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 3gk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDWKKIYEDR TCTADEAVKS IKSGDRVLFA HCVAEPPVLV EAMVANAAAY DATA SEQUENCE KNVTVSHMVT LGKGEYSKPE YKENFTFEGW FTSPSTRGSI AEGHGQFVPV DATA SEQUENCE FFHEVPSLIR KDIFHVDVFM VMVSPPDHNG FCCVGVSSDY TMQAIKSAKI DATA SEQUENCE VLAEVNDQVP VVYGDTFVHV SEIDKFVETS HPLPEIGLPK IGEVEAAIGK DATA SEQUENCE HCASLIEDGS TLQLGIGAIP DAVLSQLKDK KHLGIHSEMI SDGVVDLYEA DATA SEQUENCE GVIDCSQKSI DKGKMAITFL MGTKRLYDFA ANNPKVELKP VDYINHPSVV DATA SEQUENCE AQCSKMVCIN ACLQVDFMGQ IVSDSIGTKQ FSGVGGQVDF VRGASMSIDG DATA SEQUENCE KGKAIIAMPS VAKKKDGSMI SKIVPFIDHG AAVTTSRNDA DYVVTEYGIA DATA SEQUENCE EMKGKSLQDR ARALINIAHP DFKDELKAEF EKRFNAAFSA WSHPQFE 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 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 D N 0.998 121.374 120.400 -0.041 0.000 2.117 2 D HA -0.118 4.524 4.640 0.003 0.000 0.197 2 D C 1.804 178.138 176.300 0.056 0.000 0.987 2 D CA 1.929 55.942 54.000 0.021 0.000 0.829 2 D CB -0.265 40.585 40.800 0.083 0.000 0.961 2 D HN 0.664 nan 8.370 nan 0.000 0.460 3 W N 1.883 123.202 121.300 0.030 0.000 2.363 3 W HA -0.110 4.552 4.660 0.003 0.000 0.296 3 W C 1.425 177.928 176.519 -0.026 0.000 1.212 3 W CA 0.480 57.830 57.345 0.009 0.000 1.260 3 W CB -0.582 28.857 29.460 -0.035 0.000 1.131 3 W HN -0.069 nan 8.180 nan 0.000 0.530 4 K N 1.289 121.261 120.400 -0.713 0.000 2.097 4 K HA -0.170 4.152 4.320 0.003 0.000 0.206 4 K C 2.674 179.157 176.600 -0.196 0.000 1.049 4 K CA 2.654 58.504 56.287 -0.728 0.000 0.933 4 K CB -0.389 31.559 32.500 -0.919 0.000 0.717 4 K HN 0.230 nan 8.250 nan 0.000 0.442 5 K N 1.505 121.828 120.400 -0.129 0.000 2.057 5 K HA -0.079 4.243 4.320 0.003 0.000 0.206 5 K C 1.869 178.493 176.600 0.041 0.000 1.050 5 K CA 1.459 57.725 56.287 -0.035 0.000 0.935 5 K CB -0.893 31.590 32.500 -0.029 0.000 0.715 5 K HN 0.126 nan 8.250 nan 0.000 0.439 6 I N -0.922 119.709 120.570 0.102 0.000 2.127 6 I HA -0.239 3.933 4.170 0.003 0.000 0.241 6 I C 2.622 178.854 176.117 0.191 0.000 1.075 6 I CA 1.846 63.247 61.300 0.169 0.000 1.334 6 I CB -0.286 37.854 38.000 0.234 0.000 1.040 6 I HN 0.493 nan 8.210 nan 0.000 0.405 7 Y N 1.886 122.196 120.300 0.017 0.000 2.097 7 Y HA -0.285 4.267 4.550 0.003 0.000 0.282 7 Y C 2.533 178.354 175.900 -0.132 0.000 1.152 7 Y CA 1.866 59.832 58.100 -0.222 0.000 1.136 7 Y CB -0.298 38.028 38.460 -0.223 0.000 0.975 7 Y HN 0.155 nan 8.280 nan 0.000 0.498 8 E N -0.422 119.759 120.200 -0.031 0.000 2.110 8 E HA -0.213 4.138 4.350 0.003 0.000 0.193 8 E C 1.673 178.234 176.600 -0.065 0.000 0.988 8 E CA 1.263 57.610 56.400 -0.090 0.000 0.804 8 E CB -0.173 29.515 29.700 -0.020 0.000 0.745 8 E HN 0.532 nan 8.360 nan 0.000 0.458 9 D N 0.124 120.520 120.400 -0.006 0.000 2.263 9 D HA -0.093 4.549 4.640 0.003 0.000 0.208 9 D C 1.363 177.686 176.300 0.038 0.000 0.971 9 D CA 0.906 54.918 54.000 0.019 0.000 0.867 9 D CB 0.005 40.830 40.800 0.041 0.000 0.929 9 D HN 0.071 nan 8.370 nan 0.000 0.492 10 R N -0.476 120.068 120.500 0.073 0.000 2.362 10 R HA 0.157 4.499 4.340 0.003 0.000 0.227 10 R C 0.138 176.525 176.300 0.145 0.000 0.905 10 R CA 0.006 56.196 56.100 0.151 0.000 1.067 10 R CB 0.664 31.150 30.300 0.310 0.000 1.078 10 R HN -0.063 nan 8.270 nan 0.000 0.516 11 T N 1.485 116.037 114.554 -0.003 0.000 2.851 11 T HA 0.273 4.625 4.350 0.003 0.000 0.298 11 T C 0.349 175.039 174.700 -0.016 0.000 0.977 11 T CA -0.209 61.856 62.100 -0.059 0.000 1.126 11 T CB 0.750 69.480 68.868 -0.230 0.000 0.916 11 T HN 0.377 nan 8.240 nan 0.000 0.529 12 C N 1.224 120.526 119.300 0.002 0.000 3.316 12 C HA 0.872 5.334 4.460 0.003 0.000 0.360 12 C C 0.428 175.422 174.990 0.007 0.000 1.560 12 C CA -0.943 58.078 59.018 0.004 0.000 1.229 12 C CB 0.961 28.706 27.740 0.008 0.000 1.823 12 C HN 0.884 nan 8.230 nan 0.000 0.440 13 T N -0.826 113.733 114.554 0.008 0.000 2.874 13 T HA 0.582 4.934 4.350 0.003 0.000 0.281 13 T C 1.202 175.908 174.700 0.009 0.000 0.994 13 T CA 0.298 62.403 62.100 0.010 0.000 1.015 13 T CB 1.214 70.088 68.868 0.010 0.000 1.028 13 T HN 1.930 nan 8.240 nan 0.000 0.523 14 A N 1.245 124.069 122.820 0.007 0.000 1.908 14 A HA -0.107 4.214 4.320 0.003 0.000 0.218 14 A C 2.034 179.628 177.584 0.015 0.000 1.181 14 A CA 1.772 53.810 52.037 0.002 0.000 0.627 14 A CB -1.035 17.962 19.000 -0.006 0.000 0.818 14 A HN 0.930 nan 8.150 nan 0.000 0.445 15 D N -0.370 120.043 120.400 0.021 0.000 2.144 15 D HA -0.134 4.508 4.640 0.003 0.000 0.199 15 D C 1.887 178.207 176.300 0.035 0.000 0.984 15 D CA 1.479 55.498 54.000 0.032 0.000 0.834 15 D CB -0.338 40.477 40.800 0.025 0.000 0.955 15 D HN 0.679 nan 8.370 nan 0.000 0.465 16 E N 0.809 121.024 120.200 0.025 0.000 2.072 16 E HA -0.071 4.280 4.350 0.003 0.000 0.191 16 E C 2.195 178.813 176.600 0.030 0.000 0.985 16 E CA 0.802 57.217 56.400 0.025 0.000 0.801 16 E CB -0.028 29.683 29.700 0.017 0.000 0.750 16 E HN 0.159 nan 8.360 nan 0.000 0.452 17 A N 1.379 124.211 122.820 0.020 0.000 1.892 17 A HA -0.193 4.128 4.320 0.003 0.000 0.218 17 A C 2.520 180.125 177.584 0.035 0.000 1.188 17 A CA 1.928 53.972 52.037 0.011 0.000 0.631 17 A CB -1.051 17.941 19.000 -0.013 0.000 0.822 17 A HN 0.261 nan 8.150 nan 0.000 0.447 18 V N -2.419 117.533 119.914 0.063 0.000 3.305 18 V HA -0.062 4.059 4.120 0.003 0.000 0.269 18 V C 1.547 177.762 176.094 0.202 0.000 1.157 18 V CA 1.895 64.270 62.300 0.125 0.000 1.157 18 V CB -0.904 31.018 31.823 0.165 0.000 0.772 18 V HN 0.509 nan 8.190 nan 0.000 0.498 19 K N 0.982 121.464 120.400 0.137 0.000 2.439 19 K HA 0.032 4.353 4.320 0.003 0.000 0.197 19 K C 2.135 178.810 176.600 0.126 0.000 1.041 19 K CA 1.117 57.484 56.287 0.134 0.000 0.970 19 K CB -0.164 32.380 32.500 0.072 0.000 0.773 19 K HN 0.552 nan 8.250 nan 0.000 0.479 20 S N 1.092 116.851 115.700 0.099 0.000 2.453 20 S HA 0.020 4.492 4.470 0.003 0.000 0.231 20 S C 0.869 175.521 174.600 0.087 0.000 1.005 20 S CA 0.461 58.706 58.200 0.074 0.000 0.949 20 S CB -0.100 63.124 63.200 0.040 0.000 0.774 20 S HN 0.199 nan 8.310 nan 0.000 0.510 21 I N 2.941 123.580 120.570 0.115 0.000 2.496 21 I HA 0.148 4.320 4.170 0.003 0.000 0.285 21 I C 0.216 176.444 176.117 0.185 0.000 1.080 21 I CA -0.189 61.150 61.300 0.065 0.000 1.404 21 I CB 0.676 38.596 38.000 -0.133 0.000 1.403 21 I HN 0.158 nan 8.210 nan 0.000 0.539 22 K N 3.321 123.793 120.400 0.120 0.000 2.400 22 K HA 0.571 4.892 4.320 0.003 0.000 0.246 22 K C -0.653 176.031 176.600 0.141 0.000 0.995 22 K CA -0.891 55.500 56.287 0.174 0.000 0.840 22 K CB 1.320 33.891 32.500 0.119 0.000 1.293 22 K HN 0.350 nan 8.250 nan 0.000 0.445 23 S N 0.218 116.017 115.700 0.166 0.000 2.563 23 S HA 0.242 4.713 4.470 0.003 0.000 0.294 23 S C 1.178 175.824 174.600 0.076 0.000 1.279 23 S CA 0.971 59.243 58.200 0.120 0.000 1.069 23 S CB 0.146 63.404 63.200 0.097 0.000 0.828 23 S HN 1.038 nan 8.310 nan 0.000 0.497 24 G N 2.803 111.640 108.800 0.062 0.000 2.217 24 G HA2 -0.212 3.750 3.960 0.003 0.000 0.246 24 G HA3 -0.212 3.750 3.960 0.003 0.000 0.246 24 G C -0.242 174.691 174.900 0.056 0.000 0.990 24 G CA -0.042 45.090 45.100 0.053 0.000 0.627 24 G HN 0.649 nan 8.290 nan 0.000 0.522 25 D N 0.781 121.211 120.400 0.050 0.000 2.423 25 D HA 0.384 5.025 4.640 0.003 0.000 0.238 25 D C 1.005 177.326 176.300 0.035 0.000 1.142 25 D CA 0.162 54.192 54.000 0.050 0.000 0.884 25 D CB 0.384 41.195 40.800 0.018 0.000 1.199 25 D HN 0.355 nan 8.370 nan 0.000 0.438 26 R N 1.123 121.657 120.500 0.057 0.000 2.196 26 R HA 0.362 4.704 4.340 0.003 0.000 0.340 26 R C -0.711 175.563 176.300 -0.042 0.000 1.043 26 R CA -0.611 55.495 56.100 0.011 0.000 0.883 26 R CB 0.954 31.298 30.300 0.075 0.000 1.078 26 R HN 0.130 nan 8.270 nan 0.000 0.462 27 V N 5.099 124.948 119.914 -0.108 0.000 2.472 27 V HA 0.352 4.473 4.120 0.003 0.000 0.290 27 V C -0.477 175.494 176.094 -0.206 0.000 1.037 27 V CA -0.822 61.407 62.300 -0.119 0.000 0.908 27 V CB 1.617 33.351 31.823 -0.148 0.000 0.985 27 V HN 0.471 nan 8.190 nan 0.000 0.454 28 L N 5.265 126.460 121.223 -0.048 0.000 2.385 28 L HA 0.703 5.044 4.340 0.003 0.000 0.273 28 L C -1.049 175.940 176.870 0.197 0.000 0.990 28 L CA -0.081 54.737 54.840 -0.037 0.000 0.821 28 L CB 1.488 43.634 42.059 0.146 0.000 1.279 28 L HN 0.378 nan 8.230 nan 0.000 0.412 29 F N 3.171 123.100 119.950 -0.036 0.000 2.379 29 F HA 0.697 5.226 4.527 0.003 0.000 0.332 29 F C 0.999 176.861 175.800 0.104 0.000 1.096 29 F CA -0.913 57.014 58.000 -0.122 0.000 1.105 29 F CB 0.856 39.774 39.000 -0.137 0.000 1.189 29 F HN 0.684 nan 8.300 nan 0.000 0.515 30 A N 2.155 124.970 122.820 -0.009 0.000 2.520 30 A HA -0.006 4.315 4.320 0.003 0.000 0.235 30 A C 0.312 177.996 177.584 0.167 0.000 1.065 30 A CA -0.214 51.919 52.037 0.160 0.000 0.764 30 A CB -0.446 18.512 19.000 -0.071 0.000 1.002 30 A HN 0.871 nan 8.150 nan 0.000 0.502 31 H N 0.833 119.847 119.070 -0.092 0.000 2.964 31 H HA 0.147 4.705 4.556 0.002 0.000 0.328 31 H C 1.380 176.640 175.328 -0.113 0.000 1.030 31 H CA 0.737 56.708 56.048 -0.128 0.000 1.445 31 H CB 0.254 29.779 29.762 -0.395 0.000 1.449 31 H HN 1.098 nan 8.280 nan 0.000 0.581 32 C N 3.387 122.390 119.300 -0.494 0.000 0.444 32 C HA -0.383 4.079 4.460 0.003 0.000 0.029 32 C C 2.478 177.316 174.990 -0.253 0.000 0.241 32 C CA 1.418 60.119 59.018 -0.528 0.000 0.521 32 C CB -1.398 25.756 27.740 -0.977 0.000 3.212 32 C HN 0.779 nan 8.230 nan 0.000 1.115 33 V N 2.087 121.892 119.914 -0.182 0.000 2.759 33 V HA 0.033 4.155 4.120 0.003 0.000 0.256 33 V C 2.466 178.470 176.094 -0.151 0.000 1.080 33 V CA 2.539 64.761 62.300 -0.131 0.000 1.101 33 V CB -0.997 30.749 31.823 -0.129 0.000 0.698 33 V HN 1.060 nan 8.190 nan 0.000 0.477 34 A N -0.388 122.350 122.820 -0.137 0.000 2.238 34 A HA 0.040 4.362 4.320 0.003 0.000 0.208 34 A C 1.106 178.604 177.584 -0.143 0.000 1.177 34 A CA -0.091 51.873 52.037 -0.121 0.000 0.804 34 A CB -0.385 18.568 19.000 -0.077 0.000 0.823 34 A HN 0.587 nan 8.150 nan 0.000 0.482 35 E N 2.054 122.158 120.200 -0.159 0.000 2.417 35 E HA 0.080 4.432 4.350 0.003 0.000 0.261 35 E C -2.321 174.130 176.600 -0.249 0.000 1.000 35 E CA -1.722 54.541 56.400 -0.228 0.000 0.919 35 E CB 0.696 30.259 29.700 -0.229 0.000 0.955 35 E HN 0.181 nan 8.360 nan 0.000 0.455 36 P HA 0.124 nan 4.420 nan 0.000 0.274 36 P C -2.404 174.729 177.300 -0.279 0.000 1.470 36 P CA -1.601 61.350 63.100 -0.248 0.000 1.001 36 P CB 1.110 32.651 31.700 -0.265 0.000 1.332 37 P HA -0.118 nan 4.420 nan 0.000 0.218 37 P C 1.437 178.615 177.300 -0.203 0.000 1.149 37 P CA 0.812 63.770 63.100 -0.238 0.000 0.817 37 P CB 0.091 31.635 31.700 -0.259 0.000 0.785 38 V N -0.203 119.622 119.914 -0.147 0.000 2.453 38 V HA -0.167 3.954 4.120 0.003 0.000 0.247 38 V C 2.608 178.640 176.094 -0.104 0.000 1.048 38 V CA 1.292 63.532 62.300 -0.100 0.000 1.049 38 V CB -1.117 30.687 31.823 -0.033 0.000 0.672 38 V HN 0.002 nan 8.190 nan 0.000 0.457 39 L N -0.277 120.860 121.223 -0.144 0.000 2.072 39 L HA -0.056 4.285 4.340 0.003 0.000 0.205 39 L C 2.433 179.180 176.870 -0.204 0.000 1.079 39 L CA 1.576 56.321 54.840 -0.160 0.000 0.752 39 L CB -1.007 40.932 42.059 -0.201 0.000 0.906 39 L HN 0.158 nan 8.230 nan 0.000 0.436 40 V N -0.444 119.272 119.914 -0.330 0.000 2.295 40 V HA -0.304 3.817 4.120 0.003 0.000 0.246 40 V C 2.538 178.547 176.094 -0.143 0.000 1.049 40 V CA 1.785 63.873 62.300 -0.354 0.000 1.024 40 V CB -0.528 30.988 31.823 -0.512 0.000 0.648 40 V HN 0.517 nan 8.190 nan 0.000 0.447 41 E N 0.337 120.467 120.200 -0.117 0.000 2.070 41 E HA -0.277 4.075 4.350 0.003 0.000 0.197 41 E C 2.214 178.814 176.600 0.000 0.000 1.004 41 E CA 1.655 58.025 56.400 -0.051 0.000 0.805 41 E CB -0.254 29.408 29.700 -0.062 0.000 0.744 41 E HN 0.568 nan 8.360 nan 0.000 0.451 42 A N 1.104 123.922 122.820 -0.004 0.000 1.930 42 A HA -0.176 4.146 4.320 0.003 0.000 0.217 42 A C 2.215 179.869 177.584 0.116 0.000 1.175 42 A CA 1.558 53.621 52.037 0.044 0.000 0.627 42 A CB -0.582 18.434 19.000 0.025 0.000 0.815 42 A HN 0.477 nan 8.150 nan 0.000 0.443 43 M N -0.237 119.427 119.600 0.107 0.000 2.086 43 M HA -0.135 4.347 4.480 0.003 0.000 0.261 43 M C 1.935 178.473 176.300 0.395 0.000 1.067 43 M CA 2.039 57.487 55.300 0.247 0.000 1.116 43 M CB -0.228 32.413 32.600 0.069 0.000 1.348 43 M HN 0.215 nan 8.290 nan 0.000 0.407 44 V N 0.952 120.984 119.914 0.197 0.000 2.343 44 V HA -0.243 3.878 4.120 0.003 0.000 0.247 44 V C 2.694 178.970 176.094 0.303 0.000 1.051 44 V CA 1.865 64.299 62.300 0.223 0.000 1.036 44 V CB -1.497 30.321 31.823 -0.008 0.000 0.654 44 V HN 0.660 nan 8.190 nan 0.000 0.451 45 A N -0.198 122.743 122.820 0.202 0.000 1.972 45 A HA -0.259 4.063 4.320 0.003 0.000 0.219 45 A C 2.033 179.713 177.584 0.160 0.000 1.169 45 A CA 1.971 54.109 52.037 0.168 0.000 0.635 45 A CB -0.756 18.304 19.000 0.100 0.000 0.810 45 A HN 0.633 nan 8.150 nan 0.000 0.446 46 N N -0.209 118.600 118.700 0.181 0.000 2.362 46 N HA 0.208 4.949 4.740 0.003 0.000 0.204 46 N C 1.468 176.955 175.510 -0.038 0.000 1.166 46 N CA 0.483 53.564 53.050 0.052 0.000 0.831 46 N CB -0.094 38.419 38.487 0.044 0.000 1.008 46 N HN 0.389 nan 8.380 nan 0.000 0.472 47 A N 0.858 123.803 122.820 0.209 0.000 1.958 47 A HA -0.191 4.131 4.320 0.003 0.000 0.221 47 A C 2.269 179.802 177.584 -0.085 0.000 1.178 47 A CA 1.871 54.023 52.037 0.191 0.000 0.642 47 A CB -0.745 18.523 19.000 0.447 0.000 0.816 47 A HN 0.448 nan 8.150 nan 0.000 0.453 48 A N -0.655 122.113 122.820 -0.086 0.000 2.125 48 A HA 0.253 4.574 4.320 0.003 0.000 0.219 48 A C 2.252 179.719 177.584 -0.196 0.000 1.156 48 A CA 1.629 53.596 52.037 -0.117 0.000 0.671 48 A CB -0.699 18.257 19.000 -0.074 0.000 0.794 48 A HN 1.103 nan 8.150 nan 0.000 0.459 49 A N -1.569 121.020 122.820 -0.384 0.000 2.168 49 A HA 0.264 4.585 4.320 0.003 0.000 0.215 49 A C 0.492 177.844 177.584 -0.386 0.000 1.152 49 A CA 0.313 52.072 52.037 -0.463 0.000 0.716 49 A CB -0.293 18.308 19.000 -0.664 0.000 0.794 49 A HN 0.547 nan 8.150 nan 0.000 0.465 50 Y N -1.245 119.015 120.300 -0.067 0.000 2.429 50 Y HA 0.600 5.151 4.550 0.002 0.000 0.342 50 Y C 0.386 176.214 175.900 -0.122 0.000 1.004 50 Y CA -0.586 57.460 58.100 -0.089 0.000 1.075 50 Y CB 1.577 39.956 38.460 -0.135 0.000 1.214 50 Y HN 0.007 nan 8.280 nan 0.000 0.455 51 K N 1.110 121.570 120.400 0.100 0.000 2.345 51 K HA 0.459 4.780 4.320 0.003 0.000 0.255 51 K C -0.133 176.494 176.600 0.046 0.000 0.934 51 K CA -1.055 55.254 56.287 0.037 0.000 0.801 51 K CB 1.191 33.709 32.500 0.029 0.000 1.137 51 K HN 0.809 nan 8.250 nan 0.000 0.424 52 N N 0.557 119.276 118.700 0.032 0.000 2.714 52 N HA -0.142 4.599 4.740 0.003 0.000 0.253 52 N C -0.736 174.812 175.510 0.063 0.000 1.024 52 N CA 0.846 53.928 53.050 0.052 0.000 0.726 52 N CB -1.289 37.226 38.487 0.046 0.000 0.908 52 N HN 0.531 nan 8.380 nan 0.000 0.542 53 V N 1.443 121.406 119.914 0.081 0.000 2.406 53 V HA 0.262 4.384 4.120 0.003 0.000 0.272 53 V C 0.856 177.023 176.094 0.122 0.000 1.043 53 V CA -0.366 61.988 62.300 0.090 0.000 0.915 53 V CB 1.395 33.262 31.823 0.073 0.000 0.988 53 V HN 0.351 nan 8.190 nan 0.000 0.466 54 T N 5.227 119.800 114.554 0.031 0.000 2.851 54 T HA 0.382 4.734 4.350 0.003 0.000 0.298 54 T C -0.093 174.517 174.700 -0.151 0.000 0.977 54 T CA -0.144 61.935 62.100 -0.036 0.000 1.126 54 T CB 1.087 69.923 68.868 -0.055 0.000 0.916 54 T HN 0.376 nan 8.240 nan 0.000 0.529 55 V N 3.790 123.558 119.914 -0.243 0.000 2.350 55 V HA 0.440 4.561 4.120 0.003 0.000 0.285 55 V C -0.019 175.669 176.094 -0.676 0.000 1.014 55 V CA -0.656 61.333 62.300 -0.519 0.000 0.831 55 V CB 1.523 32.944 31.823 -0.671 0.000 1.000 55 V HN 0.947 nan 8.190 nan 0.000 0.433 56 S N 3.645 118.828 115.700 -0.861 0.000 2.568 56 S HA 0.962 5.434 4.470 0.003 0.000 0.302 56 S C -0.681 173.243 174.600 -1.126 0.000 1.082 56 S CA -0.627 56.848 58.200 -1.207 0.000 1.009 56 S CB 1.838 64.162 63.200 -1.460 0.000 1.069 56 S HN 1.144 nan 8.310 nan 0.000 0.500 57 H N -1.350 117.105 119.070 -1.024 0.000 2.848 57 H HA 0.531 5.089 4.556 0.003 0.000 0.264 57 H C -0.916 174.238 175.328 -0.290 0.000 1.474 57 H CA -0.893 54.831 56.048 -0.539 0.000 1.149 57 H CB 0.044 29.725 29.762 -0.136 0.000 1.843 57 H HN 0.492 nan 8.280 nan 0.000 0.583 58 M N -0.421 119.410 119.600 0.386 0.000 2.320 58 M HA 0.436 4.918 4.480 0.003 0.000 0.219 58 M C -0.028 176.556 176.300 0.474 0.000 0.766 58 M CA -1.121 54.412 55.300 0.389 0.000 1.815 58 M CB 0.910 33.651 32.600 0.235 0.000 1.149 58 M HN 0.320 nan 8.290 nan 0.000 0.894 59 V N 1.430 121.474 119.914 0.217 0.000 2.788 59 V HA 0.057 4.178 4.120 0.003 0.000 0.307 59 V C -0.173 175.949 176.094 0.047 0.000 1.069 59 V CA 0.962 63.359 62.300 0.161 0.000 1.173 59 V CB 0.831 32.602 31.823 -0.087 0.000 0.925 59 V HN 0.704 nan 8.190 nan 0.000 0.492 60 T N 6.162 120.744 114.554 0.047 0.000 2.876 60 T HA 0.497 4.849 4.350 0.003 0.000 0.289 60 T C 0.320 174.988 174.700 -0.052 0.000 1.014 60 T CA -0.667 61.385 62.100 -0.080 0.000 0.986 60 T CB 1.192 69.952 68.868 -0.181 0.000 1.021 60 T HN 0.547 nan 8.240 nan 0.000 0.458 61 L N 3.149 124.328 121.223 -0.073 0.000 2.640 61 L HA 0.390 4.732 4.340 0.003 0.000 0.230 61 L C 1.607 178.439 176.870 -0.063 0.000 1.123 61 L CA -0.388 54.423 54.840 -0.048 0.000 0.900 61 L CB -0.166 41.876 42.059 -0.029 0.000 1.146 61 L HN 0.690 nan 8.230 nan 0.000 0.484 62 G N -0.169 108.581 108.800 -0.084 0.000 2.563 62 G HA2 0.157 4.119 3.960 0.003 0.000 0.283 62 G HA3 0.157 4.119 3.960 0.003 0.000 0.283 62 G C 0.526 175.373 174.900 -0.087 0.000 1.309 62 G CA -0.393 44.656 45.100 -0.086 0.000 1.022 62 G HN 0.061 nan 8.290 nan 0.000 0.501 63 K N -0.403 119.938 120.400 -0.099 0.000 2.418 63 K HA 0.148 4.469 4.320 0.003 0.000 0.195 63 K C 1.597 178.060 176.600 -0.228 0.000 1.035 63 K CA 0.566 56.775 56.287 -0.129 0.000 1.003 63 K CB 0.264 32.699 32.500 -0.109 0.000 0.793 63 K HN 0.779 nan 8.250 nan 0.000 0.494 64 G N 2.463 111.075 108.800 -0.314 0.000 2.321 64 G HA2 -0.335 3.627 3.960 0.003 0.000 0.287 64 G HA3 -0.335 3.627 3.960 0.003 0.000 0.287 64 G C 0.513 174.813 174.900 -1.000 0.000 1.018 64 G CA 0.952 45.592 45.100 -0.766 0.000 0.855 64 G HN 0.412 nan 8.290 nan 0.000 0.507 65 E N -0.699 119.064 120.200 -0.729 0.000 2.118 65 E HA -0.159 4.192 4.350 0.003 0.000 0.195 65 E C 2.158 178.401 176.600 -0.595 0.000 0.992 65 E CA 2.069 58.189 56.400 -0.467 0.000 0.804 65 E CB -0.311 29.230 29.700 -0.266 0.000 0.741 65 E HN 0.940 nan 8.360 nan 0.000 0.458 66 Y N -0.800 119.274 120.300 -0.377 0.000 2.465 66 Y HA -0.094 4.458 4.550 0.002 0.000 0.289 66 Y C 2.117 178.020 175.900 0.006 0.000 1.150 66 Y CA 0.881 58.757 58.100 -0.373 0.000 1.293 66 Y CB -1.073 36.974 38.460 -0.688 0.000 0.977 66 Y HN 0.045 nan 8.280 nan 0.000 0.556 67 S N -1.153 114.341 115.700 -0.343 0.000 2.528 67 S HA 0.077 4.548 4.470 0.003 0.000 0.219 67 S C 0.647 175.366 174.600 0.198 0.000 0.985 67 S CA -0.497 57.675 58.200 -0.047 0.000 0.914 67 S CB -0.143 62.809 63.200 -0.414 0.000 0.776 67 S HN 0.092 nan 8.310 nan 0.000 0.526 68 K N 2.755 123.266 120.400 0.185 0.000 2.295 68 K HA 0.243 4.565 4.320 0.003 0.000 0.270 68 K C -1.822 174.909 176.600 0.218 0.000 1.011 68 K CA -2.442 53.999 56.287 0.257 0.000 0.953 68 K CB 0.036 32.669 32.500 0.222 0.000 0.956 68 K HN 0.050 nan 8.250 nan 0.000 0.477 69 P HA -0.190 nan 4.420 nan 0.000 0.220 69 P C 0.827 178.010 177.300 -0.195 0.000 1.148 69 P CA 1.241 64.030 63.100 -0.518 0.000 0.803 69 P CB 0.225 31.623 31.700 -0.502 0.000 0.782 70 E N -0.319 119.813 120.200 -0.113 0.000 2.333 70 E HA -0.195 4.156 4.350 0.003 0.000 0.198 70 E C 0.935 177.391 176.600 -0.239 0.000 1.007 70 E CA 1.128 57.411 56.400 -0.195 0.000 0.845 70 E CB -1.062 28.480 29.700 -0.263 0.000 0.766 70 E HN 0.377 nan 8.360 nan 0.000 0.507 71 Y N 1.799 122.132 120.300 0.055 0.000 2.468 71 Y HA 0.150 4.702 4.550 0.003 0.000 0.268 71 Y C 2.183 178.151 175.900 0.114 0.000 1.177 71 Y CA 0.244 58.421 58.100 0.129 0.000 1.265 71 Y CB 0.335 38.997 38.460 0.336 0.000 1.103 71 Y HN 0.072 nan 8.280 nan 0.000 0.522 72 K N 0.390 120.891 120.400 0.168 0.000 2.280 72 K HA -0.164 4.158 4.320 0.003 0.000 0.202 72 K C 0.939 177.606 176.600 0.110 0.000 1.047 72 K CA 1.770 58.156 56.287 0.165 0.000 0.942 72 K CB -0.137 32.413 32.500 0.083 0.000 0.739 72 K HN 0.373 nan 8.250 nan 0.000 0.457 73 E N 0.484 120.714 120.200 0.050 0.000 2.285 73 E HA -0.027 4.324 4.350 0.003 0.000 0.194 73 E C 1.329 177.922 176.600 -0.011 0.000 0.997 73 E CA 0.542 56.953 56.400 0.018 0.000 0.845 73 E CB 0.107 29.801 29.700 -0.009 0.000 0.782 73 E HN 0.459 nan 8.360 nan 0.000 0.491 74 N N -0.247 118.417 118.700 -0.059 0.000 2.436 74 N HA 0.055 4.797 4.740 0.003 0.000 0.178 74 N C 0.139 175.421 175.510 -0.379 0.000 1.026 74 N CA 0.662 53.544 53.050 -0.279 0.000 0.880 74 N CB 0.440 38.635 38.487 -0.486 0.000 1.061 74 N HN -0.009 nan 8.380 nan 0.000 0.434 75 F N 0.393 120.468 119.950 0.209 0.000 2.546 75 F HA 0.399 4.927 4.527 0.002 0.000 0.320 75 F C -0.061 175.837 175.800 0.163 0.000 1.076 75 F CA -0.931 57.164 58.000 0.158 0.000 0.928 75 F CB 2.174 41.289 39.000 0.191 0.000 1.189 75 F HN -0.392 nan 8.300 nan 0.000 0.465 76 T N 2.920 117.659 114.554 0.308 0.000 2.833 76 T HA 0.245 4.596 4.350 0.003 0.000 0.297 76 T C -0.908 173.896 174.700 0.173 0.000 1.015 76 T CA -0.412 61.821 62.100 0.221 0.000 0.963 76 T CB 0.333 69.271 68.868 0.117 0.000 0.955 76 T HN 0.354 nan 8.240 nan 0.000 0.449 77 F N 3.426 123.417 119.950 0.068 0.000 2.538 77 F HA 0.273 4.800 4.527 0.001 0.000 0.371 77 F C 0.669 176.393 175.800 -0.127 0.000 1.087 77 F CA -0.760 57.209 58.000 -0.052 0.000 1.250 77 F CB 0.401 39.406 39.000 0.007 0.000 1.110 77 F HN 0.535 nan 8.300 nan 0.000 0.570 78 E N 5.228 124.823 120.200 -1.008 0.000 2.437 78 E HA 0.360 4.711 4.350 0.003 0.000 0.238 78 E C -0.409 175.334 176.600 -1.429 0.000 0.969 78 E CA -0.617 55.214 56.400 -0.948 0.000 0.759 78 E CB 0.492 29.906 29.700 -0.477 0.000 1.283 78 E HN 0.898 nan 8.360 nan 0.000 0.416 79 G N 2.560 110.388 108.800 -1.619 0.000 2.390 79 G HA2 0.077 4.039 3.960 0.003 0.000 0.270 79 G HA3 0.077 4.039 3.960 0.003 0.000 0.270 79 G C 0.002 174.650 174.900 -0.419 0.000 1.211 79 G CA -0.387 44.100 45.100 -1.022 0.000 0.842 79 G HN 0.614 nan 8.290 nan 0.000 0.519 80 W N 1.366 122.439 121.300 -0.379 0.000 3.220 80 W HA 0.413 5.074 4.660 0.002 0.000 0.328 80 W C -0.208 176.299 176.519 -0.019 0.000 1.205 80 W CA -1.037 56.096 57.345 -0.354 0.000 1.773 80 W CB -0.607 28.641 29.460 -0.354 0.000 1.086 80 W HN 0.327 nan 8.180 nan 0.000 0.622 81 F N 0.124 120.197 119.950 0.204 0.000 2.688 81 F HA 0.282 4.812 4.527 0.004 0.000 0.332 81 F C -0.293 175.705 175.800 0.331 0.000 1.131 81 F CA -0.513 57.680 58.000 0.322 0.000 1.113 81 F CB 0.694 39.790 39.000 0.160 0.000 1.359 81 F HN -0.398 nan 8.300 nan 0.000 0.551 82 T N 3.016 117.714 114.554 0.240 0.000 2.912 82 T HA 0.875 5.226 4.350 0.003 0.000 0.280 82 T C -0.597 174.167 174.700 0.107 0.000 0.989 82 T CA 0.240 62.481 62.100 0.235 0.000 0.995 82 T CB 1.187 70.140 68.868 0.143 0.000 1.077 82 T HN 0.850 nan 8.240 nan 0.000 0.531 83 S N 1.493 117.227 115.700 0.056 0.000 2.688 83 S HA 0.507 4.979 4.470 0.003 0.000 0.275 83 S C -2.493 172.041 174.600 -0.109 0.000 1.175 83 S CA -1.145 57.035 58.200 -0.035 0.000 0.818 83 S CB 1.015 64.264 63.200 0.081 0.000 1.157 83 S HN 0.406 nan 8.310 nan 0.000 0.482 84 P HA -0.122 nan 4.420 nan 0.000 0.216 84 P C 1.507 178.749 177.300 -0.097 0.000 1.150 84 P CA 2.034 65.066 63.100 -0.114 0.000 0.843 84 P CB -0.153 31.501 31.700 -0.078 0.000 0.787 85 S N -2.404 113.235 115.700 -0.102 0.000 2.522 85 S HA -0.026 4.446 4.470 0.003 0.000 0.227 85 S C 1.526 175.995 174.600 -0.219 0.000 0.986 85 S CA 1.332 59.449 58.200 -0.139 0.000 0.929 85 S CB -1.331 61.786 63.200 -0.137 0.000 0.769 85 S HN 0.295 nan 8.310 nan 0.000 0.529 86 T N -0.569 113.851 114.554 -0.224 0.000 2.958 86 T HA 0.226 4.577 4.350 0.003 0.000 0.256 86 T C 1.696 176.297 174.700 -0.165 0.000 0.983 86 T CA -0.016 61.862 62.100 -0.370 0.000 0.924 86 T CB -0.224 68.180 68.868 -0.773 0.000 1.136 86 T HN 0.528 nan 8.240 nan 0.000 0.506 87 R N 1.683 122.128 120.500 -0.091 0.000 2.148 87 R HA 0.146 4.488 4.340 0.003 0.000 0.227 87 R C 2.453 178.727 176.300 -0.044 0.000 1.103 87 R CA 1.456 57.525 56.100 -0.052 0.000 0.983 87 R CB -1.293 28.942 30.300 -0.108 0.000 0.874 87 R HN 0.343 nan 8.270 nan 0.000 0.451 88 G N 1.505 110.276 108.800 -0.049 0.000 2.440 88 G HA2 -0.371 3.591 3.960 0.003 0.000 0.218 88 G HA3 -0.371 3.591 3.960 0.003 0.000 0.218 88 G C 1.645 176.526 174.900 -0.032 0.000 1.154 88 G CA 1.100 46.188 45.100 -0.020 0.000 0.767 88 G HN 0.549 nan 8.290 nan 0.000 0.552 89 S N 0.432 116.075 115.700 -0.094 0.000 2.399 89 S HA -0.019 4.452 4.470 0.003 0.000 0.231 89 S C 2.293 176.725 174.600 -0.279 0.000 1.022 89 S CA 1.131 59.123 58.200 -0.347 0.000 0.983 89 S CB -0.297 62.705 63.200 -0.330 0.000 0.803 89 S HN 0.350 nan 8.310 nan 0.000 0.480 90 I N 2.126 122.652 120.570 -0.073 0.000 2.286 90 I HA -0.023 4.149 4.170 0.003 0.000 0.245 90 I C 3.029 179.127 176.117 -0.032 0.000 1.104 90 I CA 1.007 62.293 61.300 -0.024 0.000 1.397 90 I CB -0.568 37.448 38.000 0.025 0.000 1.072 90 I HN 0.401 nan 8.210 nan 0.000 0.417 91 A N 0.342 123.145 122.820 -0.027 0.000 1.933 91 A HA -0.211 4.110 4.320 0.003 0.000 0.218 91 A C 2.180 179.775 177.584 0.018 0.000 1.175 91 A CA 1.661 53.695 52.037 -0.005 0.000 0.628 91 A CB -0.528 18.475 19.000 0.004 0.000 0.814 91 A HN 0.454 nan 8.150 nan 0.000 0.444 92 E N -2.117 118.098 120.200 0.024 0.000 2.285 92 E HA 0.193 4.545 4.350 0.003 0.000 0.194 92 E C 1.381 178.060 176.600 0.132 0.000 0.997 92 E CA 0.470 56.934 56.400 0.106 0.000 0.845 92 E CB -0.048 29.797 29.700 0.242 0.000 0.782 92 E HN 0.744 nan 8.360 nan 0.000 0.491 93 G N 0.978 109.810 108.800 0.052 0.000 2.253 93 G HA2 -0.245 3.717 3.960 0.003 0.000 0.209 93 G HA3 -0.245 3.717 3.960 0.003 0.000 0.209 93 G C 0.882 175.837 174.900 0.093 0.000 0.997 93 G CA 0.295 45.438 45.100 0.072 0.000 0.640 93 G HN 0.480 nan 8.290 nan 0.000 0.496 94 H N 0.963 120.079 119.070 0.077 0.000 2.592 94 H HA 0.423 4.980 4.556 0.001 0.000 0.265 94 H C 1.099 176.502 175.328 0.125 0.000 0.955 94 H CA 0.719 56.822 56.048 0.092 0.000 1.175 94 H CB 0.110 29.929 29.762 0.094 0.000 1.433 94 H HN 0.657 nan 8.280 nan 0.000 0.537 95 G N 1.236 109.871 108.800 -0.275 0.000 2.389 95 G HA2 0.423 4.385 3.960 0.003 0.000 0.328 95 G HA3 0.423 4.385 3.960 0.003 0.000 0.328 95 G C -0.654 174.251 174.900 0.008 0.000 1.133 95 G CA -0.550 44.527 45.100 -0.037 0.000 0.891 95 G HN 0.113 nan 8.290 nan 0.000 0.485 96 Q N -0.104 119.683 119.800 -0.021 0.000 2.301 96 Q HA 0.546 4.887 4.340 0.003 0.000 0.267 96 Q C -1.672 174.295 176.000 -0.055 0.000 1.035 96 Q CA -0.785 54.995 55.803 -0.039 0.000 0.856 96 Q CB 2.829 31.524 28.738 -0.072 0.000 1.337 96 Q HN 0.481 nan 8.270 nan 0.000 0.450 97 F N 0.642 120.519 119.950 -0.123 0.000 2.539 97 F HA 0.469 4.997 4.527 0.002 0.000 0.318 97 F C -1.339 174.436 175.800 -0.041 0.000 1.135 97 F CA -0.841 57.097 58.000 -0.103 0.000 0.915 97 F CB 1.350 40.315 39.000 -0.059 0.000 1.176 97 F HN 0.208 nan 8.300 nan 0.000 0.440 98 V N 7.413 126.855 119.914 -0.787 0.000 2.370 98 V HA 0.406 4.528 4.120 0.003 0.000 0.283 98 V C -2.214 173.362 176.094 -0.862 0.000 1.023 98 V CA -1.851 60.122 62.300 -0.545 0.000 0.857 98 V CB 1.283 32.999 31.823 -0.179 0.000 0.985 98 V HN 0.574 nan 8.190 nan 0.000 0.443 99 P HA 0.293 nan 4.420 nan 0.000 0.280 99 P C -0.812 176.310 177.300 -0.297 0.000 1.300 99 P CA 0.098 63.026 63.100 -0.288 0.000 0.785 99 P CB 1.239 32.899 31.700 -0.067 0.000 0.874 100 V N 5.850 125.614 119.914 -0.251 0.000 2.777 100 V HA 0.433 4.555 4.120 0.003 0.000 0.306 100 V C -1.149 174.908 176.094 -0.062 0.000 1.112 100 V CA -0.958 61.195 62.300 -0.246 0.000 0.917 100 V CB 1.221 32.913 31.823 -0.217 0.000 1.018 100 V HN 0.128 nan 8.190 nan 0.000 0.426 101 F N 6.456 126.408 119.950 0.004 0.000 2.578 101 F HA 0.255 4.785 4.527 0.004 0.000 0.376 101 F C 1.085 176.973 175.800 0.147 0.000 1.085 101 F CA -0.099 57.961 58.000 0.099 0.000 1.260 101 F CB 0.163 39.191 39.000 0.047 0.000 1.095 101 F HN 0.662 nan 8.300 nan 0.000 0.573 102 F N 4.007 124.144 119.950 0.311 0.000 2.087 102 F HA -0.292 4.237 4.527 0.003 0.000 0.299 102 F C 2.911 178.798 175.800 0.145 0.000 1.100 102 F CA 2.454 60.585 58.000 0.218 0.000 1.226 102 F CB -0.896 38.258 39.000 0.258 0.000 0.983 102 F HN 0.678 nan 8.300 nan 0.000 0.479 103 H N -0.482 118.701 119.070 0.187 0.000 2.456 103 H HA -0.134 4.424 4.556 0.003 0.000 0.296 103 H C 1.768 177.110 175.328 0.023 0.000 1.079 103 H CA 1.604 57.646 56.048 -0.009 0.000 1.322 103 H CB -0.830 28.860 29.762 -0.121 0.000 1.388 103 H HN 0.503 nan 8.280 nan 0.000 0.538 104 E N 0.834 120.660 120.200 -0.623 0.000 2.442 104 E HA 0.016 4.368 4.350 0.003 0.000 0.195 104 E C 2.084 178.546 176.600 -0.229 0.000 1.030 104 E CA 0.213 56.317 56.400 -0.493 0.000 0.869 104 E CB 0.366 29.785 29.700 -0.468 0.000 0.857 104 E HN 0.275 nan 8.360 nan 0.000 0.505 105 V N 1.711 121.578 119.914 -0.078 0.000 2.255 105 V HA -0.208 3.914 4.120 0.003 0.000 0.247 105 V C -0.794 175.289 176.094 -0.019 0.000 1.051 105 V CA 2.101 64.381 62.300 -0.034 0.000 1.018 105 V CB -1.358 30.547 31.823 0.138 0.000 0.641 105 V HN 0.299 nan 8.190 nan 0.000 0.445 106 P HA -0.169 nan 4.420 nan 0.000 0.216 106 P C 2.117 179.407 177.300 -0.016 0.000 1.150 106 P CA 2.131 65.260 63.100 0.048 0.000 0.837 106 P CB -0.128 31.614 31.700 0.070 0.000 0.786 107 S N -0.894 114.772 115.700 -0.056 0.000 2.368 107 S HA -0.132 4.340 4.470 0.003 0.000 0.225 107 S C 1.845 176.351 174.600 -0.156 0.000 1.030 107 S CA 1.109 59.258 58.200 -0.084 0.000 0.999 107 S CB -1.062 62.084 63.200 -0.090 0.000 0.844 107 S HN -0.017 nan 8.310 nan 0.000 0.459 108 L N 0.720 121.776 121.223 -0.279 0.000 2.141 108 L HA -0.053 4.288 4.340 0.003 0.000 0.209 108 L C 2.412 179.123 176.870 -0.264 0.000 1.094 108 L CA 1.115 55.681 54.840 -0.457 0.000 0.763 108 L CB -0.633 40.787 42.059 -1.064 0.000 0.908 108 L HN 0.381 nan 8.230 nan 0.000 0.437 109 I N -0.351 120.157 120.570 -0.103 0.000 2.202 109 I HA -0.271 3.900 4.170 0.003 0.000 0.242 109 I C 2.797 178.912 176.117 -0.003 0.000 1.091 109 I CA 1.247 62.559 61.300 0.020 0.000 1.368 109 I CB -0.326 37.709 38.000 0.058 0.000 1.058 109 I HN 0.186 nan 8.210 nan 0.000 0.410 110 R N 0.970 121.457 120.500 -0.022 0.000 2.105 110 R HA -0.167 4.175 4.340 0.003 0.000 0.239 110 R C 2.050 178.339 176.300 -0.019 0.000 1.135 110 R CA 1.267 57.360 56.100 -0.012 0.000 0.967 110 R CB -0.238 30.055 30.300 -0.011 0.000 0.861 110 R HN 0.345 nan 8.270 nan 0.000 0.442 111 K N 0.096 120.464 120.400 -0.053 0.000 2.486 111 K HA -0.084 4.238 4.320 0.003 0.000 0.194 111 K C 0.036 176.614 176.600 -0.037 0.000 1.033 111 K CA 0.556 56.807 56.287 -0.060 0.000 1.004 111 K CB 0.131 32.567 32.500 -0.107 0.000 0.798 111 K HN 0.038 nan 8.250 nan 0.000 0.495 112 D N -0.672 119.727 120.400 -0.002 0.000 3.076 112 D HA -0.202 4.440 4.640 0.003 0.000 0.218 112 D C 0.500 176.824 176.300 0.040 0.000 1.156 112 D CA 0.563 54.603 54.000 0.067 0.000 0.921 112 D CB -1.201 39.647 40.800 0.081 0.000 1.113 112 D HN 0.236 nan 8.370 nan 0.000 0.418 113 I N -0.635 119.901 120.570 -0.058 0.000 2.233 113 I HA -0.137 4.035 4.170 0.003 0.000 0.243 113 I C 1.019 177.152 176.117 0.028 0.000 1.093 113 I CA 0.628 61.859 61.300 -0.115 0.000 1.380 113 I CB -0.111 37.697 38.000 -0.319 0.000 1.067 113 I HN -0.023 nan 8.210 nan 0.000 0.413 114 F N 1.429 121.318 119.950 -0.102 0.000 2.573 114 F HA 0.203 4.731 4.527 0.002 0.000 0.349 114 F C 0.549 176.377 175.800 0.047 0.000 1.213 114 F CA -1.136 56.830 58.000 -0.056 0.000 1.300 114 F CB -1.683 37.159 39.000 -0.263 0.000 1.661 114 F HN 0.048 nan 8.300 nan 0.000 0.616 115 H N 0.624 119.801 119.070 0.178 0.000 2.848 115 H HA 0.427 4.984 4.556 0.002 0.000 0.341 115 H C -0.950 174.447 175.328 0.115 0.000 1.060 115 H CA 0.074 56.186 56.048 0.107 0.000 1.444 115 H CB 0.883 30.687 29.762 0.069 0.000 1.446 115 H HN 0.120 nan 8.280 nan 0.000 0.583 116 V N 6.701 126.293 119.914 -0.537 0.000 2.409 116 V HA 0.084 4.206 4.120 0.003 0.000 0.290 116 V C 0.264 176.095 176.094 -0.438 0.000 1.017 116 V CA -0.612 61.503 62.300 -0.308 0.000 0.841 116 V CB 1.537 33.307 31.823 -0.089 0.000 1.003 116 V HN 0.936 nan 8.190 nan 0.000 0.426 117 D N 2.673 122.928 120.400 -0.243 0.000 2.137 117 D HA 0.035 4.676 4.640 0.003 0.000 0.202 117 D C 0.364 176.658 176.300 -0.011 0.000 0.970 117 D CA 1.410 55.366 54.000 -0.073 0.000 0.837 117 D CB 0.936 41.770 40.800 0.056 0.000 0.981 117 D HN 0.363 nan 8.370 nan 0.000 0.475 118 V N 1.292 121.213 119.914 0.012 0.000 2.623 118 V HA 0.258 4.379 4.120 0.003 0.000 0.304 118 V C -1.057 175.115 176.094 0.130 0.000 1.054 118 V CA -0.937 61.393 62.300 0.051 0.000 0.882 118 V CB 2.365 34.199 31.823 0.017 0.000 1.002 118 V HN -0.083 nan 8.190 nan 0.000 0.424 119 F N 6.014 125.958 119.950 -0.010 0.000 2.427 119 F HA 0.752 5.280 4.527 0.002 0.000 0.346 119 F C -0.202 175.612 175.800 0.023 0.000 1.120 119 F CA -0.982 57.033 58.000 0.026 0.000 1.033 119 F CB 1.612 40.636 39.000 0.041 0.000 1.126 119 F HN 0.372 nan 8.300 nan 0.000 0.462 120 M N 7.960 127.245 119.600 -0.524 0.000 2.181 120 M HA 0.517 4.999 4.480 0.003 0.000 0.323 120 M C -1.399 174.454 176.300 -0.745 0.000 1.004 120 M CA -0.945 54.065 55.300 -0.484 0.000 0.941 120 M CB 1.704 34.134 32.600 -0.283 0.000 1.579 120 M HN 0.442 nan 8.290 nan 0.000 0.427 121 V N 5.040 124.617 119.914 -0.560 0.000 2.925 121 V HA 0.617 4.738 4.120 0.003 0.000 0.311 121 V C -1.381 174.585 176.094 -0.214 0.000 1.104 121 V CA -0.777 61.264 62.300 -0.432 0.000 0.954 121 V CB 2.760 34.392 31.823 -0.318 0.000 1.022 121 V HN 0.993 nan 8.190 nan 0.000 0.427 122 M N 7.067 126.571 119.600 -0.160 0.000 2.238 122 M HA 0.753 5.235 4.480 0.003 0.000 0.350 122 M C -1.137 175.125 176.300 -0.063 0.000 1.138 122 M CA -0.386 54.854 55.300 -0.100 0.000 1.040 122 M CB 1.282 33.820 32.600 -0.104 0.000 1.639 122 M HN 0.771 nan 8.290 nan 0.000 0.451 123 V N 1.668 121.567 119.914 -0.024 0.000 3.130 123 V HA 0.776 4.897 4.120 0.003 0.000 0.310 123 V C -0.310 175.788 176.094 0.006 0.000 1.158 123 V CA -0.804 61.497 62.300 0.001 0.000 1.029 123 V CB 1.457 33.316 31.823 0.061 0.000 1.057 123 V HN 0.933 nan 8.190 nan 0.000 0.436 124 S N 1.970 117.670 115.700 0.001 0.000 2.593 124 S HA 0.517 4.989 4.470 0.003 0.000 0.269 124 S C -2.142 172.478 174.600 0.033 0.000 1.334 124 S CA -0.748 57.456 58.200 0.007 0.000 1.015 124 S CB 0.496 63.702 63.200 0.009 0.000 0.912 124 S HN 0.950 nan 8.310 nan 0.000 0.541 125 P HA 0.237 nan 4.420 nan 0.000 0.270 125 P C -2.561 174.685 177.300 -0.089 0.000 1.223 125 P CA -1.325 61.766 63.100 -0.016 0.000 0.785 125 P CB -0.990 30.707 31.700 -0.006 0.000 0.923 126 P HA -0.000 nan 4.420 nan 0.000 0.267 126 P C -0.060 177.117 177.300 -0.204 0.000 1.200 126 P CA 0.338 63.228 63.100 -0.351 0.000 0.772 126 P CB 0.218 31.444 31.700 -0.790 0.000 0.855 127 D N 1.239 121.545 120.400 -0.156 0.000 2.356 127 D HA -0.098 4.544 4.640 0.003 0.000 0.258 127 D C 1.613 177.884 176.300 -0.047 0.000 1.279 127 D CA 0.036 54.022 54.000 -0.023 0.000 1.016 127 D CB -0.420 40.401 40.800 0.035 0.000 1.107 127 D HN 0.521 nan 8.370 nan 0.000 0.544 128 H N -0.941 118.150 119.070 0.036 0.000 2.422 128 H HA -0.089 4.468 4.556 0.003 0.000 0.298 128 H C 0.405 175.878 175.328 0.242 0.000 1.098 128 H CA 1.171 57.322 56.048 0.170 0.000 1.315 128 H CB -0.540 29.293 29.762 0.119 0.000 1.382 128 H HN 0.304 nan 8.280 nan 0.000 0.523 129 N N 0.378 118.842 118.700 -0.394 0.000 2.280 129 N HA 0.098 4.839 4.740 0.003 0.000 0.192 129 N C 0.999 175.973 175.510 -0.893 0.000 1.109 129 N CA 0.871 53.734 53.050 -0.313 0.000 0.855 129 N CB 0.830 39.206 38.487 -0.186 0.000 0.974 129 N HN 0.697 nan 8.380 nan 0.000 0.482 130 G N 0.472 108.310 108.800 -1.602 0.000 2.131 130 G HA2 -0.245 3.717 3.960 0.003 0.000 0.223 130 G HA3 -0.245 3.717 3.960 0.003 0.000 0.223 130 G C -0.341 173.708 174.900 -1.419 0.000 0.990 130 G CA -0.484 43.171 45.100 -2.407 0.000 0.671 130 G HN 0.238 nan 8.290 nan 0.000 0.521 131 F N 1.076 120.643 119.950 -0.638 0.000 2.391 131 F HA 0.542 5.070 4.527 0.002 0.000 0.359 131 F C 1.284 177.013 175.800 -0.118 0.000 1.122 131 F CA -0.854 56.989 58.000 -0.261 0.000 1.120 131 F CB 0.915 39.818 39.000 -0.162 0.000 1.142 131 F HN 0.120 nan 8.300 nan 0.000 0.483 132 C N 2.285 121.650 119.300 0.108 0.000 2.459 132 C HA 0.512 4.973 4.460 0.003 0.000 0.374 132 C C 0.253 175.378 174.990 0.224 0.000 1.241 132 C CA -1.048 58.047 59.018 0.128 0.000 2.352 132 C CB 0.858 28.666 27.740 0.113 0.000 2.490 132 C HN 0.946 nan 8.230 nan 0.000 0.583 133 C N 2.250 121.613 119.300 0.105 0.000 2.379 133 C HA 0.512 4.973 4.460 0.003 0.000 0.323 133 C C 1.269 176.188 174.990 -0.117 0.000 1.262 133 C CA -0.435 58.515 59.018 -0.112 0.000 1.581 133 C CB 0.371 28.018 27.740 -0.156 0.000 2.221 133 C HN 0.838 nan 8.230 nan 0.000 0.497 134 V N 5.647 125.464 119.914 -0.161 0.000 2.548 134 V HA 0.140 4.262 4.120 0.003 0.000 0.249 134 V C 2.317 178.336 176.094 -0.125 0.000 1.055 134 V CA 2.347 64.588 62.300 -0.098 0.000 1.065 134 V CB -1.177 30.613 31.823 -0.056 0.000 0.681 134 V HN 1.438 nan 8.190 nan 0.000 0.462 135 G N 0.506 109.199 108.800 -0.179 0.000 2.779 135 G HA2 -0.359 3.602 3.960 0.003 0.000 0.230 135 G HA3 -0.359 3.602 3.960 0.003 0.000 0.230 135 G C 1.085 175.918 174.900 -0.112 0.000 1.243 135 G CA 1.437 46.445 45.100 -0.152 0.000 0.769 135 G HN 1.250 nan 8.290 nan 0.000 0.516 136 V N -3.098 116.758 119.914 -0.096 0.000 3.556 136 V HA 0.725 4.847 4.120 0.003 0.000 0.287 136 V C 0.540 176.672 176.094 0.063 0.000 1.422 136 V CA 0.952 63.223 62.300 -0.048 0.000 1.038 136 V CB 0.853 32.577 31.823 -0.166 0.000 0.850 136 V HN 0.787 nan 8.190 nan 0.000 0.437 137 S N -0.242 115.485 115.700 0.045 0.000 2.548 137 S HA 0.684 5.155 4.470 0.003 0.000 0.276 137 S C 0.248 174.882 174.600 0.056 0.000 1.129 137 S CA 0.304 58.575 58.200 0.119 0.000 0.931 137 S CB 2.236 65.485 63.200 0.081 0.000 1.068 137 S HN 0.338 nan 8.310 nan 0.000 0.480 138 S N 1.910 117.659 115.700 0.082 0.000 3.148 138 S HA 0.116 4.588 4.470 0.003 0.000 0.246 138 S C 0.774 175.383 174.600 0.015 0.000 1.041 138 S CA 1.335 59.554 58.200 0.032 0.000 0.813 138 S CB -0.803 62.416 63.200 0.032 0.000 0.813 138 S HN 0.958 nan 8.310 nan 0.000 0.546 139 D N 1.704 122.122 120.400 0.030 0.000 4.016 139 D HA -0.365 4.277 4.640 0.003 0.000 0.232 139 D C 0.921 177.212 176.300 -0.015 0.000 0.707 139 D CA 2.751 56.716 54.000 -0.059 0.000 0.860 139 D CB -1.463 39.316 40.800 -0.035 0.000 0.390 139 D HN 0.722 nan 8.370 nan 0.000 0.314 140 Y N -2.938 117.422 120.300 0.099 0.000 2.462 140 Y HA 0.462 5.014 4.550 0.003 0.000 0.261 140 Y C 2.337 178.271 175.900 0.056 0.000 1.146 140 Y CA 0.339 58.501 58.100 0.103 0.000 1.283 140 Y CB -0.628 37.958 38.460 0.210 0.000 1.090 140 Y HN 0.226 nan 8.280 nan 0.000 0.526 141 T N 1.371 115.827 114.554 -0.162 0.000 2.684 141 T HA -0.169 4.182 4.350 0.003 0.000 0.267 141 T C 1.762 176.437 174.700 -0.042 0.000 1.036 141 T CA 2.161 64.246 62.100 -0.025 0.000 1.148 141 T CB -0.165 68.737 68.868 0.057 0.000 0.863 141 T HN 0.266 nan 8.240 nan 0.000 0.436 142 M N 0.987 120.586 119.600 -0.001 0.000 2.117 142 M HA -0.031 4.450 4.480 0.003 0.000 0.262 142 M C 2.360 178.648 176.300 -0.020 0.000 1.065 142 M CA 1.425 56.731 55.300 0.009 0.000 1.114 142 M CB -1.464 31.152 32.600 0.028 0.000 1.361 142 M HN 0.172 nan 8.290 nan 0.000 0.408 143 Q N 0.551 120.346 119.800 -0.009 0.000 2.084 143 Q HA -0.004 4.338 4.340 0.003 0.000 0.202 143 Q C 2.081 178.022 176.000 -0.099 0.000 0.978 143 Q CA 2.338 58.131 55.803 -0.016 0.000 0.844 143 Q CB -0.471 28.286 28.738 0.032 0.000 0.898 143 Q HN 0.471 nan 8.270 nan 0.000 0.426 144 A N 0.072 122.757 122.820 -0.225 0.000 1.940 144 A HA -0.160 4.162 4.320 0.003 0.000 0.219 144 A C 2.133 179.386 177.584 -0.552 0.000 1.176 144 A CA 1.504 53.223 52.037 -0.530 0.000 0.631 144 A CB -0.762 17.569 19.000 -1.116 0.000 0.814 144 A HN 0.484 nan 8.150 nan 0.000 0.446 145 I N -0.432 119.894 120.570 -0.406 0.000 2.163 145 I HA -0.275 3.897 4.170 0.003 0.000 0.243 145 I C 2.393 178.496 176.117 -0.023 0.000 1.085 145 I CA 1.381 62.637 61.300 -0.072 0.000 1.347 145 I CB -0.182 37.861 38.000 0.072 0.000 1.044 145 I HN 0.171 nan 8.210 nan 0.000 0.408 146 K N 0.338 120.720 120.400 -0.030 0.000 2.057 146 K HA -0.064 4.258 4.320 0.003 0.000 0.207 146 K C 2.195 178.791 176.600 -0.008 0.000 1.049 146 K CA 1.491 57.779 56.287 0.001 0.000 0.931 146 K CB -0.441 32.063 32.500 0.008 0.000 0.714 146 K HN 0.242 nan 8.250 nan 0.000 0.440 147 S N 0.671 116.349 115.700 -0.038 0.000 2.478 147 S HA 0.134 4.605 4.470 0.003 0.000 0.222 147 S C 0.829 175.405 174.600 -0.041 0.000 1.008 147 S CA 0.014 58.197 58.200 -0.028 0.000 0.928 147 S CB 0.153 63.337 63.200 -0.027 0.000 0.781 147 S HN 0.352 nan 8.310 nan 0.000 0.518 148 A N 2.271 125.059 122.820 -0.054 0.000 2.498 148 A HA 0.229 4.551 4.320 0.003 0.000 0.239 148 A C 1.265 178.846 177.584 -0.006 0.000 1.068 148 A CA -0.206 51.810 52.037 -0.035 0.000 0.766 148 A CB 0.329 19.361 19.000 0.053 0.000 1.003 148 A HN 0.056 nan 8.150 nan 0.000 0.497 149 K N 1.090 121.479 120.400 -0.019 0.000 2.057 149 K HA 0.002 4.323 4.320 0.003 0.000 0.207 149 K C 0.335 176.956 176.600 0.034 0.000 1.049 149 K CA 1.469 57.770 56.287 0.024 0.000 0.931 149 K CB -0.321 32.206 32.500 0.046 0.000 0.714 149 K HN 0.734 nan 8.250 nan 0.000 0.440 150 I N 0.711 121.303 120.570 0.036 0.000 2.582 150 I HA 0.157 4.328 4.170 0.003 0.000 0.292 150 I C -0.971 175.180 176.117 0.058 0.000 1.066 150 I CA -0.969 60.352 61.300 0.036 0.000 1.053 150 I CB 2.709 40.725 38.000 0.026 0.000 1.241 150 I HN -0.373 nan 8.210 nan 0.000 0.421 151 V N 6.818 126.754 119.914 0.038 0.000 2.384 151 V HA 0.447 4.569 4.120 0.003 0.000 0.287 151 V C -0.177 175.875 176.094 -0.068 0.000 1.020 151 V CA -0.520 61.811 62.300 0.053 0.000 0.850 151 V CB 1.711 33.592 31.823 0.096 0.000 0.987 151 V HN 0.439 nan 8.190 nan 0.000 0.436 152 L N 4.592 125.761 121.223 -0.090 0.000 2.287 152 L HA 0.832 5.174 4.340 0.003 0.000 0.287 152 L C 0.243 177.003 176.870 -0.182 0.000 1.022 152 L CA -0.479 54.271 54.840 -0.151 0.000 0.814 152 L CB 1.655 43.647 42.059 -0.112 0.000 1.217 152 L HN 0.707 nan 8.230 nan 0.000 0.420 153 A N 2.974 125.666 122.820 -0.212 0.000 2.303 153 A HA 0.434 4.756 4.320 0.003 0.000 0.320 153 A C -0.436 177.119 177.584 -0.049 0.000 1.192 153 A CA -0.515 51.443 52.037 -0.133 0.000 0.821 153 A CB 1.059 19.992 19.000 -0.111 0.000 1.188 153 A HN 0.756 nan 8.150 nan 0.000 0.492 154 E N 2.671 122.843 120.200 -0.047 0.000 2.130 154 E HA 0.406 4.757 4.350 0.003 0.000 0.284 154 E C -1.186 175.438 176.600 0.040 0.000 1.018 154 E CA -0.350 56.047 56.400 -0.004 0.000 0.817 154 E CB 0.792 30.471 29.700 -0.034 0.000 1.078 154 E HN 0.371 nan 8.360 nan 0.000 0.396 155 V N 5.888 125.862 119.914 0.101 0.000 2.322 155 V HA 0.114 4.236 4.120 0.003 0.000 0.258 155 V C 0.035 176.158 176.094 0.047 0.000 1.074 155 V CA -0.638 61.739 62.300 0.128 0.000 0.909 155 V CB 0.276 32.254 31.823 0.259 0.000 1.090 155 V HN 0.530 nan 8.190 nan 0.000 0.486 156 N N 3.619 122.305 118.700 -0.024 0.000 2.446 156 N HA 0.198 4.939 4.740 0.003 0.000 0.265 156 N C 0.593 176.045 175.510 -0.098 0.000 0.975 156 N CA -0.750 52.229 53.050 -0.119 0.000 0.928 156 N CB 1.698 40.016 38.487 -0.283 0.000 1.160 156 N HN 0.629 nan 8.380 nan 0.000 0.495 157 D N 2.251 122.609 120.400 -0.069 0.000 2.352 157 D HA -0.081 4.560 4.640 0.003 0.000 0.232 157 D C 0.327 176.593 176.300 -0.057 0.000 1.055 157 D CA 0.801 54.777 54.000 -0.041 0.000 0.891 157 D CB 0.046 40.840 40.800 -0.010 0.000 0.897 157 D HN 0.628 nan 8.370 nan 0.000 0.529 158 Q N -0.104 119.631 119.800 -0.107 0.000 2.319 158 Q HA 0.158 4.500 4.340 0.003 0.000 0.202 158 Q C 0.105 176.045 176.000 -0.099 0.000 0.896 158 Q CA -0.121 55.627 55.803 -0.093 0.000 0.942 158 Q CB 1.308 29.984 28.738 -0.103 0.000 1.083 158 Q HN 0.158 nan 8.270 nan 0.000 0.510 159 V N 4.667 124.511 119.914 -0.117 0.000 2.521 159 V HA 0.081 4.202 4.120 0.003 0.000 0.286 159 V C -1.726 174.323 176.094 -0.074 0.000 1.034 159 V CA -1.051 61.178 62.300 -0.118 0.000 1.045 159 V CB 0.255 32.010 31.823 -0.114 0.000 0.974 159 V HN 0.152 nan 8.190 nan 0.000 0.480 160 P HA 0.227 nan 4.420 nan 0.000 0.276 160 P C -0.765 176.509 177.300 -0.043 0.000 1.244 160 P CA -0.276 62.798 63.100 -0.043 0.000 0.801 160 P CB 1.087 32.768 31.700 -0.033 0.000 1.006 161 V N 2.372 122.282 119.914 -0.007 0.000 2.364 161 V HA 0.205 4.326 4.120 0.003 0.000 0.272 161 V C 0.391 176.475 176.094 -0.015 0.000 1.036 161 V CA -0.282 62.046 62.300 0.046 0.000 0.880 161 V CB 1.152 33.075 31.823 0.166 0.000 0.991 161 V HN 0.259 nan 8.190 nan 0.000 0.460 162 V N 5.526 125.400 119.914 -0.067 0.000 2.588 162 V HA 0.468 4.590 4.120 0.003 0.000 0.304 162 V C -0.572 175.529 176.094 0.012 0.000 1.042 162 V CA -0.999 61.216 62.300 -0.141 0.000 0.877 162 V CB 1.882 33.619 31.823 -0.144 0.000 0.996 162 V HN 0.665 nan 8.190 nan 0.000 0.425 163 Y N 2.476 122.797 120.300 0.035 0.000 2.426 163 Y HA 0.605 5.156 4.550 0.003 0.000 0.344 163 Y C 1.173 177.104 175.900 0.052 0.000 1.256 163 Y CA 0.705 58.874 58.100 0.115 0.000 1.451 163 Y CB 0.184 38.682 38.460 0.063 0.000 1.342 163 Y HN 1.032 nan 8.280 nan 0.000 0.600 164 G N 0.796 109.775 108.800 0.299 0.000 2.378 164 G HA2 -0.175 3.787 3.960 0.003 0.000 0.198 164 G HA3 -0.175 3.787 3.960 0.003 0.000 0.198 164 G C -1.215 173.758 174.900 0.123 0.000 1.223 164 G CA -0.496 44.687 45.100 0.138 0.000 1.088 164 G HN 0.607 nan 8.290 nan 0.000 0.530 165 D N 1.543 121.966 120.400 0.038 0.000 2.558 165 D HA 0.493 5.135 4.640 0.003 0.000 0.221 165 D C 1.490 177.771 176.300 -0.032 0.000 1.143 165 D CA 0.760 54.780 54.000 0.034 0.000 1.010 165 D CB -0.342 40.463 40.800 0.009 0.000 1.068 165 D HN 0.845 nan 8.370 nan 0.000 0.511 166 T N -1.192 113.270 114.554 -0.154 0.000 3.130 166 T HA 0.247 4.599 4.350 0.003 0.000 0.288 166 T C 0.248 174.666 174.700 -0.470 0.000 0.936 166 T CA -0.409 61.477 62.100 -0.356 0.000 0.897 166 T CB -0.524 68.009 68.868 -0.559 0.000 1.178 166 T HN -0.025 nan 8.240 nan 0.000 0.543 167 F N 1.693 121.678 119.950 0.059 0.000 2.443 167 F HA 0.728 5.257 4.527 0.003 0.000 0.335 167 F C -0.131 175.785 175.800 0.194 0.000 1.104 167 F CA -1.445 56.621 58.000 0.109 0.000 1.013 167 F CB 1.977 40.993 39.000 0.028 0.000 1.136 167 F HN -0.028 nan 8.300 nan 0.000 0.470 168 V N 4.138 124.294 119.914 0.404 0.000 2.525 168 V HA 0.327 4.448 4.120 0.003 0.000 0.299 168 V C -0.649 175.594 176.094 0.248 0.000 1.034 168 V CA -0.454 62.032 62.300 0.310 0.000 0.863 168 V CB 1.122 33.064 31.823 0.198 0.000 0.999 168 V HN 0.839 nan 8.190 nan 0.000 0.423 169 H N 4.823 123.915 119.070 0.036 0.000 2.707 169 H HA 0.163 4.721 4.556 0.003 0.000 0.359 169 H C 1.250 176.510 175.328 -0.114 0.000 1.113 169 H CA 0.853 56.665 56.048 -0.394 0.000 1.422 169 H CB 2.294 31.695 29.762 -0.602 0.000 1.443 169 H HN 0.758 nan 8.280 nan 0.000 0.591 170 V N 2.082 121.640 119.914 -0.593 0.000 2.568 170 V HA -0.247 3.874 4.120 0.003 0.000 0.253 170 V C 2.126 178.387 176.094 0.277 0.000 1.072 170 V CA 1.979 64.305 62.300 0.042 0.000 1.084 170 V CB -1.148 30.642 31.823 -0.055 0.000 0.676 170 V HN 0.720 nan 8.190 nan 0.000 0.469 171 S N 0.420 116.294 115.700 0.290 0.000 2.474 171 S HA -0.113 4.359 4.470 0.003 0.000 0.235 171 S C 1.618 176.337 174.600 0.197 0.000 0.997 171 S CA 1.277 59.654 58.200 0.296 0.000 0.949 171 S CB -0.608 62.778 63.200 0.310 0.000 0.766 171 S HN 0.802 nan 8.310 nan 0.000 0.517 172 E N 0.345 120.654 120.200 0.182 0.000 2.478 172 E HA 0.271 4.623 4.350 0.003 0.000 0.194 172 E C -0.144 176.500 176.600 0.073 0.000 1.045 172 E CA 0.154 56.626 56.400 0.120 0.000 0.868 172 E CB 0.087 29.864 29.700 0.128 0.000 0.885 172 E HN 0.599 nan 8.360 nan 0.000 0.505 173 I N 0.988 121.586 120.570 0.047 0.000 2.441 173 I HA 0.078 4.250 4.170 0.003 0.000 0.295 173 I C 0.760 176.749 176.117 -0.213 0.000 0.994 173 I CA -0.448 60.761 61.300 -0.151 0.000 1.144 173 I CB 1.858 39.619 38.000 -0.399 0.000 1.314 173 I HN -0.131 nan 8.210 nan 0.000 0.445 174 D N 4.141 124.412 120.400 -0.214 0.000 2.162 174 D HA 0.040 4.682 4.640 0.003 0.000 0.205 174 D C 0.186 176.372 176.300 -0.190 0.000 0.964 174 D CA 1.189 55.109 54.000 -0.133 0.000 0.847 174 D CB 0.525 41.285 40.800 -0.066 0.000 0.988 174 D HN 0.368 nan 8.370 nan 0.000 0.480 175 K N 0.349 120.544 120.400 -0.343 0.000 2.469 175 K HA 0.436 4.757 4.320 0.003 0.000 0.254 175 K C -1.165 175.141 176.600 -0.489 0.000 0.939 175 K CA -0.612 55.514 56.287 -0.269 0.000 0.812 175 K CB 2.075 34.504 32.500 -0.119 0.000 1.301 175 K HN -0.146 nan 8.250 nan 0.000 0.433 176 F N 0.278 120.182 119.950 -0.076 0.000 2.529 176 F HA 0.412 4.941 4.527 0.003 0.000 0.320 176 F C -0.099 175.646 175.800 -0.091 0.000 1.118 176 F CA -1.061 56.885 58.000 -0.090 0.000 0.915 176 F CB 1.998 40.870 39.000 -0.214 0.000 1.161 176 F HN -0.036 nan 8.300 nan 0.000 0.445 177 V N 2.745 122.726 119.914 0.112 0.000 2.376 177 V HA 0.278 4.400 4.120 0.003 0.000 0.287 177 V C -0.380 175.759 176.094 0.075 0.000 1.015 177 V CA -0.968 61.368 62.300 0.059 0.000 0.834 177 V CB 1.363 33.197 31.823 0.018 0.000 1.001 177 V HN 0.697 nan 8.190 nan 0.000 0.428 178 E N 3.286 123.525 120.200 0.066 0.000 2.259 178 E HA 0.544 4.895 4.350 0.003 0.000 0.281 178 E C 0.118 176.751 176.600 0.056 0.000 1.037 178 E CA -0.131 56.313 56.400 0.073 0.000 0.854 178 E CB 1.451 31.194 29.700 0.072 0.000 1.051 178 E HN 0.853 nan 8.360 nan 0.000 0.409 179 T N -0.797 113.787 114.554 0.050 0.000 2.812 179 T HA 0.560 4.912 4.350 0.003 0.000 0.294 179 T C -0.604 174.103 174.700 0.011 0.000 1.159 179 T CA -0.942 61.191 62.100 0.055 0.000 1.008 179 T CB 1.897 70.833 68.868 0.114 0.000 1.289 179 T HN 0.202 nan 8.240 nan 0.000 0.514 180 S N 1.302 117.017 115.700 0.026 0.000 2.737 180 S HA 0.528 5.000 4.470 0.003 0.000 0.269 180 S C -1.346 173.269 174.600 0.027 0.000 1.150 180 S CA -0.725 57.457 58.200 -0.030 0.000 1.077 180 S CB -0.086 63.115 63.200 0.001 0.000 1.075 180 S HN 1.162 nan 8.310 nan 0.000 0.476 181 H N 2.062 121.127 119.070 -0.008 0.000 3.064 181 H HA 0.574 5.131 4.556 0.003 0.000 0.352 181 H C -3.491 171.830 175.328 -0.012 0.000 1.260 181 H CA -1.964 54.078 56.048 -0.010 0.000 1.160 181 H CB 1.076 30.826 29.762 -0.020 0.000 1.879 181 H HN 0.314 nan 8.280 nan 0.000 0.544 182 P HA 0.125 nan 4.420 nan 0.000 0.272 182 P C 0.304 177.700 177.300 0.159 0.000 1.230 182 P CA -0.459 62.699 63.100 0.097 0.000 0.788 182 P CB 1.392 33.150 31.700 0.096 0.000 0.949 183 L N 2.518 123.784 121.223 0.071 0.000 2.436 183 L HA 0.286 4.628 4.340 0.003 0.000 0.265 183 L C -1.572 175.366 176.870 0.113 0.000 1.168 183 L CA -1.859 52.996 54.840 0.025 0.000 0.815 183 L CB -0.044 41.885 42.059 -0.218 0.000 1.109 183 L HN 0.273 nan 8.230 nan 0.000 0.462 184 P HA 0.135 nan 4.420 nan 0.000 0.269 184 P C -1.025 176.391 177.300 0.193 0.000 1.209 184 P CA -0.111 63.045 63.100 0.095 0.000 0.776 184 P CB 0.890 32.611 31.700 0.035 0.000 0.876 185 E N 1.055 121.339 120.200 0.141 0.000 2.277 185 E HA 0.540 4.891 4.350 0.003 0.000 0.266 185 E C -0.238 176.400 176.600 0.064 0.000 0.901 185 E CA -1.003 55.468 56.400 0.119 0.000 0.782 185 E CB 1.737 31.476 29.700 0.065 0.000 1.228 185 E HN 0.441 nan 8.360 nan 0.000 0.424 186 I N -1.922 118.671 120.570 0.040 0.000 2.603 186 I HA 0.659 4.830 4.170 0.003 0.000 0.300 186 I C 0.443 176.560 176.117 0.000 0.000 1.017 186 I CA -0.795 60.520 61.300 0.025 0.000 1.098 186 I CB 1.682 39.705 38.000 0.039 0.000 1.279 186 I HN 0.470 nan 8.210 nan 0.000 0.437 187 G N 4.818 113.621 108.800 0.005 0.000 2.606 187 G HA2 0.486 4.448 3.960 0.003 0.000 0.252 187 G HA3 0.486 4.448 3.960 0.003 0.000 0.252 187 G C -0.323 174.572 174.900 -0.009 0.000 1.206 187 G CA -0.929 44.168 45.100 -0.004 0.000 0.861 187 G HN 0.682 nan 8.290 nan 0.000 0.561 188 L N 2.006 123.220 121.223 -0.016 0.000 2.349 188 L HA 0.299 4.641 4.340 0.003 0.000 0.275 188 L C -1.380 175.486 176.870 -0.006 0.000 1.115 188 L CA -1.482 53.347 54.840 -0.018 0.000 0.820 188 L CB 0.899 42.942 42.059 -0.027 0.000 1.135 188 L HN 0.395 nan 8.230 nan 0.000 0.445 189 P HA 0.209 nan 4.420 nan 0.000 0.277 189 P C -1.135 176.167 177.300 0.003 0.000 1.240 189 P CA -0.616 62.489 63.100 0.008 0.000 0.798 189 P CB 0.950 32.658 31.700 0.014 0.000 0.979 190 K N 1.867 122.271 120.400 0.008 0.000 2.258 190 K HA 0.392 4.713 4.320 0.003 0.000 0.284 190 K C -0.036 176.567 176.600 0.006 0.000 1.051 190 K CA -0.520 55.770 56.287 0.005 0.000 0.923 190 K CB 0.699 33.204 32.500 0.007 0.000 1.046 190 K HN 0.445 nan 8.250 nan 0.000 0.474 191 I N 2.604 123.173 120.570 -0.000 0.000 2.307 191 I HA 0.157 4.328 4.170 0.003 0.000 0.289 191 I C 0.880 176.995 176.117 -0.003 0.000 1.021 191 I CA -0.337 60.961 61.300 -0.002 0.000 1.224 191 I CB 1.414 39.409 38.000 -0.009 0.000 1.376 191 I HN 0.634 nan 8.210 nan 0.000 0.470 192 G N 4.051 112.851 108.800 -0.000 0.000 2.557 192 G HA2 0.197 4.158 3.960 0.003 0.000 0.292 192 G HA3 0.197 4.158 3.960 0.003 0.000 0.292 192 G C 0.696 175.590 174.900 -0.010 0.000 1.237 192 G CA -0.283 44.817 45.100 -0.001 0.000 0.978 192 G HN 0.588 nan 8.290 nan 0.000 0.498 193 E N -0.606 119.587 120.200 -0.011 0.000 2.118 193 E HA -0.145 4.207 4.350 0.003 0.000 0.195 193 E C 2.779 179.355 176.600 -0.039 0.000 0.992 193 E CA 0.741 57.127 56.400 -0.024 0.000 0.804 193 E CB -0.512 29.177 29.700 -0.018 0.000 0.741 193 E HN 0.208 nan 8.360 nan 0.000 0.458 194 V N 1.495 121.390 119.914 -0.031 0.000 2.255 194 V HA -0.265 3.856 4.120 0.003 0.000 0.247 194 V C 2.127 178.201 176.094 -0.033 0.000 1.051 194 V CA 2.155 64.427 62.300 -0.045 0.000 1.018 194 V CB -0.456 31.357 31.823 -0.017 0.000 0.641 194 V HN 0.173 nan 8.190 nan 0.000 0.445 195 E N 0.311 120.503 120.200 -0.015 0.000 2.106 195 E HA -0.089 4.262 4.350 0.003 0.000 0.192 195 E C 2.221 178.809 176.600 -0.019 0.000 0.984 195 E CA 1.290 57.686 56.400 -0.006 0.000 0.806 195 E CB -0.590 29.112 29.700 0.003 0.000 0.750 195 E HN 0.578 nan 8.360 nan 0.000 0.458 196 A N 1.104 123.906 122.820 -0.030 0.000 1.908 196 A HA -0.144 4.178 4.320 0.003 0.000 0.218 196 A C 2.368 179.909 177.584 -0.072 0.000 1.181 196 A CA 1.910 53.919 52.037 -0.046 0.000 0.627 196 A CB -0.872 18.101 19.000 -0.045 0.000 0.818 196 A HN 0.297 nan 8.150 nan 0.000 0.445 197 A N -0.046 122.726 122.820 -0.080 0.000 1.877 197 A HA -0.080 4.242 4.320 0.003 0.000 0.216 197 A C 2.113 179.656 177.584 -0.069 0.000 1.186 197 A CA 1.496 53.460 52.037 -0.123 0.000 0.620 197 A CB -0.635 18.301 19.000 -0.106 0.000 0.822 197 A HN 0.495 nan 8.150 nan 0.000 0.443 198 I N -0.156 120.425 120.570 0.020 0.000 2.208 198 I HA -0.254 3.918 4.170 0.003 0.000 0.245 198 I C 2.688 178.829 176.117 0.040 0.000 1.097 198 I CA 1.233 62.581 61.300 0.081 0.000 1.363 198 I CB -0.626 37.405 38.000 0.053 0.000 1.051 198 I HN 0.408 nan 8.210 nan 0.000 0.413 199 G N 0.757 109.551 108.800 -0.010 0.000 2.418 199 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 199 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 199 G C 1.736 176.607 174.900 -0.047 0.000 1.158 199 G CA 0.593 45.679 45.100 -0.023 0.000 0.771 199 G HN 0.328 nan 8.290 nan 0.000 0.545 200 K N -0.443 119.893 120.400 -0.107 0.000 2.057 200 K HA -0.076 4.246 4.320 0.003 0.000 0.207 200 K C 2.279 178.792 176.600 -0.146 0.000 1.049 200 K CA 1.125 57.317 56.287 -0.159 0.000 0.931 200 K CB -0.287 32.063 32.500 -0.250 0.000 0.714 200 K HN 0.320 nan 8.250 nan 0.000 0.440 201 H N 0.412 119.467 119.070 -0.024 0.000 2.321 201 H HA -0.098 4.459 4.556 0.003 0.000 0.300 201 H C 2.430 177.736 175.328 -0.037 0.000 1.087 201 H CA 1.204 57.239 56.048 -0.020 0.000 1.319 201 H CB -0.547 29.211 29.762 -0.006 0.000 1.379 201 H HN 0.249 nan 8.280 nan 0.000 0.501 202 C N 0.843 120.189 119.300 0.076 0.000 2.429 202 C HA -0.034 4.428 4.460 0.003 0.000 0.277 202 C C 3.140 178.115 174.990 -0.024 0.000 1.262 202 C CA 0.750 59.773 59.018 0.007 0.000 1.733 202 C CB -1.084 26.660 27.740 0.007 0.000 2.010 202 C HN 0.623 nan 8.230 nan 0.000 0.483 203 A N 1.360 124.167 122.820 -0.022 0.000 1.972 203 A HA -0.167 4.155 4.320 0.003 0.000 0.219 203 A C 2.276 179.842 177.584 -0.031 0.000 1.169 203 A CA 2.193 54.211 52.037 -0.031 0.000 0.635 203 A CB -0.840 18.138 19.000 -0.037 0.000 0.810 203 A HN 0.726 nan 8.150 nan 0.000 0.446 204 S N -0.534 115.153 115.700 -0.022 0.000 2.469 204 S HA 0.010 4.481 4.470 0.003 0.000 0.238 204 S C 1.429 176.010 174.600 -0.032 0.000 0.998 204 S CA 1.285 59.477 58.200 -0.014 0.000 0.957 204 S CB -0.459 62.752 63.200 0.018 0.000 0.764 204 S HN 0.451 nan 8.310 nan 0.000 0.514 205 L N 0.218 121.402 121.223 -0.066 0.000 2.607 205 L HA 0.481 4.823 4.340 0.003 0.000 0.228 205 L C 0.024 176.841 176.870 -0.089 0.000 1.123 205 L CA 0.044 54.810 54.840 -0.124 0.000 0.890 205 L CB 0.076 41.976 42.059 -0.266 0.000 1.103 205 L HN 0.268 nan 8.230 nan 0.000 0.468 206 I N 1.077 121.614 120.570 -0.054 0.000 2.330 206 I HA 0.119 4.290 4.170 0.003 0.000 0.289 206 I C 0.410 176.517 176.117 -0.017 0.000 1.001 206 I CA -0.382 60.898 61.300 -0.033 0.000 1.193 206 I CB 1.174 39.158 38.000 -0.027 0.000 1.345 206 I HN 0.170 nan 8.210 nan 0.000 0.461 207 E N 5.198 125.394 120.200 -0.006 0.000 2.280 207 E HA 0.286 4.637 4.350 0.003 0.000 0.261 207 E C -0.989 175.619 176.600 0.014 0.000 1.088 207 E CA -0.962 55.441 56.400 0.004 0.000 0.915 207 E CB 0.951 30.658 29.700 0.011 0.000 1.141 207 E HN 0.322 nan 8.360 nan 0.000 0.433 208 D N 0.116 120.527 120.400 0.019 0.000 2.472 208 D HA 0.165 4.806 4.640 0.003 0.000 0.237 208 D C 1.009 177.348 176.300 0.065 0.000 1.141 208 D CA 1.764 55.784 54.000 0.034 0.000 0.875 208 D CB 0.801 41.627 40.800 0.043 0.000 1.192 208 D HN 0.833 nan 8.370 nan 0.000 0.450 209 G N 1.510 110.365 108.800 0.092 0.000 2.159 209 G HA2 -0.288 3.674 3.960 0.003 0.000 0.256 209 G HA3 -0.288 3.674 3.960 0.003 0.000 0.256 209 G C 0.447 175.389 174.900 0.070 0.000 0.977 209 G CA 0.357 45.518 45.100 0.102 0.000 0.652 209 G HN 0.519 nan 8.290 nan 0.000 0.531 210 S N 0.809 116.541 115.700 0.054 0.000 2.562 210 S HA 0.479 4.951 4.470 0.003 0.000 0.281 210 S C 0.645 175.279 174.600 0.057 0.000 1.333 210 S CA 0.591 58.818 58.200 0.045 0.000 1.052 210 S CB 1.099 64.317 63.200 0.029 0.000 0.884 210 S HN 0.436 nan 8.310 nan 0.000 0.506 211 T N 4.183 118.773 114.554 0.061 0.000 2.744 211 T HA 0.432 4.783 4.350 0.003 0.000 0.291 211 T C -0.123 174.624 174.700 0.077 0.000 0.957 211 T CA -0.420 61.728 62.100 0.080 0.000 1.002 211 T CB 0.074 68.994 68.868 0.088 0.000 0.919 211 T HN 0.331 nan 8.240 nan 0.000 0.468 212 L N 3.235 124.499 121.223 0.068 0.000 2.325 212 L HA 0.575 4.916 4.340 0.003 0.000 0.278 212 L C 0.201 177.071 176.870 0.001 0.000 1.023 212 L CA -0.907 53.951 54.840 0.030 0.000 0.811 212 L CB 1.435 43.500 42.059 0.011 0.000 1.249 212 L HN 0.420 nan 8.230 nan 0.000 0.431 213 Q N 4.369 124.122 119.800 -0.079 0.000 2.340 213 Q HA 0.664 5.006 4.340 0.003 0.000 0.268 213 Q C -1.849 174.027 176.000 -0.207 0.000 1.031 213 Q CA -0.652 54.994 55.803 -0.263 0.000 0.804 213 Q CB 2.211 30.517 28.738 -0.719 0.000 1.286 213 Q HN 0.531 nan 8.270 nan 0.000 0.448 214 L N 0.752 121.869 121.223 -0.178 0.000 2.671 214 L HA 0.882 5.224 4.340 0.003 0.000 0.259 214 L C -0.040 176.782 176.870 -0.082 0.000 1.021 214 L CA -0.701 54.077 54.840 -0.103 0.000 0.871 214 L CB 0.666 42.691 42.059 -0.056 0.000 1.472 214 L HN 0.556 nan 8.230 nan 0.000 0.410 215 G N -0.124 108.661 108.800 -0.025 0.000 3.019 215 G HA2 0.792 4.754 3.960 0.003 0.000 0.152 215 G HA3 0.792 4.754 3.960 0.003 0.000 0.152 215 G C -0.442 174.461 174.900 0.005 0.000 1.320 215 G CA -0.229 44.875 45.100 0.006 0.000 1.013 215 G HN 1.000 nan 8.290 nan 0.000 0.593 216 I N -2.999 117.597 120.570 0.043 0.000 2.797 216 I HA 0.889 5.060 4.170 0.003 0.000 0.307 216 I C 0.296 176.446 176.117 0.055 0.000 1.033 216 I CA -0.586 60.736 61.300 0.036 0.000 1.071 216 I CB 1.907 39.934 38.000 0.045 0.000 1.255 216 I HN 1.290 nan 8.210 nan 0.000 0.445 217 G N 1.928 110.751 108.800 0.039 0.000 2.423 217 G HA2 0.215 4.176 3.960 0.003 0.000 0.684 217 G HA3 0.215 4.176 3.960 0.003 0.000 0.684 217 G C 0.153 175.072 174.900 0.032 0.000 1.309 217 G CA -0.160 44.968 45.100 0.047 0.000 0.950 217 G HN 1.261 nan 8.290 nan 0.000 0.587 218 A N -0.512 122.328 122.820 0.033 0.000 1.940 218 A HA 0.080 4.402 4.320 0.003 0.000 0.219 218 A C 2.502 180.096 177.584 0.017 0.000 1.176 218 A CA 2.355 54.405 52.037 0.021 0.000 0.631 218 A CB -0.461 18.553 19.000 0.023 0.000 0.814 218 A HN 0.944 nan 8.150 nan 0.000 0.446 219 I N 0.227 120.814 120.570 0.028 0.000 2.110 219 I HA -0.144 4.027 4.170 0.003 0.000 0.236 219 I C -0.377 175.749 176.117 0.016 0.000 1.068 219 I CA 1.475 62.790 61.300 0.026 0.000 1.333 219 I CB -1.171 36.853 38.000 0.040 0.000 1.054 219 I HN 0.217 nan 8.210 nan 0.000 0.402 220 P HA -0.175 nan 4.420 nan 0.000 0.216 220 P C 0.813 178.107 177.300 -0.010 0.000 1.150 220 P CA 1.716 64.817 63.100 0.002 0.000 0.843 220 P CB -0.149 31.552 31.700 0.002 0.000 0.787 221 D N -0.309 120.086 120.400 -0.009 0.000 2.144 221 D HA -0.086 4.556 4.640 0.003 0.000 0.199 221 D C 2.153 178.441 176.300 -0.020 0.000 0.984 221 D CA 1.521 55.509 54.000 -0.019 0.000 0.834 221 D CB -0.828 39.962 40.800 -0.018 0.000 0.955 221 D HN 0.072 nan 8.370 nan 0.000 0.465 222 A N 0.260 123.072 122.820 -0.014 0.000 1.933 222 A HA -0.136 4.186 4.320 0.003 0.000 0.218 222 A C 2.441 180.011 177.584 -0.023 0.000 1.175 222 A CA 1.177 53.203 52.037 -0.018 0.000 0.628 222 A CB -0.712 18.280 19.000 -0.014 0.000 0.814 222 A HN 0.145 nan 8.150 nan 0.000 0.444 223 V N 0.172 120.076 119.914 -0.017 0.000 2.295 223 V HA -0.273 3.849 4.120 0.003 0.000 0.246 223 V C 2.571 178.650 176.094 -0.025 0.000 1.049 223 V CA 2.024 64.312 62.300 -0.019 0.000 1.024 223 V CB -0.839 30.977 31.823 -0.012 0.000 0.648 223 V HN 0.580 nan 8.190 nan 0.000 0.447 224 L N 0.969 122.177 121.223 -0.026 0.000 2.042 224 L HA -0.185 4.157 4.340 0.003 0.000 0.210 224 L C 2.674 179.524 176.870 -0.034 0.000 1.076 224 L CA 1.969 56.791 54.840 -0.030 0.000 0.749 224 L CB -0.783 41.255 42.059 -0.034 0.000 0.893 224 L HN 0.572 nan 8.230 nan 0.000 0.432 225 S N -1.278 114.401 115.700 -0.034 0.000 2.474 225 S HA -0.141 4.331 4.470 0.003 0.000 0.235 225 S C 1.680 176.258 174.600 -0.038 0.000 0.997 225 S CA 0.594 58.773 58.200 -0.036 0.000 0.949 225 S CB -0.111 63.069 63.200 -0.034 0.000 0.766 225 S HN 0.414 nan 8.310 nan 0.000 0.517 226 Q N -0.023 119.755 119.800 -0.038 0.000 2.280 226 Q HA 0.354 4.696 4.340 0.003 0.000 0.201 226 Q C 0.359 176.335 176.000 -0.039 0.000 0.890 226 Q CA 0.055 55.833 55.803 -0.042 0.000 0.947 226 Q CB 0.346 29.055 28.738 -0.048 0.000 1.081 226 Q HN 0.420 nan 8.270 nan 0.000 0.502 227 L N -0.114 121.087 121.223 -0.037 0.000 2.728 227 L HA 0.160 4.501 4.340 0.003 0.000 0.238 227 L C 1.523 178.369 176.870 -0.040 0.000 1.143 227 L CA 0.561 55.380 54.840 -0.035 0.000 0.937 227 L CB 0.181 42.222 42.059 -0.030 0.000 1.225 227 L HN -0.037 nan 8.230 nan 0.000 0.507 228 K N 0.278 120.653 120.400 -0.042 0.000 2.280 228 K HA -0.138 4.184 4.320 0.003 0.000 0.202 228 K C 1.013 177.583 176.600 -0.050 0.000 1.047 228 K CA 1.365 57.624 56.287 -0.046 0.000 0.942 228 K CB 0.017 32.491 32.500 -0.043 0.000 0.739 228 K HN 0.413 nan 8.250 nan 0.000 0.457 229 D N -0.047 120.325 120.400 -0.047 0.000 2.349 229 D HA 0.006 4.648 4.640 0.003 0.000 0.214 229 D C 0.107 176.374 176.300 -0.055 0.000 1.063 229 D CA 0.055 54.026 54.000 -0.048 0.000 0.847 229 D CB 0.237 41.013 40.800 -0.040 0.000 0.933 229 D HN -0.176 nan 8.370 nan 0.000 0.513 230 K N 0.595 120.961 120.400 -0.057 0.000 2.090 230 K HA 0.456 4.778 4.320 0.003 0.000 0.250 230 K C 0.115 176.652 176.600 -0.105 0.000 1.004 230 K CA -0.308 55.942 56.287 -0.062 0.000 0.919 230 K CB 1.235 33.710 32.500 -0.041 0.000 1.045 230 K HN -0.126 nan 8.250 nan 0.000 0.471 231 K N 1.085 121.403 120.400 -0.137 0.000 2.469 231 K HA 0.315 4.637 4.320 0.003 0.000 0.254 231 K C -1.028 175.439 176.600 -0.223 0.000 0.939 231 K CA -0.825 55.274 56.287 -0.314 0.000 0.812 231 K CB 1.910 34.109 32.500 -0.502 0.000 1.301 231 K HN 0.652 nan 8.250 nan 0.000 0.433 232 H N -0.208 118.870 119.070 0.013 0.000 2.862 232 H HA -0.172 4.385 4.556 0.003 0.000 0.290 232 H C -0.261 175.088 175.328 0.035 0.000 1.211 232 H CA 0.123 56.186 56.048 0.026 0.000 1.140 232 H CB -1.729 28.047 29.762 0.023 0.000 1.341 232 H HN 0.281 nan 8.280 nan 0.000 0.392 233 L N 0.609 121.891 121.223 0.097 0.000 2.461 233 L HA 0.438 4.779 4.340 0.003 0.000 0.272 233 L C 1.494 178.427 176.870 0.105 0.000 1.197 233 L CA 1.135 56.024 54.840 0.082 0.000 0.836 233 L CB 0.908 42.995 42.059 0.046 0.000 1.105 233 L HN 0.460 nan 8.230 nan 0.000 0.477 234 G N 2.780 111.638 108.800 0.097 0.000 2.600 234 G HA2 0.696 4.658 3.960 0.003 0.000 0.303 234 G HA3 0.696 4.658 3.960 0.003 0.000 0.303 234 G C -1.300 173.662 174.900 0.104 0.000 1.253 234 G CA -0.438 44.728 45.100 0.109 0.000 0.974 234 G HN 0.323 nan 8.290 nan 0.000 0.483 235 I N 0.756 121.395 120.570 0.116 0.000 2.447 235 I HA 0.334 4.506 4.170 0.003 0.000 0.287 235 I C -1.206 175.010 176.117 0.164 0.000 1.023 235 I CA -0.637 60.727 61.300 0.105 0.000 1.083 235 I CB 1.649 39.688 38.000 0.065 0.000 1.245 235 I HN 0.726 nan 8.210 nan 0.000 0.434 236 H N 4.108 123.225 119.070 0.078 0.000 3.177 236 H HA 0.546 5.104 4.556 0.003 0.000 0.314 236 H C -1.341 174.071 175.328 0.141 0.000 1.059 236 H CA 0.001 56.128 56.048 0.131 0.000 1.515 236 H CB 1.092 30.944 29.762 0.151 0.000 1.672 236 H HN 0.569 nan 8.280 nan 0.000 0.514 237 S N 2.903 118.580 115.700 -0.039 0.000 2.541 237 S HA 0.118 4.589 4.470 0.003 0.000 0.271 237 S C 0.865 175.448 174.600 -0.027 0.000 1.133 237 S CA -0.668 57.468 58.200 -0.105 0.000 0.876 237 S CB 1.815 64.936 63.200 -0.131 0.000 1.105 237 S HN 0.879 nan 8.310 nan 0.000 0.470 238 E N 1.838 122.047 120.200 0.015 0.000 2.070 238 E HA -0.132 4.220 4.350 0.003 0.000 0.197 238 E C 0.797 177.384 176.600 -0.020 0.000 1.004 238 E CA 1.567 58.092 56.400 0.209 0.000 0.805 238 E CB 0.044 29.990 29.700 0.409 0.000 0.744 238 E HN 0.701 nan 8.360 nan 0.000 0.451 239 M N -0.605 118.861 119.600 -0.224 0.000 2.618 239 M HA 0.477 4.958 4.480 0.003 0.000 0.281 239 M C -1.002 175.146 176.300 -0.253 0.000 1.267 239 M CA -1.015 54.005 55.300 -0.465 0.000 0.845 239 M CB 2.283 34.313 32.600 -0.949 0.000 1.732 239 M HN -0.075 nan 8.290 nan 0.000 0.461 240 I N -1.177 119.264 120.570 -0.217 0.000 2.693 240 I HA 0.880 5.052 4.170 0.003 0.000 0.303 240 I C -0.658 175.378 176.117 -0.135 0.000 1.025 240 I CA -0.481 60.737 61.300 -0.136 0.000 1.086 240 I CB 2.117 40.069 38.000 -0.078 0.000 1.268 240 I HN 0.820 nan 8.210 nan 0.000 0.440 241 S N 1.494 117.126 115.700 -0.114 0.000 2.874 241 S HA 0.339 4.810 4.470 0.003 0.000 0.318 241 S C 0.276 174.797 174.600 -0.132 0.000 1.109 241 S CA -0.297 57.836 58.200 -0.112 0.000 0.878 241 S CB 1.494 64.642 63.200 -0.087 0.000 1.307 241 S HN 0.826 nan 8.310 nan 0.000 0.592 242 D N 0.969 121.286 120.400 -0.138 0.000 2.158 242 D HA -0.023 4.618 4.640 0.003 0.000 0.197 242 D C 1.819 178.032 176.300 -0.145 0.000 0.995 242 D CA 1.675 55.582 54.000 -0.155 0.000 0.846 242 D CB -0.513 40.207 40.800 -0.133 0.000 0.941 242 D HN 0.573 nan 8.370 nan 0.000 0.456 243 G N 0.213 108.948 108.800 -0.108 0.000 2.442 243 G HA2 -0.239 3.722 3.960 0.003 0.000 0.219 243 G HA3 -0.239 3.722 3.960 0.003 0.000 0.219 243 G C 1.761 176.603 174.900 -0.096 0.000 1.141 243 G CA 0.713 45.760 45.100 -0.089 0.000 0.763 243 G HN 0.247 nan 8.290 nan 0.000 0.554 244 V N 0.526 120.376 119.914 -0.108 0.000 2.358 244 V HA -0.167 3.954 4.120 0.003 0.000 0.246 244 V C 3.047 179.051 176.094 -0.149 0.000 1.047 244 V CA 1.455 63.697 62.300 -0.098 0.000 1.035 244 V CB -0.264 31.508 31.823 -0.085 0.000 0.658 244 V HN 0.264 nan 8.190 nan 0.000 0.452 245 V N 0.210 119.949 119.914 -0.292 0.000 2.287 245 V HA -0.293 3.829 4.120 0.003 0.000 0.248 245 V C 2.313 178.259 176.094 -0.246 0.000 1.053 245 V CA 2.246 64.234 62.300 -0.520 0.000 1.027 245 V CB -0.791 30.595 31.823 -0.729 0.000 0.646 245 V HN 0.548 nan 8.190 nan 0.000 0.447 246 D N -0.115 120.185 120.400 -0.167 0.000 2.116 246 D HA -0.178 4.463 4.640 0.003 0.000 0.193 246 D C 1.969 178.229 176.300 -0.066 0.000 0.998 246 D CA 1.302 55.243 54.000 -0.099 0.000 0.836 246 D CB -0.302 40.448 40.800 -0.084 0.000 0.951 246 D HN 0.319 nan 8.370 nan 0.000 0.449 247 L N -0.147 121.046 121.223 -0.050 0.000 2.156 247 L HA -0.124 4.218 4.340 0.003 0.000 0.208 247 L C 2.177 179.047 176.870 0.000 0.000 1.095 247 L CA 1.172 55.995 54.840 -0.028 0.000 0.770 247 L CB -0.666 41.381 42.059 -0.020 0.000 0.914 247 L HN 0.061 nan 8.230 nan 0.000 0.439 248 Y N 0.498 120.744 120.300 -0.091 0.000 2.145 248 Y HA -0.240 4.312 4.550 0.003 0.000 0.286 248 Y C 2.336 178.219 175.900 -0.028 0.000 1.145 248 Y CA 2.063 60.136 58.100 -0.045 0.000 1.148 248 Y CB -0.154 38.279 38.460 -0.046 0.000 0.981 248 Y HN 0.307 nan 8.280 nan 0.000 0.507 249 E N -0.060 120.080 120.200 -0.100 0.000 2.204 249 E HA -0.153 4.199 4.350 0.003 0.000 0.195 249 E C 2.107 178.611 176.600 -0.161 0.000 0.990 249 E CA 0.741 57.052 56.400 -0.149 0.000 0.821 249 E CB -0.245 29.438 29.700 -0.028 0.000 0.750 249 E HN 0.580 nan 8.360 nan 0.000 0.477 250 A N 0.214 122.958 122.820 -0.126 0.000 2.206 250 A HA 0.150 4.471 4.320 0.003 0.000 0.211 250 A C 1.840 179.350 177.584 -0.125 0.000 1.158 250 A CA 0.976 52.951 52.037 -0.104 0.000 0.761 250 A CB -0.336 18.619 19.000 -0.075 0.000 0.801 250 A HN 0.354 nan 8.150 nan 0.000 0.473 251 G N -2.153 106.537 108.800 -0.183 0.000 2.176 251 G HA2 -0.286 3.675 3.960 0.003 0.000 0.253 251 G HA3 -0.286 3.675 3.960 0.003 0.000 0.253 251 G C 0.948 175.779 174.900 -0.115 0.000 0.979 251 G CA 0.581 45.578 45.100 -0.172 0.000 0.641 251 G HN 0.610 nan 8.290 nan 0.000 0.530 252 V N 0.523 120.383 119.914 -0.090 0.000 2.346 252 V HA 0.183 4.304 4.120 0.003 0.000 0.244 252 V C 1.716 177.801 176.094 -0.015 0.000 1.037 252 V CA 1.686 63.946 62.300 -0.066 0.000 1.029 252 V CB -0.128 31.663 31.823 -0.053 0.000 0.663 252 V HN 0.459 nan 8.190 nan 0.000 0.454 253 I N 2.198 122.788 120.570 0.035 0.000 2.301 253 I HA 0.176 4.347 4.170 0.003 0.000 0.292 253 I C 0.331 176.558 176.117 0.184 0.000 1.046 253 I CA 0.003 61.374 61.300 0.119 0.000 1.282 253 I CB 0.916 39.013 38.000 0.161 0.000 1.409 253 I HN 0.378 nan 8.210 nan 0.000 0.484 254 D N 3.163 123.668 120.400 0.175 0.000 2.514 254 D HA 0.028 4.670 4.640 0.003 0.000 0.225 254 D C 0.691 177.105 176.300 0.191 0.000 1.159 254 D CA -0.142 53.980 54.000 0.203 0.000 0.823 254 D CB 0.033 40.932 40.800 0.164 0.000 1.097 254 D HN 0.490 nan 8.370 nan 0.000 0.519 255 C N 1.121 120.520 119.300 0.166 0.000 4.331 255 C HA -0.171 4.290 4.460 0.003 0.000 0.293 255 C C 2.063 177.117 174.990 0.106 0.000 1.436 255 C CA 0.978 60.077 59.018 0.134 0.000 1.993 255 C CB -3.196 24.625 27.740 0.134 0.000 1.266 255 C HN 0.643 nan 8.230 nan 0.000 0.795 256 S N -1.169 114.590 115.700 0.098 0.000 2.528 256 S HA 0.027 4.499 4.470 0.003 0.000 0.219 256 S C 0.962 175.567 174.600 0.008 0.000 0.985 256 S CA 0.769 58.994 58.200 0.042 0.000 0.914 256 S CB -0.057 63.146 63.200 0.005 0.000 0.776 256 S HN 0.841 nan 8.310 nan 0.000 0.526 257 Q N 0.511 120.331 119.800 0.035 0.000 2.135 257 Q HA 0.307 4.648 4.340 0.003 0.000 0.231 257 Q C -0.690 175.334 176.000 0.040 0.000 0.817 257 Q CA -0.222 55.594 55.803 0.022 0.000 1.073 257 Q CB 0.702 29.454 28.738 0.024 0.000 1.176 257 Q HN 0.456 nan 8.270 nan 0.000 0.478 258 K N 0.589 121.020 120.400 0.053 0.000 2.258 258 K HA 0.104 4.425 4.320 0.003 0.000 0.264 258 K C 1.123 177.749 176.600 0.042 0.000 1.007 258 K CA 0.206 56.528 56.287 0.058 0.000 0.941 258 K CB 0.915 33.465 32.500 0.084 0.000 0.966 258 K HN 0.069 nan 8.250 nan 0.000 0.480 259 S N 1.303 117.023 115.700 0.033 0.000 2.421 259 S HA 0.040 4.512 4.470 0.003 0.000 0.224 259 S C 0.968 175.588 174.600 0.033 0.000 1.035 259 S CA -0.085 58.128 58.200 0.022 0.000 0.953 259 S CB -0.428 62.775 63.200 0.005 0.000 0.810 259 S HN 0.619 nan 8.310 nan 0.000 0.497 260 I N -1.791 118.809 120.570 0.050 0.000 2.892 260 I HA 0.528 4.699 4.170 0.003 0.000 0.306 260 I C -1.373 174.820 176.117 0.126 0.000 1.078 260 I CA -0.838 60.512 61.300 0.084 0.000 1.032 260 I CB 1.522 39.577 38.000 0.093 0.000 1.229 260 I HN -0.151 nan 8.210 nan 0.000 0.435 261 D N 1.906 122.388 120.400 0.138 0.000 2.697 261 D HA -0.162 4.479 4.640 0.003 0.000 0.235 261 D C -0.373 175.994 176.300 0.110 0.000 1.167 261 D CA 0.864 54.946 54.000 0.136 0.000 0.656 261 D CB -0.715 40.209 40.800 0.206 0.000 1.025 261 D HN 0.665 nan 8.370 nan 0.000 0.419 262 K N -0.236 120.213 120.400 0.082 0.000 2.448 262 K HA 0.242 4.564 4.320 0.003 0.000 0.278 262 K C 1.534 178.177 176.600 0.072 0.000 1.009 262 K CA 0.807 57.136 56.287 0.071 0.000 0.995 262 K CB 0.552 33.082 32.500 0.050 0.000 0.917 262 K HN 0.381 nan 8.250 nan 0.000 0.481 263 G N 2.174 111.022 108.800 0.080 0.000 2.189 263 G HA2 -0.315 3.646 3.960 0.003 0.000 0.267 263 G HA3 -0.315 3.646 3.960 0.003 0.000 0.267 263 G C -0.287 174.670 174.900 0.095 0.000 0.975 263 G CA 0.397 45.549 45.100 0.088 0.000 0.644 263 G HN 0.536 nan 8.290 nan 0.000 0.537 264 K N -0.391 120.066 120.400 0.094 0.000 2.375 264 K HA 0.629 4.951 4.320 0.003 0.000 0.249 264 K C 0.230 176.884 176.600 0.090 0.000 0.942 264 K CA -0.961 55.376 56.287 0.084 0.000 0.806 264 K CB 1.446 33.996 32.500 0.083 0.000 1.227 264 K HN 0.136 nan 8.250 nan 0.000 0.430 265 M N 2.368 122.006 119.600 0.063 0.000 2.156 265 M HA 0.207 4.689 4.480 0.003 0.000 0.345 265 M C -0.195 176.134 176.300 0.048 0.000 1.398 265 M CA -0.283 55.053 55.300 0.058 0.000 1.148 265 M CB 0.840 33.462 32.600 0.036 0.000 1.663 265 M HN 0.617 nan 8.290 nan 0.000 0.464 266 A N 6.647 129.502 122.820 0.058 0.000 2.260 266 A HA 0.816 5.138 4.320 0.003 0.000 0.308 266 A C -0.363 177.181 177.584 -0.066 0.000 1.254 266 A CA -0.653 51.402 52.037 0.030 0.000 0.874 266 A CB 0.249 19.313 19.000 0.108 0.000 1.153 266 A HN 0.954 nan 8.150 nan 0.000 0.527 267 I N -1.252 119.300 120.570 -0.029 0.000 3.191 267 I HA 0.645 4.816 4.170 0.003 0.000 0.313 267 I C 0.153 176.286 176.117 0.028 0.000 1.193 267 I CA -0.742 60.538 61.300 -0.032 0.000 0.968 267 I CB 2.055 40.027 38.000 -0.047 0.000 1.262 267 I HN 0.317 nan 8.210 nan 0.000 0.456 268 T N 1.093 115.696 114.554 0.081 0.000 2.969 268 T HA 0.398 4.750 4.350 0.003 0.000 0.250 268 T C -0.367 174.531 174.700 0.330 0.000 1.021 268 T CA 0.295 62.494 62.100 0.165 0.000 1.003 268 T CB -0.009 68.931 68.868 0.121 0.000 1.040 268 T HN 0.593 nan 8.240 nan 0.000 0.492 269 F N -0.094 119.934 119.950 0.129 0.000 2.741 269 F HA 0.730 5.259 4.527 0.003 0.000 0.313 269 F C -2.440 173.431 175.800 0.117 0.000 1.153 269 F CA -1.788 56.301 58.000 0.147 0.000 0.931 269 F CB 0.917 40.089 39.000 0.286 0.000 1.335 269 F HN -0.233 nan 8.300 nan 0.000 0.460 270 L N 3.036 124.323 121.223 0.107 0.000 2.362 270 L HA 0.746 5.088 4.340 0.003 0.000 0.271 270 L C -0.867 176.138 176.870 0.224 0.000 1.002 270 L CA -0.804 54.064 54.840 0.047 0.000 0.818 270 L CB 2.091 44.258 42.059 0.179 0.000 1.298 270 L HN 0.901 nan 8.230 nan 0.000 0.420 271 M N 2.407 122.100 119.600 0.155 0.000 2.274 271 M HA 0.639 5.120 4.480 0.003 0.000 0.272 271 M C -0.998 175.349 176.300 0.078 0.000 1.053 271 M CA -0.086 55.359 55.300 0.241 0.000 0.978 271 M CB 1.949 34.704 32.600 0.258 0.000 1.836 271 M HN 0.757 nan 8.290 nan 0.000 0.484 272 G N 1.618 110.422 108.800 0.005 0.000 2.485 272 G HA2 0.401 4.363 3.960 0.003 0.000 0.182 272 G HA3 0.401 4.363 3.960 0.003 0.000 0.182 272 G C -0.949 173.759 174.900 -0.319 0.000 1.172 272 G CA 0.147 45.135 45.100 -0.186 0.000 0.996 272 G HN 0.779 nan 8.290 nan 0.000 0.496 273 T N -1.540 112.779 114.554 -0.392 0.000 2.923 273 T HA 0.491 4.842 4.350 0.003 0.000 0.281 273 T C 1.240 175.593 174.700 -0.579 0.000 0.995 273 T CA 0.317 62.215 62.100 -0.337 0.000 0.985 273 T CB 2.001 70.765 68.868 -0.174 0.000 1.114 273 T HN 0.616 nan 8.240 nan 0.000 0.548 274 K N -0.213 120.028 120.400 -0.265 0.000 2.211 274 K HA -0.129 4.192 4.320 0.003 0.000 0.204 274 K C 2.448 178.978 176.600 -0.118 0.000 1.047 274 K CA 0.875 57.094 56.287 -0.114 0.000 0.935 274 K CB -0.148 32.381 32.500 0.048 0.000 0.728 274 K HN 0.616 nan 8.250 nan 0.000 0.452 275 R N 0.685 121.107 120.500 -0.130 0.000 2.103 275 R HA -0.188 4.154 4.340 0.003 0.000 0.242 275 R C 2.314 178.574 176.300 -0.066 0.000 1.142 275 R CA 1.570 57.626 56.100 -0.073 0.000 0.960 275 R CB -0.296 29.955 30.300 -0.082 0.000 0.858 275 R HN 0.223 nan 8.270 nan 0.000 0.439 276 L N 0.196 121.297 121.223 -0.204 0.000 2.056 276 L HA -0.161 4.180 4.340 0.003 0.000 0.207 276 L C 1.786 178.666 176.870 0.017 0.000 1.078 276 L CA 1.677 56.434 54.840 -0.139 0.000 0.749 276 L CB -0.619 41.271 42.059 -0.281 0.000 0.901 276 L HN 0.147 nan 8.230 nan 0.000 0.433 277 Y N -0.129 120.196 120.300 0.042 0.000 2.242 277 Y HA -0.168 4.384 4.550 0.002 0.000 0.291 277 Y C 2.467 178.372 175.900 0.010 0.000 1.137 277 Y CA 0.945 59.055 58.100 0.016 0.000 1.181 277 Y CB -1.272 37.188 38.460 0.001 0.000 0.989 277 Y HN 0.266 nan 8.280 nan 0.000 0.527 278 D N -0.550 119.940 120.400 0.150 0.000 2.117 278 D HA -0.175 4.466 4.640 0.003 0.000 0.198 278 D C 2.086 178.427 176.300 0.067 0.000 0.982 278 D CA 1.016 55.069 54.000 0.088 0.000 0.828 278 D CB -0.834 40.011 40.800 0.075 0.000 0.967 278 D HN 0.280 nan 8.370 nan 0.000 0.464 279 F N 1.910 121.838 119.950 -0.036 0.000 2.069 279 F HA -0.220 4.308 4.527 0.003 0.000 0.298 279 F C 2.177 177.920 175.800 -0.096 0.000 1.113 279 F CA 1.898 59.860 58.000 -0.063 0.000 1.214 279 F CB -0.344 38.610 39.000 -0.076 0.000 0.978 279 F HN -0.048 nan 8.300 nan 0.000 0.474 280 A N 0.702 123.454 122.820 -0.113 0.000 2.015 280 A HA 0.233 4.555 4.320 0.003 0.000 0.219 280 A C 1.555 178.947 177.584 -0.320 0.000 1.163 280 A CA 0.672 52.562 52.037 -0.244 0.000 0.646 280 A CB -1.612 17.375 19.000 -0.022 0.000 0.806 280 A HN 0.491 nan 8.150 nan 0.000 0.448 281 A N 0.599 123.288 122.820 -0.218 0.000 2.520 281 A HA 0.357 4.679 4.320 0.003 0.000 0.245 281 A C 0.530 177.925 177.584 -0.316 0.000 1.072 281 A CA 0.010 51.921 52.037 -0.210 0.000 0.761 281 A CB -0.399 18.546 19.000 -0.091 0.000 1.004 281 A HN 0.597 nan 8.150 nan 0.000 0.499 282 N N 0.894 119.349 118.700 -0.409 0.000 2.705 282 N HA -0.183 4.559 4.740 0.003 0.000 0.255 282 N C -0.606 174.609 175.510 -0.492 0.000 1.008 282 N CA 1.010 53.801 53.050 -0.432 0.000 0.742 282 N CB -0.782 37.671 38.487 -0.056 0.000 0.906 282 N HN 0.737 nan 8.380 nan 0.000 0.541 283 N N 0.208 118.397 118.700 -0.852 0.000 2.491 283 N HA 0.309 5.051 4.740 0.003 0.000 0.274 283 N C -1.981 173.332 175.510 -0.329 0.000 1.023 283 N CA -1.938 50.808 53.050 -0.507 0.000 0.902 283 N CB 1.631 39.735 38.487 -0.639 0.000 1.267 283 N HN -0.168 nan 8.380 nan 0.000 0.503 284 P HA -0.045 nan 4.420 nan 0.000 0.221 284 P C 0.588 177.933 177.300 0.075 0.000 1.145 284 P CA 1.027 64.261 63.100 0.223 0.000 0.795 284 P CB 0.522 32.316 31.700 0.158 0.000 0.775 285 K N -1.178 119.189 120.400 -0.056 0.000 2.459 285 K HA 0.099 4.421 4.320 0.003 0.000 0.193 285 K C 0.084 176.627 176.600 -0.095 0.000 1.030 285 K CA 0.287 56.530 56.287 -0.073 0.000 1.026 285 K CB -0.054 32.344 32.500 -0.170 0.000 0.809 285 K HN 0.001 nan 8.250 nan 0.000 0.504 286 V N 0.518 120.354 119.914 -0.129 0.000 2.656 286 V HA 0.391 4.513 4.120 0.003 0.000 0.307 286 V C -0.873 175.206 176.094 -0.024 0.000 1.051 286 V CA -1.019 61.221 62.300 -0.100 0.000 0.893 286 V CB 1.988 33.697 31.823 -0.190 0.000 0.999 286 V HN 0.024 nan 8.190 nan 0.000 0.426 287 E N 3.550 123.762 120.200 0.019 0.000 2.278 287 E HA 0.550 4.901 4.350 0.003 0.000 0.272 287 E C -1.695 174.927 176.600 0.036 0.000 0.890 287 E CA -0.652 55.782 56.400 0.058 0.000 0.770 287 E CB 1.888 31.637 29.700 0.082 0.000 1.212 287 E HN 0.620 nan 8.360 nan 0.000 0.415 288 L N 4.213 125.454 121.223 0.029 0.000 2.305 288 L HA 0.482 4.824 4.340 0.003 0.000 0.281 288 L C 0.080 176.966 176.870 0.027 0.000 1.085 288 L CA -0.129 54.725 54.840 0.024 0.000 0.813 288 L CB 0.833 42.894 42.059 0.003 0.000 1.157 288 L HN 0.382 nan 8.230 nan 0.000 0.436 289 K N 3.946 124.374 120.400 0.047 0.000 2.482 289 K HA 0.546 4.868 4.320 0.003 0.000 0.257 289 K C -2.621 174.025 176.600 0.078 0.000 0.969 289 K CA -1.823 54.490 56.287 0.044 0.000 0.842 289 K CB 2.555 35.082 32.500 0.045 0.000 1.359 289 K HN 0.207 nan 8.250 nan 0.000 0.441 290 P HA -0.006 nan 4.420 nan 0.000 0.272 290 P C 0.710 178.051 177.300 0.068 0.000 1.240 290 P CA -0.285 62.852 63.100 0.061 0.000 0.791 290 P CB 0.745 32.481 31.700 0.060 0.000 0.978 291 V N 0.947 120.840 119.914 -0.034 0.000 2.667 291 V HA -0.149 3.973 4.120 0.003 0.000 0.252 291 V C 1.515 177.602 176.094 -0.011 0.000 1.065 291 V CA 2.293 64.497 62.300 -0.160 0.000 1.083 291 V CB -1.221 30.233 31.823 -0.614 0.000 0.692 291 V HN 0.591 nan 8.190 nan 0.000 0.468 292 D N -1.882 118.568 120.400 0.083 0.000 2.363 292 D HA -0.153 4.489 4.640 0.003 0.000 0.226 292 D C 1.584 178.035 176.300 0.251 0.000 1.020 292 D CA 0.617 54.733 54.000 0.193 0.000 0.892 292 D CB -0.180 40.730 40.800 0.184 0.000 0.900 292 D HN 0.604 nan 8.370 nan 0.000 0.531 293 Y N 0.784 121.129 120.300 0.075 0.000 2.333 293 Y HA 0.145 4.696 4.550 0.003 0.000 0.287 293 Y C 2.119 178.077 175.900 0.097 0.000 1.149 293 Y CA 0.365 58.504 58.100 0.065 0.000 1.193 293 Y CB -0.120 38.364 38.460 0.040 0.000 1.175 293 Y HN -0.257 nan 8.280 nan 0.000 0.518 294 I N 1.281 121.905 120.570 0.090 0.000 2.163 294 I HA -0.316 3.855 4.170 0.003 0.000 0.243 294 I C 0.988 177.092 176.117 -0.021 0.000 1.085 294 I CA 1.769 63.063 61.300 -0.010 0.000 1.347 294 I CB -1.299 36.713 38.000 0.020 0.000 1.044 294 I HN 0.367 nan 8.210 nan 0.000 0.408 295 N N -0.801 117.847 118.700 -0.087 0.000 2.336 295 N HA -0.035 4.707 4.740 0.003 0.000 0.189 295 N C 0.472 175.773 175.510 -0.348 0.000 1.113 295 N CA 0.104 52.987 53.050 -0.278 0.000 0.858 295 N CB -0.550 37.898 38.487 -0.065 0.000 0.970 295 N HN 0.382 nan 8.380 nan 0.000 0.471 296 H N 0.895 119.778 119.070 -0.311 0.000 2.975 296 H HA 0.070 4.628 4.556 0.003 0.000 0.303 296 H C -1.468 173.589 175.328 -0.451 0.000 1.023 296 H CA -1.381 54.444 56.048 -0.372 0.000 1.473 296 H CB 1.158 30.798 29.762 -0.204 0.000 1.498 296 H HN 0.016 nan 8.280 nan 0.000 0.549 297 P HA -0.181 nan 4.420 nan 0.000 0.217 297 P C 1.160 178.380 177.300 -0.134 0.000 1.148 297 P CA 1.452 64.341 63.100 -0.351 0.000 0.828 297 P CB 0.301 31.753 31.700 -0.413 0.000 0.783 298 S N -1.221 114.545 115.700 0.110 0.000 2.423 298 S HA -0.073 4.399 4.470 0.003 0.000 0.231 298 S C 1.880 176.415 174.600 -0.109 0.000 1.014 298 S CA 0.917 59.127 58.200 0.017 0.000 0.965 298 S CB -0.880 62.333 63.200 0.022 0.000 0.785 298 S HN 0.003 nan 8.310 nan 0.000 0.495 299 V N 1.053 120.868 119.914 -0.165 0.000 2.331 299 V HA -0.057 4.065 4.120 0.003 0.000 0.242 299 V C 2.290 178.182 176.094 -0.336 0.000 1.034 299 V CA 1.017 63.139 62.300 -0.296 0.000 1.027 299 V CB -0.715 30.814 31.823 -0.491 0.000 0.667 299 V HN 0.318 nan 8.190 nan 0.000 0.457 300 V N 0.995 120.705 119.914 -0.340 0.000 2.380 300 V HA -0.327 3.794 4.120 0.003 0.000 0.251 300 V C 2.742 178.706 176.094 -0.216 0.000 1.063 300 V CA 2.149 64.245 62.300 -0.340 0.000 1.055 300 V CB -1.339 30.273 31.823 -0.352 0.000 0.657 300 V HN 0.564 nan 8.190 nan 0.000 0.455 301 A N -0.911 121.809 122.820 -0.167 0.000 2.076 301 A HA -0.223 4.099 4.320 0.003 0.000 0.220 301 A C 2.128 179.653 177.584 -0.097 0.000 1.160 301 A CA 1.455 53.428 52.037 -0.107 0.000 0.653 301 A CB -0.332 18.616 19.000 -0.087 0.000 0.801 301 A HN 0.588 nan 8.150 nan 0.000 0.455 302 Q N -0.818 118.905 119.800 -0.129 0.000 2.432 302 Q HA 0.031 4.372 4.340 0.003 0.000 0.205 302 Q C 0.457 176.398 176.000 -0.098 0.000 0.945 302 Q CA 0.163 55.906 55.803 -0.100 0.000 0.924 302 Q CB -0.488 28.192 28.738 -0.098 0.000 1.016 302 Q HN 0.669 nan 8.270 nan 0.000 0.503 303 C N 1.556 120.772 119.300 -0.140 0.000 2.644 303 C HA 0.228 4.690 4.460 0.003 0.000 0.417 303 C C 1.235 176.201 174.990 -0.039 0.000 1.304 303 C CA -0.639 58.314 59.018 -0.109 0.000 2.035 303 C CB 0.334 27.977 27.740 -0.162 0.000 2.673 303 C HN 0.234 nan 8.230 nan 0.000 0.602 304 S N 1.854 117.548 115.700 -0.009 0.000 2.489 304 S HA 0.247 4.719 4.470 0.003 0.000 0.277 304 S C 0.168 174.782 174.600 0.023 0.000 1.230 304 S CA -0.254 57.952 58.200 0.009 0.000 1.053 304 S CB -0.167 63.043 63.200 0.017 0.000 0.955 304 S HN 0.796 nan 8.310 nan 0.000 0.488 305 K N 1.945 122.359 120.400 0.023 0.000 3.257 305 K HA -0.206 4.115 4.320 0.003 0.000 0.270 305 K C -0.317 176.306 176.600 0.039 0.000 0.984 305 K CA 0.344 56.650 56.287 0.031 0.000 0.739 305 K CB -1.439 31.081 32.500 0.033 0.000 1.351 305 K HN 0.659 nan 8.250 nan 0.000 0.463 306 M N 1.144 120.770 119.600 0.042 0.000 2.246 306 M HA 0.081 4.563 4.480 0.003 0.000 0.350 306 M C -0.632 175.708 176.300 0.067 0.000 1.406 306 M CA 0.333 55.670 55.300 0.063 0.000 1.089 306 M CB 0.854 33.495 32.600 0.068 0.000 1.782 306 M HN 0.071 nan 8.290 nan 0.000 0.457 307 V N 5.880 125.831 119.914 0.062 0.000 2.443 307 V HA 0.415 4.537 4.120 0.003 0.000 0.293 307 V C -0.947 175.173 176.094 0.044 0.000 1.021 307 V CA -0.857 61.470 62.300 0.045 0.000 0.848 307 V CB 1.279 33.108 31.823 0.010 0.000 0.998 307 V HN 0.953 nan 8.190 nan 0.000 0.424 308 C N 6.449 125.789 119.300 0.065 0.000 2.281 308 C HA 0.638 5.100 4.460 0.003 0.000 0.325 308 C C 0.009 175.021 174.990 0.037 0.000 1.282 308 C CA -0.789 58.256 59.018 0.044 0.000 1.640 308 C CB 0.144 27.977 27.740 0.155 0.000 2.288 308 C HN 0.635 nan 8.230 nan 0.000 0.507 309 I N 4.680 125.248 120.570 -0.004 0.000 2.382 309 I HA 0.428 4.599 4.170 0.003 0.000 0.286 309 I C -0.552 175.585 176.117 0.033 0.000 1.002 309 I CA 0.122 61.434 61.300 0.020 0.000 1.135 309 I CB 1.002 39.004 38.000 0.003 0.000 1.288 309 I HN 0.717 nan 8.210 nan 0.000 0.448 310 N N 3.721 122.465 118.700 0.073 0.000 2.357 310 N HA 0.688 5.430 4.740 0.003 0.000 0.284 310 N C -0.897 174.678 175.510 0.108 0.000 1.236 310 N CA -0.511 52.600 53.050 0.101 0.000 0.774 310 N CB 3.010 41.580 38.487 0.138 0.000 1.534 310 N HN 0.631 nan 8.380 nan 0.000 0.478 311 A N 0.111 123.004 122.820 0.121 0.000 2.294 311 A HA 0.775 5.097 4.320 0.003 0.000 0.330 311 A C 0.249 177.904 177.584 0.117 0.000 1.133 311 A CA -0.466 51.638 52.037 0.111 0.000 0.836 311 A CB 0.404 19.470 19.000 0.110 0.000 1.190 311 A HN 0.869 nan 8.150 nan 0.000 0.492 312 C N -0.566 118.788 119.300 0.091 0.000 3.235 312 C HA 0.792 5.253 4.460 0.003 0.000 0.351 312 C C 1.001 176.012 174.990 0.035 0.000 1.520 312 C CA -0.631 58.433 59.018 0.076 0.000 1.474 312 C CB -0.016 27.771 27.740 0.078 0.000 2.019 312 C HN 0.774 nan 8.230 nan 0.000 0.446 313 L N 0.486 121.712 121.223 0.005 0.000 2.467 313 L HA 0.293 4.634 4.340 0.003 0.000 0.213 313 L C 0.672 177.518 176.870 -0.041 0.000 1.053 313 L CA 0.597 55.406 54.840 -0.051 0.000 0.847 313 L CB -0.186 41.804 42.059 -0.114 0.000 1.075 313 L HN 0.942 nan 8.230 nan 0.000 0.479 314 Q N -0.957 118.834 119.800 -0.015 0.000 2.578 314 Q HA 0.595 4.937 4.340 0.003 0.000 0.284 314 Q C -1.611 174.400 176.000 0.019 0.000 0.960 314 Q CA -0.782 55.015 55.803 -0.010 0.000 0.809 314 Q CB 2.700 31.418 28.738 -0.034 0.000 1.462 314 Q HN -0.192 nan 8.270 nan 0.000 0.392 315 V N 1.971 121.903 119.914 0.029 0.000 2.623 315 V HA 0.348 4.469 4.120 0.003 0.000 0.304 315 V C -0.837 175.292 176.094 0.059 0.000 1.054 315 V CA -0.606 61.729 62.300 0.059 0.000 0.882 315 V CB 1.689 33.562 31.823 0.083 0.000 1.002 315 V HN 0.973 nan 8.190 nan 0.000 0.424 316 D N 2.975 123.411 120.400 0.059 0.000 2.451 316 D HA 0.255 4.897 4.640 0.003 0.000 0.259 316 D C 1.016 177.433 176.300 0.195 0.000 1.201 316 D CA -0.623 53.394 54.000 0.028 0.000 1.028 316 D CB 0.664 41.451 40.800 -0.022 0.000 1.095 316 D HN 0.361 nan 8.370 nan 0.000 0.539 317 F N -1.125 118.818 119.950 -0.011 0.000 2.333 317 F HA -0.106 4.423 4.527 0.004 0.000 0.300 317 F C 2.179 178.070 175.800 0.151 0.000 1.083 317 F CA 0.470 58.525 58.000 0.091 0.000 1.395 317 F CB -0.013 39.028 39.000 0.069 0.000 1.056 317 F HN 0.068 nan 8.300 nan 0.000 0.529 318 M N -0.485 119.288 119.600 0.288 0.000 2.561 318 M HA 0.151 4.633 4.480 0.003 0.000 0.238 318 M C 1.450 177.836 176.300 0.144 0.000 1.131 318 M CA 0.806 56.233 55.300 0.211 0.000 1.046 318 M CB 0.042 32.743 32.600 0.169 0.000 1.532 318 M HN 0.240 nan 8.290 nan 0.000 0.497 319 G N 1.253 110.139 108.800 0.143 0.000 2.136 319 G HA2 -0.221 3.740 3.960 0.003 0.000 0.242 319 G HA3 -0.221 3.740 3.960 0.003 0.000 0.242 319 G C -0.179 174.776 174.900 0.092 0.000 0.989 319 G CA -0.256 44.908 45.100 0.106 0.000 0.682 319 G HN 0.518 nan 8.290 nan 0.000 0.522 320 Q N -0.431 119.426 119.800 0.095 0.000 2.297 320 Q HA 0.516 4.857 4.340 0.003 0.000 0.267 320 Q C 0.286 176.333 176.000 0.078 0.000 1.006 320 Q CA 0.295 56.148 55.803 0.083 0.000 0.896 320 Q CB 1.084 29.869 28.738 0.079 0.000 1.186 320 Q HN 0.522 nan 8.270 nan 0.000 0.392 321 I N 2.732 123.350 120.570 0.080 0.000 2.362 321 I HA 0.228 4.400 4.170 0.003 0.000 0.289 321 I C -0.535 175.626 176.117 0.073 0.000 0.994 321 I CA -0.812 60.535 61.300 0.078 0.000 1.158 321 I CB 1.659 39.714 38.000 0.092 0.000 1.315 321 I HN 0.259 nan 8.210 nan 0.000 0.451 322 V N 5.660 125.606 119.914 0.053 0.000 2.350 322 V HA 0.253 4.374 4.120 0.003 0.000 0.276 322 V C 0.541 176.659 176.094 0.039 0.000 1.028 322 V CA 0.101 62.425 62.300 0.039 0.000 0.860 322 V CB 1.319 33.148 31.823 0.011 0.000 0.990 322 V HN 0.897 nan 8.190 nan 0.000 0.453 323 S N 1.804 117.541 115.700 0.060 0.000 2.604 323 S HA 0.081 4.552 4.470 0.003 0.000 0.235 323 S C 0.910 175.561 174.600 0.085 0.000 1.043 323 S CA 0.129 58.377 58.200 0.081 0.000 0.997 323 S CB 0.228 63.506 63.200 0.131 0.000 0.956 323 S HN 0.984 nan 8.310 nan 0.000 0.535 324 D N 0.989 121.422 120.400 0.054 0.000 2.538 324 D HA 0.101 4.742 4.640 0.003 0.000 0.241 324 D C 0.024 176.328 176.300 0.006 0.000 1.297 324 D CA -0.006 54.022 54.000 0.046 0.000 0.804 324 D CB 0.389 41.187 40.800 -0.003 0.000 1.122 324 D HN 0.283 nan 8.370 nan 0.000 0.519 325 S N -0.210 115.478 115.700 -0.020 0.000 2.556 325 S HA 0.691 5.163 4.470 0.003 0.000 0.271 325 S C -0.943 173.610 174.600 -0.078 0.000 1.135 325 S CA -0.862 57.310 58.200 -0.047 0.000 0.858 325 S CB 1.785 64.939 63.200 -0.077 0.000 1.114 325 S HN 0.125 nan 8.310 nan 0.000 0.468 326 I N 2.701 123.225 120.570 -0.076 0.000 2.437 326 I HA 0.576 4.748 4.170 0.003 0.000 0.279 326 I C 1.114 177.200 176.117 -0.051 0.000 1.028 326 I CA 0.020 61.265 61.300 -0.091 0.000 1.142 326 I CB 0.682 38.607 38.000 -0.125 0.000 1.266 326 I HN 1.237 nan 8.210 nan 0.000 0.461 327 G N 4.743 113.517 108.800 -0.043 0.000 2.634 327 G HA2 -0.397 3.565 3.960 0.003 0.000 0.309 327 G HA3 -0.397 3.565 3.960 0.003 0.000 0.309 327 G C 0.915 175.783 174.900 -0.052 0.000 1.265 327 G CA 0.754 45.835 45.100 -0.031 0.000 0.998 327 G HN 0.669 nan 8.290 nan 0.000 0.551 328 T N -0.919 113.609 114.554 -0.043 0.000 3.160 328 T HA 0.274 4.626 4.350 0.003 0.000 0.257 328 T C 0.941 175.613 174.700 -0.047 0.000 1.147 328 T CA 1.558 63.626 62.100 -0.054 0.000 1.064 328 T CB 0.007 68.853 68.868 -0.036 0.000 0.949 328 T HN 0.558 nan 8.240 nan 0.000 0.526 329 K N 2.188 122.566 120.400 -0.036 0.000 2.276 329 K HA 0.292 4.613 4.320 0.003 0.000 0.285 329 K C -0.172 176.396 176.600 -0.053 0.000 1.062 329 K CA -0.480 55.789 56.287 -0.030 0.000 0.918 329 K CB 1.100 33.604 32.500 0.006 0.000 1.055 329 K HN 0.159 nan 8.250 nan 0.000 0.477 330 Q N 2.627 122.355 119.800 -0.120 0.000 2.304 330 Q HA 0.034 4.376 4.340 0.003 0.000 0.260 330 Q C -0.423 175.503 176.000 -0.123 0.000 0.965 330 Q CA 0.439 56.095 55.803 -0.244 0.000 0.898 330 Q CB 0.533 28.956 28.738 -0.526 0.000 1.196 330 Q HN 0.625 nan 8.270 nan 0.000 0.402 331 F N 2.061 121.842 119.950 -0.282 0.000 2.537 331 F HA 0.226 4.754 4.527 0.001 0.000 0.277 331 F C 0.950 176.618 175.800 -0.219 0.000 1.013 331 F CA 1.151 59.039 58.000 -0.187 0.000 1.332 331 F CB 0.359 39.283 39.000 -0.127 0.000 1.108 331 F HN 0.699 nan 8.300 nan 0.000 0.679 332 S N -0.950 114.568 115.700 -0.303 0.000 3.865 332 S HA 0.788 5.259 4.470 0.003 0.000 0.182 332 S C 0.239 174.261 174.600 -0.963 0.000 1.141 332 S CA 0.011 57.810 58.200 -0.668 0.000 1.257 332 S CB 0.936 63.868 63.200 -0.445 0.000 1.779 332 S HN 0.538 nan 8.310 nan 0.000 0.816 333 G N -0.260 107.905 108.800 -1.058 0.000 2.451 333 G HA2 0.484 4.445 3.960 0.003 0.000 0.292 333 G HA3 0.484 4.445 3.960 0.003 0.000 0.292 333 G C 0.151 175.085 174.900 0.056 0.000 1.427 333 G CA 0.037 44.933 45.100 -0.339 0.000 0.792 333 G HN 1.055 nan 8.290 nan 0.000 0.498 334 V N 0.676 120.758 119.914 0.279 0.000 2.490 334 V HA 0.275 4.396 4.120 0.003 0.000 0.250 334 V C 2.253 178.650 176.094 0.505 0.000 1.061 334 V CA 3.177 65.695 62.300 0.363 0.000 1.064 334 V CB -0.942 31.103 31.823 0.370 0.000 0.670 334 V HN 2.677 nan 8.190 nan 0.000 0.461 335 G N 0.029 109.196 108.800 0.611 0.000 2.651 335 G HA2 -0.325 3.637 3.960 0.003 0.000 0.315 335 G HA3 -0.325 3.637 3.960 0.003 0.000 0.315 335 G C 0.884 176.122 174.900 0.564 0.000 1.258 335 G CA 0.189 45.600 45.100 0.519 0.000 1.002 335 G HN 1.522 nan 8.290 nan 0.000 0.551 336 G N -0.268 108.886 108.800 0.589 0.000 3.502 336 G HA2 0.409 4.370 3.960 0.003 0.000 0.267 336 G HA3 0.409 4.370 3.960 0.003 0.000 0.267 336 G C 1.134 176.346 174.900 0.519 0.000 1.090 336 G CA 1.333 46.801 45.100 0.614 0.000 0.795 336 G HN 0.879 nan 8.290 nan 0.000 0.535 337 Q N -0.019 120.040 119.800 0.433 0.000 2.030 337 Q HA -0.126 4.215 4.340 0.003 0.000 0.204 337 Q C 2.249 178.418 176.000 0.282 0.000 0.986 337 Q CA 1.953 57.962 55.803 0.344 0.000 0.843 337 Q CB -0.085 28.835 28.738 0.302 0.000 0.904 337 Q HN 0.256 nan 8.270 nan 0.000 0.420 338 V N 1.499 121.558 119.914 0.242 0.000 2.548 338 V HA -0.198 3.924 4.120 0.003 0.000 0.249 338 V C 1.668 177.713 176.094 -0.081 0.000 1.055 338 V CA 1.718 64.070 62.300 0.087 0.000 1.065 338 V CB -0.612 31.276 31.823 0.109 0.000 0.681 338 V HN 0.401 nan 8.190 nan 0.000 0.462 339 D N 0.363 120.715 120.400 -0.081 0.000 2.106 339 D HA -0.194 4.447 4.640 0.003 0.000 0.191 339 D C 1.960 178.108 176.300 -0.252 0.000 0.997 339 D CA 1.684 55.538 54.000 -0.243 0.000 0.834 339 D CB -0.357 40.357 40.800 -0.142 0.000 0.956 339 D HN 0.465 nan 8.370 nan 0.000 0.448 340 F N 0.406 120.362 119.950 0.010 0.000 2.293 340 F HA -0.072 4.456 4.527 0.002 0.000 0.297 340 F C 2.455 178.266 175.800 0.019 0.000 1.089 340 F CA 0.251 58.269 58.000 0.030 0.000 1.377 340 F CB -0.390 38.661 39.000 0.085 0.000 1.051 340 F HN -0.187 nan 8.300 nan 0.000 0.511 341 V N 0.319 120.343 119.914 0.182 0.000 2.255 341 V HA -0.327 3.795 4.120 0.003 0.000 0.247 341 V C 2.391 178.507 176.094 0.037 0.000 1.051 341 V CA 2.030 64.399 62.300 0.115 0.000 1.018 341 V CB -0.562 31.326 31.823 0.108 0.000 0.641 341 V HN 0.233 nan 8.190 nan 0.000 0.445 342 R N 0.033 120.509 120.500 -0.040 0.000 2.073 342 R HA -0.094 4.247 4.340 0.003 0.000 0.234 342 R C 2.503 178.745 176.300 -0.096 0.000 1.134 342 R CA 1.481 57.527 56.100 -0.090 0.000 0.952 342 R CB -0.974 29.219 30.300 -0.178 0.000 0.850 342 R HN 0.593 nan 8.270 nan 0.000 0.433 343 G N 0.833 109.551 108.800 -0.137 0.000 2.446 343 G HA2 -0.314 3.648 3.960 0.003 0.000 0.217 343 G HA3 -0.314 3.648 3.960 0.003 0.000 0.217 343 G C 1.567 176.438 174.900 -0.048 0.000 1.168 343 G CA 0.928 45.946 45.100 -0.136 0.000 0.771 343 G HN 0.431 nan 8.290 nan 0.000 0.551 344 A N 0.662 123.495 122.820 0.021 0.000 1.902 344 A HA -0.041 4.280 4.320 0.003 0.000 0.217 344 A C 2.684 180.288 177.584 0.034 0.000 1.181 344 A CA 2.478 54.547 52.037 0.053 0.000 0.623 344 A CB -0.871 18.193 19.000 0.107 0.000 0.818 344 A HN 0.584 nan 8.150 nan 0.000 0.443 345 S N -0.611 115.102 115.700 0.022 0.000 2.382 345 S HA -0.149 4.322 4.470 0.003 0.000 0.228 345 S C 1.863 176.459 174.600 -0.006 0.000 1.027 345 S CA 1.786 59.992 58.200 0.011 0.000 0.991 345 S CB -0.443 62.759 63.200 0.002 0.000 0.823 345 S HN 0.514 nan 8.310 nan 0.000 0.469 346 M N 2.425 122.011 119.600 -0.024 0.000 2.618 346 M HA 0.127 4.608 4.480 0.003 0.000 0.240 346 M C 0.712 176.994 176.300 -0.029 0.000 1.123 346 M CA 0.015 55.295 55.300 -0.033 0.000 1.060 346 M CB -0.148 32.419 32.600 -0.054 0.000 1.535 346 M HN 0.417 nan 8.290 nan 0.000 0.507 347 S N 0.663 116.352 115.700 -0.019 0.000 2.626 347 S HA -0.009 4.463 4.470 0.003 0.000 0.303 347 S C 1.001 175.592 174.600 -0.015 0.000 1.256 347 S CA -0.208 57.981 58.200 -0.018 0.000 1.069 347 S CB 0.190 63.390 63.200 0.000 0.000 0.807 347 S HN 0.395 nan 8.310 nan 0.000 0.500 348 I N 1.901 122.458 120.570 -0.023 0.000 2.361 348 I HA -0.176 3.996 4.170 0.003 0.000 0.251 348 I C 1.975 178.087 176.117 -0.008 0.000 1.133 348 I CA 1.602 62.892 61.300 -0.018 0.000 1.413 348 I CB -0.487 37.499 38.000 -0.023 0.000 1.073 348 I HN 0.790 nan 8.210 nan 0.000 0.424 349 D N 0.525 120.922 120.400 -0.005 0.000 2.355 349 D HA -0.012 4.629 4.640 0.003 0.000 0.218 349 D C 1.626 177.931 176.300 0.009 0.000 1.004 349 D CA 0.855 54.857 54.000 0.002 0.000 0.880 349 D CB -0.309 40.494 40.800 0.005 0.000 0.911 349 D HN 0.335 nan 8.370 nan 0.000 0.528 350 G N 0.585 109.391 108.800 0.009 0.000 2.155 350 G HA2 -0.371 3.590 3.960 0.003 0.000 0.257 350 G HA3 -0.371 3.590 3.960 0.003 0.000 0.257 350 G C 0.921 175.839 174.900 0.029 0.000 0.983 350 G CA 0.604 45.714 45.100 0.016 0.000 0.676 350 G HN 0.487 nan 8.290 nan 0.000 0.528 351 K N 0.094 120.512 120.400 0.030 0.000 2.355 351 K HA 0.285 4.606 4.320 0.003 0.000 0.198 351 K C 1.635 178.267 176.600 0.053 0.000 1.039 351 K CA 0.193 56.504 56.287 0.041 0.000 1.075 351 K CB 0.740 33.259 32.500 0.032 0.000 0.870 351 K HN 0.380 nan 8.250 nan 0.000 0.540 352 G N 1.911 110.742 108.800 0.051 0.000 2.491 352 G HA2 0.040 4.002 3.960 0.003 0.000 0.238 352 G HA3 0.040 4.002 3.960 0.003 0.000 0.238 352 G C -0.587 174.376 174.900 0.104 0.000 1.277 352 G CA 0.019 45.158 45.100 0.065 0.000 0.851 352 G HN 0.053 nan 8.290 nan 0.000 0.573 353 K N 0.363 120.834 120.400 0.118 0.000 2.468 353 K HA 0.589 4.911 4.320 0.003 0.000 0.252 353 K C -0.759 175.944 176.600 0.172 0.000 0.932 353 K CA -0.691 55.707 56.287 0.185 0.000 0.794 353 K CB 2.599 35.163 32.500 0.106 0.000 1.241 353 K HN 0.597 nan 8.250 nan 0.000 0.428 354 A N 3.903 126.866 122.820 0.237 0.000 2.318 354 A HA 0.639 4.960 4.320 0.003 0.000 0.317 354 A C -0.648 177.080 177.584 0.239 0.000 1.159 354 A CA -0.701 51.455 52.037 0.198 0.000 0.799 354 A CB 0.255 19.358 19.000 0.170 0.000 1.194 354 A HN 0.695 nan 8.150 nan 0.000 0.479 355 I N 3.775 124.441 120.570 0.160 0.000 2.362 355 I HA 0.339 4.511 4.170 0.003 0.000 0.289 355 I C -0.726 175.469 176.117 0.130 0.000 0.994 355 I CA -0.486 60.904 61.300 0.149 0.000 1.158 355 I CB 1.491 39.526 38.000 0.057 0.000 1.315 355 I HN 0.415 nan 8.210 nan 0.000 0.451 356 I N 5.679 126.334 120.570 0.142 0.000 2.362 356 I HA 0.585 4.757 4.170 0.003 0.000 0.289 356 I C 0.235 176.416 176.117 0.107 0.000 0.994 356 I CA -0.269 61.103 61.300 0.121 0.000 1.158 356 I CB 1.399 39.473 38.000 0.122 0.000 1.315 356 I HN 0.588 nan 8.210 nan 0.000 0.451 357 A N 8.373 131.248 122.820 0.092 0.000 2.380 357 A HA 1.034 5.356 4.320 0.003 0.000 0.315 357 A C -0.513 177.114 177.584 0.072 0.000 1.101 357 A CA -0.582 51.503 52.037 0.080 0.000 0.771 357 A CB 2.279 21.322 19.000 0.071 0.000 1.287 357 A HN 0.782 nan 8.150 nan 0.000 0.436 358 M N -0.235 119.403 119.600 0.064 0.000 2.562 358 M HA 0.554 5.036 4.480 0.003 0.000 0.281 358 M C -3.171 173.159 176.300 0.051 0.000 1.195 358 M CA -1.746 53.586 55.300 0.053 0.000 0.888 358 M CB 1.558 34.185 32.600 0.046 0.000 1.731 358 M HN 0.226 nan 8.290 nan 0.000 0.493 359 P HA 0.104 nan 4.420 nan 0.000 0.267 359 P C 0.504 177.845 177.300 0.068 0.000 1.200 359 P CA 0.010 63.138 63.100 0.048 0.000 0.772 359 P CB 0.809 32.532 31.700 0.039 0.000 0.855 360 S N 1.545 117.318 115.700 0.122 0.000 2.447 360 S HA 0.024 4.495 4.470 0.003 0.000 0.233 360 S C 0.720 175.371 174.600 0.085 0.000 1.006 360 S CA 0.910 59.209 58.200 0.165 0.000 0.957 360 S CB -0.812 62.609 63.200 0.367 0.000 0.773 360 S HN 0.406 nan 8.310 nan 0.000 0.507 361 V N -2.989 116.973 119.914 0.080 0.000 3.130 361 V HA 0.976 5.098 4.120 0.003 0.000 0.310 361 V C -0.641 175.449 176.094 -0.007 0.000 1.158 361 V CA -0.862 61.432 62.300 -0.010 0.000 1.029 361 V CB 1.241 33.078 31.823 0.024 0.000 1.057 361 V HN 0.528 nan 8.190 nan 0.000 0.436 362 A N 1.521 124.318 122.820 -0.038 0.000 2.556 362 A HA 0.820 5.142 4.320 0.003 0.000 0.294 362 A C -0.840 176.739 177.584 -0.007 0.000 1.091 362 A CA -0.900 51.125 52.037 -0.020 0.000 0.704 362 A CB 2.064 21.039 19.000 -0.042 0.000 1.300 362 A HN 0.950 nan 8.150 nan 0.000 0.406 363 K N 1.040 121.442 120.400 0.004 0.000 2.253 363 K HA 0.544 4.866 4.320 0.003 0.000 0.277 363 K C 0.358 176.960 176.600 0.004 0.000 1.053 363 K CA -0.110 56.185 56.287 0.013 0.000 0.892 363 K CB 0.750 33.261 32.500 0.019 0.000 1.102 363 K HN 0.870 nan 8.250 nan 0.000 0.469 364 K N 1.923 122.325 120.400 0.004 0.000 2.120 364 K HA 0.166 4.488 4.320 0.003 0.000 0.245 364 K C 1.264 177.868 176.600 0.006 0.000 1.024 364 K CA 0.649 56.935 56.287 -0.001 0.000 0.906 364 K CB -0.155 32.344 32.500 -0.001 0.000 1.051 364 K HN 0.693 nan 8.250 nan 0.000 0.491 365 K N 0.976 121.378 120.400 0.005 0.000 2.127 365 K HA -0.192 4.129 4.320 0.003 0.000 0.208 365 K C 1.519 178.125 176.600 0.011 0.000 1.047 365 K CA 2.428 58.721 56.287 0.010 0.000 0.927 365 K CB -0.847 31.659 32.500 0.010 0.000 0.716 365 K HN 0.943 nan 8.250 nan 0.000 0.450 366 D N -2.114 118.292 120.400 0.010 0.000 2.363 366 D HA 0.140 4.781 4.640 0.003 0.000 0.226 366 D C 1.244 177.551 176.300 0.012 0.000 1.020 366 D CA 1.063 55.070 54.000 0.011 0.000 0.892 366 D CB -0.276 40.530 40.800 0.011 0.000 0.900 366 D HN 0.784 nan 8.370 nan 0.000 0.531 367 G N 0.222 109.031 108.800 0.014 0.000 2.195 367 G HA2 -0.284 3.677 3.960 0.003 0.000 0.246 367 G HA3 -0.284 3.677 3.960 0.003 0.000 0.246 367 G C 0.378 175.290 174.900 0.020 0.000 0.984 367 G CA 0.434 45.543 45.100 0.015 0.000 0.633 367 G HN 0.834 nan 8.290 nan 0.000 0.525 368 S N -0.297 115.417 115.700 0.024 0.000 2.592 368 S HA 0.746 5.218 4.470 0.003 0.000 0.271 368 S C 0.206 174.838 174.600 0.053 0.000 1.326 368 S CA -0.206 58.016 58.200 0.037 0.000 1.024 368 S CB 1.753 64.977 63.200 0.040 0.000 0.921 368 S HN 0.451 nan 8.310 nan 0.000 0.527 369 M N 2.506 122.160 119.600 0.090 0.000 2.188 369 M HA 0.539 5.020 4.480 0.003 0.000 0.357 369 M C -0.553 175.885 176.300 0.230 0.000 1.204 369 M CA -0.870 54.514 55.300 0.141 0.000 1.095 369 M CB 0.468 33.167 32.600 0.164 0.000 1.604 369 M HN 0.755 nan 8.290 nan 0.000 0.464 370 I N -0.134 120.466 120.570 0.050 0.000 2.689 370 I HA 0.646 4.818 4.170 0.003 0.000 0.299 370 I C -0.422 175.376 176.117 -0.531 0.000 1.059 370 I CA -0.831 60.379 61.300 -0.150 0.000 1.055 370 I CB 2.200 40.144 38.000 -0.093 0.000 1.243 370 I HN 0.520 nan 8.210 nan 0.000 0.425 371 S N 3.012 118.113 115.700 -0.999 0.000 2.528 371 S HA 0.293 4.764 4.470 0.003 0.000 0.277 371 S C 0.716 175.107 174.600 -0.347 0.000 1.297 371 S CA -0.403 57.293 58.200 -0.841 0.000 1.052 371 S CB 0.739 63.393 63.200 -0.911 0.000 0.917 371 S HN 0.774 nan 8.310 nan 0.000 0.492 372 K N 3.353 123.632 120.400 -0.202 0.000 2.426 372 K HA 0.238 4.560 4.320 0.003 0.000 0.193 372 K C -0.031 176.538 176.600 -0.052 0.000 1.028 372 K CA 0.262 56.488 56.287 -0.101 0.000 1.047 372 K CB 0.172 32.639 32.500 -0.056 0.000 0.821 372 K HN 0.517 nan 8.250 nan 0.000 0.513 373 I N 2.860 123.406 120.570 -0.041 0.000 2.337 373 I HA 0.097 4.268 4.170 0.003 0.000 0.291 373 I C 0.041 176.145 176.117 -0.022 0.000 1.046 373 I CA -0.443 60.877 61.300 0.033 0.000 1.324 373 I CB 0.580 38.649 38.000 0.114 0.000 1.409 373 I HN -0.205 nan 8.210 nan 0.000 0.494 374 V N 5.619 125.485 119.914 -0.080 0.000 2.876 374 V HA 0.526 4.648 4.120 0.003 0.000 0.312 374 V C -2.393 173.297 176.094 -0.673 0.000 1.085 374 V CA -1.772 60.376 62.300 -0.255 0.000 0.945 374 V CB 1.898 33.620 31.823 -0.167 0.000 1.017 374 V HN 0.309 nan 8.190 nan 0.000 0.428 375 P HA 0.073 nan 4.420 nan 0.000 0.216 375 P C -0.275 176.184 177.300 -1.401 0.000 1.153 375 P CA 1.401 63.351 63.100 -1.917 0.000 0.848 375 P CB 0.012 30.888 31.700 -1.372 0.000 0.787 376 F N -1.635 118.115 119.950 -0.333 0.000 2.588 376 F HA 0.352 4.882 4.527 0.004 0.000 0.310 376 F C 0.744 176.475 175.800 -0.115 0.000 1.082 376 F CA -1.876 56.022 58.000 -0.171 0.000 0.929 376 F CB 1.030 39.954 39.000 -0.127 0.000 1.254 376 F HN -0.270 nan 8.300 nan 0.000 0.455 377 I N -0.798 119.843 120.570 0.119 0.000 2.993 377 I HA 0.190 4.362 4.170 0.003 0.000 0.286 377 I C -0.158 175.997 176.117 0.063 0.000 1.215 377 I CA -0.382 60.952 61.300 0.057 0.000 1.393 377 I CB 0.334 38.360 38.000 0.044 0.000 1.371 377 I HN 0.412 nan 8.210 nan 0.000 0.602 378 D N 2.564 122.981 120.400 0.029 0.000 2.472 378 D HA -0.040 4.601 4.640 0.003 0.000 0.237 378 D C 0.013 176.344 176.300 0.051 0.000 1.141 378 D CA 0.494 54.517 54.000 0.038 0.000 0.875 378 D CB 0.163 40.969 40.800 0.009 0.000 1.192 378 D HN 0.661 nan 8.370 nan 0.000 0.450 379 H N 0.578 119.637 119.070 -0.018 0.000 3.187 379 H HA 0.206 4.763 4.556 0.001 0.000 0.286 379 H C 1.471 176.787 175.328 -0.020 0.000 0.944 379 H CA 1.295 57.328 56.048 -0.026 0.000 1.429 379 H CB -0.136 29.607 29.762 -0.033 0.000 1.483 379 H HN 0.591 nan 8.280 nan 0.000 0.555 380 G N 2.561 111.075 108.800 -0.477 0.000 2.179 380 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 380 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 380 G C 0.502 175.301 174.900 -0.168 0.000 0.977 380 G CA 0.239 45.108 45.100 -0.385 0.000 0.641 380 G HN 1.046 nan 8.290 nan 0.000 0.533 381 A N 0.021 122.778 122.820 -0.105 0.000 2.483 381 A HA 0.732 5.054 4.320 0.003 0.000 0.238 381 A C 0.932 178.491 177.584 -0.042 0.000 1.070 381 A CA 1.036 53.038 52.037 -0.059 0.000 0.770 381 A CB 0.460 19.440 19.000 -0.033 0.000 1.008 381 A HN 2.092 nan 8.150 nan 0.000 0.497 382 A N 2.073 124.876 122.820 -0.028 0.000 2.328 382 A HA 0.527 4.848 4.320 0.003 0.000 0.284 382 A C 0.054 177.651 177.584 0.021 0.000 1.160 382 A CA -0.425 51.611 52.037 -0.002 0.000 0.818 382 A CB 0.144 19.149 19.000 0.008 0.000 1.087 382 A HN 1.016 nan 8.150 nan 0.000 0.504 383 V N 4.008 123.943 119.914 0.034 0.000 2.479 383 V HA 0.074 4.196 4.120 0.003 0.000 0.281 383 V C 1.277 177.420 176.094 0.081 0.000 1.031 383 V CA 0.775 63.109 62.300 0.056 0.000 1.038 383 V CB 0.469 32.328 31.823 0.059 0.000 0.981 383 V HN 1.094 nan 8.190 nan 0.000 0.478 384 T N 2.873 117.486 114.554 0.099 0.000 2.837 384 T HA -0.005 4.347 4.350 0.003 0.000 0.248 384 T C 0.823 175.627 174.700 0.174 0.000 1.033 384 T CA 0.771 62.957 62.100 0.142 0.000 1.150 384 T CB 0.119 69.075 68.868 0.147 0.000 0.865 384 T HN 0.630 nan 8.240 nan 0.000 0.425 385 T N 3.519 118.161 114.554 0.147 0.000 2.770 385 T HA 0.469 4.820 4.350 0.003 0.000 0.297 385 T C 0.187 174.955 174.700 0.114 0.000 0.997 385 T CA -0.621 61.564 62.100 0.143 0.000 0.949 385 T CB 0.993 69.941 68.868 0.134 0.000 0.941 385 T HN 0.418 nan 8.240 nan 0.000 0.457 386 S N 3.421 119.188 115.700 0.112 0.000 2.580 386 S HA 0.093 4.565 4.470 0.003 0.000 0.266 386 S C 1.734 176.380 174.600 0.077 0.000 1.354 386 S CA -0.642 57.612 58.200 0.091 0.000 1.008 386 S CB 0.649 63.902 63.200 0.089 0.000 0.898 386 S HN 0.856 nan 8.310 nan 0.000 0.555 387 R N 1.621 122.164 120.500 0.071 0.000 2.127 387 R HA -0.135 4.206 4.340 0.003 0.000 0.238 387 R C 1.228 177.558 176.300 0.049 0.000 1.134 387 R CA 1.731 57.869 56.100 0.064 0.000 0.975 387 R CB -0.840 29.501 30.300 0.069 0.000 0.865 387 R HN 0.654 nan 8.270 nan 0.000 0.447 388 N N 0.800 119.529 118.700 0.047 0.000 2.396 388 N HA -0.094 4.648 4.740 0.003 0.000 0.180 388 N C 0.715 176.244 175.510 0.031 0.000 1.028 388 N CA 1.112 54.182 53.050 0.034 0.000 0.893 388 N CB -0.082 38.425 38.487 0.034 0.000 0.967 388 N HN 0.382 nan 8.380 nan 0.000 0.440 389 D N 1.063 121.490 120.400 0.045 0.000 2.289 389 D HA 0.053 4.694 4.640 0.003 0.000 0.207 389 D C 0.599 176.926 176.300 0.045 0.000 0.966 389 D CA 0.076 54.103 54.000 0.045 0.000 0.868 389 D CB 0.231 41.069 40.800 0.065 0.000 0.943 389 D HN 0.114 nan 8.370 nan 0.000 0.514 390 A N 1.061 123.908 122.820 0.045 0.000 2.511 390 A HA 0.076 4.397 4.320 0.003 0.000 0.242 390 A C 0.569 178.160 177.584 0.012 0.000 1.069 390 A CA 0.265 52.328 52.037 0.044 0.000 0.763 390 A CB 0.711 19.739 19.000 0.046 0.000 1.001 390 A HN -0.019 nan 8.150 nan 0.000 0.498 391 D N -0.099 120.313 120.400 0.021 0.000 3.361 391 D HA 0.254 4.895 4.640 0.003 0.000 0.202 391 D C -0.720 175.517 176.300 -0.105 0.000 1.208 391 D CA 0.135 54.106 54.000 -0.049 0.000 1.397 391 D CB -0.148 40.685 40.800 0.056 0.000 0.948 391 D HN 0.470 nan 8.370 nan 0.000 0.167 392 Y N 0.110 120.438 120.300 0.047 0.000 2.299 392 Y HA 0.478 5.029 4.550 0.002 0.000 0.326 392 Y C 0.015 175.945 175.900 0.050 0.000 1.164 392 Y CA -0.487 57.639 58.100 0.043 0.000 1.234 392 Y CB 1.608 40.093 38.460 0.042 0.000 1.219 392 Y HN -0.163 nan 8.280 nan 0.000 0.497 393 V N 4.198 124.229 119.914 0.195 0.000 2.540 393 V HA 0.535 4.656 4.120 0.003 0.000 0.302 393 V C -0.778 175.392 176.094 0.126 0.000 1.035 393 V CA -0.879 61.505 62.300 0.140 0.000 0.873 393 V CB 1.718 33.604 31.823 0.106 0.000 0.992 393 V HN 0.489 nan 8.190 nan 0.000 0.428 394 V N 3.915 123.890 119.914 0.103 0.000 2.588 394 V HA 0.746 4.868 4.120 0.003 0.000 0.304 394 V C 0.202 176.334 176.094 0.064 0.000 1.042 394 V CA -0.284 62.057 62.300 0.068 0.000 0.877 394 V CB 2.230 34.096 31.823 0.073 0.000 0.996 394 V HN 1.054 nan 8.190 nan 0.000 0.425 395 T N -0.197 114.385 114.554 0.046 0.000 2.807 395 T HA 0.392 4.744 4.350 0.003 0.000 0.277 395 T C 0.939 175.661 174.700 0.036 0.000 1.006 395 T CA -0.126 62.010 62.100 0.060 0.000 1.006 395 T CB 1.725 70.663 68.868 0.116 0.000 1.274 395 T HN 0.685 nan 8.240 nan 0.000 0.569 396 E N 0.079 120.254 120.200 -0.042 0.000 2.333 396 E HA -0.181 4.171 4.350 0.003 0.000 0.198 396 E C 0.745 177.219 176.600 -0.210 0.000 1.007 396 E CA 1.385 57.701 56.400 -0.139 0.000 0.845 396 E CB -0.520 28.985 29.700 -0.326 0.000 0.766 396 E HN 0.803 nan 8.360 nan 0.000 0.507 397 Y N 0.762 121.098 120.300 0.061 0.000 2.482 397 Y HA 0.353 4.904 4.550 0.002 0.000 0.270 397 Y C 1.508 177.318 175.900 -0.151 0.000 1.152 397 Y CA 0.473 58.579 58.100 0.010 0.000 1.292 397 Y CB 0.900 39.359 38.460 -0.002 0.000 1.070 397 Y HN 0.285 nan 8.280 nan 0.000 0.528 398 G N -0.294 108.305 108.800 -0.336 0.000 2.302 398 G HA2 0.095 4.056 3.960 0.003 0.000 0.264 398 G HA3 0.095 4.056 3.960 0.003 0.000 0.264 398 G C -1.645 173.044 174.900 -0.352 0.000 1.335 398 G CA -1.015 43.661 45.100 -0.707 0.000 0.982 398 G HN -0.074 nan 8.290 nan 0.000 0.473 399 I N 1.184 121.644 120.570 -0.184 0.000 2.433 399 I HA 0.666 4.838 4.170 0.003 0.000 0.292 399 I C 0.411 176.566 176.117 0.062 0.000 1.001 399 I CA -0.799 60.499 61.300 -0.003 0.000 1.119 399 I CB 2.019 40.054 38.000 0.058 0.000 1.289 399 I HN 0.921 nan 8.210 nan 0.000 0.438 400 A N 5.304 128.184 122.820 0.100 0.000 2.330 400 A HA 0.584 4.906 4.320 0.003 0.000 0.313 400 A C -0.687 176.930 177.584 0.054 0.000 1.124 400 A CA -0.595 51.486 52.037 0.073 0.000 0.774 400 A CB 0.700 19.739 19.000 0.064 0.000 1.198 400 A HN 0.737 nan 8.150 nan 0.000 0.465 401 E N 2.947 123.137 120.200 -0.016 0.000 2.167 401 E HA 0.247 4.599 4.350 0.003 0.000 0.284 401 E C 0.293 176.815 176.600 -0.129 0.000 1.016 401 E CA -0.523 55.775 56.400 -0.170 0.000 0.817 401 E CB 1.012 30.596 29.700 -0.194 0.000 1.080 401 E HN 0.659 nan 8.360 nan 0.000 0.397 402 M N 1.520 121.033 119.600 -0.146 0.000 2.545 402 M HA 0.051 4.533 4.480 0.003 0.000 0.264 402 M C 0.742 176.986 176.300 -0.093 0.000 1.155 402 M CA 0.373 55.625 55.300 -0.079 0.000 1.162 402 M CB -0.531 32.051 32.600 -0.031 0.000 1.330 402 M HN 0.192 nan 8.290 nan 0.000 0.479 403 K N 1.805 122.117 120.400 -0.147 0.000 2.419 403 K HA 0.238 4.560 4.320 0.003 0.000 0.282 403 K C 0.962 177.509 176.600 -0.088 0.000 1.056 403 K CA 1.142 57.361 56.287 -0.113 0.000 1.035 403 K CB -0.417 31.995 32.500 -0.146 0.000 0.921 403 K HN 0.511 nan 8.250 nan 0.000 0.472 404 G N 3.156 111.922 108.800 -0.057 0.000 2.155 404 G HA2 -0.252 3.710 3.960 0.003 0.000 0.257 404 G HA3 -0.252 3.710 3.960 0.003 0.000 0.257 404 G C -0.355 174.514 174.900 -0.052 0.000 0.983 404 G CA 0.377 45.449 45.100 -0.047 0.000 0.676 404 G HN 0.505 nan 8.290 nan 0.000 0.528 405 K N 1.005 121.371 120.400 -0.057 0.000 2.138 405 K HA 0.618 4.939 4.320 0.003 0.000 0.263 405 K C 0.856 177.421 176.600 -0.060 0.000 0.965 405 K CA 0.036 56.286 56.287 -0.063 0.000 0.868 405 K CB 1.620 34.078 32.500 -0.069 0.000 1.083 405 K HN 0.535 nan 8.250 nan 0.000 0.443 406 S N 1.604 117.257 115.700 -0.079 0.000 2.589 406 S HA 0.145 4.617 4.470 0.003 0.000 0.265 406 S C 1.672 176.206 174.600 -0.110 0.000 1.342 406 S CA -0.557 57.589 58.200 -0.091 0.000 1.005 406 S CB 0.321 63.448 63.200 -0.122 0.000 0.909 406 S HN 0.523 nan 8.310 nan 0.000 0.555 407 L N 0.783 121.944 121.223 -0.103 0.000 2.013 407 L HA -0.229 4.112 4.340 0.003 0.000 0.212 407 L C 3.072 179.707 176.870 -0.392 0.000 1.073 407 L CA 1.848 56.631 54.840 -0.096 0.000 0.753 407 L CB -0.914 41.190 42.059 0.076 0.000 0.890 407 L HN 0.780 nan 8.230 nan 0.000 0.432 408 Q N -0.271 119.121 119.800 -0.679 0.000 2.084 408 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 408 Q C 1.855 177.682 176.000 -0.288 0.000 0.978 408 Q CA 1.621 56.933 55.803 -0.818 0.000 0.844 408 Q CB -0.126 28.242 28.738 -0.618 0.000 0.898 408 Q HN 0.505 nan 8.270 nan 0.000 0.426 409 D N -0.008 120.257 120.400 -0.225 0.000 2.183 409 D HA -0.066 4.575 4.640 0.003 0.000 0.203 409 D C 1.836 178.068 176.300 -0.113 0.000 0.969 409 D CA 0.749 54.650 54.000 -0.165 0.000 0.842 409 D CB -0.020 40.696 40.800 -0.140 0.000 0.957 409 D HN 0.138 nan 8.370 nan 0.000 0.484 410 R N 0.685 121.133 120.500 -0.086 0.000 2.070 410 R HA -0.042 4.299 4.340 0.003 0.000 0.233 410 R C 2.279 178.584 176.300 0.009 0.000 1.137 410 R CA 1.397 57.484 56.100 -0.023 0.000 0.945 410 R CB -0.289 30.019 30.300 0.013 0.000 0.845 410 R HN 0.086 nan 8.270 nan 0.000 0.430 411 A N 1.137 123.956 122.820 -0.001 0.000 1.933 411 A HA -0.172 4.149 4.320 0.003 0.000 0.218 411 A C 2.084 179.656 177.584 -0.021 0.000 1.175 411 A CA 1.253 53.276 52.037 -0.024 0.000 0.628 411 A CB -0.366 18.582 19.000 -0.086 0.000 0.814 411 A HN 0.228 nan 8.150 nan 0.000 0.444 412 R N -0.559 119.895 120.500 -0.077 0.000 2.073 412 R HA -0.096 4.246 4.340 0.003 0.000 0.234 412 R C 2.498 178.802 176.300 0.007 0.000 1.134 412 R CA 1.287 57.258 56.100 -0.216 0.000 0.952 412 R CB -0.479 29.469 30.300 -0.587 0.000 0.850 412 R HN 0.509 nan 8.270 nan 0.000 0.433 413 A N 1.076 123.886 122.820 -0.016 0.000 1.933 413 A HA -0.111 4.211 4.320 0.003 0.000 0.218 413 A C 2.169 179.797 177.584 0.073 0.000 1.175 413 A CA 1.126 53.180 52.037 0.028 0.000 0.628 413 A CB -0.446 18.558 19.000 0.006 0.000 0.814 413 A HN 0.170 nan 8.150 nan 0.000 0.444 414 L N -0.698 120.579 121.223 0.089 0.000 2.072 414 L HA -0.118 4.223 4.340 0.003 0.000 0.205 414 L C 2.426 179.382 176.870 0.143 0.000 1.079 414 L CA 1.054 55.969 54.840 0.126 0.000 0.752 414 L CB -0.460 41.702 42.059 0.171 0.000 0.906 414 L HN 0.354 nan 8.230 nan 0.000 0.436 415 I N 0.055 120.716 120.570 0.152 0.000 2.286 415 I HA -0.294 3.877 4.170 0.003 0.000 0.248 415 I C 2.050 178.212 176.117 0.075 0.000 1.115 415 I CA 1.000 62.376 61.300 0.127 0.000 1.392 415 I CB -0.427 37.641 38.000 0.113 0.000 1.065 415 I HN 0.336 nan 8.210 nan 0.000 0.418 416 N N 1.150 119.924 118.700 0.123 0.000 2.364 416 N HA -0.125 4.616 4.740 0.003 0.000 0.183 416 N C 1.541 177.080 175.510 0.049 0.000 1.022 416 N CA 1.280 54.381 53.050 0.085 0.000 0.883 416 N CB -0.196 38.359 38.487 0.114 0.000 0.965 416 N HN 0.574 nan 8.380 nan 0.000 0.438 417 I N -3.289 117.328 120.570 0.077 0.000 3.941 417 I HA 0.448 4.620 4.170 0.003 0.000 0.335 417 I C 0.474 176.687 176.117 0.160 0.000 1.402 417 I CA -0.534 60.838 61.300 0.120 0.000 1.112 417 I CB 0.193 38.254 38.000 0.102 0.000 1.043 417 I HN -0.213 nan 8.210 nan 0.000 0.395 418 A N 1.205 124.076 122.820 0.086 0.000 2.296 418 A HA 0.233 4.554 4.320 0.003 0.000 0.264 418 A C -0.072 177.499 177.584 -0.021 0.000 1.097 418 A CA -0.306 51.794 52.037 0.104 0.000 0.811 418 A CB 0.003 19.071 19.000 0.114 0.000 1.072 418 A HN 0.505 nan 8.150 nan 0.000 0.495 419 H N 0.909 119.996 119.070 0.028 0.000 2.848 419 H HA 0.092 4.650 4.556 0.003 0.000 0.341 419 H C -1.705 173.554 175.328 -0.115 0.000 1.060 419 H CA -1.209 54.803 56.048 -0.060 0.000 1.444 419 H CB 1.031 30.967 29.762 0.290 0.000 1.446 419 H HN 0.235 nan 8.280 nan 0.000 0.583 420 P HA -0.161 nan 4.420 nan 0.000 0.217 420 P C 0.791 178.111 177.300 0.033 0.000 1.148 420 P CA 1.376 64.358 63.100 -0.198 0.000 0.834 420 P CB 0.336 31.865 31.700 -0.285 0.000 0.783 421 D N -2.314 118.260 120.400 0.290 0.000 2.310 421 D HA -0.073 4.568 4.640 0.003 0.000 0.212 421 D C 1.154 177.316 176.300 -0.231 0.000 0.965 421 D CA 0.953 54.957 54.000 0.007 0.000 0.879 421 D CB -0.530 40.199 40.800 -0.117 0.000 0.921 421 D HN 0.269 nan 8.370 nan 0.000 0.510 422 F N 0.092 120.081 119.950 0.064 0.000 2.704 422 F HA 0.241 4.769 4.527 0.002 0.000 0.304 422 F C 1.971 177.775 175.800 0.007 0.000 1.094 422 F CA -0.182 57.836 58.000 0.030 0.000 1.275 422 F CB 0.384 39.412 39.000 0.047 0.000 1.073 422 F HN -0.237 nan 8.300 nan 0.000 0.586 423 K N 0.451 120.911 120.400 0.101 0.000 2.063 423 K HA -0.171 4.151 4.320 0.003 0.000 0.208 423 K C 1.348 177.914 176.600 -0.056 0.000 1.048 423 K CA 1.685 57.964 56.287 -0.013 0.000 0.928 423 K CB -0.183 32.245 32.500 -0.120 0.000 0.713 423 K HN 0.201 nan 8.250 nan 0.000 0.442 424 D N 0.805 121.173 120.400 -0.052 0.000 2.117 424 D HA -0.129 4.513 4.640 0.003 0.000 0.198 424 D C 1.776 178.083 176.300 0.012 0.000 0.982 424 D CA 1.144 55.112 54.000 -0.053 0.000 0.828 424 D CB 0.020 40.785 40.800 -0.059 0.000 0.967 424 D HN 0.296 nan 8.370 nan 0.000 0.464 425 E N 0.486 120.714 120.200 0.048 0.000 2.110 425 E HA -0.116 4.236 4.350 0.003 0.000 0.193 425 E C 2.384 179.080 176.600 0.160 0.000 0.988 425 E CA 0.458 56.916 56.400 0.098 0.000 0.804 425 E CB -0.032 29.737 29.700 0.116 0.000 0.745 425 E HN 0.245 nan 8.360 nan 0.000 0.458 426 L N 0.771 122.111 121.223 0.195 0.000 2.056 426 L HA -0.184 4.157 4.340 0.003 0.000 0.207 426 L C 2.288 179.361 176.870 0.340 0.000 1.078 426 L CA 1.207 56.239 54.840 0.320 0.000 0.749 426 L CB -0.230 42.023 42.059 0.323 0.000 0.901 426 L HN 0.045 nan 8.230 nan 0.000 0.433 427 K N -0.015 120.459 120.400 0.124 0.000 2.097 427 K HA -0.123 4.198 4.320 0.003 0.000 0.206 427 K C 2.235 178.971 176.600 0.226 0.000 1.049 427 K CA 1.220 57.561 56.287 0.089 0.000 0.933 427 K CB -0.253 32.140 32.500 -0.178 0.000 0.717 427 K HN 0.268 nan 8.250 nan 0.000 0.442 428 A N 1.889 124.811 122.820 0.170 0.000 1.883 428 A HA -0.213 4.109 4.320 0.003 0.000 0.217 428 A C 1.955 179.677 177.584 0.228 0.000 1.186 428 A CA 1.558 53.697 52.037 0.172 0.000 0.624 428 A CB -0.307 18.762 19.000 0.115 0.000 0.822 428 A HN 0.174 nan 8.150 nan 0.000 0.444 429 E N -1.024 119.338 120.200 0.271 0.000 2.110 429 E HA -0.169 4.182 4.350 0.003 0.000 0.193 429 E C 1.743 178.594 176.600 0.419 0.000 0.988 429 E CA 0.986 57.559 56.400 0.289 0.000 0.804 429 E CB -0.501 29.335 29.700 0.228 0.000 0.745 429 E HN 0.726 nan 8.360 nan 0.000 0.458 430 F N 2.326 122.512 119.950 0.394 0.000 2.091 430 F HA -0.232 4.296 4.527 0.003 0.000 0.299 430 F C 2.140 178.102 175.800 0.271 0.000 1.103 430 F CA 1.839 60.022 58.000 0.305 0.000 1.228 430 F CB 0.073 39.179 39.000 0.177 0.000 0.984 430 F HN -0.013 nan 8.300 nan 0.000 0.477 431 E N 0.117 120.605 120.200 0.480 0.000 2.077 431 E HA -0.234 4.118 4.350 0.003 0.000 0.193 431 E C 2.124 178.815 176.600 0.151 0.000 0.989 431 E CA 1.571 58.164 56.400 0.322 0.000 0.800 431 E CB -0.170 29.691 29.700 0.269 0.000 0.746 431 E HN 0.477 nan 8.360 nan 0.000 0.452 432 K N 0.379 120.855 120.400 0.126 0.000 2.062 432 K HA -0.112 4.209 4.320 0.003 0.000 0.205 432 K C 2.268 178.866 176.600 -0.004 0.000 1.051 432 K CA 0.909 57.239 56.287 0.072 0.000 0.941 432 K CB -0.057 32.499 32.500 0.095 0.000 0.719 432 K HN -0.111 nan 8.250 nan 0.000 0.440 433 R N 0.637 121.076 120.500 -0.102 0.000 2.075 433 R HA -0.046 4.296 4.340 0.003 0.000 0.232 433 R C 1.317 177.294 176.300 -0.538 0.000 1.126 433 R CA 1.601 57.480 56.100 -0.369 0.000 0.963 433 R CB -0.229 29.678 30.300 -0.655 0.000 0.858 433 R HN 0.142 nan 8.270 nan 0.000 0.435 434 F N -0.842 118.983 119.950 -0.209 0.000 2.682 434 F HA 0.280 4.809 4.527 0.004 0.000 0.308 434 F C 0.432 176.151 175.800 -0.135 0.000 1.093 434 F CA -0.197 57.642 58.000 -0.268 0.000 1.244 434 F CB 0.127 38.749 39.000 -0.630 0.000 1.052 434 F HN 0.041 nan 8.300 nan 0.000 0.573 435 N N 1.128 119.870 118.700 0.071 0.000 2.721 435 N HA -0.212 4.530 4.740 0.003 0.000 0.249 435 N C -0.775 174.802 175.510 0.112 0.000 1.072 435 N CA 0.693 53.793 53.050 0.084 0.000 0.710 435 N CB -0.772 37.750 38.487 0.058 0.000 0.993 435 N HN 0.381 nan 8.380 nan 0.000 0.547 436 A N -1.114 121.809 122.820 0.173 0.000 2.539 436 A HA 0.883 5.204 4.320 0.003 0.000 0.296 436 A C -0.312 177.499 177.584 0.379 0.000 1.073 436 A CA -0.160 52.009 52.037 0.220 0.000 0.700 436 A CB 1.285 20.397 19.000 0.187 0.000 1.296 436 A HN 0.665 nan 8.150 nan 0.000 0.405 437 A N 0.233 123.218 122.820 0.275 0.000 2.340 437 A HA 0.532 4.854 4.320 0.003 0.000 0.268 437 A C 0.634 178.335 177.584 0.194 0.000 1.100 437 A CA -0.178 52.016 52.037 0.261 0.000 0.803 437 A CB -0.201 18.901 19.000 0.170 0.000 1.043 437 A HN 1.628 nan 8.150 nan 0.000 0.488 438 F N 2.567 122.432 119.950 -0.141 0.000 2.120 438 F HA -0.128 4.400 4.527 0.002 0.000 0.300 438 F C 1.726 177.387 175.800 -0.231 0.000 1.095 438 F CA 2.218 59.890 58.000 -0.547 0.000 1.249 438 F CB 0.088 38.810 39.000 -0.464 0.000 0.995 438 F HN 0.470 nan 8.300 nan 0.000 0.480 439 S N 0.280 116.050 115.700 0.117 0.000 2.439 439 S HA 0.488 4.959 4.470 0.003 0.000 0.282 439 S C 0.617 175.312 174.600 0.159 0.000 1.170 439 S CA -0.320 58.002 58.200 0.203 0.000 1.054 439 S CB 0.947 64.341 63.200 0.324 0.000 0.956 439 S HN 0.444 nan 8.310 nan 0.000 0.490 440 A N 6.491 129.323 122.820 0.019 0.000 2.281 440 A HA 0.217 4.539 4.320 0.003 0.000 0.231 440 A C 0.108 177.519 177.584 -0.288 0.000 1.317 440 A CA -0.425 51.493 52.037 -0.197 0.000 0.959 440 A CB -0.236 18.521 19.000 -0.404 0.000 0.900 440 A HN 0.833 nan 8.150 nan 0.000 0.497 441 W N -0.447 120.817 121.300 -0.061 0.000 2.538 441 W HA 0.468 5.129 4.660 0.002 0.000 0.322 441 W C -0.254 176.149 176.519 -0.193 0.000 1.028 441 W CA -0.660 56.589 57.345 -0.160 0.000 1.228 441 W CB 1.797 31.183 29.460 -0.123 0.000 1.356 441 W HN 0.148 nan 8.180 nan 0.000 0.452 442 S N 3.538 119.202 115.700 -0.060 0.000 2.451 442 S HA 0.465 4.936 4.470 0.003 0.000 0.301 442 S C -0.687 173.838 174.600 -0.125 0.000 1.116 442 S CA -0.336 57.856 58.200 -0.014 0.000 1.093 442 S CB 0.466 63.683 63.200 0.028 0.000 1.017 442 S HN 0.389 nan 8.310 nan 0.000 0.482 443 H N 4.914 124.114 119.070 0.215 0.000 2.489 443 H HA 0.292 4.850 4.556 0.003 0.000 0.343 443 H C -1.770 173.617 175.328 0.098 0.000 1.086 443 H CA -1.862 54.284 56.048 0.162 0.000 1.198 443 H CB 1.686 31.554 29.762 0.177 0.000 1.490 443 H HN 0.477 nan 8.280 nan 0.000 0.504 444 P HA -0.203 nan 4.420 nan 0.000 0.221 444 P C 1.437 178.726 177.300 -0.020 0.000 1.145 444 P CA 1.030 64.165 63.100 0.058 0.000 0.795 444 P CB 0.457 32.179 31.700 0.036 0.000 0.775 445 Q N -0.545 119.189 119.800 -0.110 0.000 2.152 445 Q HA -0.156 4.185 4.340 0.003 0.000 0.206 445 Q C 0.754 176.401 176.000 -0.589 0.000 0.985 445 Q CA 1.428 56.977 55.803 -0.424 0.000 0.863 445 Q CB -0.350 27.979 28.738 -0.682 0.000 0.904 445 Q HN 0.283 nan 8.270 nan 0.000 0.422 446 F N 0.245 120.244 119.950 0.082 0.000 2.735 446 F HA 0.327 4.856 4.527 0.003 0.000 0.304 446 F C 0.562 176.401 175.800 0.065 0.000 1.119 446 F CA 0.227 58.269 58.000 0.069 0.000 1.280 446 F CB 0.162 39.210 39.000 0.080 0.000 0.994 446 F HN 0.141 nan 8.300 nan 0.000 0.520 447 E N 0.000 120.284 120.200 0.141 0.000 2.725 447 E HA 0.000 4.352 4.350 0.003 0.000 0.291 447 E CA 0.000 56.462 56.400 0.103 0.000 0.976 447 E CB 0.000 29.753 29.700 0.089 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440