062 120.200 -0.216 0.000 2.175 250 E HA 0.300 4.647 4.350 -0.005 0.000 0.278 250 E C -1.468 174.932 176.600 -0.334 0.000 0.969 250 E CA -0.374 55.940 56.400 -0.143 0.000 0.796 250 E CB 1.332 30.994 29.700 -0.063 0.000 1.104 250 E HN 0.316 nan 8.360 nan 0.000 0.395 251 Y N 1.441 121.764 120.300 0.038 0.000 2.468 251 Y HA 0.352 4.899 4.550 -0.005 0.000 0.342 251 Y C -1.731 174.187 175.900 0.030 0.000 1.021 251 Y CA -2.177 55.945 58.100 0.038 0.000 1.079 251 Y CB 0.969 39.455 38.460 0.044 0.000 1.226 251 Y HN 0.348 nan 8.280 nan 0.000 0.460 252 P HA 0.228 nan 4.420 nan 0.000 0.275 252 P C -1.446 175.898 177.300 0.073 0.000 1.227 252 P CA -0.389 62.814 63.100 0.171 0.000 0.781 252 P CB 0.725 32.489 31.700 0.106 0.000 0.906 253 L N 2.288 123.562 121.223 0.085 0.000 2.313 253 L HA 0.524 4.861 4.340 -0.005 0.000 0.283 253 L C -0.234 176.651 176.870 0.026 0.000 1.013 253 L CA -0.108 54.712 54.840 -0.032 0.000 0.816 253 L CB 1.708 43.695 42.059 -0.120 0.000 1.236 253 L HN 0.349 nan 8.230 nan 0.000 0.419 254 T N 6.314 120.872 114.554 0.006 0.000 2.770 254 T HA 0.506 4.853 4.350 -0.005 0.000 0.297 254 T C -0.101 174.611 174.700 0.020 0.000 0.997 254 T CA -0.422 61.691 62.100 0.022 0.000 0.949 254 T CB -0.191 68.690 68.868 0.021 0.000 0.941 254 T HN 0.478 nan 8.240 nan 0.000 0.457 255 I N 5.383 125.973 120.570 0.032 0.000 2.322 255 I HA 0.257 4.424 4.170 -0.005 0.000 0.292 255 I C 0.675 176.816 176.117 0.040 0.000 1.060 255 I CA -0.643 60.678 61.300 0.036 0.000 1.309 255 I CB 0.775 38.804 38.000 0.047 0.000 1.415 255 I HN 0.468 nan 8.210 nan 0.000 0.492 256 K N 7.021 127.444 120.400 0.037 0.000 2.379 256 K HA 0.341 4.658 4.320 -0.005 0.000 0.284 256 K C -0.623 176.014 176.600 0.060 0.000 1.044 256 K CA -0.133 56.180 56.287 0.043 0.000 0.974 256 K CB 0.652 33.174 32.500 0.037 0.000 0.962 256 K HN 0.509 nan 8.250 nan 0.000 0.474 257 R N 2.913 123.458 120.500 0.076 0.000 2.774 257 R HA 0.419 4.756 4.340 -0.005 0.000 0.272 257 R C -2.794 173.578 176.300 0.121 0.000 1.000 257 R CA -2.160 54.011 56.100 0.118 0.000 0.906 257 R CB 0.051 30.442 30.300 0.151 0.000 1.227 257 R HN 0.349 nan 8.270 nan 0.000 0.468 258 P HA -0.045 nan 4.420 nan 0.000 0.265 258 P C -0.083 177.243 177.300 0.044 0.000 1.187 258 P CA 0.055 63.206 63.100 0.085 0.000 0.766 258 P CB 0.846 32.586 31.700 0.067 0.000 0.820 259 E N 2.610 122.807 120.200 -0.006 0.000 2.267 259 E HA -0.220 4.127 4.350 -0.005 0.000 0.197 259 E C 1.694 178.254 176.600 -0.067 0.000 0.998 259 E CA 1.576 57.964 56.400 -0.019 0.000 0.830 259 E CB -0.226 29.462 29.700 -0.021 0.000 0.751 259 E HN 0.497 nan 8.360 nan 0.000 0.491 260 K N -1.018 119.276 120.400 -0.177 0.000 2.288 260 K HA -0.085 4.232 4.320 -0.005 0.000 0.201 260 K C 1.188 177.600 176.600 -0.314 0.000 1.048 260 K CA 1.022 57.127 56.287 -0.302 0.000 0.956 260 K CB -0.172 32.052 32.500 -0.460 0.000 0.746 260 K HN 0.166 nan 8.250 nan 0.000 0.461 261 F N 0.573 120.531 119.950 0.014 0.000 2.727 261 F HA 0.252 4.776 4.527 -0.005 0.000 0.302 261 F C 1.228 177.032 175.800 0.008 0.000 1.097 261 F CA 0.038 58.048 58.000 0.017 0.000 1.330 261 F CB 1.224 40.241 39.000 0.027 0.000 1.084 261 F HN 0.359 nan 8.300 nan 0.000 0.578 262 G N -0.146 108.735 108.800 0.136 0.000 2.260 262 G HA2 0.126 4.083 3.960 -0.005 0.000 0.179 262 G HA3 0.126 4.083 3.960 -0.005 0.000 0.179 262 G C 0.508 175.445 174.900 0.061 0.000 1.002 262 G CA -0.318 44.830 45.100 0.081 0.000 0.677 262 G HN 0.879 nan 8.290 nan 0.000 0.486 263 G N -0.079 108.762 108.800 0.069 0.000 2.860 263 G HA2 0.157 4.114 3.960 -0.005 0.000 0.553 263 G HA3 0.157 4.114 3.960 -0.005 0.000 0.553 263 G C -0.381 174.551 174.900 0.054 0.000 1.439 263 G CA 0.070 45.200 45.100 0.050 0.000 0.879 263 G HN 0.913 nan 8.290 nan 0.000 0.545 264 D N -0.523 119.904 120.400 0.044 0.000 2.648 264 D HA 0.276 4.913 4.640 -0.005 0.000 0.229 264 D C 0.547 176.870 176.300 0.039 0.000 1.119 264 D CA 0.646 54.670 54.000 0.041 0.000 0.850 264 D CB 1.078 41.897 40.800 0.032 0.000 1.169 264 D HN 0.720 nan 8.370 nan 0.000 0.489 265 L N 2.021 123.269 121.223 0.041 0.000 2.362 265 L HA 0.418 4.755 4.340 -0.005 0.000 0.275 265 L C -0.591 176.305 176.870 0.043 0.000 0.998 265 L CA -0.227 54.636 54.840 0.040 0.000 0.820 265 L CB 2.217 44.302 42.059 0.042 0.000 1.270 265 L HN 0.169 nan 8.230 nan 0.000 0.415 266 T N 4.851 119.430 114.554 0.042 0.000 2.772 266 T HA 0.610 4.957 4.350 -0.005 0.000 0.288 266 T C -0.732 174.005 174.700 0.062 0.000 0.994 266 T CA -0.332 61.798 62.100 0.049 0.000 0.951 266 T CB 0.959 69.851 68.868 0.040 0.000 0.933 266 T HN 0.412 nan 8.240 nan 0.000 0.447 267 V N 4.317 124.289 119.914 0.097 0.000 2.417 267 V HA 0.390 4.507 4.120 -0.005 0.000 0.291 267 V C 0.863 177.064 176.094 0.178 0.000 1.024 267 V CA -0.912 61.461 62.300 0.122 0.000 0.861 267 V CB 1.533 33.458 31.823 0.170 0.000 0.985 267 V HN 0.822 nan 8.190 nan 0.000 0.436 268 N N 2.238 120.999 118.700 0.101 0.000 2.353 268 N HA 0.055 4.792 4.740 -0.005 0.000 0.185 268 N C 0.428 175.980 175.510 0.070 0.000 1.098 268 N CA 0.456 53.570 53.050 0.107 0.000 0.872 268 N CB 0.869 39.390 38.487 0.057 0.000 0.970 268 N HN 0.809 nan 8.380 nan 0.000 0.467 269 S N -1.305 114.345 115.700 -0.083 0.000 2.547 269 S HA 0.137 4.604 4.470 -0.005 0.000 0.270 269 S C 0.342 174.479 174.600 -0.771 0.000 1.150 269 S CA -0.861 57.090 58.200 -0.416 0.000 0.850 269 S CB 1.007 64.074 63.200 -0.221 0.000 1.118 269 S HN 0.113 nan 8.310 nan 0.000 0.461 270 Y N 2.463 121.919 120.300 -1.406 0.000 2.151 270 Y HA -0.182 4.365 4.550 -0.004 0.000 0.284 270 Y C 2.310 178.003 175.900 -0.345 0.000 1.166 270 Y CA 2.634 60.230 58.100 -0.839 0.000 1.163 270 Y CB -0.258 37.839 38.460 -0.604 0.000 0.974 270 Y HN 0.841 nan 8.280 nan 0.000 0.511 271 E N 0.480 120.418 120.200 -0.436 0.000 2.118 271 E HA -0.246 4.101 4.350 -0.005 0.000 0.195 271 E C 1.779 178.196 176.600 -0.304 0.000 0.992 271 E CA 1.793 57.982 56.400 -0.352 0.000 0.804 271 E CB -0.730 28.878 29.700 -0.152 0.000 0.741 271 E HN 0.710 nan 8.360 nan 0.000 0.458 272 E N 0.737 120.789 120.200 -0.247 0.000 2.051 272 E HA -0.148 4.199 4.350 -0.005 0.000 0.192 272 E C 2.200 178.704 176.600 -0.159 0.000 0.991 272 E CA 0.940 57.244 56.400 -0.160 0.000 0.799 272 E CB -0.235 29.408 29.700 -0.095 0.000 0.748 272 E HN 0.093 nan 8.360 nan 0.000 0.449 273 L N 1.605 122.701 121.223 -0.211 0.000 2.042 273 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 273 L C 2.195 178.955 176.870 -0.182 0.000 1.076 273 L CA 1.808 56.563 54.840 -0.141 0.000 0.749 273 L CB -0.211 41.798 42.059 -0.083 0.000 0.893 273 L HN 0.088 nan 8.230 nan 0.000 0.432 274 E N -0.940 119.009 120.200 -0.418 0.000 2.077 274 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 274 E C 2.147 178.691 176.600 -0.094 0.000 0.989 274 E CA 1.413 57.633 56.400 -0.300 0.000 0.800 274 E CB -0.002 29.401 29.700 -0.495 0.000 0.746 274 E HN 0.742 nan 8.360 nan 0.000 0.452 275 S N 0.827 116.458 115.700 -0.114 0.000 2.368 275 S HA -0.120 4.347 4.470 -0.005 0.000 0.224 275 S C 2.163 176.741 174.600 -0.037 0.000 1.029 275 S CA 0.601 58.765 58.200 -0.061 0.000 0.988 275 S CB -0.598 62.563 63.200 -0.065 0.000 0.838 275 S HN 0.219 nan 8.310 nan 0.000 0.462 276 L N -0.236 120.969 121.223 -0.030 0.000 2.043 276 L HA -0.110 4.227 4.340 -0.005 0.000 0.212 276 L C 2.534 179.402 176.870 -0.005 0.000 1.075 276 L CA 1.967 56.797 54.840 -0.016 0.000 0.752 276 L CB -0.587 41.473 42.059 0.002 0.000 0.891 276 L HN 0.281 nan 8.230 nan 0.000 0.432 277 F N 0.684 120.583 119.950 -0.085 0.000 2.098 277 F HA -0.157 4.367 4.527 -0.005 0.000 0.294 277 F C 2.608 178.384 175.800 -0.040 0.000 1.107 277 F CA 1.453 59.417 58.000 -0.059 0.000 1.234 277 F CB -0.159 38.816 39.000 -0.040 0.000 1.002 277 F HN -0.176 nan 8.300 nan 0.000 0.472 278 K N 0.621 121.016 120.400 -0.007 0.000 2.160 278 K HA -0.236 4.081 4.320 -0.005 0.000 0.206 278 K C 1.484 178.016 176.600 -0.112 0.000 1.047 278 K CA 1.712 57.966 56.287 -0.056 0.000 0.930 278 K CB -0.920 31.583 32.500 0.005 0.000 0.720 278 K HN 0.631 nan 8.250 nan 0.000 0.450 279 N N -0.313 118.318 118.700 -0.115 0.000 2.236 279 N HA -0.026 4.711 4.740 -0.005 0.000 0.196 279 N C -0.566 174.848 175.510 -0.160 0.000 1.114 279 N CA -0.005 52.979 53.050 -0.110 0.000 0.859 279 N CB 0.404 38.848 38.487 -0.073 0.000 0.982 279 N HN -0.055 nan 8.380 nan 0.000 0.493 280 K N 0.141 120.384 120.400 -0.262 0.000 3.338 280 K HA -0.095 4.222 4.320 -0.005 0.000 0.281 280 K C -0.466 175.845 176.600 -0.481 0.000 1.286 280 K CA 0.508 56.532 56.287 -0.438 0.000 0.824 280 K CB -1.644 30.728 32.500 -0.213 0.000 1.480 280 K HN 0.390 nan 8.250 nan 0.000 0.522 281 E N 0.500 120.521 120.200 -0.299 0.000 2.489 281 E HA 0.044 4.391 4.350 -0.005 0.000 0.193 281 E C -0.011 176.470 176.600 -0.198 0.000 1.057 281 E CA 0.200 56.476 56.400 -0.206 0.000 0.866 281 E CB 0.260 29.896 29.700 -0.106 0.000 0.916 281 E HN 0.220 nan 8.360 nan 0.000 0.500 282 L N 0.606 121.667 121.223 -0.270 0.000 2.516 282 L HA 0.313 4.650 4.340 -0.005 0.000 0.267 282 L C -1.539 175.275 176.870 -0.093 0.000 0.957 282 L CA -0.675 54.109 54.840 -0.093 0.000 0.860 282 L CB 1.303 43.417 42.059 0.091 0.000 1.265 282 L HN -0.159 nan 8.230 nan 0.000 0.403 283 H N 4.669 123.738 119.070 -0.002 0.000 2.502 283 H HA 0.468 5.021 4.556 -0.005 0.000 0.338 283 H C -1.965 173.416 175.328 0.089 0.000 1.155 283 H CA -2.128 53.904 56.048 -0.027 0.000 1.237 283 H CB 1.662 31.348 29.762 -0.125 0.000 1.534 283 H HN 0.386 nan 8.280 nan 0.000 0.523 284 P HA -0.232 nan 4.420 nan 0.000 0.220 284 P C 1.585 178.940 177.300 0.091 0.000 1.155 284 P CA 1.811 65.052 63.100 0.234 0.000 0.880 284 P CB 0.284 32.041 31.700 0.096 0.000 0.790 285 M N -1.806 117.804 119.600 0.017 0.000 2.447 285 M HA -0.067 4.410 4.480 -0.005 0.000 0.264 285 M C 1.246 177.532 176.300 -0.023 0.000 1.095 285 M CA 1.350 56.634 55.300 -0.028 0.000 1.125 285 M CB -0.752 31.802 32.600 -0.076 0.000 1.389 285 M HN 0.033 nan 8.290 nan 0.000 0.459 286 D N 0.444 120.834 120.400 -0.016 0.000 2.162 286 D HA -0.060 4.577 4.640 -0.005 0.000 0.203 286 D C 2.087 178.408 176.300 0.036 0.000 0.967 286 D CA 0.562 54.567 54.000 0.008 0.000 0.840 286 D CB 0.202 41.008 40.800 0.010 0.000 0.972 286 D HN 0.284 nan 8.370 nan 0.000 0.482 287 L N 1.581 122.841 121.223 0.062 0.000 1.951 287 L HA -0.256 4.081 4.340 -0.005 0.000 0.222 287 L C 2.408 179.283 176.870 0.010 0.000 1.078 287 L CA 1.753 56.614 54.840 0.036 0.000 0.778 287 L CB -0.297 41.770 42.059 0.012 0.000 0.893 287 L HN -0.033 nan 8.230 nan 0.000 0.436 288 K N -0.333 120.071 120.400 0.007 0.000 2.107 288 K HA -0.246 4.071 4.320 -0.005 0.000 0.211 288 K C 1.724 178.327 176.600 0.005 0.000 1.049 288 K CA 1.972 58.259 56.287 0.001 0.000 0.927 288 K CB -0.347 32.153 32.500 0.001 0.000 0.714 288 K HN 0.526 nan 8.250 nan 0.000 0.452 289 N N 0.397 119.103 118.700 0.009 0.000 2.171 289 N HA -0.101 4.636 4.740 -0.005 0.000 0.184 289 N C 1.822 177.339 175.510 0.012 0.000 1.021 289 N CA 1.164 54.221 53.050 0.012 0.000 0.854 289 N CB -0.189 38.309 38.487 0.018 0.000 0.994 289 N HN 0.190 nan 8.380 nan 0.000 0.426 290 A N 1.134 123.963 122.820 0.015 0.000 1.877 290 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 290 A C 2.564 180.151 177.584 0.005 0.000 1.186 290 A CA 1.221 53.265 52.037 0.011 0.000 0.620 290 A CB -0.778 18.232 19.000 0.016 0.000 0.822 290 A HN 0.086 nan 8.150 nan 0.000 0.443 291 V N -0.113 119.805 119.914 0.007 0.000 2.295 291 V HA -0.233 3.884 4.120 -0.005 0.000 0.246 291 V C 3.079 179.177 176.094 0.007 0.000 1.049 291 V CA 1.921 64.227 62.300 0.011 0.000 1.024 291 V CB -1.276 30.555 31.823 0.014 0.000 0.648 291 V HN 0.616 nan 8.190 nan 0.000 0.447 292 A N -0.210 122.613 122.820 0.003 0.000 1.908 292 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 292 A C 2.175 179.759 177.584 -0.000 0.000 1.181 292 A CA 1.873 53.909 52.037 -0.000 0.000 0.627 292 A CB -0.412 18.588 19.000 -0.000 0.000 0.818 292 A HN 0.549 nan 8.150 nan 0.000 0.445 293 E N 0.080 120.281 120.200 0.003 0.000 2.107 293 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 293 E C 1.903 178.504 176.600 0.002 0.000 0.982 293 E CA 1.070 57.471 56.400 0.003 0.000 0.809 293 E CB -0.346 29.358 29.700 0.006 0.000 0.756 293 E HN 0.703 nan 8.360 nan 0.000 0.459 294 E N 0.899 121.099 120.200 0.001 0.000 2.158 294 E HA -0.029 4.318 4.350 -0.005 0.000 0.191 294 E C 2.403 179.012 176.600 0.014 0.000 0.982 294 E CA 0.099 56.501 56.400 0.003 0.000 0.823 294 E CB -0.265 29.428 29.700 -0.011 0.000 0.766 294 E HN 0.232 nan 8.360 nan 0.000 0.468 295 L N 0.764 121.993 121.223 0.010 0.000 2.012 295 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 295 L C 2.528 179.393 176.870 -0.007 0.000 1.073 295 L CA 1.131 55.971 54.840 -0.001 0.000 0.748 295 L CB -0.338 41.706 42.059 -0.025 0.000 0.891 295 L HN 0.103 nan 8.230 nan 0.000 0.431 296 I N -0.100 120.465 120.570 -0.008 0.000 2.208 296 I HA -0.360 3.807 4.170 -0.005 0.000 0.245 296 I C 2.519 178.632 176.117 -0.005 0.000 1.097 296 I CA 1.506 62.800 61.300 -0.010 0.000 1.363 296 I CB -0.224 37.771 38.000 -0.007 0.000 1.051 296 I HN 0.279 nan 8.210 nan 0.000 0.413 297 K N 0.510 120.912 120.400 0.004 0.000 2.103 297 K HA -0.067 4.250 4.320 -0.005 0.000 0.204 297 K C 2.082 178.694 176.600 0.019 0.000 1.052 297 K CA 1.284 57.576 56.287 0.009 0.000 0.945 297 K CB -0.219 32.288 32.500 0.011 0.000 0.722 297 K HN 0.303 nan 8.250 nan 0.000 0.443 298 I N 1.670 122.261 120.570 0.035 0.000 2.202 298 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 298 I C 2.192 178.329 176.117 0.033 0.000 1.091 298 I CA 1.195 62.539 61.300 0.074 0.000 1.368 298 I CB -0.201 37.884 38.000 0.142 0.000 1.058 298 I HN 0.045 nan 8.210 nan 0.000 0.410 299 L N 0.250 121.464 121.223 -0.015 0.000 2.291 299 L HA -0.155 4.182 4.340 -0.005 0.000 0.214 299 L C 2.458 179.288 176.870 -0.065 0.000 1.120 299 L CA 0.795 55.587 54.840 -0.081 0.000 0.799 299 L CB -0.640 41.366 42.059 -0.089 0.000 0.925 299 L HN 0.341 nan 8.230 nan 0.000 0.446 300 E N 1.340 121.520 120.200 -0.034 0.000 2.049 300 E HA -0.229 4.118 4.350 -0.005 0.000 0.198 300 E C -0.569 176.012 176.600 -0.032 0.000 1.007 300 E CA 1.764 58.146 56.400 -0.028 0.000 0.809 300 E CB -0.700 28.991 29.700 -0.015 0.000 0.749 300 E HN 0.287 nan 8.360 nan 0.000 0.450 301 P HA -0.155 nan 4.420 nan 0.000 0.218 301 P C 1.430 178.706 177.300 -0.040 0.000 1.148 301 P CA 1.337 64.424 63.100 -0.022 0.000 0.822 301 P CB -0.140 31.558 31.700 -0.003 0.000 0.784 302 I N -0.522 120.008 120.570 -0.066 0.000 2.193 302 I HA -0.156 4.011 4.170 -0.005 0.000 0.240 302 I C 2.978 179.046 176.117 -0.081 0.000 1.084 302 I CA 1.091 62.334 61.300 -0.094 0.000 1.365 302 I CB -0.508 37.388 38.000 -0.173 0.000 1.064 302 I HN -0.170 nan 8.210 nan 0.000 0.410 303 R N 1.574 122.030 120.500 -0.073 0.000 2.096 303 R HA -0.220 4.117 4.340 -0.005 0.000 0.240 303 R C 2.281 178.548 176.300 -0.055 0.000 1.139 303 R CA 1.743 57.810 56.100 -0.056 0.000 0.952 303 R CB -0.078 30.194 30.300 -0.046 0.000 0.854 303 R HN 0.261 nan 8.270 nan 0.000 0.436 304 K N 0.224 120.593 120.400 -0.051 0.000 2.001 304 K HA -0.215 4.102 4.320 -0.005 0.000 0.214 304 K C 2.180 178.744 176.600 -0.061 0.000 1.050 304 K CA 1.994 58.250 56.287 -0.053 0.000 0.934 304 K CB -0.341 32.135 32.500 -0.039 0.000 0.718 304 K HN 0.343 nan 8.250 nan 0.000 0.443 305 R N 1.640 122.110 120.500 -0.050 0.000 2.148 305 R HA -0.072 4.265 4.340 -0.005 0.000 0.227 305 R C 2.121 178.390 176.300 -0.052 0.000 1.103 305 R CA 1.155 57.227 56.100 -0.047 0.000 0.983 305 R CB -0.857 29.425 30.300 -0.030 0.000 0.874 305 R HN 0.224 nan 8.270 nan 0.000 0.451 306 L N 0.841 122.033 121.223 -0.051 0.000 2.131 306 L HA -0.080 4.257 4.340 -0.005 0.000 0.210 306 L C 2.411 179.237 176.870 -0.074 0.000 1.092 306 L CA 1.097 55.920 54.840 -0.027 0.000 0.759 306 L CB -0.333 41.724 42.059 -0.003 0.000 0.903 306 L HN 0.164 nan 8.230 nan 0.000 0.435 307 L N -0.401 120.746 121.223 -0.126 0.000 2.375 307 L HA -0.001 4.336 4.340 -0.005 0.000 0.215 307 L C 1.293 177.931 176.870 -0.388 0.000 1.108 307 L CA -0.177 54.523 54.840 -0.233 0.000 0.830 307 L CB -0.205 41.765 42.059 -0.147 0.000 0.959 307 L HN 0.325 nan 8.230 nan 0.000 0.457 308 E N 1.593 121.648 120.200 -0.240 0.000 2.534 308 E HA 0.038 4.385 4.350 -0.005 0.000 0.264 308 E C -0.426 176.001 176.600 -0.288 0.000 0.981 308 E CA 0.192 56.476 56.400 -0.192 0.000 0.948 308 E CB 0.195 29.852 29.700 -0.072 0.000 0.934 308 E HN 0.415 nan 8.360 nan 0.000 0.459 309 H N 0.000 119.065 119.070 -0.008 0.000 2.539 309 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 309 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 309 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496