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 1qpz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIKDVAKRA NVSTTTVSHV INKTRFVAEE TRNAVWAAIK ELHYSPSAVA DATA SEQUENCE RSLKVNHTKS IGLLATSSEA AYFAEIIEAV EKNCFQKGYT LILGNAWNNL DATA SEQUENCE EKQRAYLSMM AQKRVDGLLV MCSEYPEPLL AMLEEYRHIP MVVMDWGEAK DATA SEQUENCE ADFTDAVIDN AFEGGYMAGR YLIERGHREI GVIPGPLERN TGAGRLAGFM DATA SEQUENCE KAMEEAMIKV PESWIVQGDF EPESGYRAMQ QILSQPHRPT AVFCGGDIMA DATA SEQUENCE MGALCAADEM GLRVPQDVSL IGYDNVRNAR YFTPALTTIH QPKDSLGETA DATA SEQUENCE FNMLLDRIVN KREEPQSIEV HPRLIERRSV ADGPFRDYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.720 177.584 0.227 0.000 1.274 2 A CA 0.000 52.135 52.037 0.163 0.000 0.836 2 A CB 0.000 19.052 19.000 0.086 0.000 0.831 3 T N -0.731 113.895 114.554 0.120 0.000 2.942 3 T HA 0.562 4.911 4.350 -0.003 0.000 0.289 3 T C 1.096 175.722 174.700 -0.122 0.000 1.044 3 T CA 0.113 62.274 62.100 0.101 0.000 1.023 3 T CB 1.256 70.153 68.868 0.048 0.000 1.123 3 T HN 0.479 nan 8.240 nan 0.000 0.512 4 I N 1.687 122.171 120.570 -0.143 0.000 2.335 4 I HA -0.144 4.025 4.170 -0.003 0.000 0.251 4 I C 2.232 178.203 176.117 -0.245 0.000 1.129 4 I CA 1.594 62.678 61.300 -0.360 0.000 1.402 4 I CB -0.006 37.888 38.000 -0.177 0.000 1.069 4 I HN 0.661 nan 8.210 nan 0.000 0.424 5 K N 0.558 120.879 120.400 -0.132 0.000 2.057 5 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 5 K C 1.601 178.141 176.600 -0.100 0.000 1.049 5 K CA 1.868 58.098 56.287 -0.095 0.000 0.931 5 K CB -0.078 32.390 32.500 -0.053 0.000 0.714 5 K HN 0.400 nan 8.250 nan 0.000 0.440 6 D N -0.038 120.302 120.400 -0.099 0.000 2.178 6 D HA -0.123 4.516 4.640 -0.003 0.000 0.202 6 D C 1.895 178.125 176.300 -0.115 0.000 0.974 6 D CA 1.021 54.974 54.000 -0.079 0.000 0.841 6 D CB -0.231 40.545 40.800 -0.039 0.000 0.953 6 D HN 0.035 nan 8.370 nan 0.000 0.478 7 V N 1.721 121.512 119.914 -0.206 0.000 2.270 7 V HA -0.161 3.958 4.120 -0.003 0.000 0.245 7 V C 2.714 178.702 176.094 -0.176 0.000 1.043 7 V CA 1.613 63.775 62.300 -0.230 0.000 1.014 7 V CB -1.201 30.371 31.823 -0.419 0.000 0.645 7 V HN 0.160 nan 8.190 nan 0.000 0.447 8 A N 0.130 122.841 122.820 -0.181 0.000 1.927 8 A HA -0.336 3.982 4.320 -0.003 0.000 0.220 8 A C 2.379 179.906 177.584 -0.095 0.000 1.185 8 A CA 2.628 54.584 52.037 -0.134 0.000 0.639 8 A CB -0.598 18.331 19.000 -0.118 0.000 0.820 8 A HN 0.564 nan 8.150 nan 0.000 0.451 9 K N -0.966 119.384 120.400 -0.083 0.000 2.025 9 K HA -0.157 4.161 4.320 -0.003 0.000 0.207 9 K C 2.347 178.917 176.600 -0.050 0.000 1.049 9 K CA 1.494 57.746 56.287 -0.058 0.000 0.933 9 K CB -0.149 32.323 32.500 -0.047 0.000 0.714 9 K HN 0.357 nan 8.250 nan 0.000 0.438 10 R N 0.205 120.672 120.500 -0.055 0.000 2.096 10 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 10 R C 1.827 178.102 176.300 -0.042 0.000 1.127 10 R CA 1.618 57.694 56.100 -0.040 0.000 0.968 10 R CB -0.295 29.983 30.300 -0.036 0.000 0.861 10 R HN 0.270 nan 8.270 nan 0.000 0.440 11 A N -0.219 122.564 122.820 -0.062 0.000 2.119 11 A HA 0.043 4.361 4.320 -0.003 0.000 0.216 11 A C 0.192 177.744 177.584 -0.053 0.000 1.152 11 A CA 0.790 52.789 52.037 -0.063 0.000 0.708 11 A CB -0.299 18.645 19.000 -0.095 0.000 0.805 11 A HN 0.656 nan 8.150 nan 0.000 0.460 12 N N -1.840 116.830 118.700 -0.050 0.000 2.783 12 N HA -0.137 4.602 4.740 -0.003 0.000 0.247 12 N C -0.368 175.116 175.510 -0.043 0.000 1.089 12 N CA 0.759 53.785 53.050 -0.040 0.000 0.690 12 N CB -1.781 36.689 38.487 -0.029 0.000 0.991 12 N HN 1.002 nan 8.380 nan 0.000 0.552 13 V N -4.397 115.483 119.914 -0.056 0.000 3.165 13 V HA 0.886 5.004 4.120 -0.003 0.000 0.309 13 V C 0.573 176.633 176.094 -0.056 0.000 1.267 13 V CA -0.384 61.884 62.300 -0.054 0.000 1.067 13 V CB 1.805 33.587 31.823 -0.069 0.000 1.082 13 V HN 0.224 nan 8.190 nan 0.000 0.451 14 S N -0.069 115.604 115.700 -0.046 0.000 2.645 14 S HA 0.302 4.770 4.470 -0.003 0.000 0.266 14 S C 1.267 175.829 174.600 -0.062 0.000 1.258 14 S CA 0.366 58.540 58.200 -0.043 0.000 0.990 14 S CB 1.002 64.189 63.200 -0.023 0.000 0.967 14 S HN 1.804 nan 8.310 nan 0.000 0.556 15 T N -1.665 112.850 114.554 -0.066 0.000 2.904 15 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 15 T C 1.726 176.379 174.700 -0.080 0.000 1.059 15 T CA 1.556 63.602 62.100 -0.090 0.000 1.137 15 T CB -1.464 67.354 68.868 -0.084 0.000 0.879 15 T HN 0.647 nan 8.240 nan 0.000 0.467 16 T N 1.947 116.477 114.554 -0.041 0.000 2.759 16 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 16 T C 2.132 176.862 174.700 0.051 0.000 1.042 16 T CA 1.909 64.006 62.100 -0.006 0.000 1.140 16 T CB -0.892 68.010 68.868 0.058 0.000 0.864 16 T HN 0.498 nan 8.240 nan 0.000 0.455 17 T N 1.497 116.065 114.554 0.023 0.000 2.737 17 T HA -0.049 4.299 4.350 -0.003 0.000 0.265 17 T C 2.186 176.850 174.700 -0.059 0.000 1.038 17 T CA 0.860 62.970 62.100 0.017 0.000 1.144 17 T CB -0.466 68.382 68.868 -0.033 0.000 0.866 17 T HN 0.127 nan 8.240 nan 0.000 0.434 18 V N 1.624 121.461 119.914 -0.127 0.000 2.282 18 V HA -0.202 3.917 4.120 -0.003 0.000 0.249 18 V C 2.732 178.713 176.094 -0.190 0.000 1.057 18 V CA 2.205 64.382 62.300 -0.206 0.000 1.032 18 V CB -0.866 30.815 31.823 -0.237 0.000 0.645 18 V HN 0.573 nan 8.190 nan 0.000 0.447 19 S N -1.321 114.283 115.700 -0.161 0.000 2.399 19 S HA -0.248 4.220 4.470 -0.003 0.000 0.231 19 S C 1.995 176.479 174.600 -0.193 0.000 1.022 19 S CA 1.440 59.535 58.200 -0.174 0.000 0.983 19 S CB -0.465 62.609 63.200 -0.210 0.000 0.803 19 S HN 0.732 nan 8.310 nan 0.000 0.480 20 H N 0.617 119.636 119.070 -0.086 0.000 2.395 20 H HA 0.013 4.567 4.556 -0.004 0.000 0.299 20 H C 2.494 177.768 175.328 -0.089 0.000 1.070 20 H CA 1.697 57.704 56.048 -0.068 0.000 1.356 20 H CB -0.554 29.173 29.762 -0.059 0.000 1.401 20 H HN 0.513 nan 8.280 nan 0.000 0.524 21 V N -0.321 119.558 119.914 -0.058 0.000 2.379 21 V HA -0.118 4.000 4.120 -0.003 0.000 0.245 21 V C 2.299 178.322 176.094 -0.118 0.000 1.044 21 V CA 1.203 63.418 62.300 -0.142 0.000 1.036 21 V CB -0.709 30.907 31.823 -0.345 0.000 0.664 21 V HN 0.223 nan 8.190 nan 0.000 0.453 22 I N 1.345 121.802 120.570 -0.188 0.000 2.361 22 I HA -0.190 3.978 4.170 -0.003 0.000 0.251 22 I C 1.907 178.053 176.117 0.048 0.000 1.133 22 I CA 2.089 63.342 61.300 -0.078 0.000 1.413 22 I CB -0.371 37.583 38.000 -0.076 0.000 1.073 22 I HN 0.546 nan 8.210 nan 0.000 0.424 23 N N 0.653 119.364 118.700 0.018 0.000 2.187 23 N HA 0.065 4.804 4.740 -0.003 0.000 0.212 23 N C -0.407 175.146 175.510 0.071 0.000 1.152 23 N CA -0.090 52.986 53.050 0.043 0.000 0.872 23 N CB 0.563 39.053 38.487 0.006 0.000 1.025 23 N HN 0.170 nan 8.380 nan 0.000 0.514 24 K N 0.421 120.872 120.400 0.085 0.000 3.177 24 K HA -0.189 4.130 4.320 -0.003 0.000 0.266 24 K C 0.615 177.280 176.600 0.108 0.000 0.937 24 K CA 0.631 56.974 56.287 0.093 0.000 0.702 24 K CB -1.799 30.757 32.500 0.093 0.000 1.365 24 K HN 0.156 nan 8.250 nan 0.000 0.466 25 T N -0.515 114.135 114.554 0.160 0.000 3.060 25 T HA 0.032 4.381 4.350 -0.003 0.000 0.249 25 T C 0.368 175.191 174.700 0.205 0.000 1.079 25 T CA 0.491 62.711 62.100 0.201 0.000 1.013 25 T CB 0.106 69.090 68.868 0.193 0.000 0.975 25 T HN 0.594 nan 8.240 nan 0.000 0.518 26 R N -0.660 119.918 120.500 0.131 0.000 2.709 26 R HA 0.364 4.703 4.340 -0.003 0.000 0.270 26 R C -1.557 174.756 176.300 0.022 0.000 1.038 26 R CA -0.898 55.196 56.100 -0.010 0.000 0.872 26 R CB -0.031 30.084 30.300 -0.307 0.000 1.259 26 R HN 0.064 nan 8.270 nan 0.000 0.473 27 F N 2.635 122.548 119.950 -0.062 0.000 2.529 27 F HA 0.450 4.975 4.527 -0.003 0.000 0.365 27 F C -0.974 174.800 175.800 -0.043 0.000 1.102 27 F CA 0.551 58.531 58.000 -0.033 0.000 1.271 27 F CB 0.978 39.962 39.000 -0.025 0.000 1.120 27 F HN 0.207 nan 8.300 nan 0.000 0.579 28 V N 5.805 125.088 119.914 -1.050 0.000 2.686 28 V HA 0.575 4.693 4.120 -0.003 0.000 0.306 28 V C -0.134 175.384 176.094 -0.960 0.000 1.065 28 V CA -1.021 60.849 62.300 -0.716 0.000 0.894 28 V CB 1.318 32.939 31.823 -0.337 0.000 1.004 28 V HN 1.104 nan 8.190 nan 0.000 0.424 29 A N 2.536 125.078 122.820 -0.465 0.000 2.567 29 A HA 0.126 4.445 4.320 -0.003 0.000 0.240 29 A C 1.280 178.757 177.584 -0.179 0.000 1.053 29 A CA 0.446 52.365 52.037 -0.196 0.000 0.755 29 A CB -0.073 18.924 19.000 -0.005 0.000 0.978 29 A HN 1.031 nan 8.150 nan 0.000 0.507 30 E N 1.189 121.333 120.200 -0.092 0.000 2.035 30 E HA -0.260 4.088 4.350 -0.003 0.000 0.204 30 E C 1.720 178.312 176.600 -0.013 0.000 1.025 30 E CA 1.986 58.365 56.400 -0.035 0.000 0.835 30 E CB -0.086 29.628 29.700 0.024 0.000 0.764 30 E HN 0.904 nan 8.360 nan 0.000 0.457 31 E N -0.638 119.563 120.200 0.001 0.000 2.147 31 E HA -0.214 4.135 4.350 -0.003 0.000 0.199 31 E C 2.034 178.626 176.600 -0.014 0.000 1.005 31 E CA 1.708 58.111 56.400 0.005 0.000 0.810 31 E CB 0.014 29.720 29.700 0.009 0.000 0.736 31 E HN 0.251 nan 8.360 nan 0.000 0.460 32 T N 0.059 114.588 114.554 -0.041 0.000 2.701 32 T HA -0.132 4.217 4.350 -0.003 0.000 0.263 32 T C 1.849 176.497 174.700 -0.087 0.000 1.040 32 T CA 1.043 63.103 62.100 -0.066 0.000 1.147 32 T CB -0.179 68.641 68.868 -0.081 0.000 0.865 32 T HN 0.159 nan 8.240 nan 0.000 0.426 33 R N 0.926 121.368 120.500 -0.097 0.000 2.115 33 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 33 R C 2.383 178.681 176.300 -0.004 0.000 1.133 33 R CA 2.206 58.250 56.100 -0.093 0.000 0.935 33 R CB -0.471 29.829 30.300 -0.000 0.000 0.853 33 R HN 0.533 nan 8.270 nan 0.000 0.433 34 N N -0.349 118.405 118.700 0.091 0.000 2.061 34 N HA -0.234 4.504 4.740 -0.003 0.000 0.193 34 N C 1.832 177.404 175.510 0.103 0.000 1.030 34 N CA 1.237 54.380 53.050 0.155 0.000 0.856 34 N CB -0.232 38.313 38.487 0.098 0.000 1.023 34 N HN 0.280 nan 8.380 nan 0.000 0.424 35 A N 0.933 123.767 122.820 0.023 0.000 1.892 35 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 35 A C 2.466 180.028 177.584 -0.036 0.000 1.188 35 A CA 1.429 53.464 52.037 -0.003 0.000 0.631 35 A CB -0.967 18.016 19.000 -0.028 0.000 0.822 35 A HN 0.134 nan 8.150 nan 0.000 0.447 36 V N -2.127 117.715 119.914 -0.120 0.000 2.287 36 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 36 V C 2.270 178.243 176.094 -0.202 0.000 1.053 36 V CA 1.987 64.146 62.300 -0.236 0.000 1.027 36 V CB -1.014 30.565 31.823 -0.408 0.000 0.646 36 V HN 0.797 nan 8.190 nan 0.000 0.447 37 W N -0.176 121.109 121.300 -0.025 0.000 2.335 37 W HA -0.203 4.457 4.660 0.000 0.000 0.311 37 W C 2.623 179.130 176.519 -0.020 0.000 1.213 37 W CA 1.276 58.612 57.345 -0.016 0.000 1.274 37 W CB -0.465 28.984 29.460 -0.018 0.000 1.148 37 W HN 0.222 nan 8.180 nan 0.000 0.498 38 A N 0.590 123.548 122.820 0.230 0.000 1.859 38 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 38 A C 2.004 179.636 177.584 0.080 0.000 1.198 38 A CA 2.817 54.928 52.037 0.122 0.000 0.629 38 A CB -1.512 17.532 19.000 0.074 0.000 0.830 38 A HN 0.260 nan 8.150 nan 0.000 0.446 39 A N -0.236 122.608 122.820 0.040 0.000 1.883 39 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 39 A C 2.118 179.721 177.584 0.031 0.000 1.186 39 A CA 1.641 53.682 52.037 0.008 0.000 0.624 39 A CB -0.639 18.333 19.000 -0.047 0.000 0.822 39 A HN 0.485 nan 8.150 nan 0.000 0.444 40 I N -0.336 120.268 120.570 0.056 0.000 2.248 40 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 40 I C 2.373 178.588 176.117 0.164 0.000 1.107 40 I CA 1.902 63.288 61.300 0.144 0.000 1.373 40 I CB -0.596 37.563 38.000 0.265 0.000 1.055 40 I HN 0.452 nan 8.210 nan 0.000 0.418 41 K N 0.584 121.060 120.400 0.126 0.000 2.007 41 K HA -0.163 4.156 4.320 -0.003 0.000 0.206 41 K C 1.945 178.505 176.600 -0.067 0.000 1.047 41 K CA 1.384 57.679 56.287 0.012 0.000 0.937 41 K CB -0.126 32.375 32.500 0.003 0.000 0.718 41 K HN 0.373 nan 8.250 nan 0.000 0.438 42 E N 1.192 121.393 120.200 0.002 0.000 2.072 42 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 42 E C 1.900 178.551 176.600 0.084 0.000 0.985 42 E CA 0.649 57.064 56.400 0.026 0.000 0.801 42 E CB -0.045 29.679 29.700 0.039 0.000 0.750 42 E HN 0.064 nan 8.360 nan 0.000 0.452 43 L N 0.536 121.811 121.223 0.086 0.000 2.349 43 L HA -0.143 4.195 4.340 -0.003 0.000 0.220 43 L C 0.130 177.143 176.870 0.237 0.000 1.130 43 L CA 1.613 56.532 54.840 0.132 0.000 0.791 43 L CB -1.148 40.970 42.059 0.098 0.000 0.918 43 L HN 0.453 nan 8.230 nan 0.000 0.444 44 H N -2.597 116.543 119.070 0.117 0.000 2.748 44 H HA -0.254 4.300 4.556 -0.003 0.000 0.322 44 H C -0.007 175.408 175.328 0.145 0.000 1.208 44 H CA 0.368 56.481 56.048 0.109 0.000 1.151 44 H CB -1.509 28.295 29.762 0.070 0.000 1.505 44 H HN 0.305 nan 8.280 nan 0.000 0.429 45 Y N 0.770 121.140 120.300 0.117 0.000 2.336 45 Y HA 0.429 4.977 4.550 -0.003 0.000 0.331 45 Y C 0.038 175.993 175.900 0.091 0.000 1.211 45 Y CA 0.027 58.178 58.100 0.086 0.000 1.346 45 Y CB 1.256 39.745 38.460 0.048 0.000 1.271 45 Y HN 0.244 nan 8.280 nan 0.000 0.538 46 S N 7.718 123.062 115.700 -0.594 0.000 2.776 46 S HA 0.505 4.973 4.470 -0.003 0.000 0.284 46 S C -3.026 171.055 174.600 -0.866 0.000 1.160 46 S CA -1.450 56.447 58.200 -0.506 0.000 1.051 46 S CB 0.581 63.666 63.200 -0.192 0.000 1.037 46 S HN 0.519 nan 8.310 nan 0.000 0.485 47 P HA 0.104 nan 4.420 nan 0.000 0.265 47 P C -0.567 176.590 177.300 -0.238 0.000 1.193 47 P CA 0.047 62.805 63.100 -0.571 0.000 0.765 47 P CB 0.615 32.191 31.700 -0.206 0.000 0.823 48 S N 2.122 117.757 115.700 -0.108 0.000 2.422 48 S HA 0.358 4.827 4.470 -0.003 0.000 0.283 48 S C 1.387 175.962 174.600 -0.042 0.000 1.163 48 S CA -0.149 58.016 58.200 -0.058 0.000 1.054 48 S CB -0.033 63.156 63.200 -0.018 0.000 0.967 48 S HN 0.440 nan 8.310 nan 0.000 0.499 49 A N 5.182 127.975 122.820 -0.046 0.000 2.015 49 A HA 0.046 4.364 4.320 -0.003 0.000 0.219 49 A C 1.963 179.525 177.584 -0.037 0.000 1.163 49 A CA 1.343 53.355 52.037 -0.041 0.000 0.646 49 A CB -0.644 18.334 19.000 -0.036 0.000 0.806 49 A HN 0.789 nan 8.150 nan 0.000 0.448 50 V N -0.109 119.789 119.914 -0.026 0.000 2.307 50 V HA -0.244 3.875 4.120 -0.003 0.000 0.245 50 V C 3.046 179.125 176.094 -0.025 0.000 1.045 50 V CA 1.878 64.166 62.300 -0.020 0.000 1.024 50 V CB -1.357 30.460 31.823 -0.010 0.000 0.651 50 V HN 0.600 nan 8.190 nan 0.000 0.449 51 A N 0.475 123.283 122.820 -0.020 0.000 1.851 51 A HA -0.303 4.015 4.320 -0.003 0.000 0.216 51 A C 2.409 179.971 177.584 -0.036 0.000 1.195 51 A CA 2.417 54.443 52.037 -0.018 0.000 0.622 51 A CB -0.692 18.306 19.000 -0.003 0.000 0.831 51 A HN 0.504 nan 8.150 nan 0.000 0.444 52 R N -0.213 120.261 120.500 -0.043 0.000 2.096 52 R HA -0.144 4.195 4.340 -0.003 0.000 0.240 52 R C 2.217 178.449 176.300 -0.114 0.000 1.139 52 R CA 2.103 58.161 56.100 -0.070 0.000 0.952 52 R CB -0.427 29.833 30.300 -0.066 0.000 0.854 52 R HN 0.467 nan 8.270 nan 0.000 0.436 53 S N 0.852 116.486 115.700 -0.110 0.000 2.419 53 S HA -0.114 4.354 4.470 -0.003 0.000 0.233 53 S C 1.637 176.171 174.600 -0.109 0.000 1.016 53 S CA 0.884 58.996 58.200 -0.146 0.000 0.974 53 S CB -0.248 62.899 63.200 -0.088 0.000 0.786 53 S HN 0.282 nan 8.310 nan 0.000 0.492 54 L N 1.803 122.986 121.223 -0.068 0.000 2.046 54 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 54 L C 2.098 178.937 176.870 -0.051 0.000 1.077 54 L CA 1.836 56.649 54.840 -0.045 0.000 0.747 54 L CB -0.441 41.602 42.059 -0.027 0.000 0.896 54 L HN 0.049 nan 8.230 nan 0.000 0.432 55 K N -0.657 119.705 120.400 -0.064 0.000 2.021 55 K HA -0.011 4.307 4.320 -0.003 0.000 0.205 55 K C 1.952 178.504 176.600 -0.080 0.000 1.047 55 K CA 1.638 57.889 56.287 -0.060 0.000 0.943 55 K CB -0.325 32.142 32.500 -0.055 0.000 0.725 55 K HN 0.412 nan 8.250 nan 0.000 0.439 56 V N -0.720 119.110 119.914 -0.140 0.000 3.141 56 V HA -0.006 4.112 4.120 -0.003 0.000 0.265 56 V C 0.266 176.236 176.094 -0.207 0.000 1.126 56 V CA 0.910 63.094 62.300 -0.193 0.000 1.141 56 V CB -0.939 30.687 31.823 -0.328 0.000 0.743 56 V HN 0.441 nan 8.190 nan 0.000 0.492 57 N N 1.824 120.421 118.700 -0.172 0.000 2.780 57 N HA -0.202 4.536 4.740 -0.003 0.000 0.247 57 N C -0.212 175.306 175.510 0.014 0.000 1.076 57 N CA 1.285 54.295 53.050 -0.066 0.000 0.688 57 N CB -1.731 36.761 38.487 0.009 0.000 0.957 57 N HN 1.164 nan 8.380 nan 0.000 0.551 58 H N -4.021 115.055 119.070 0.010 0.000 3.093 58 H HA 0.284 4.839 4.556 -0.001 0.000 0.312 58 H C 0.083 175.404 175.328 -0.012 0.000 1.213 58 H CA -0.160 55.894 56.048 0.010 0.000 1.366 58 H CB 0.246 30.014 29.762 0.011 0.000 1.998 58 H HN 0.068 nan 8.280 nan 0.000 0.522 59 T N -1.139 113.517 114.554 0.169 0.000 3.040 59 T HA 0.093 4.441 4.350 -0.003 0.000 0.250 59 T C 0.731 175.458 174.700 0.045 0.000 1.058 59 T CA 0.092 62.239 62.100 0.079 0.000 0.988 59 T CB -0.073 68.834 68.868 0.064 0.000 0.993 59 T HN 0.591 nan 8.240 nan 0.000 0.519 60 K N 1.544 121.953 120.400 0.014 0.000 3.150 60 K HA -0.146 4.172 4.320 -0.003 0.000 0.267 60 K C -0.355 176.130 176.600 -0.193 0.000 1.028 60 K CA 0.774 56.833 56.287 -0.380 0.000 0.753 60 K CB -2.026 30.242 32.500 -0.386 0.000 1.288 60 K HN 0.832 nan 8.250 nan 0.000 0.473 61 S N -0.513 115.242 115.700 0.093 0.000 2.536 61 S HA 0.817 5.285 4.470 -0.003 0.000 0.271 61 S C -0.494 174.257 174.600 0.252 0.000 1.134 61 S CA -1.071 57.241 58.200 0.185 0.000 0.897 61 S CB 1.604 64.861 63.200 0.094 0.000 1.094 61 S HN 0.165 nan 8.310 nan 0.000 0.473 62 I N 2.166 122.881 120.570 0.241 0.000 2.530 62 I HA 0.660 4.828 4.170 -0.003 0.000 0.297 62 I C 0.603 176.764 176.117 0.072 0.000 1.011 62 I CA -0.607 60.787 61.300 0.155 0.000 1.107 62 I CB 2.285 40.391 38.000 0.176 0.000 1.285 62 I HN 0.912 nan 8.210 nan 0.000 0.436 63 G N 5.277 114.091 108.800 0.023 0.000 2.372 63 G HA2 0.585 4.543 3.960 -0.003 0.000 0.323 63 G HA3 0.585 4.543 3.960 -0.003 0.000 0.323 63 G C -1.505 173.350 174.900 -0.074 0.000 1.152 63 G CA -0.380 44.703 45.100 -0.030 0.000 0.906 63 G HN 0.350 nan 8.290 nan 0.000 0.460 64 L N 3.388 124.540 121.223 -0.118 0.000 2.277 64 L HA 0.496 4.834 4.340 -0.003 0.000 0.284 64 L C -0.584 176.144 176.870 -0.236 0.000 1.028 64 L CA -1.310 53.435 54.840 -0.159 0.000 0.835 64 L CB 1.264 43.228 42.059 -0.157 0.000 1.215 64 L HN 0.346 nan 8.230 nan 0.000 0.425 65 L N 5.730 126.820 121.223 -0.221 0.000 2.358 65 L HA 0.634 4.972 4.340 -0.003 0.000 0.274 65 L C 0.368 177.069 176.870 -0.283 0.000 1.136 65 L CA 0.131 54.816 54.840 -0.257 0.000 0.970 65 L CB 0.046 41.998 42.059 -0.177 0.000 1.314 65 L HN 0.765 nan 8.230 nan 0.000 0.427 66 A N 2.834 125.436 122.820 -0.364 0.000 2.274 66 A HA 0.623 4.941 4.320 -0.003 0.000 0.297 66 A C 1.052 178.328 177.584 -0.513 0.000 1.191 66 A CA 0.181 51.946 52.037 -0.454 0.000 0.889 66 A CB 0.403 19.105 19.000 -0.497 0.000 1.294 66 A HN 0.646 nan 8.150 nan 0.000 0.506 67 T N 0.056 114.190 114.554 -0.699 0.000 2.988 67 T HA 0.272 4.620 4.350 -0.003 0.000 0.240 67 T C 0.623 174.728 174.700 -0.991 0.000 1.014 67 T CA 1.154 62.850 62.100 -0.674 0.000 1.155 67 T CB -0.223 68.285 68.868 -0.601 0.000 0.872 67 T HN 1.250 nan 8.240 nan 0.000 0.440 68 S N 0.086 115.174 115.700 -1.020 0.000 2.611 68 S HA 0.496 4.964 4.470 -0.003 0.000 0.268 68 S C 0.048 174.342 174.600 -0.511 0.000 1.156 68 S CA -0.141 57.460 58.200 -0.998 0.000 0.817 68 S CB 1.534 64.013 63.200 -1.202 0.000 1.122 68 S HN 0.220 nan 8.310 nan 0.000 0.466 69 S N -1.034 114.517 115.700 -0.248 0.000 2.733 69 S HA 0.253 4.721 4.470 -0.003 0.000 0.247 69 S C 0.980 175.601 174.600 0.036 0.000 1.043 69 S CA 0.121 58.267 58.200 -0.091 0.000 1.066 69 S CB 0.124 63.259 63.200 -0.108 0.000 1.045 69 S HN 0.701 nan 8.310 nan 0.000 0.586 70 E N 2.554 122.805 120.200 0.086 0.000 2.140 70 E HA 0.231 4.579 4.350 -0.003 0.000 0.191 70 E C 0.875 177.543 176.600 0.114 0.000 0.973 70 E CA 0.539 57.003 56.400 0.108 0.000 0.829 70 E CB -0.096 29.686 29.700 0.136 0.000 0.781 70 E HN 0.595 nan 8.360 nan 0.000 0.466 71 A N 1.354 124.266 122.820 0.153 0.000 2.573 71 A HA 0.186 4.505 4.320 -0.003 0.000 0.250 71 A C 1.439 179.050 177.584 0.044 0.000 1.049 71 A CA 0.776 52.867 52.037 0.089 0.000 0.767 71 A CB 0.052 19.079 19.000 0.046 0.000 0.965 71 A HN 0.362 nan 8.150 nan 0.000 0.514 72 A N 3.344 126.186 122.820 0.036 0.000 1.915 72 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 72 A C 1.938 179.530 177.584 0.012 0.000 1.198 72 A CA 2.396 54.457 52.037 0.040 0.000 0.647 72 A CB -1.094 17.948 19.000 0.071 0.000 0.825 72 A HN 1.339 nan 8.150 nan 0.000 0.456 73 Y N -0.364 119.808 120.300 -0.213 0.000 2.030 73 Y HA -0.271 4.277 4.550 -0.003 0.000 0.274 73 Y C 2.086 177.883 175.900 -0.172 0.000 1.153 73 Y CA 2.010 59.931 58.100 -0.299 0.000 1.115 73 Y CB -0.940 37.151 38.460 -0.615 0.000 0.969 73 Y HN 0.286 nan 8.280 nan 0.000 0.488 74 F N 0.135 119.966 119.950 -0.198 0.000 2.069 74 F HA -0.196 4.329 4.527 -0.002 0.000 0.298 74 F C 2.763 178.428 175.800 -0.225 0.000 1.113 74 F CA 1.255 59.086 58.000 -0.281 0.000 1.214 74 F CB -1.694 37.203 39.000 -0.171 0.000 0.978 74 F HN 0.176 nan 8.300 nan 0.000 0.474 75 A N -0.514 122.355 122.820 0.081 0.000 1.986 75 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 75 A C 2.190 179.751 177.584 -0.039 0.000 1.171 75 A CA 1.998 54.042 52.037 0.011 0.000 0.640 75 A CB -0.872 18.143 19.000 0.025 0.000 0.811 75 A HN 0.472 nan 8.150 nan 0.000 0.451 76 E N -0.733 119.427 120.200 -0.067 0.000 2.107 76 E HA -0.072 4.277 4.350 -0.003 0.000 0.191 76 E C 1.835 178.367 176.600 -0.114 0.000 0.982 76 E CA 0.825 57.176 56.400 -0.081 0.000 0.809 76 E CB -0.154 29.500 29.700 -0.077 0.000 0.756 76 E HN 0.718 nan 8.360 nan 0.000 0.459 77 I N 0.628 121.097 120.570 -0.168 0.000 2.202 77 I HA -0.267 3.902 4.170 -0.003 0.000 0.242 77 I C 2.202 178.242 176.117 -0.129 0.000 1.091 77 I CA 0.896 62.093 61.300 -0.170 0.000 1.368 77 I CB -0.115 37.748 38.000 -0.229 0.000 1.058 77 I HN 0.121 nan 8.210 nan 0.000 0.410 78 I N 0.683 121.182 120.570 -0.119 0.000 2.151 78 I HA -0.361 3.807 4.170 -0.003 0.000 0.243 78 I C 2.593 178.648 176.117 -0.103 0.000 1.080 78 I CA 1.762 62.993 61.300 -0.114 0.000 1.339 78 I CB -0.406 37.528 38.000 -0.110 0.000 1.039 78 I HN 0.299 nan 8.210 nan 0.000 0.409 79 E N 0.966 121.113 120.200 -0.088 0.000 2.209 79 E HA -0.251 4.098 4.350 -0.003 0.000 0.196 79 E C 2.110 178.654 176.600 -0.093 0.000 0.993 79 E CA 1.193 57.543 56.400 -0.083 0.000 0.819 79 E CB 0.039 29.700 29.700 -0.065 0.000 0.745 79 E HN 0.540 nan 8.360 nan 0.000 0.477 80 A N 0.216 122.978 122.820 -0.098 0.000 1.855 80 A HA -0.059 4.260 4.320 -0.003 0.000 0.213 80 A C 2.376 179.875 177.584 -0.141 0.000 1.195 80 A CA 0.977 52.953 52.037 -0.101 0.000 0.610 80 A CB -0.634 18.314 19.000 -0.087 0.000 0.837 80 A HN 0.198 nan 8.150 nan 0.000 0.444 81 V N 0.632 120.457 119.914 -0.147 0.000 2.282 81 V HA -0.286 3.832 4.120 -0.003 0.000 0.249 81 V C 2.701 178.639 176.094 -0.260 0.000 1.057 81 V CA 2.424 64.607 62.300 -0.195 0.000 1.032 81 V CB -0.638 31.104 31.823 -0.135 0.000 0.645 81 V HN 0.693 nan 8.190 nan 0.000 0.447 82 E N 0.251 120.349 120.200 -0.170 0.000 2.118 82 E HA -0.264 4.084 4.350 -0.003 0.000 0.195 82 E C 2.294 178.813 176.600 -0.135 0.000 0.992 82 E CA 1.554 57.872 56.400 -0.137 0.000 0.804 82 E CB -0.105 29.538 29.700 -0.094 0.000 0.741 82 E HN 0.582 nan 8.360 nan 0.000 0.458 83 K N 0.156 120.473 120.400 -0.138 0.000 2.063 83 K HA -0.123 4.196 4.320 -0.003 0.000 0.208 83 K C 2.061 178.592 176.600 -0.115 0.000 1.048 83 K CA 1.323 57.554 56.287 -0.093 0.000 0.928 83 K CB -0.111 32.339 32.500 -0.083 0.000 0.713 83 K HN 0.150 nan 8.250 nan 0.000 0.442 84 N N 0.697 119.212 118.700 -0.308 0.000 2.084 84 N HA -0.148 4.590 4.740 -0.003 0.000 0.190 84 N C 2.005 177.086 175.510 -0.715 0.000 1.030 84 N CA 1.189 53.917 53.050 -0.537 0.000 0.849 84 N CB -0.458 37.550 38.487 -0.797 0.000 1.012 84 N HN 0.223 nan 8.380 nan 0.000 0.423 85 C N 0.882 119.694 119.300 -0.812 0.000 2.393 85 C HA -0.166 4.292 4.460 -0.003 0.000 0.276 85 C C 2.563 177.582 174.990 0.049 0.000 1.215 85 C CA 0.371 59.203 59.018 -0.310 0.000 1.743 85 C CB -1.550 26.150 27.740 -0.067 0.000 2.044 85 C HN 0.392 nan 8.230 nan 0.000 0.464 86 F N 2.606 122.508 119.950 -0.081 0.000 2.091 86 F HA -0.273 4.253 4.527 -0.003 0.000 0.299 86 F C 2.501 178.310 175.800 0.015 0.000 1.103 86 F CA 2.430 60.421 58.000 -0.014 0.000 1.228 86 F CB -0.575 38.400 39.000 -0.042 0.000 0.984 86 F HN 0.397 nan 8.300 nan 0.000 0.477 87 Q N 0.026 119.846 119.800 0.034 0.000 2.436 87 Q HA -0.072 4.266 4.340 -0.003 0.000 0.209 87 Q C 1.187 177.168 176.000 -0.032 0.000 0.965 87 Q CA 1.421 57.198 55.803 -0.043 0.000 0.910 87 Q CB -0.461 28.324 28.738 0.079 0.000 0.980 87 Q HN 0.312 nan 8.270 nan 0.000 0.491 88 K N -0.285 120.150 120.400 0.059 0.000 2.514 88 K HA 0.343 4.661 4.320 -0.003 0.000 0.207 88 K C 0.456 177.217 176.600 0.269 0.000 1.035 88 K CA 0.405 56.810 56.287 0.196 0.000 1.113 88 K CB 0.493 33.205 32.500 0.353 0.000 0.846 88 K HN 0.375 nan 8.250 nan 0.000 0.491 89 G N 0.432 109.256 108.800 0.039 0.000 2.175 89 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.265 89 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.265 89 G C -0.246 174.656 174.900 0.004 0.000 0.979 89 G CA 0.395 45.468 45.100 -0.046 0.000 0.663 89 G HN 0.252 nan 8.290 nan 0.000 0.533 90 Y N 0.068 120.392 120.300 0.040 0.000 2.316 90 Y HA 0.643 5.192 4.550 -0.002 0.000 0.324 90 Y C 1.129 177.073 175.900 0.074 0.000 1.267 90 Y CA -0.094 58.058 58.100 0.086 0.000 1.311 90 Y CB 1.309 39.882 38.460 0.188 0.000 1.267 90 Y HN 0.016 nan 8.280 nan 0.000 0.516 91 T N 3.641 118.318 114.554 0.205 0.000 2.824 91 T HA 0.425 4.774 4.350 -0.003 0.000 0.280 91 T C -1.081 173.705 174.700 0.143 0.000 0.995 91 T CA -0.694 61.489 62.100 0.139 0.000 1.009 91 T CB 0.303 69.218 68.868 0.078 0.000 0.955 91 T HN 0.377 nan 8.240 nan 0.000 0.452 92 L N 5.732 127.012 121.223 0.096 0.000 2.295 92 L HA 0.595 4.933 4.340 -0.003 0.000 0.285 92 L C -0.884 176.002 176.870 0.026 0.000 1.035 92 L CA -0.695 54.179 54.840 0.056 0.000 0.806 92 L CB 1.067 43.137 42.059 0.018 0.000 1.214 92 L HN 0.674 nan 8.230 nan 0.000 0.426 93 I N 5.704 126.281 120.570 0.011 0.000 2.355 93 I HA 0.184 4.352 4.170 -0.003 0.000 0.288 93 I C -0.512 175.563 176.117 -0.070 0.000 0.999 93 I CA -0.678 60.617 61.300 -0.009 0.000 1.163 93 I CB 1.932 39.938 38.000 0.011 0.000 1.316 93 I HN 0.382 nan 8.210 nan 0.000 0.454 94 L N 7.095 128.264 121.223 -0.089 0.000 2.276 94 L HA 0.712 5.050 4.340 -0.003 0.000 0.286 94 L C 0.126 176.824 176.870 -0.288 0.000 1.061 94 L CA 0.145 54.887 54.840 -0.163 0.000 0.807 94 L CB 1.090 43.077 42.059 -0.120 0.000 1.177 94 L HN 0.586 nan 8.230 nan 0.000 0.429 95 G N 4.085 112.595 108.800 -0.483 0.000 2.702 95 G HA2 0.363 4.321 3.960 -0.003 0.000 0.295 95 G HA3 0.363 4.321 3.960 -0.003 0.000 0.295 95 G C -1.087 173.365 174.900 -0.746 0.000 1.446 95 G CA -0.669 43.822 45.100 -1.017 0.000 0.983 95 G HN 0.718 nan 8.290 nan 0.000 0.520 96 N N 1.325 119.746 118.700 -0.465 0.000 2.414 96 N HA 0.438 5.176 4.740 -0.003 0.000 0.256 96 N C 0.895 176.323 175.510 -0.137 0.000 1.029 96 N CA -0.327 52.488 53.050 -0.391 0.000 0.948 96 N CB 2.054 40.306 38.487 -0.392 0.000 1.102 96 N HN 0.521 nan 8.380 nan 0.000 0.496 97 A N 2.418 125.129 122.820 -0.181 0.000 2.308 97 A HA 0.083 4.402 4.320 -0.003 0.000 0.217 97 A C -0.025 177.667 177.584 0.179 0.000 1.216 97 A CA -0.462 51.631 52.037 0.093 0.000 0.864 97 A CB -0.580 18.445 19.000 0.043 0.000 0.902 97 A HN 1.017 nan 8.150 nan 0.000 0.499 98 W N -0.756 120.536 121.300 -0.012 0.000 5.950 98 W HA -0.286 4.372 4.660 -0.003 0.000 0.383 98 W C 0.574 177.093 176.519 0.001 0.000 1.418 98 W CA 0.762 58.107 57.345 0.000 0.000 0.994 98 W CB -2.349 27.124 29.460 0.022 0.000 2.552 98 W HN 0.645 nan 8.180 nan 0.000 1.551 99 N N -0.792 117.963 118.700 0.091 0.000 2.725 99 N HA -0.290 4.448 4.740 -0.003 0.000 0.249 99 N C -0.499 175.065 175.510 0.090 0.000 1.103 99 N CA 1.519 54.605 53.050 0.061 0.000 0.707 99 N CB -0.856 37.682 38.487 0.085 0.000 1.043 99 N HN 0.512 nan 8.380 nan 0.000 0.553 100 N N 0.155 118.924 118.700 0.115 0.000 2.446 100 N HA 0.287 5.025 4.740 -0.003 0.000 0.265 100 N C 0.790 176.343 175.510 0.073 0.000 0.975 100 N CA -0.762 52.349 53.050 0.101 0.000 0.928 100 N CB 0.688 39.252 38.487 0.128 0.000 1.160 100 N HN 0.013 nan 8.380 nan 0.000 0.495 101 L N 2.978 124.234 121.223 0.055 0.000 1.997 101 L HA -0.156 4.182 4.340 -0.003 0.000 0.216 101 L C 1.741 178.643 176.870 0.053 0.000 1.074 101 L CA 1.904 56.774 54.840 0.050 0.000 0.763 101 L CB -0.736 41.352 42.059 0.048 0.000 0.890 101 L HN 0.677 nan 8.230 nan 0.000 0.434 102 E N -0.409 119.820 120.200 0.048 0.000 2.058 102 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 102 E C 2.280 178.902 176.600 0.036 0.000 0.997 102 E CA 1.381 57.803 56.400 0.037 0.000 0.801 102 E CB -0.283 29.433 29.700 0.026 0.000 0.746 102 E HN 0.409 nan 8.360 nan 0.000 0.450 103 K N 0.817 121.251 120.400 0.057 0.000 2.097 103 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 103 K C 2.287 178.956 176.600 0.115 0.000 1.049 103 K CA 1.286 57.620 56.287 0.078 0.000 0.933 103 K CB 0.028 32.624 32.500 0.160 0.000 0.717 103 K HN 0.111 nan 8.250 nan 0.000 0.442 104 Q N -0.331 119.528 119.800 0.099 0.000 2.016 104 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 104 Q C 2.121 178.161 176.000 0.068 0.000 0.978 104 Q CA 1.874 57.728 55.803 0.085 0.000 0.833 104 Q CB -0.244 28.520 28.738 0.043 0.000 0.895 104 Q HN 0.323 nan 8.270 nan 0.000 0.427 105 R N 0.799 121.334 120.500 0.059 0.000 2.105 105 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 105 R C 2.098 178.424 176.300 0.043 0.000 1.135 105 R CA 1.551 57.688 56.100 0.061 0.000 0.967 105 R CB -0.467 29.876 30.300 0.070 0.000 0.861 105 R HN 0.181 nan 8.270 nan 0.000 0.442 106 A N 0.352 123.179 122.820 0.012 0.000 1.855 106 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 106 A C 1.971 179.528 177.584 -0.044 0.000 1.191 106 A CA 1.158 53.167 52.037 -0.046 0.000 0.613 106 A CB -0.892 18.027 19.000 -0.135 0.000 0.829 106 A HN 0.483 nan 8.150 nan 0.000 0.442 107 Y N -0.812 119.478 120.300 -0.016 0.000 2.224 107 Y HA -0.131 4.417 4.550 -0.003 0.000 0.289 107 Y C 2.239 178.095 175.900 -0.074 0.000 1.146 107 Y CA 1.079 59.157 58.100 -0.035 0.000 1.182 107 Y CB -0.446 37.988 38.460 -0.044 0.000 0.983 107 Y HN 0.228 nan 8.280 nan 0.000 0.524 108 L N -0.425 120.831 121.223 0.054 0.000 2.042 108 L HA -0.230 4.109 4.340 -0.003 0.000 0.210 108 L C 2.706 179.481 176.870 -0.159 0.000 1.076 108 L CA 2.228 56.967 54.840 -0.168 0.000 0.749 108 L CB -1.444 40.433 42.059 -0.304 0.000 0.893 108 L HN 0.345 nan 8.230 nan 0.000 0.432 109 S N -1.035 114.659 115.700 -0.009 0.000 2.355 109 S HA -0.227 4.242 4.470 -0.003 0.000 0.222 109 S C 2.036 176.688 174.600 0.086 0.000 1.031 109 S CA 1.437 59.695 58.200 0.097 0.000 0.993 109 S CB -0.315 62.955 63.200 0.116 0.000 0.859 109 S HN 0.442 nan 8.310 nan 0.000 0.453 110 M N 0.524 120.162 119.600 0.062 0.000 2.149 110 M HA -0.099 4.380 4.480 -0.003 0.000 0.261 110 M C 2.536 178.886 176.300 0.082 0.000 1.064 110 M CA 1.633 56.973 55.300 0.067 0.000 1.102 110 M CB -0.732 31.905 32.600 0.062 0.000 1.369 110 M HN 0.405 nan 8.290 nan 0.000 0.408 111 M N 0.189 119.836 119.600 0.078 0.000 2.067 111 M HA -0.134 4.344 4.480 -0.003 0.000 0.260 111 M C 2.635 178.974 176.300 0.066 0.000 1.069 111 M CA 1.810 57.144 55.300 0.057 0.000 1.117 111 M CB -0.690 31.917 32.600 0.011 0.000 1.334 111 M HN 0.391 nan 8.290 nan 0.000 0.407 112 A N 0.296 123.166 122.820 0.084 0.000 1.883 112 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 112 A C 1.999 179.678 177.584 0.158 0.000 1.186 112 A CA 1.758 53.900 52.037 0.175 0.000 0.624 112 A CB -0.852 18.361 19.000 0.355 0.000 0.822 112 A HN 0.600 nan 8.150 nan 0.000 0.444 113 Q N -0.473 119.405 119.800 0.130 0.000 2.084 113 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 113 Q C 1.630 177.678 176.000 0.080 0.000 0.978 113 Q CA 1.369 57.232 55.803 0.099 0.000 0.844 113 Q CB -0.210 28.576 28.738 0.080 0.000 0.898 113 Q HN 0.521 nan 8.270 nan 0.000 0.426 114 K N 0.541 120.986 120.400 0.075 0.000 2.555 114 K HA -0.003 4.315 4.320 -0.003 0.000 0.193 114 K C -0.144 176.497 176.600 0.069 0.000 1.032 114 K CA 0.141 56.467 56.287 0.064 0.000 1.004 114 K CB 0.232 32.769 32.500 0.062 0.000 0.804 114 K HN 0.123 nan 8.250 nan 0.000 0.496 115 R N 0.409 120.961 120.500 0.086 0.000 3.146 115 R HA -0.123 4.215 4.340 -0.003 0.000 0.250 115 R C -0.073 176.281 176.300 0.089 0.000 0.912 115 R CA 0.534 56.691 56.100 0.095 0.000 0.633 115 R CB -2.784 27.566 30.300 0.082 0.000 1.180 115 R HN 0.166 nan 8.270 nan 0.000 0.464 116 V N -1.765 118.198 119.914 0.082 0.000 2.715 116 V HA 0.129 4.247 4.120 -0.003 0.000 0.299 116 V C 1.615 177.764 176.094 0.092 0.000 1.054 116 V CA -0.233 62.117 62.300 0.083 0.000 1.077 116 V CB 1.146 33.005 31.823 0.060 0.000 0.972 116 V HN 0.148 nan 8.190 nan 0.000 0.484 117 D N 2.943 123.417 120.400 0.124 0.000 2.219 117 D HA 0.175 4.813 4.640 -0.003 0.000 0.205 117 D C 0.823 177.162 176.300 0.065 0.000 0.970 117 D CA 1.900 55.975 54.000 0.124 0.000 0.851 117 D CB 0.246 41.168 40.800 0.202 0.000 0.943 117 D HN 1.000 nan 8.370 nan 0.000 0.488 118 G N -0.825 107.999 108.800 0.041 0.000 2.601 118 G HA2 0.523 4.481 3.960 -0.003 0.000 0.291 118 G HA3 0.523 4.481 3.960 -0.003 0.000 0.291 118 G C -1.836 173.050 174.900 -0.025 0.000 1.456 118 G CA -0.699 44.391 45.100 -0.017 0.000 0.804 118 G HN 0.031 nan 8.290 nan 0.000 0.499 119 L N 0.753 121.944 121.223 -0.052 0.000 2.356 119 L HA 0.491 4.829 4.340 -0.003 0.000 0.277 119 L C -0.990 175.828 176.870 -0.087 0.000 0.996 119 L CA -0.976 53.824 54.840 -0.067 0.000 0.822 119 L CB 1.871 43.883 42.059 -0.078 0.000 1.256 119 L HN 0.260 nan 8.230 nan 0.000 0.413 120 L N 4.800 125.970 121.223 -0.088 0.000 2.272 120 L HA 0.448 4.786 4.340 -0.003 0.000 0.289 120 L C -0.153 176.636 176.870 -0.136 0.000 1.032 120 L CA -0.270 54.507 54.840 -0.105 0.000 0.810 120 L CB 1.650 43.664 42.059 -0.075 0.000 1.205 120 L HN 0.165 nan 8.230 nan 0.000 0.422 121 V N 5.615 125.432 119.914 -0.162 0.000 2.435 121 V HA 0.553 4.671 4.120 -0.003 0.000 0.290 121 V C 0.144 176.144 176.094 -0.157 0.000 1.030 121 V CA -0.494 61.712 62.300 -0.156 0.000 0.881 121 V CB 1.618 33.354 31.823 -0.145 0.000 0.983 121 V HN 0.817 nan 8.190 nan 0.000 0.445 122 M N 4.927 124.439 119.600 -0.148 0.000 2.769 122 M HA 0.306 4.784 4.480 -0.003 0.000 0.309 122 M C -0.328 175.858 176.300 -0.190 0.000 1.427 122 M CA -0.171 55.044 55.300 -0.142 0.000 0.657 122 M CB 0.517 32.987 32.600 -0.218 0.000 1.947 122 M HN 0.660 nan 8.290 nan 0.000 0.396 123 C N 0.124 119.357 119.300 -0.113 0.000 2.697 123 C HA 0.295 4.753 4.460 -0.003 0.000 0.267 123 C C 1.781 176.606 174.990 -0.276 0.000 1.278 123 C CA 0.693 59.534 59.018 -0.294 0.000 1.708 123 C CB -1.015 26.438 27.740 -0.478 0.000 1.860 123 C HN 1.064 nan 8.230 nan 0.000 0.589 124 S N 0.281 115.967 115.700 -0.024 0.000 2.260 124 S HA -0.242 4.226 4.470 -0.003 0.000 0.243 124 S C -0.016 174.669 174.600 0.141 0.000 1.065 124 S CA 1.802 60.080 58.200 0.131 0.000 2.199 124 S CB -0.820 62.446 63.200 0.110 0.000 1.307 124 S HN 0.821 nan 8.310 nan 0.000 0.497 125 E N 0.296 120.446 120.200 -0.083 0.000 2.191 125 E HA 0.528 4.876 4.350 -0.003 0.000 0.274 125 E C -1.422 175.007 176.600 -0.284 0.000 0.948 125 E CA -0.278 56.118 56.400 -0.008 0.000 0.802 125 E CB 0.990 30.716 29.700 0.044 0.000 1.137 125 E HN 0.470 nan 8.360 nan 0.000 0.397 126 Y N 1.930 122.336 120.300 0.176 0.000 2.658 126 Y HA 0.226 4.774 4.550 -0.003 0.000 0.362 126 Y C -2.099 173.874 175.900 0.122 0.000 1.017 126 Y CA -2.319 55.898 58.100 0.195 0.000 1.134 126 Y CB 0.411 39.067 38.460 0.326 0.000 1.144 126 Y HN 0.381 nan 8.280 nan 0.000 0.655 127 P HA 0.027 nan 4.420 nan 0.000 0.272 127 P C 0.915 178.301 177.300 0.143 0.000 1.230 127 P CA -0.030 63.144 63.100 0.124 0.000 0.788 127 P CB 1.539 33.288 31.700 0.081 0.000 0.949 128 E N 1.642 121.908 120.200 0.109 0.000 2.065 128 E HA -0.175 4.173 4.350 -0.003 0.000 0.201 128 E C -0.738 175.932 176.600 0.118 0.000 1.016 128 E CA 2.171 58.635 56.400 0.107 0.000 0.818 128 E CB -1.947 27.797 29.700 0.074 0.000 0.749 128 E HN 0.408 nan 8.360 nan 0.000 0.453 129 P HA -0.165 nan 4.420 nan 0.000 0.217 129 P C 1.744 179.116 177.300 0.120 0.000 1.151 129 P CA 1.015 64.171 63.100 0.093 0.000 0.849 129 P CB -0.139 31.605 31.700 0.074 0.000 0.787 130 L N -1.561 119.744 121.223 0.137 0.000 2.131 130 L HA -0.083 4.256 4.340 -0.003 0.000 0.206 130 L C 1.956 178.980 176.870 0.257 0.000 1.087 130 L CA 1.353 56.291 54.840 0.163 0.000 0.767 130 L CB -0.820 41.311 42.059 0.120 0.000 0.917 130 L HN -0.044 nan 8.230 nan 0.000 0.441 131 L N 0.490 121.885 121.223 0.287 0.000 2.131 131 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 131 L C 2.799 179.849 176.870 0.301 0.000 1.092 131 L CA 1.857 56.914 54.840 0.362 0.000 0.759 131 L CB -1.167 41.066 42.059 0.291 0.000 0.903 131 L HN 0.262 nan 8.230 nan 0.000 0.435 132 A N -1.268 121.668 122.820 0.193 0.000 1.855 132 A HA -0.210 4.109 4.320 -0.003 0.000 0.215 132 A C 2.301 179.960 177.584 0.125 0.000 1.191 132 A CA 1.745 53.855 52.037 0.120 0.000 0.613 132 A CB -0.438 18.616 19.000 0.090 0.000 0.829 132 A HN 0.350 nan 8.150 nan 0.000 0.442 133 M N -0.601 119.100 119.600 0.168 0.000 2.149 133 M HA -0.133 4.346 4.480 -0.003 0.000 0.261 133 M C 2.128 178.615 176.300 0.312 0.000 1.064 133 M CA 1.308 56.740 55.300 0.220 0.000 1.102 133 M CB -0.567 32.151 32.600 0.198 0.000 1.369 133 M HN 0.395 nan 8.290 nan 0.000 0.408 134 L N -0.408 120.995 121.223 0.300 0.000 2.046 134 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 134 L C 2.439 179.486 176.870 0.294 0.000 1.077 134 L CA 1.348 56.418 54.840 0.384 0.000 0.747 134 L CB -0.641 41.723 42.059 0.508 0.000 0.896 134 L HN 0.361 nan 8.230 nan 0.000 0.432 135 E N 0.391 120.539 120.200 -0.087 0.000 2.153 135 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 135 E C 1.873 178.305 176.600 -0.279 0.000 0.988 135 E CA 0.925 56.866 56.400 -0.764 0.000 0.811 135 E CB 0.084 29.281 29.700 -0.839 0.000 0.746 135 E HN 0.456 nan 8.360 nan 0.000 0.466 136 E N -0.795 119.359 120.200 -0.077 0.000 2.396 136 E HA -0.185 4.164 4.350 -0.003 0.000 0.200 136 E C 0.188 176.630 176.600 -0.264 0.000 1.023 136 E CA 0.703 57.006 56.400 -0.162 0.000 0.857 136 E CB 0.087 29.676 29.700 -0.185 0.000 0.775 136 E HN 0.427 nan 8.360 nan 0.000 0.525 137 Y N -0.263 120.055 120.300 0.030 0.000 2.696 137 Y HA 0.181 4.729 4.550 -0.003 0.000 0.260 137 Y C 1.242 177.102 175.900 -0.067 0.000 1.165 137 Y CA -0.469 57.628 58.100 -0.005 0.000 1.189 137 Y CB 0.198 38.615 38.460 -0.071 0.000 1.180 137 Y HN -0.026 nan 8.280 nan 0.000 0.538 138 R N -0.126 120.439 120.500 0.108 0.000 2.261 138 R HA -0.231 4.107 4.340 -0.003 0.000 0.236 138 R C 1.669 178.050 176.300 0.136 0.000 1.141 138 R CA 1.871 58.062 56.100 0.151 0.000 1.001 138 R CB -0.994 29.341 30.300 0.059 0.000 0.866 138 R HN 0.548 nan 8.270 nan 0.000 0.468 139 H N 1.503 120.625 119.070 0.086 0.000 2.387 139 H HA 0.015 4.570 4.556 -0.003 0.000 0.299 139 H C 0.449 175.837 175.328 0.099 0.000 1.090 139 H CA 0.423 56.514 56.048 0.072 0.000 1.332 139 H CB -0.332 29.451 29.762 0.035 0.000 1.386 139 H HN 0.129 nan 8.280 nan 0.000 0.516 140 I N 3.867 124.210 120.570 -0.377 0.000 2.474 140 I HA 0.154 4.322 4.170 -0.003 0.000 0.287 140 I C -2.113 173.980 176.117 -0.039 0.000 1.048 140 I CA -2.228 58.970 61.300 -0.170 0.000 1.383 140 I CB 0.945 38.839 38.000 -0.177 0.000 1.412 140 I HN 0.056 nan 8.210 nan 0.000 0.531 141 P HA 0.204 nan 4.420 nan 0.000 0.271 141 P C -0.830 176.449 177.300 -0.035 0.000 1.226 141 P CA -0.217 62.875 63.100 -0.012 0.000 0.765 141 P CB 0.548 32.233 31.700 -0.025 0.000 0.835 142 M N 2.588 122.166 119.600 -0.036 0.000 2.569 142 M HA 0.689 5.167 4.480 -0.003 0.000 0.279 142 M C -1.892 174.335 176.300 -0.120 0.000 1.253 142 M CA -1.269 53.988 55.300 -0.073 0.000 0.867 142 M CB 2.655 35.224 32.600 -0.050 0.000 1.727 142 M HN 0.095 nan 8.290 nan 0.000 0.467 143 V N 2.399 122.219 119.914 -0.157 0.000 2.686 143 V HA 0.746 4.865 4.120 -0.003 0.000 0.306 143 V C -1.629 174.294 176.094 -0.284 0.000 1.065 143 V CA -0.517 61.659 62.300 -0.207 0.000 0.894 143 V CB 1.973 33.699 31.823 -0.161 0.000 1.004 143 V HN 0.969 nan 8.190 nan 0.000 0.424 144 V N 7.999 127.645 119.914 -0.447 0.000 2.407 144 V HA 0.463 4.581 4.120 -0.003 0.000 0.278 144 V C 0.662 176.488 176.094 -0.447 0.000 1.037 144 V CA -0.145 61.787 62.300 -0.613 0.000 0.900 144 V CB 1.480 32.560 31.823 -1.239 0.000 0.983 144 V HN 1.003 nan 8.190 nan 0.000 0.459 145 M N 3.462 122.877 119.600 -0.307 0.000 2.428 145 M HA 0.376 4.854 4.480 -0.003 0.000 0.239 145 M C 0.147 176.378 176.300 -0.115 0.000 1.121 145 M CA 0.217 55.410 55.300 -0.179 0.000 1.019 145 M CB -0.169 32.355 32.600 -0.128 0.000 1.485 145 M HN 0.788 nan 8.290 nan 0.000 0.484 146 D N -1.184 119.119 120.400 -0.161 0.000 2.673 146 D HA 0.099 4.737 4.640 -0.003 0.000 0.278 146 D C -0.634 175.752 176.300 0.143 0.000 1.393 146 D CA -0.303 53.709 54.000 0.020 0.000 0.805 146 D CB -0.004 40.872 40.800 0.127 0.000 1.110 146 D HN 0.087 nan 8.370 nan 0.000 0.476 147 W N -0.000 121.262 121.300 -0.063 0.000 2.485 147 W HA 0.684 5.342 4.660 -0.003 0.000 0.364 147 W C 1.425 177.920 176.519 -0.040 0.000 1.171 147 W CA -0.858 56.431 57.345 -0.093 0.000 1.304 147 W CB 1.503 30.846 29.460 -0.195 0.000 1.335 147 W HN -0.013 nan 8.180 nan 0.000 0.643 148 G N -0.399 108.523 108.800 0.204 0.000 2.784 148 G HA2 0.040 3.998 3.960 -0.003 0.000 0.208 148 G HA3 0.040 3.998 3.960 -0.003 0.000 0.208 148 G C 0.028 174.968 174.900 0.066 0.000 1.120 148 G CA 0.071 45.241 45.100 0.116 0.000 0.774 148 G HN 0.335 nan 8.290 nan 0.000 0.528 149 E N -0.175 120.047 120.200 0.038 0.000 2.369 149 E HA 0.598 4.946 4.350 -0.003 0.000 0.270 149 E C -1.138 175.451 176.600 -0.018 0.000 0.909 149 E CA -1.145 55.243 56.400 -0.020 0.000 0.775 149 E CB 1.652 31.303 29.700 -0.082 0.000 1.270 149 E HN -0.010 nan 8.360 nan 0.000 0.445 150 A N 2.522 125.335 122.820 -0.011 0.000 2.655 150 A HA 0.118 4.436 4.320 -0.003 0.000 0.297 150 A C 0.786 178.242 177.584 -0.213 0.000 1.461 150 A CA -0.264 51.792 52.037 0.032 0.000 1.146 150 A CB -0.255 18.764 19.000 0.032 0.000 1.108 150 A HN 0.578 nan 8.150 nan 0.000 0.550 151 K N 1.220 121.188 120.400 -0.721 0.000 2.209 151 K HA 0.062 4.380 4.320 -0.003 0.000 0.204 151 K C 0.720 177.011 176.600 -0.515 0.000 1.048 151 K CA 1.613 57.269 56.287 -1.051 0.000 0.940 151 K CB -0.014 31.052 32.500 -2.390 0.000 0.729 151 K HN 0.843 nan 8.250 nan 0.000 0.451 152 A N -0.186 122.490 122.820 -0.241 0.000 2.594 152 A HA 0.282 4.600 4.320 -0.003 0.000 0.291 152 A C -0.513 177.043 177.584 -0.047 0.000 1.105 152 A CA -0.458 51.535 52.037 -0.073 0.000 0.694 152 A CB 0.947 19.887 19.000 -0.100 0.000 1.291 152 A HN 0.179 nan 8.150 nan 0.000 0.410 153 D N -0.294 120.140 120.400 0.057 0.000 2.333 153 D HA -0.052 4.587 4.640 -0.003 0.000 0.208 153 D C 0.776 177.151 176.300 0.124 0.000 0.984 153 D CA 0.985 55.037 54.000 0.087 0.000 0.873 153 D CB -0.255 40.620 40.800 0.125 0.000 0.935 153 D HN 0.546 nan 8.370 nan 0.000 0.521 154 F N 1.365 121.363 119.950 0.080 0.000 2.663 154 F HA 0.461 4.986 4.527 -0.003 0.000 0.299 154 F C -0.305 175.531 175.800 0.059 0.000 1.143 154 F CA -0.590 57.450 58.000 0.068 0.000 1.387 154 F CB -0.260 38.785 39.000 0.075 0.000 1.019 154 F HN -0.320 nan 8.300 nan 0.000 0.523 155 T N -1.710 112.708 114.554 -0.227 0.000 2.821 155 T HA 0.285 4.634 4.350 -0.003 0.000 0.306 155 T C -1.329 173.289 174.700 -0.137 0.000 1.313 155 T CA -0.918 61.052 62.100 -0.217 0.000 1.012 155 T CB 2.080 70.708 68.868 -0.400 0.000 1.298 155 T HN -0.148 nan 8.240 nan 0.000 0.502 156 D N 0.440 120.760 120.400 -0.134 0.000 2.388 156 D HA 0.748 5.386 4.640 -0.003 0.000 0.254 156 D C -0.430 175.784 176.300 -0.142 0.000 1.111 156 D CA -0.173 53.764 54.000 -0.106 0.000 0.993 156 D CB 1.370 42.112 40.800 -0.097 0.000 1.118 156 D HN 0.868 nan 8.370 nan 0.000 0.502 157 A N 0.169 122.932 122.820 -0.095 0.000 2.517 157 A HA 0.511 4.829 4.320 -0.003 0.000 0.297 157 A C -1.394 176.153 177.584 -0.062 0.000 1.050 157 A CA -0.742 51.235 52.037 -0.100 0.000 0.694 157 A CB 1.479 20.481 19.000 0.002 0.000 1.277 157 A HN 0.337 nan 8.150 nan 0.000 0.400 158 V N 3.556 123.423 119.914 -0.077 0.000 2.384 158 V HA 0.803 4.921 4.120 -0.003 0.000 0.287 158 V C -0.620 175.460 176.094 -0.022 0.000 1.020 158 V CA -0.538 61.734 62.300 -0.047 0.000 0.850 158 V CB 0.808 32.599 31.823 -0.054 0.000 0.987 158 V HN 1.216 nan 8.190 nan 0.000 0.436 159 I N 3.897 124.460 120.570 -0.012 0.000 2.377 159 I HA 0.666 4.835 4.170 -0.003 0.000 0.293 159 I C 0.613 176.715 176.117 -0.024 0.000 0.987 159 I CA -0.213 61.091 61.300 0.007 0.000 1.185 159 I CB 1.871 39.882 38.000 0.019 0.000 1.341 159 I HN 0.634 nan 8.210 nan 0.000 0.455 160 D N 3.463 123.873 120.400 0.017 0.000 2.349 160 D HA -0.072 4.566 4.640 -0.003 0.000 0.215 160 D C 0.149 176.470 176.300 0.035 0.000 1.016 160 D CA 0.175 54.190 54.000 0.025 0.000 0.870 160 D CB -0.371 40.477 40.800 0.081 0.000 0.917 160 D HN 0.690 nan 8.370 nan 0.000 0.524 161 N N -0.126 118.600 118.700 0.043 0.000 2.740 161 N HA -0.194 4.545 4.740 -0.003 0.000 0.248 161 N C 0.836 176.477 175.510 0.220 0.000 1.062 161 N CA 0.725 53.840 53.050 0.108 0.000 0.704 161 N CB -1.236 37.268 38.487 0.029 0.000 0.968 161 N HN 0.469 nan 8.380 nan 0.000 0.547 162 A N -0.577 122.370 122.820 0.213 0.000 2.070 162 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 162 A C 1.865 179.628 177.584 0.298 0.000 1.159 162 A CA 1.277 53.453 52.037 0.230 0.000 0.656 162 A CB -0.368 18.706 19.000 0.124 0.000 0.800 162 A HN 0.455 nan 8.150 nan 0.000 0.453 163 F N 0.647 120.690 119.950 0.156 0.000 2.128 163 F HA -0.067 4.458 4.527 -0.003 0.000 0.295 163 F C 2.180 178.100 175.800 0.200 0.000 1.100 163 F CA 1.839 59.937 58.000 0.164 0.000 1.260 163 F CB -0.219 38.844 39.000 0.105 0.000 1.009 163 F HN 0.406 nan 8.300 nan 0.000 0.476 164 E N -0.029 120.460 120.200 0.482 0.000 2.118 164 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 164 E C 2.374 179.136 176.600 0.271 0.000 0.992 164 E CA 1.366 57.980 56.400 0.357 0.000 0.804 164 E CB -0.722 29.173 29.700 0.326 0.000 0.741 164 E HN 0.531 nan 8.360 nan 0.000 0.458 165 G N 0.253 109.227 108.800 0.290 0.000 2.402 165 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.216 165 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.216 165 G C 1.561 176.606 174.900 0.243 0.000 1.162 165 G CA 0.677 45.935 45.100 0.264 0.000 0.777 165 G HN 0.426 nan 8.290 nan 0.000 0.539 166 G N -0.066 108.910 108.800 0.293 0.000 2.446 166 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 166 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 166 G C 1.651 176.555 174.900 0.008 0.000 1.168 166 G CA 1.133 46.348 45.100 0.192 0.000 0.771 166 G HN 0.423 nan 8.290 nan 0.000 0.551 167 Y N 0.994 121.192 120.300 -0.170 0.000 2.181 167 Y HA -0.066 4.482 4.550 -0.003 0.000 0.288 167 Y C 2.954 178.782 175.900 -0.120 0.000 1.146 167 Y CA 1.789 59.772 58.100 -0.195 0.000 1.164 167 Y CB -0.108 38.248 38.460 -0.175 0.000 0.982 167 Y HN 0.150 nan 8.280 nan 0.000 0.515 168 M N -0.581 119.045 119.600 0.044 0.000 2.086 168 M HA -0.225 4.253 4.480 -0.003 0.000 0.261 168 M C 2.518 178.731 176.300 -0.146 0.000 1.067 168 M CA 1.671 56.950 55.300 -0.037 0.000 1.116 168 M CB -0.724 31.874 32.600 -0.003 0.000 1.348 168 M HN 0.396 nan 8.290 nan 0.000 0.407 169 A N 0.941 123.637 122.820 -0.207 0.000 1.873 169 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 169 A C 2.383 179.845 177.584 -0.203 0.000 1.193 169 A CA 2.227 54.087 52.037 -0.296 0.000 0.629 169 A CB -1.720 16.829 19.000 -0.752 0.000 0.826 169 A HN 0.551 nan 8.150 nan 0.000 0.447 170 G N -0.754 107.881 108.800 -0.275 0.000 2.459 170 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 170 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 170 G C 1.682 176.381 174.900 -0.336 0.000 1.183 170 G CA 0.952 45.793 45.100 -0.432 0.000 0.776 170 G HN 0.401 nan 8.290 nan 0.000 0.552 171 R N -0.477 119.778 120.500 -0.408 0.000 2.096 171 R HA -0.151 4.187 4.340 -0.003 0.000 0.240 171 R C 2.212 178.448 176.300 -0.106 0.000 1.139 171 R CA 1.498 57.414 56.100 -0.305 0.000 0.952 171 R CB -1.272 28.835 30.300 -0.321 0.000 0.854 171 R HN 0.554 nan 8.270 nan 0.000 0.436 172 Y N 1.526 121.727 120.300 -0.165 0.000 2.128 172 Y HA -0.180 4.368 4.550 -0.003 0.000 0.284 172 Y C 2.297 178.175 175.900 -0.037 0.000 1.154 172 Y CA 1.514 59.563 58.100 -0.086 0.000 1.149 172 Y CB -0.420 37.992 38.460 -0.081 0.000 0.976 172 Y HN -0.053 nan 8.280 nan 0.000 0.505 173 L N -0.571 120.673 121.223 0.035 0.000 2.017 173 L HA -0.258 4.080 4.340 -0.003 0.000 0.208 173 L C 2.443 179.323 176.870 0.018 0.000 1.073 173 L CA 1.650 56.506 54.840 0.026 0.000 0.745 173 L CB -0.678 41.406 42.059 0.042 0.000 0.894 173 L HN 0.270 nan 8.230 nan 0.000 0.432 174 I N -0.156 120.377 120.570 -0.062 0.000 2.286 174 I HA -0.274 3.894 4.170 -0.003 0.000 0.248 174 I C 2.241 178.308 176.117 -0.085 0.000 1.115 174 I CA 1.359 62.610 61.300 -0.082 0.000 1.392 174 I CB -0.187 37.727 38.000 -0.142 0.000 1.065 174 I HN 0.304 nan 8.210 nan 0.000 0.418 175 E N 0.058 120.187 120.200 -0.119 0.000 2.427 175 E HA -0.077 4.271 4.350 -0.003 0.000 0.196 175 E C 1.872 178.379 176.600 -0.154 0.000 1.028 175 E CA 0.209 56.535 56.400 -0.122 0.000 0.864 175 E CB 0.166 29.797 29.700 -0.114 0.000 0.813 175 E HN 0.304 nan 8.360 nan 0.000 0.514 176 R N -0.515 119.872 120.500 -0.189 0.000 2.280 176 R HA 0.070 4.409 4.340 -0.003 0.000 0.195 176 R C 1.124 177.344 176.300 -0.134 0.000 0.935 176 R CA 0.788 56.780 56.100 -0.180 0.000 1.033 176 R CB 1.044 31.206 30.300 -0.230 0.000 0.964 176 R HN 0.305 nan 8.270 nan 0.000 0.489 177 G N 0.597 109.340 108.800 -0.094 0.000 2.183 177 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.168 177 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.168 177 G C -0.107 174.743 174.900 -0.083 0.000 1.008 177 G CA -0.520 44.532 45.100 -0.079 0.000 0.677 177 G HN 0.324 nan 8.290 nan 0.000 0.498 178 H N -0.055 119.058 119.070 0.072 0.000 2.482 178 H HA 0.601 5.156 4.556 -0.003 0.000 0.344 178 H C 0.999 176.325 175.328 -0.004 0.000 1.151 178 H CA -0.079 56.020 56.048 0.085 0.000 1.300 178 H CB 1.261 31.047 29.762 0.041 0.000 1.494 178 H HN 0.239 nan 8.280 nan 0.000 0.542 179 R N 0.575 121.161 120.500 0.143 0.000 2.551 179 R HA 0.092 4.430 4.340 -0.003 0.000 0.316 179 R C -0.391 175.986 176.300 0.127 0.000 0.934 179 R CA 0.019 56.108 56.100 -0.019 0.000 1.117 179 R CB 1.048 31.128 30.300 -0.366 0.000 1.626 179 R HN 0.600 nan 8.270 nan 0.000 0.513 180 E N 1.778 122.112 120.200 0.223 0.000 2.256 180 E HA 0.376 4.724 4.350 -0.003 0.000 0.243 180 E C -0.989 175.679 176.600 0.112 0.000 0.925 180 E CA -0.136 56.445 56.400 0.302 0.000 0.748 180 E CB 1.337 31.234 29.700 0.328 0.000 1.206 180 E HN 0.066 nan 8.360 nan 0.000 0.428 181 I N 1.260 121.938 120.570 0.180 0.000 2.646 181 I HA 0.564 4.732 4.170 -0.003 0.000 0.299 181 I C 0.544 176.739 176.117 0.130 0.000 1.036 181 I CA -0.784 60.570 61.300 0.090 0.000 1.074 181 I CB 2.175 40.307 38.000 0.221 0.000 1.258 181 I HN 0.381 nan 8.210 nan 0.000 0.430 182 G N 2.987 111.757 108.800 -0.050 0.000 2.600 182 G HA2 0.713 4.671 3.960 -0.003 0.000 0.303 182 G HA3 0.713 4.671 3.960 -0.003 0.000 0.303 182 G C -1.782 173.093 174.900 -0.041 0.000 1.253 182 G CA -0.671 44.416 45.100 -0.022 0.000 0.974 182 G HN 0.466 nan 8.290 nan 0.000 0.483 183 V N 0.169 120.046 119.914 -0.063 0.000 2.808 183 V HA 0.656 4.774 4.120 -0.003 0.000 0.308 183 V C -1.319 174.642 176.094 -0.222 0.000 1.099 183 V CA -0.897 61.275 62.300 -0.213 0.000 0.920 183 V CB 1.786 33.417 31.823 -0.320 0.000 1.014 183 V HN 0.620 nan 8.190 nan 0.000 0.425 184 I N 9.134 129.505 120.570 -0.332 0.000 2.428 184 I HA 0.449 4.617 4.170 -0.003 0.000 0.279 184 I C -2.372 173.505 176.117 -0.402 0.000 1.040 184 I CA -1.669 59.455 61.300 -0.294 0.000 1.171 184 I CB 1.845 39.695 38.000 -0.250 0.000 1.312 184 I HN 0.508 nan 8.210 nan 0.000 0.470 185 P HA 0.297 nan 4.420 nan 0.000 0.281 185 P C 0.110 177.148 177.300 -0.437 0.000 1.264 185 P CA -0.195 62.680 63.100 -0.375 0.000 0.824 185 P CB 1.283 32.844 31.700 -0.231 0.000 1.092 186 G N 0.557 109.008 108.800 -0.582 0.000 2.588 186 G HA2 0.424 4.382 3.960 -0.003 0.000 0.281 186 G HA3 0.424 4.382 3.960 -0.003 0.000 0.281 186 G C -2.574 172.065 174.900 -0.435 0.000 1.236 186 G CA -1.746 42.790 45.100 -0.939 0.000 0.969 186 G HN 0.321 nan 8.290 nan 0.000 0.504 187 P HA 0.007 nan 4.420 nan 0.000 0.261 187 P C 0.938 178.225 177.300 -0.021 0.000 1.173 187 P CA 0.166 63.211 63.100 -0.092 0.000 0.760 187 P CB 0.453 32.159 31.700 0.010 0.000 0.783 188 L N 2.343 123.561 121.223 -0.008 0.000 2.465 188 L HA -0.115 4.223 4.340 -0.003 0.000 0.224 188 L C 1.427 178.333 176.870 0.060 0.000 1.145 188 L CA 1.295 56.150 54.840 0.024 0.000 0.834 188 L CB -0.630 41.441 42.059 0.020 0.000 0.944 188 L HN 0.373 nan 8.230 nan 0.000 0.451 189 E N -0.117 120.126 120.200 0.071 0.000 2.481 189 E HA 0.021 4.369 4.350 -0.003 0.000 0.195 189 E C 0.331 177.019 176.600 0.147 0.000 1.047 189 E CA 0.280 56.740 56.400 0.099 0.000 0.867 189 E CB 0.195 29.950 29.700 0.091 0.000 0.858 189 E HN 0.335 nan 8.360 nan 0.000 0.513 190 R N -0.409 120.186 120.500 0.159 0.000 2.828 190 R HA 0.285 4.623 4.340 -0.003 0.000 0.264 190 R C 0.816 177.229 176.300 0.189 0.000 1.022 190 R CA -0.485 55.744 56.100 0.216 0.000 1.021 190 R CB 0.627 31.084 30.300 0.262 0.000 1.163 190 R HN -0.091 nan 8.270 nan 0.000 0.494 191 N N -0.042 118.786 118.700 0.212 0.000 2.080 191 N HA -0.165 4.573 4.740 -0.003 0.000 0.189 191 N C 1.160 176.746 175.510 0.125 0.000 1.036 191 N CA 2.372 55.524 53.050 0.169 0.000 0.846 191 N CB -0.136 38.467 38.487 0.192 0.000 1.015 191 N HN 0.687 nan 8.380 nan 0.000 0.423 192 T N -3.600 111.019 114.554 0.108 0.000 2.996 192 T HA 0.050 4.398 4.350 -0.003 0.000 0.271 192 T C 1.626 176.389 174.700 0.104 0.000 1.126 192 T CA 1.012 63.123 62.100 0.019 0.000 1.103 192 T CB -0.719 68.079 68.868 -0.116 0.000 0.870 192 T HN 0.282 nan 8.240 nan 0.000 0.528 193 G N 1.198 110.083 108.800 0.141 0.000 2.682 193 G HA2 0.391 4.350 3.960 -0.003 0.000 0.221 193 G HA3 0.391 4.350 3.960 -0.003 0.000 0.221 193 G C 1.845 176.758 174.900 0.022 0.000 1.386 193 G CA 0.249 45.370 45.100 0.034 0.000 0.909 193 G HN 0.522 nan 8.290 nan 0.000 0.558 194 A N 0.655 123.509 122.820 0.056 0.000 1.948 194 A HA 0.071 4.390 4.320 -0.003 0.000 0.220 194 A C 2.594 180.249 177.584 0.118 0.000 1.177 194 A CA 2.409 54.492 52.037 0.077 0.000 0.636 194 A CB -1.165 17.886 19.000 0.085 0.000 0.815 194 A HN 0.662 nan 8.150 nan 0.000 0.449 195 G N -0.598 108.280 108.800 0.129 0.000 2.433 195 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 195 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 195 G C 1.758 176.766 174.900 0.179 0.000 1.186 195 G CA 0.865 46.076 45.100 0.186 0.000 0.779 195 G HN 0.586 nan 8.290 nan 0.000 0.543 196 R N -0.488 120.081 120.500 0.113 0.000 2.081 196 R HA -0.009 4.329 4.340 -0.003 0.000 0.235 196 R C 2.463 178.910 176.300 0.245 0.000 1.131 196 R CA 1.111 57.306 56.100 0.159 0.000 0.960 196 R CB -0.596 29.715 30.300 0.019 0.000 0.856 196 R HN 0.359 nan 8.270 nan 0.000 0.436 197 L N 0.954 122.285 121.223 0.181 0.000 2.012 197 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 197 L C 2.228 179.237 176.870 0.232 0.000 1.073 197 L CA 2.098 57.063 54.840 0.208 0.000 0.748 197 L CB -0.748 41.372 42.059 0.102 0.000 0.891 197 L HN 0.145 nan 8.230 nan 0.000 0.431 198 A N -0.724 122.195 122.820 0.166 0.000 1.930 198 A HA 0.016 4.335 4.320 -0.003 0.000 0.217 198 A C 2.328 179.847 177.584 -0.108 0.000 1.175 198 A CA 1.302 53.429 52.037 0.150 0.000 0.627 198 A CB -1.492 17.677 19.000 0.280 0.000 0.815 198 A HN 0.540 nan 8.150 nan 0.000 0.443 199 G N -0.949 107.603 108.800 -0.414 0.000 2.421 199 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.216 199 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.216 199 G C 1.453 176.165 174.900 -0.313 0.000 1.171 199 G CA 1.172 45.629 45.100 -1.072 0.000 0.775 199 G HN 0.465 nan 8.290 nan 0.000 0.543 200 F N 0.838 120.677 119.950 -0.185 0.000 2.069 200 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 200 F C 2.633 178.389 175.800 -0.072 0.000 1.113 200 F CA 2.122 60.043 58.000 -0.132 0.000 1.214 200 F CB -0.152 38.864 39.000 0.027 0.000 0.978 200 F HN 0.143 nan 8.300 nan 0.000 0.474 201 M N 0.558 120.232 119.600 0.123 0.000 2.358 201 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 201 M C 2.044 178.326 176.300 -0.030 0.000 1.064 201 M CA 1.671 56.996 55.300 0.042 0.000 1.093 201 M CB -0.340 32.360 32.600 0.167 0.000 1.401 201 M HN 0.184 nan 8.290 nan 0.000 0.440 202 K N 0.073 120.474 120.400 0.001 0.000 2.025 202 K HA -0.023 4.295 4.320 -0.003 0.000 0.207 202 K C 1.779 178.427 176.600 0.080 0.000 1.049 202 K CA 1.860 58.212 56.287 0.107 0.000 0.933 202 K CB -0.676 31.962 32.500 0.230 0.000 0.714 202 K HN 0.197 nan 8.250 nan 0.000 0.438 203 A N 1.040 123.843 122.820 -0.027 0.000 1.940 203 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 203 A C 2.180 179.603 177.584 -0.268 0.000 1.176 203 A CA 1.879 53.753 52.037 -0.272 0.000 0.631 203 A CB -0.567 17.980 19.000 -0.755 0.000 0.814 203 A HN 0.392 nan 8.150 nan 0.000 0.446 204 M N -0.453 118.952 119.600 -0.325 0.000 2.067 204 M HA -0.140 4.338 4.480 -0.003 0.000 0.260 204 M C 1.965 178.194 176.300 -0.119 0.000 1.069 204 M CA 1.575 56.725 55.300 -0.250 0.000 1.117 204 M CB -1.636 30.825 32.600 -0.233 0.000 1.334 204 M HN 0.523 nan 8.290 nan 0.000 0.407 205 E N 0.059 120.219 120.200 -0.065 0.000 2.118 205 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 205 E C 1.962 178.554 176.600 -0.013 0.000 0.992 205 E CA 1.120 57.509 56.400 -0.018 0.000 0.804 205 E CB -0.098 29.613 29.700 0.019 0.000 0.741 205 E HN 0.584 nan 8.360 nan 0.000 0.458 206 E N 0.143 120.340 120.200 -0.005 0.000 2.110 206 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 206 E C 1.637 178.221 176.600 -0.027 0.000 0.988 206 E CA 0.919 57.325 56.400 0.010 0.000 0.804 206 E CB -0.017 29.717 29.700 0.055 0.000 0.745 206 E HN 0.151 nan 8.360 nan 0.000 0.458 207 A N 0.416 123.195 122.820 -0.068 0.000 2.278 207 A HA 0.093 4.412 4.320 -0.003 0.000 0.212 207 A C 0.851 178.387 177.584 -0.080 0.000 1.213 207 A CA -0.021 51.964 52.037 -0.086 0.000 0.840 207 A CB -0.292 18.631 19.000 -0.128 0.000 0.866 207 A HN 0.243 nan 8.150 nan 0.000 0.489 208 M N -1.467 118.099 119.600 -0.057 0.000 2.682 208 M HA -0.184 4.294 4.480 -0.003 0.000 0.196 208 M C -0.699 175.568 176.300 -0.056 0.000 0.542 208 M CA 0.761 56.033 55.300 -0.047 0.000 0.593 208 M CB -1.865 30.709 32.600 -0.044 0.000 2.183 208 M HN 0.395 nan 8.290 nan 0.000 0.663 209 I N 0.603 121.133 120.570 -0.065 0.000 2.365 209 I HA 0.234 4.403 4.170 -0.003 0.000 0.291 209 I C 0.610 176.717 176.117 -0.017 0.000 1.004 209 I CA -0.205 61.063 61.300 -0.052 0.000 1.311 209 I CB 1.453 39.410 38.000 -0.072 0.000 1.401 209 I HN 0.053 nan 8.210 nan 0.000 0.491 210 K N 4.993 125.396 120.400 0.004 0.000 2.240 210 K HA 0.457 4.776 4.320 -0.003 0.000 0.271 210 K C -1.079 175.549 176.600 0.047 0.000 1.018 210 K CA -0.456 55.840 56.287 0.015 0.000 0.874 210 K CB 1.493 33.990 32.500 -0.006 0.000 1.098 210 K HN 0.313 nan 8.250 nan 0.000 0.458 211 V N 7.029 126.990 119.914 0.078 0.000 2.334 211 V HA 0.219 4.337 4.120 -0.003 0.000 0.267 211 V C -1.835 174.293 176.094 0.057 0.000 1.040 211 V CA -1.790 60.592 62.300 0.137 0.000 0.866 211 V CB 0.310 32.271 31.823 0.231 0.000 1.019 211 V HN 0.781 nan 8.190 nan 0.000 0.468 212 P HA 0.059 nan 4.420 nan 0.000 0.265 212 P C 0.721 177.981 177.300 -0.065 0.000 1.193 212 P CA -0.117 62.881 63.100 -0.169 0.000 0.765 212 P CB 0.832 32.223 31.700 -0.514 0.000 0.823 213 E N 1.228 121.402 120.200 -0.043 0.000 2.267 213 E HA -0.190 4.158 4.350 -0.003 0.000 0.197 213 E C 1.313 177.932 176.600 0.031 0.000 0.998 213 E CA 1.521 57.927 56.400 0.009 0.000 0.830 213 E CB -0.855 28.848 29.700 0.006 0.000 0.751 213 E HN 0.414 nan 8.360 nan 0.000 0.491 214 S N -0.690 115.001 115.700 -0.016 0.000 2.555 214 S HA -0.053 4.415 4.470 -0.003 0.000 0.230 214 S C 0.545 175.307 174.600 0.271 0.000 0.978 214 S CA 0.171 58.408 58.200 0.061 0.000 0.934 214 S CB -0.298 62.898 63.200 -0.007 0.000 0.766 214 S HN 0.386 nan 8.310 nan 0.000 0.533 215 W N 1.754 123.047 121.300 -0.011 0.000 3.123 215 W HA 0.540 5.198 4.660 -0.003 0.000 0.383 215 W C -0.250 176.253 176.519 -0.026 0.000 1.102 215 W CA -1.824 55.508 57.345 -0.023 0.000 1.865 215 W CB -0.388 29.059 29.460 -0.022 0.000 1.111 215 W HN 0.174 nan 8.180 nan 0.000 0.621 216 I N 1.230 121.904 120.570 0.173 0.000 2.382 216 I HA 0.282 4.450 4.170 -0.003 0.000 0.285 216 I C -0.585 175.546 176.117 0.024 0.000 1.007 216 I CA -0.707 60.636 61.300 0.073 0.000 1.142 216 I CB 1.335 39.377 38.000 0.070 0.000 1.289 216 I HN -0.524 nan 8.210 nan 0.000 0.453 217 V N 5.210 125.109 119.914 -0.026 0.000 2.483 217 V HA 0.272 4.390 4.120 -0.003 0.000 0.297 217 V C -0.131 175.909 176.094 -0.089 0.000 1.027 217 V CA -0.803 61.472 62.300 -0.042 0.000 0.855 217 V CB 1.762 33.565 31.823 -0.034 0.000 0.995 217 V HN 0.671 nan 8.190 nan 0.000 0.424 218 Q N 2.917 122.670 119.800 -0.079 0.000 2.289 218 Q HA 0.523 4.861 4.340 -0.003 0.000 0.273 218 Q C 0.288 176.210 176.000 -0.129 0.000 1.029 218 Q CA 0.822 56.559 55.803 -0.110 0.000 0.896 218 Q CB 1.115 29.808 28.738 -0.075 0.000 1.182 218 Q HN 0.970 nan 8.270 nan 0.000 0.385 219 G N 2.209 110.889 108.800 -0.200 0.000 2.820 219 G HA2 0.450 4.409 3.960 -0.003 0.000 0.291 219 G HA3 0.450 4.409 3.960 -0.003 0.000 0.291 219 G C -0.846 173.903 174.900 -0.251 0.000 1.323 219 G CA -0.243 44.732 45.100 -0.208 0.000 1.055 219 G HN 0.813 nan 8.290 nan 0.000 0.520 220 D N -3.015 117.257 120.400 -0.214 0.000 2.594 220 D HA 0.163 4.801 4.640 -0.003 0.000 0.256 220 D C 0.427 176.706 176.300 -0.035 0.000 1.393 220 D CA -0.664 53.247 54.000 -0.148 0.000 0.797 220 D CB -0.161 40.631 40.800 -0.014 0.000 1.110 220 D HN 0.222 nan 8.370 nan 0.000 0.495 221 F N 0.000 119.914 119.950 -0.059 0.000 2.656 221 F HA -0.224 4.302 4.527 -0.003 0.000 0.381 221 F C 0.191 175.965 175.800 -0.044 0.000 0.603 221 F CA 0.456 58.406 58.000 -0.084 0.000 1.335 221 F CB -1.336 37.592 39.000 -0.120 0.000 1.836 221 F HN 0.055 nan 8.300 nan 0.000 0.290 222 E N 2.405 122.678 120.200 0.122 0.000 2.231 222 E HA 0.228 4.577 4.350 -0.003 0.000 0.277 222 E C -1.550 175.084 176.600 0.056 0.000 0.999 222 E CA -1.359 55.097 56.400 0.094 0.000 0.827 222 E CB 1.263 31.020 29.700 0.094 0.000 1.101 222 E HN -0.079 nan 8.360 nan 0.000 0.393 223 P HA -0.244 nan 4.420 nan 0.000 0.216 223 P C 1.198 178.531 177.300 0.055 0.000 1.150 223 P CA 1.437 64.562 63.100 0.043 0.000 0.843 223 P CB 0.469 32.182 31.700 0.022 0.000 0.787 224 E N 1.037 121.257 120.200 0.033 0.000 2.110 224 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 224 E C 2.181 178.825 176.600 0.074 0.000 0.988 224 E CA 1.951 58.368 56.400 0.029 0.000 0.804 224 E CB -0.802 28.891 29.700 -0.011 0.000 0.745 224 E HN 0.285 nan 8.360 nan 0.000 0.458 225 S N -0.854 114.870 115.700 0.040 0.000 2.402 225 S HA -0.050 4.419 4.470 -0.003 0.000 0.229 225 S C 2.177 176.781 174.600 0.006 0.000 1.021 225 S CA 0.982 59.191 58.200 0.015 0.000 0.974 225 S CB -0.769 62.418 63.200 -0.022 0.000 0.800 225 S HN 0.379 nan 8.310 nan 0.000 0.484 226 G N 0.013 108.822 108.800 0.016 0.000 2.404 226 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.215 226 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.215 226 G C 1.232 176.138 174.900 0.010 0.000 1.174 226 G CA 0.759 45.852 45.100 -0.013 0.000 0.780 226 G HN 0.544 nan 8.290 nan 0.000 0.537 227 Y N 1.468 121.738 120.300 -0.050 0.000 2.053 227 Y HA -0.213 4.335 4.550 -0.003 0.000 0.277 227 Y C 3.119 178.994 175.900 -0.041 0.000 1.159 227 Y CA 2.323 60.397 58.100 -0.044 0.000 1.125 227 Y CB -0.176 38.261 38.460 -0.037 0.000 0.969 227 Y HN 0.079 nan 8.280 nan 0.000 0.492 228 R N -0.007 120.619 120.500 0.210 0.000 2.091 228 R HA -0.157 4.181 4.340 -0.003 0.000 0.238 228 R C 2.522 178.817 176.300 -0.008 0.000 1.136 228 R CA 1.465 57.629 56.100 0.107 0.000 0.959 228 R CB -0.917 29.441 30.300 0.096 0.000 0.856 228 R HN 0.494 nan 8.270 nan 0.000 0.437 229 A N 0.089 122.891 122.820 -0.031 0.000 1.877 229 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 229 A C 2.075 179.602 177.584 -0.095 0.000 1.186 229 A CA 1.642 53.642 52.037 -0.061 0.000 0.620 229 A CB -0.475 18.477 19.000 -0.080 0.000 0.822 229 A HN 0.249 nan 8.150 nan 0.000 0.443 230 M N 0.193 119.713 119.600 -0.133 0.000 2.108 230 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 230 M C 2.271 178.471 176.300 -0.167 0.000 1.066 230 M CA 2.343 57.543 55.300 -0.166 0.000 1.107 230 M CB -0.814 31.663 32.600 -0.204 0.000 1.356 230 M HN 0.660 nan 8.290 nan 0.000 0.406 231 Q N -0.688 118.996 119.800 -0.192 0.000 2.084 231 Q HA -0.253 4.085 4.340 -0.003 0.000 0.202 231 Q C 2.037 177.991 176.000 -0.075 0.000 0.978 231 Q CA 1.903 57.612 55.803 -0.156 0.000 0.844 231 Q CB -0.379 28.253 28.738 -0.176 0.000 0.898 231 Q HN 0.689 nan 8.270 nan 0.000 0.426 232 Q N -0.021 119.750 119.800 -0.049 0.000 2.167 232 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 232 Q C 2.102 178.102 176.000 -0.001 0.000 0.970 232 Q CA 1.244 57.041 55.803 -0.010 0.000 0.855 232 Q CB 0.046 28.787 28.738 0.004 0.000 0.911 232 Q HN 0.489 nan 8.270 nan 0.000 0.438 233 I N 0.226 120.772 120.570 -0.041 0.000 2.202 233 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 233 I C 1.882 177.952 176.117 -0.078 0.000 1.091 233 I CA 1.081 62.343 61.300 -0.063 0.000 1.368 233 I CB -0.034 37.864 38.000 -0.169 0.000 1.058 233 I HN 0.169 nan 8.210 nan 0.000 0.410 234 L N -0.884 120.280 121.223 -0.097 0.000 2.395 234 L HA -0.020 4.318 4.340 -0.003 0.000 0.218 234 L C 1.958 178.814 176.870 -0.024 0.000 1.130 234 L CA 0.438 55.230 54.840 -0.080 0.000 0.826 234 L CB -0.428 41.572 42.059 -0.098 0.000 0.941 234 L HN 0.066 nan 8.230 nan 0.000 0.451 235 S N 0.005 115.698 115.700 -0.011 0.000 2.786 235 S HA 0.018 4.486 4.470 -0.003 0.000 0.223 235 S C 0.485 175.112 174.600 0.046 0.000 0.956 235 S CA 0.026 58.233 58.200 0.012 0.000 0.961 235 S CB -0.341 62.862 63.200 0.006 0.000 0.784 235 S HN 0.476 nan 8.310 nan 0.000 0.519 236 Q N 0.126 119.972 119.800 0.076 0.000 2.387 236 Q HA 0.473 4.811 4.340 -0.003 0.000 0.273 236 Q C -2.174 173.915 176.000 0.149 0.000 1.089 236 Q CA -2.058 53.818 55.803 0.121 0.000 0.824 236 Q CB 1.156 29.993 28.738 0.164 0.000 1.367 236 Q HN -0.066 nan 8.270 nan 0.000 0.443 237 P HA -0.294 nan 4.420 nan 0.000 0.216 237 P C -0.240 177.200 177.300 0.234 0.000 1.167 237 P CA 1.645 64.832 63.100 0.146 0.000 0.933 237 P CB -0.118 31.655 31.700 0.121 0.000 0.793 238 H N 0.592 119.765 119.070 0.171 0.000 2.552 238 H HA 0.368 4.923 4.556 -0.003 0.000 0.311 238 H C 0.353 175.982 175.328 0.502 0.000 1.071 238 H CA -0.974 55.238 56.048 0.273 0.000 1.307 238 H CB 0.587 30.474 29.762 0.207 0.000 1.416 238 H HN 0.077 nan 8.280 nan 0.000 0.464 239 R N 5.078 125.757 120.500 0.298 0.000 2.740 239 R HA 0.500 4.838 4.340 -0.003 0.000 0.282 239 R C -3.074 172.939 176.300 -0.478 0.000 0.969 239 R CA -2.187 53.880 56.100 -0.055 0.000 0.918 239 R CB 1.564 31.807 30.300 -0.095 0.000 1.175 239 R HN 0.352 nan 8.270 nan 0.000 0.464 240 P HA -0.012 nan 4.420 nan 0.000 0.273 240 P C 0.127 177.172 177.300 -0.425 0.000 1.250 240 P CA -0.230 62.191 63.100 -1.131 0.000 0.793 240 P CB 1.017 31.895 31.700 -1.371 0.000 1.011 241 T N -3.177 111.275 114.554 -0.170 0.000 3.060 241 T HA 0.480 4.828 4.350 -0.003 0.000 0.249 241 T C 0.581 175.245 174.700 -0.061 0.000 1.079 241 T CA 0.102 62.205 62.100 0.005 0.000 1.013 241 T CB -0.112 68.900 68.868 0.240 0.000 0.975 241 T HN 0.654 nan 8.240 nan 0.000 0.518 242 A N 0.333 123.037 122.820 -0.194 0.000 2.574 242 A HA 0.713 5.031 4.320 -0.003 0.000 0.297 242 A C -1.421 176.041 177.584 -0.203 0.000 1.062 242 A CA -0.715 51.148 52.037 -0.290 0.000 0.686 242 A CB 1.928 20.545 19.000 -0.638 0.000 1.285 242 A HN 0.238 nan 8.150 nan 0.000 0.403 243 V N 1.765 121.591 119.914 -0.147 0.000 2.588 243 V HA 0.531 4.649 4.120 -0.003 0.000 0.304 243 V C -1.210 174.894 176.094 0.017 0.000 1.042 243 V CA -0.422 61.821 62.300 -0.095 0.000 0.877 243 V CB 1.686 33.420 31.823 -0.147 0.000 0.996 243 V HN 0.851 nan 8.190 nan 0.000 0.425 244 F N 5.353 125.180 119.950 -0.205 0.000 2.371 244 F HA 0.543 5.069 4.527 -0.003 0.000 0.363 244 F C -0.077 175.576 175.800 -0.245 0.000 1.122 244 F CA -1.351 56.498 58.000 -0.253 0.000 1.129 244 F CB 0.755 39.401 39.000 -0.590 0.000 1.173 244 F HN 0.531 nan 8.300 nan 0.000 0.489 245 C N 6.645 125.676 119.300 -0.449 0.000 2.239 245 C HA 0.479 4.937 4.460 -0.003 0.000 0.323 245 C C 1.742 176.315 174.990 -0.695 0.000 1.205 245 C CA -0.012 58.684 59.018 -0.536 0.000 1.584 245 C CB -0.542 27.078 27.740 -0.199 0.000 2.201 245 C HN 1.075 nan 8.230 nan 0.000 0.475 246 G N 3.767 112.040 108.800 -0.878 0.000 2.591 246 G HA2 0.284 4.243 3.960 -0.003 0.000 0.218 246 G HA3 0.284 4.243 3.960 -0.003 0.000 0.218 246 G C 0.681 175.493 174.900 -0.147 0.000 1.113 246 G CA 0.899 45.642 45.100 -0.596 0.000 0.740 246 G HN 1.227 nan 8.290 nan 0.000 0.569 247 G N -1.169 107.605 108.800 -0.044 0.000 2.761 247 G HA2 0.414 4.372 3.960 -0.003 0.000 0.296 247 G HA3 0.414 4.372 3.960 -0.003 0.000 0.296 247 G C -0.218 174.739 174.900 0.095 0.000 1.416 247 G CA -0.234 44.935 45.100 0.116 0.000 1.105 247 G HN -0.100 nan 8.290 nan 0.000 0.565 248 D N 1.188 121.650 120.400 0.103 0.000 2.116 248 D HA -0.147 4.491 4.640 -0.003 0.000 0.193 248 D C 2.539 179.000 176.300 0.267 0.000 0.998 248 D CA 0.855 54.949 54.000 0.156 0.000 0.836 248 D CB 0.247 41.094 40.800 0.079 0.000 0.951 248 D HN 0.355 nan 8.370 nan 0.000 0.449 249 I N 0.307 120.994 120.570 0.195 0.000 2.286 249 I HA -0.178 3.990 4.170 -0.003 0.000 0.248 249 I C 2.338 178.524 176.117 0.115 0.000 1.115 249 I CA 0.875 62.281 61.300 0.176 0.000 1.392 249 I CB -0.708 37.364 38.000 0.121 0.000 1.065 249 I HN 0.130 nan 8.210 nan 0.000 0.418 250 M N 0.216 119.876 119.600 0.099 0.000 2.175 250 M HA -0.134 4.345 4.480 -0.003 0.000 0.264 250 M C 2.436 178.753 176.300 0.028 0.000 1.063 250 M CA 1.636 56.960 55.300 0.039 0.000 1.119 250 M CB -0.316 32.269 32.600 -0.025 0.000 1.377 250 M HN 0.227 nan 8.290 nan 0.000 0.415 251 A N 0.378 123.238 122.820 0.067 0.000 1.933 251 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 251 A C 2.155 179.786 177.584 0.079 0.000 1.175 251 A CA 1.710 53.793 52.037 0.077 0.000 0.628 251 A CB -0.727 18.357 19.000 0.139 0.000 0.814 251 A HN 0.604 nan 8.150 nan 0.000 0.444 252 M N -0.118 119.529 119.600 0.078 0.000 2.149 252 M HA -0.103 4.375 4.480 -0.003 0.000 0.261 252 M C 1.985 178.228 176.300 -0.095 0.000 1.064 252 M CA 2.073 57.261 55.300 -0.187 0.000 1.102 252 M CB -0.456 31.868 32.600 -0.460 0.000 1.369 252 M HN 0.339 nan 8.290 nan 0.000 0.408 253 G N -0.442 108.349 108.800 -0.014 0.000 2.408 253 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.217 253 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.217 253 G C 1.515 176.434 174.900 0.033 0.000 1.150 253 G CA 0.834 45.971 45.100 0.061 0.000 0.776 253 G HN 0.644 nan 8.290 nan 0.000 0.542 254 A N 0.336 123.140 122.820 -0.027 0.000 1.930 254 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 254 A C 2.338 179.869 177.584 -0.089 0.000 1.175 254 A CA 1.281 53.265 52.037 -0.088 0.000 0.627 254 A CB -0.379 18.573 19.000 -0.080 0.000 0.815 254 A HN 0.286 nan 8.150 nan 0.000 0.443 255 L N -0.353 120.843 121.223 -0.044 0.000 1.989 255 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 255 L C 2.856 179.699 176.870 -0.045 0.000 1.071 255 L CA 1.890 56.709 54.840 -0.034 0.000 0.749 255 L CB -1.370 40.679 42.059 -0.017 0.000 0.890 255 L HN 0.639 nan 8.230 nan 0.000 0.431 256 C N -0.744 118.543 119.300 -0.022 0.000 2.413 256 C HA -0.191 4.267 4.460 -0.003 0.000 0.277 256 C C 2.985 177.975 174.990 -0.000 0.000 1.265 256 C CA 0.857 59.897 59.018 0.036 0.000 1.752 256 C CB -1.200 26.610 27.740 0.117 0.000 1.998 256 C HN 0.564 nan 8.230 nan 0.000 0.489 257 A N 0.423 123.105 122.820 -0.231 0.000 1.898 257 A HA 0.187 4.505 4.320 -0.003 0.000 0.216 257 A C 2.544 179.970 177.584 -0.263 0.000 1.181 257 A CA 2.134 53.828 52.037 -0.572 0.000 0.620 257 A CB -1.238 17.129 19.000 -1.054 0.000 0.819 257 A HN 0.897 nan 8.150 nan 0.000 0.442 258 A N -0.027 122.682 122.820 -0.186 0.000 1.865 258 A HA -0.273 4.046 4.320 -0.003 0.000 0.217 258 A C 1.993 179.534 177.584 -0.071 0.000 1.191 258 A CA 2.004 53.971 52.037 -0.116 0.000 0.623 258 A CB -0.771 18.175 19.000 -0.089 0.000 0.826 258 A HN 0.608 nan 8.150 nan 0.000 0.444 259 D N -0.606 119.765 120.400 -0.048 0.000 2.117 259 D HA -0.167 4.472 4.640 -0.003 0.000 0.197 259 D C 1.742 178.035 176.300 -0.010 0.000 0.987 259 D CA 1.480 55.469 54.000 -0.019 0.000 0.829 259 D CB -0.140 40.658 40.800 -0.004 0.000 0.961 259 D HN 0.648 nan 8.370 nan 0.000 0.460 260 E N -0.435 119.760 120.200 -0.007 0.000 2.268 260 E HA -0.079 4.269 4.350 -0.003 0.000 0.195 260 E C 1.893 178.492 176.600 -0.003 0.000 0.995 260 E CA 0.449 56.860 56.400 0.018 0.000 0.836 260 E CB 0.048 29.797 29.700 0.081 0.000 0.763 260 E HN 0.438 nan 8.360 nan 0.000 0.491 261 M N -0.668 118.911 119.600 -0.035 0.000 2.495 261 M HA 0.125 4.603 4.480 -0.003 0.000 0.237 261 M C 1.085 177.373 176.300 -0.021 0.000 1.131 261 M CA 0.475 55.756 55.300 -0.032 0.000 1.032 261 M CB 0.826 33.391 32.600 -0.059 0.000 1.513 261 M HN 0.259 nan 8.290 nan 0.000 0.488 262 G N 0.912 109.703 108.800 -0.016 0.000 2.179 262 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.260 262 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.260 262 G C -0.095 174.797 174.900 -0.013 0.000 0.977 262 G CA -0.344 44.750 45.100 -0.009 0.000 0.641 262 G HN 0.287 nan 8.290 nan 0.000 0.533 263 L N 0.296 121.505 121.223 -0.024 0.000 2.436 263 L HA 0.687 5.025 4.340 -0.003 0.000 0.265 263 L C 0.854 177.714 176.870 -0.018 0.000 1.168 263 L CA -0.571 54.254 54.840 -0.025 0.000 0.815 263 L CB 0.832 42.866 42.059 -0.042 0.000 1.109 263 L HN 0.135 nan 8.230 nan 0.000 0.462 264 R N 1.056 121.550 120.500 -0.011 0.000 2.445 264 R HA 0.624 4.962 4.340 -0.003 0.000 0.308 264 R C -1.491 174.809 176.300 0.000 0.000 0.961 264 R CA -0.723 55.376 56.100 -0.002 0.000 0.862 264 R CB 1.564 31.867 30.300 0.005 0.000 1.144 264 R HN 0.326 nan 8.270 nan 0.000 0.447 265 V N 6.616 126.534 119.914 0.006 0.000 2.448 265 V HA 0.381 4.499 4.120 -0.003 0.000 0.295 265 V C -1.616 174.493 176.094 0.026 0.000 1.025 265 V CA -1.264 61.043 62.300 0.012 0.000 0.859 265 V CB 2.098 33.926 31.823 0.010 0.000 0.988 265 V HN 0.682 nan 8.190 nan 0.000 0.431 266 P HA 0.100 nan 4.420 nan 0.000 0.261 266 P C 0.868 178.190 177.300 0.037 0.000 1.268 266 P CA 0.042 63.163 63.100 0.035 0.000 0.833 266 P CB 0.661 32.394 31.700 0.054 0.000 1.231 267 Q N 0.521 120.339 119.800 0.029 0.000 2.156 267 Q HA -0.200 4.138 4.340 -0.003 0.000 0.211 267 Q C 1.543 177.557 176.000 0.024 0.000 0.995 267 Q CA 2.201 58.020 55.803 0.026 0.000 0.877 267 Q CB -0.642 28.108 28.738 0.019 0.000 0.920 267 Q HN 0.312 nan 8.270 nan 0.000 0.416 268 D N -1.201 119.208 120.400 0.014 0.000 2.369 268 D HA 0.064 4.702 4.640 -0.003 0.000 0.231 268 D C 0.013 176.314 176.300 0.001 0.000 0.967 268 D CA 0.685 54.688 54.000 0.006 0.000 0.905 268 D CB 0.658 41.455 40.800 -0.005 0.000 1.044 268 D HN 0.114 nan 8.370 nan 0.000 0.487 269 V N -0.489 119.419 119.914 -0.011 0.000 2.760 269 V HA 0.552 4.671 4.120 -0.003 0.000 0.309 269 V C -0.107 175.972 176.094 -0.025 0.000 1.077 269 V CA -0.996 61.283 62.300 -0.035 0.000 0.910 269 V CB 2.130 33.906 31.823 -0.078 0.000 1.008 269 V HN -0.215 nan 8.190 nan 0.000 0.424 270 S N 3.352 119.021 115.700 -0.051 0.000 2.541 270 S HA 0.813 5.282 4.470 -0.003 0.000 0.283 270 S C -0.743 173.815 174.600 -0.070 0.000 1.196 270 S CA -0.384 57.784 58.200 -0.053 0.000 1.062 270 S CB 1.221 64.350 63.200 -0.120 0.000 1.009 270 S HN 0.695 nan 8.310 nan 0.000 0.502 271 L N 4.577 125.793 121.223 -0.013 0.000 2.409 271 L HA 0.659 4.997 4.340 -0.003 0.000 0.272 271 L C -1.111 175.792 176.870 0.055 0.000 0.980 271 L CA -0.415 54.428 54.840 0.006 0.000 0.826 271 L CB 1.391 43.455 42.059 0.008 0.000 1.268 271 L HN 0.706 nan 8.230 nan 0.000 0.407 272 I N 3.751 124.381 120.570 0.100 0.000 2.465 272 I HA 0.740 4.908 4.170 -0.003 0.000 0.291 272 I C 0.230 176.475 176.117 0.213 0.000 1.014 272 I CA -0.272 61.114 61.300 0.143 0.000 1.093 272 I CB 1.814 39.906 38.000 0.154 0.000 1.267 272 I HN 0.732 nan 8.210 nan 0.000 0.431 273 G N 5.197 114.087 108.800 0.149 0.000 2.736 273 G HA2 0.435 4.394 3.960 -0.003 0.000 0.229 273 G HA3 0.435 4.394 3.960 -0.003 0.000 0.229 273 G C -2.028 173.034 174.900 0.270 0.000 1.380 273 G CA -0.192 45.003 45.100 0.158 0.000 1.040 273 G HN 0.512 nan 8.290 nan 0.000 0.568 274 Y N -0.823 119.516 120.300 0.065 0.000 2.376 274 Y HA 0.431 4.979 4.550 -0.003 0.000 0.321 274 Y C -0.450 175.434 175.900 -0.028 0.000 1.189 274 Y CA -0.853 57.288 58.100 0.069 0.000 1.069 274 Y CB 1.814 40.356 38.460 0.136 0.000 1.292 274 Y HN 0.648 nan 8.280 nan 0.000 0.430 275 D N 1.614 122.223 120.400 0.349 0.000 1.874 275 D HA -0.167 4.471 4.640 -0.003 0.000 0.249 275 D C -0.441 175.880 176.300 0.034 0.000 0.589 275 D CA 1.063 55.165 54.000 0.171 0.000 1.013 275 D CB -0.845 39.978 40.800 0.038 0.000 1.484 275 D HN 0.485 nan 8.370 nan 0.000 0.774 276 N N 0.401 119.105 118.700 0.007 0.000 2.726 276 N HA -0.153 4.585 4.740 -0.003 0.000 0.253 276 N C -0.298 175.210 175.510 -0.004 0.000 1.059 276 N CA 0.920 53.965 53.050 -0.009 0.000 0.701 276 N CB -1.366 37.187 38.487 0.110 0.000 0.899 276 N HN 0.492 nan 8.380 nan 0.000 0.548 277 V N -1.024 118.875 119.914 -0.025 0.000 3.051 277 V HA 0.263 4.382 4.120 -0.003 0.000 0.306 277 V C 2.018 178.105 176.094 -0.011 0.000 1.083 277 V CA -0.111 62.194 62.300 0.008 0.000 1.104 277 V CB 0.891 32.739 31.823 0.043 0.000 1.027 277 V HN 0.391 nan 8.190 nan 0.000 0.483 278 R N 1.248 121.764 120.500 0.027 0.000 2.174 278 R HA -0.162 4.176 4.340 -0.003 0.000 0.253 278 R C 1.332 177.671 176.300 0.066 0.000 1.165 278 R CA 2.115 58.242 56.100 0.044 0.000 0.984 278 R CB -0.245 30.091 30.300 0.059 0.000 0.873 278 R HN 0.854 nan 8.270 nan 0.000 0.456 279 N N -0.477 118.272 118.700 0.081 0.000 2.280 279 N HA 0.066 4.804 4.740 -0.003 0.000 0.192 279 N C 1.115 176.581 175.510 -0.072 0.000 1.109 279 N CA 0.497 53.653 53.050 0.176 0.000 0.855 279 N CB 0.472 39.152 38.487 0.322 0.000 0.974 279 N HN 0.154 nan 8.380 nan 0.000 0.482 280 A N 1.503 124.050 122.820 -0.455 0.000 1.986 280 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 280 A C 2.240 179.450 177.584 -0.623 0.000 1.171 280 A CA 1.188 52.592 52.037 -1.056 0.000 0.640 280 A CB -0.383 18.216 19.000 -0.669 0.000 0.811 280 A HN 0.115 nan 8.150 nan 0.000 0.451 281 R N -1.153 119.120 120.500 -0.377 0.000 2.152 281 R HA -0.132 4.206 4.340 -0.003 0.000 0.232 281 R C 0.486 176.560 176.300 -0.378 0.000 1.117 281 R CA 1.406 57.261 56.100 -0.408 0.000 0.981 281 R CB -0.377 29.581 30.300 -0.570 0.000 0.870 281 R HN 0.602 nan 8.270 nan 0.000 0.451 282 Y N -0.566 119.756 120.300 0.037 0.000 2.532 282 Y HA 0.188 4.736 4.550 -0.003 0.000 0.283 282 Y C 0.164 176.240 175.900 0.294 0.000 1.181 282 Y CA -0.652 57.527 58.100 0.133 0.000 1.256 282 Y CB -0.061 38.468 38.460 0.115 0.000 1.112 282 Y HN -0.197 nan 8.280 nan 0.000 0.521 283 F N 0.091 120.100 119.950 0.098 0.000 2.390 283 F HA 0.302 4.827 4.527 -0.003 0.000 0.307 283 F C 0.940 176.775 175.800 0.060 0.000 1.227 283 F CA -0.983 57.061 58.000 0.073 0.000 1.179 283 F CB 0.407 39.432 39.000 0.043 0.000 1.280 283 F HN -0.343 nan 8.300 nan 0.000 0.548 284 T N 3.933 118.622 114.554 0.224 0.000 2.912 284 T HA 0.360 4.708 4.350 -0.003 0.000 0.326 284 T C -2.317 172.444 174.700 0.102 0.000 1.080 284 T CA -1.006 61.172 62.100 0.130 0.000 1.000 284 T CB 1.195 70.111 68.868 0.080 0.000 1.008 284 T HN 0.230 nan 8.240 nan 0.000 0.473 285 P HA 0.511 nan 4.420 nan 0.000 0.278 285 P C -0.624 176.743 177.300 0.111 0.000 1.266 285 P CA -0.721 62.434 63.100 0.092 0.000 0.807 285 P CB 0.614 32.352 31.700 0.063 0.000 1.094 286 A N 1.308 124.165 122.820 0.063 0.000 2.553 286 A HA 0.074 4.392 4.320 -0.003 0.000 0.258 286 A C 0.295 177.873 177.584 -0.011 0.000 1.069 286 A CA -0.096 51.943 52.037 0.005 0.000 0.767 286 A CB -1.069 17.897 19.000 -0.057 0.000 0.997 286 A HN 0.553 nan 8.150 nan 0.000 0.512 287 L N 3.536 124.728 121.223 -0.051 0.000 2.462 287 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 287 L C 0.641 177.454 176.870 -0.094 0.000 1.166 287 L CA 1.120 55.920 54.840 -0.065 0.000 0.880 287 L CB 0.577 42.541 42.059 -0.158 0.000 1.142 287 L HN 0.669 nan 8.230 nan 0.000 0.473 288 T N 4.334 118.858 114.554 -0.051 0.000 2.743 288 T HA 0.512 4.861 4.350 -0.003 0.000 0.293 288 T C -0.048 174.597 174.700 -0.092 0.000 0.945 288 T CA -0.172 61.877 62.100 -0.085 0.000 1.030 288 T CB 0.721 69.562 68.868 -0.045 0.000 0.912 288 T HN 0.800 nan 8.240 nan 0.000 0.483 289 T N 2.458 116.928 114.554 -0.139 0.000 2.762 289 T HA 0.529 4.877 4.350 -0.003 0.000 0.301 289 T C -1.369 173.212 174.700 -0.198 0.000 1.299 289 T CA -0.762 61.263 62.100 -0.125 0.000 1.005 289 T CB 0.820 69.638 68.868 -0.082 0.000 1.377 289 T HN 0.286 nan 8.240 nan 0.000 0.504 290 I N 3.726 124.116 120.570 -0.300 0.000 2.352 290 I HA 0.258 4.426 4.170 -0.003 0.000 0.290 290 I C 0.675 176.606 176.117 -0.309 0.000 1.036 290 I CA -0.432 60.587 61.300 -0.469 0.000 1.336 290 I CB 0.634 37.991 38.000 -1.070 0.000 1.407 290 I HN 0.666 nan 8.210 nan 0.000 0.497 291 H N 6.796 125.734 119.070 -0.219 0.000 2.548 291 H HA 0.238 4.792 4.556 -0.003 0.000 0.331 291 H C -0.745 174.587 175.328 0.006 0.000 1.093 291 H CA -0.446 55.552 56.048 -0.083 0.000 1.367 291 H CB 1.410 31.133 29.762 -0.066 0.000 1.455 291 H HN 0.595 nan 8.280 nan 0.000 0.519 292 Q N 6.486 126.003 119.800 -0.473 0.000 2.307 292 Q HA 0.346 4.685 4.340 -0.003 0.000 0.262 292 Q C -2.698 172.966 176.000 -0.559 0.000 0.961 292 Q CA -2.084 53.586 55.803 -0.222 0.000 0.882 292 Q CB 1.664 30.460 28.738 0.096 0.000 1.264 292 Q HN 0.423 nan 8.270 nan 0.000 0.446 293 P HA 0.125 nan 4.420 nan 0.000 0.268 293 P C -0.747 176.525 177.300 -0.047 0.000 1.541 293 P CA 0.017 63.106 63.100 -0.018 0.000 1.093 293 P CB 0.751 32.532 31.700 0.134 0.000 1.551 294 K N 1.514 121.858 120.400 -0.093 0.000 2.044 294 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 294 K C 1.108 177.670 176.600 -0.063 0.000 1.049 294 K CA 1.538 57.766 56.287 -0.098 0.000 0.945 294 K CB -0.167 32.253 32.500 -0.135 0.000 0.724 294 K HN 0.271 nan 8.250 nan 0.000 0.440 295 D N 0.281 120.667 120.400 -0.024 0.000 2.106 295 D HA -0.151 4.487 4.640 -0.003 0.000 0.191 295 D C 1.807 178.102 176.300 -0.009 0.000 0.997 295 D CA 1.712 55.703 54.000 -0.016 0.000 0.834 295 D CB -0.123 40.683 40.800 0.010 0.000 0.956 295 D HN 0.021 nan 8.370 nan 0.000 0.448 296 S N -0.068 115.640 115.700 0.014 0.000 2.402 296 S HA -0.080 4.388 4.470 -0.003 0.000 0.229 296 S C 1.938 176.540 174.600 0.004 0.000 1.021 296 S CA 0.240 58.451 58.200 0.019 0.000 0.974 296 S CB -0.254 62.971 63.200 0.041 0.000 0.800 296 S HN 0.197 nan 8.310 nan 0.000 0.484 297 L N 1.512 122.728 121.223 -0.010 0.000 2.017 297 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 297 L C 2.502 179.352 176.870 -0.033 0.000 1.073 297 L CA 1.531 56.356 54.840 -0.025 0.000 0.745 297 L CB -0.932 41.102 42.059 -0.042 0.000 0.894 297 L HN 0.418 nan 8.230 nan 0.000 0.432 298 G N -0.973 107.800 108.800 -0.045 0.000 2.433 298 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.216 298 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.216 298 G C 1.401 176.299 174.900 -0.004 0.000 1.186 298 G CA 0.829 45.901 45.100 -0.046 0.000 0.779 298 G HN 0.561 nan 8.290 nan 0.000 0.543 299 E N -0.148 120.052 120.200 -0.001 0.000 2.110 299 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 299 E C 2.348 178.990 176.600 0.069 0.000 0.988 299 E CA 1.576 58.000 56.400 0.040 0.000 0.804 299 E CB -0.368 29.345 29.700 0.022 0.000 0.745 299 E HN 0.328 nan 8.360 nan 0.000 0.458 300 T N 0.535 115.108 114.554 0.032 0.000 2.777 300 T HA -0.073 4.275 4.350 -0.003 0.000 0.266 300 T C 1.835 176.542 174.700 0.012 0.000 1.040 300 T CA 1.359 63.471 62.100 0.020 0.000 1.141 300 T CB -0.287 68.584 68.868 0.005 0.000 0.868 300 T HN 0.397 nan 8.240 nan 0.000 0.444 301 A N 0.967 123.792 122.820 0.009 0.000 1.877 301 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 301 A C 2.001 179.593 177.584 0.014 0.000 1.186 301 A CA 1.392 53.421 52.037 -0.014 0.000 0.620 301 A CB -0.996 17.984 19.000 -0.033 0.000 0.822 301 A HN 0.474 nan 8.150 nan 0.000 0.443 302 F N 1.685 121.572 119.950 -0.105 0.000 2.095 302 F HA -0.215 4.310 4.527 -0.003 0.000 0.298 302 F C 2.069 177.791 175.800 -0.129 0.000 1.104 302 F CA 2.031 59.956 58.000 -0.127 0.000 1.232 302 F CB -0.339 38.591 39.000 -0.118 0.000 0.987 302 F HN 0.225 nan 8.300 nan 0.000 0.475 303 N N 0.251 118.940 118.700 -0.020 0.000 2.104 303 N HA -0.215 4.523 4.740 -0.003 0.000 0.190 303 N C 2.033 177.440 175.510 -0.171 0.000 1.024 303 N CA 1.856 54.833 53.050 -0.121 0.000 0.853 303 N CB -0.572 37.908 38.487 -0.011 0.000 1.008 303 N HN 0.376 nan 8.380 nan 0.000 0.424 304 M N -0.030 119.496 119.600 -0.123 0.000 2.108 304 M HA -0.153 4.326 4.480 -0.003 0.000 0.261 304 M C 1.982 178.181 176.300 -0.169 0.000 1.066 304 M CA 1.057 56.286 55.300 -0.118 0.000 1.107 304 M CB -0.211 32.335 32.600 -0.091 0.000 1.356 304 M HN 0.076 nan 8.290 nan 0.000 0.406 305 L N 0.291 121.376 121.223 -0.229 0.000 1.970 305 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 305 L C 2.163 178.834 176.870 -0.332 0.000 1.071 305 L CA 1.726 56.403 54.840 -0.272 0.000 0.751 305 L CB -0.787 41.077 42.059 -0.324 0.000 0.889 305 L HN 0.168 nan 8.230 nan 0.000 0.432 306 L N -0.252 120.663 121.223 -0.513 0.000 2.081 306 L HA -0.273 4.066 4.340 -0.003 0.000 0.212 306 L C 2.190 178.911 176.870 -0.248 0.000 1.080 306 L CA 2.008 56.568 54.840 -0.466 0.000 0.754 306 L CB -1.002 40.721 42.059 -0.559 0.000 0.893 306 L HN 0.487 nan 8.230 nan 0.000 0.433 307 D N -0.759 119.521 120.400 -0.201 0.000 2.088 307 D HA -0.215 4.423 4.640 -0.003 0.000 0.191 307 D C 2.347 178.589 176.300 -0.098 0.000 0.992 307 D CA 1.427 55.354 54.000 -0.122 0.000 0.831 307 D CB -0.063 40.679 40.800 -0.097 0.000 0.973 307 D HN 0.120 nan 8.370 nan 0.000 0.447 308 R N -0.300 120.141 120.500 -0.099 0.000 2.133 308 R HA -0.143 4.195 4.340 -0.003 0.000 0.247 308 R C 2.395 178.658 176.300 -0.062 0.000 1.151 308 R CA 0.965 57.024 56.100 -0.068 0.000 0.971 308 R CB -0.344 29.915 30.300 -0.069 0.000 0.866 308 R HN 0.371 nan 8.270 nan 0.000 0.447 309 I N -0.600 119.913 120.570 -0.095 0.000 2.138 309 I HA -0.285 3.883 4.170 -0.003 0.000 0.225 309 I C 2.522 178.607 176.117 -0.053 0.000 1.057 309 I CA 1.352 62.608 61.300 -0.073 0.000 1.343 309 I CB -0.717 37.217 38.000 -0.110 0.000 1.118 309 I HN 0.070 nan 8.210 nan 0.000 0.395 310 V N 1.018 120.892 119.914 -0.067 0.000 2.250 310 V HA -0.301 3.817 4.120 -0.003 0.000 0.250 310 V C 1.548 177.622 176.094 -0.033 0.000 1.060 310 V CA 2.495 64.767 62.300 -0.047 0.000 1.030 310 V CB -1.001 30.794 31.823 -0.047 0.000 0.643 310 V HN 0.501 nan 8.190 nan 0.000 0.445 311 N N 0.322 118.999 118.700 -0.039 0.000 2.471 311 N HA 0.117 4.855 4.740 -0.003 0.000 0.205 311 N C 0.530 176.030 175.510 -0.017 0.000 1.251 311 N CA 0.309 53.344 53.050 -0.025 0.000 0.843 311 N CB -0.670 37.800 38.487 -0.028 0.000 1.044 311 N HN 0.660 nan 8.380 nan 0.000 0.461 312 K N 0.172 120.563 120.400 -0.015 0.000 3.034 312 K HA -0.302 4.016 4.320 -0.003 0.000 0.255 312 K C 0.127 176.726 176.600 -0.001 0.000 0.903 312 K CA 0.355 56.640 56.287 -0.003 0.000 0.667 312 K CB -0.940 31.565 32.500 0.008 0.000 1.335 312 K HN 0.431 nan 8.250 nan 0.000 0.479 313 R N 0.800 121.294 120.500 -0.011 0.000 2.698 313 R HA -0.073 4.265 4.340 -0.003 0.000 0.266 313 R C 0.824 177.126 176.300 0.004 0.000 1.026 313 R CA 0.420 56.516 56.100 -0.008 0.000 1.102 313 R CB 0.554 30.843 30.300 -0.019 0.000 0.978 313 R HN 0.124 nan 8.270 nan 0.000 0.436 314 E N 2.037 122.243 120.200 0.010 0.000 2.332 314 E HA 0.016 4.365 4.350 -0.003 0.000 0.202 314 E C -0.395 176.221 176.600 0.025 0.000 0.877 314 E CA 0.520 56.933 56.400 0.022 0.000 0.979 314 E CB 0.397 30.111 29.700 0.023 0.000 0.969 314 E HN 0.640 nan 8.360 nan 0.000 0.495 315 E N 3.345 123.554 120.200 0.016 0.000 2.289 315 E HA 0.143 4.491 4.350 -0.003 0.000 0.278 315 E C -2.324 174.281 176.600 0.008 0.000 1.032 315 E CA -1.904 54.506 56.400 0.016 0.000 0.854 315 E CB 0.507 30.214 29.700 0.011 0.000 1.046 315 E HN -0.017 nan 8.360 nan 0.000 0.409 316 P HA -0.072 nan 4.420 nan 0.000 0.268 316 P C -0.896 176.400 177.300 -0.008 0.000 1.204 316 P CA 0.052 63.151 63.100 -0.001 0.000 0.768 316 P CB 0.861 32.565 31.700 0.007 0.000 0.842 317 Q N 1.617 121.405 119.800 -0.020 0.000 2.496 317 Q HA 0.634 4.972 4.340 -0.003 0.000 0.286 317 Q C -1.132 174.855 176.000 -0.021 0.000 1.103 317 Q CA -0.738 55.054 55.803 -0.019 0.000 0.813 317 Q CB 1.943 30.666 28.738 -0.026 0.000 1.444 317 Q HN 0.564 nan 8.270 nan 0.000 0.443 318 S N 1.174 116.865 115.700 -0.015 0.000 2.543 318 S HA 0.662 5.130 4.470 -0.003 0.000 0.271 318 S C -1.337 173.255 174.600 -0.012 0.000 1.148 318 S CA -0.698 57.495 58.200 -0.013 0.000 0.914 318 S CB 0.807 64.008 63.200 0.002 0.000 1.096 318 S HN 0.582 nan 8.310 nan 0.000 0.471 319 I N 2.382 122.942 120.570 -0.018 0.000 2.533 319 I HA 0.427 4.596 4.170 -0.003 0.000 0.290 319 I C -0.184 175.918 176.117 -0.025 0.000 1.056 319 I CA -0.630 60.662 61.300 -0.014 0.000 1.057 319 I CB 2.285 40.277 38.000 -0.014 0.000 1.240 319 I HN 0.716 nan 8.210 nan 0.000 0.423 320 E N 3.876 124.057 120.200 -0.032 0.000 2.283 320 E HA 0.571 4.919 4.350 -0.003 0.000 0.271 320 E C -1.140 175.389 176.600 -0.119 0.000 1.031 320 E CA -0.551 55.790 56.400 -0.098 0.000 0.868 320 E CB 2.946 32.568 29.700 -0.131 0.000 1.094 320 E HN 0.217 nan 8.360 nan 0.000 0.401 321 V N 2.143 121.932 119.914 -0.209 0.000 3.102 321 V HA 0.351 4.469 4.120 -0.003 0.000 0.312 321 V C -1.346 174.555 176.094 -0.321 0.000 1.135 321 V CA -0.573 61.651 62.300 -0.128 0.000 1.022 321 V CB 2.173 33.976 31.823 -0.033 0.000 1.056 321 V HN 0.669 nan 8.190 nan 0.000 0.436 322 H N 3.261 122.381 119.070 0.084 0.000 2.679 322 H HA 0.496 5.050 4.556 -0.003 0.000 0.360 322 H C -2.628 172.769 175.328 0.114 0.000 1.105 322 H CA -1.324 54.781 56.048 0.096 0.000 1.196 322 H CB 2.434 32.242 29.762 0.076 0.000 1.636 322 H HN 0.502 nan 8.280 nan 0.000 0.531 323 P HA 0.311 nan 4.420 nan 0.000 0.279 323 P C -0.642 176.742 177.300 0.140 0.000 1.252 323 P CA -0.703 62.510 63.100 0.188 0.000 0.811 323 P CB 1.749 33.555 31.700 0.177 0.000 1.035 324 R N 1.211 121.769 120.500 0.096 0.000 2.584 324 R HA 0.494 4.833 4.340 -0.003 0.000 0.276 324 R C -0.685 175.582 176.300 -0.054 0.000 1.046 324 R CA -1.115 54.997 56.100 0.020 0.000 0.906 324 R CB 0.991 31.299 30.300 0.013 0.000 1.215 324 R HN 0.290 nan 8.270 nan 0.000 0.449 325 L N 4.387 125.545 121.223 -0.109 0.000 2.453 325 L HA 0.294 4.632 4.340 -0.003 0.000 0.272 325 L C -0.766 175.991 176.870 -0.187 0.000 1.182 325 L CA 0.337 55.061 54.840 -0.194 0.000 0.858 325 L CB 0.396 42.305 42.059 -0.249 0.000 1.120 325 L HN 0.743 nan 8.230 nan 0.000 0.474 326 I N 5.325 125.768 120.570 -0.211 0.000 2.420 326 I HA 0.286 4.454 4.170 -0.003 0.000 0.282 326 I C 0.064 176.055 176.117 -0.210 0.000 1.019 326 I CA -0.483 60.711 61.300 -0.177 0.000 1.130 326 I CB 1.560 39.478 38.000 -0.136 0.000 1.262 326 I HN 0.615 nan 8.210 nan 0.000 0.454 327 E N 6.058 126.144 120.200 -0.190 0.000 2.259 327 E HA 0.331 4.679 4.350 -0.003 0.000 0.281 327 E C 0.030 176.579 176.600 -0.084 0.000 1.037 327 E CA -0.060 56.246 56.400 -0.156 0.000 0.854 327 E CB 1.738 31.397 29.700 -0.068 0.000 1.051 327 E HN 0.521 nan 8.360 nan 0.000 0.409 328 R N 1.894 122.357 120.500 -0.063 0.000 2.721 328 R HA 0.418 4.756 4.340 -0.003 0.000 0.104 328 R C 0.451 176.751 176.300 0.001 0.000 1.052 328 R CA -0.593 55.480 56.100 -0.045 0.000 0.852 328 R CB 0.528 30.782 30.300 -0.076 0.000 0.799 328 R HN 0.345 nan 8.270 nan 0.000 0.373 329 R N 0.676 121.180 120.500 0.008 0.000 2.659 329 R HA 0.208 4.546 4.340 -0.003 0.000 0.418 329 R C 0.437 176.765 176.300 0.047 0.000 1.076 329 R CA 0.124 56.243 56.100 0.032 0.000 1.093 329 R CB 1.085 31.400 30.300 0.025 0.000 1.400 329 R HN 0.381 nan 8.270 nan 0.000 0.583 330 S N -0.842 114.890 115.700 0.052 0.000 2.557 330 S HA 0.203 4.671 4.470 -0.003 0.000 0.223 330 S C 0.564 175.207 174.600 0.071 0.000 0.969 330 S CA -0.316 57.919 58.200 0.058 0.000 0.927 330 S CB 0.435 63.669 63.200 0.057 0.000 0.806 330 S HN -0.000 nan 8.310 nan 0.000 0.489 331 V N 1.316 121.292 119.914 0.104 0.000 2.680 331 V HA 0.884 5.002 4.120 -0.003 0.000 0.309 331 V C -0.038 176.135 176.094 0.132 0.000 1.052 331 V CA -0.509 61.874 62.300 0.138 0.000 0.908 331 V CB 1.429 33.400 31.823 0.246 0.000 1.001 331 V HN 0.516 nan 8.190 nan 0.000 0.431 332 A N 2.281 125.191 122.820 0.150 0.000 2.479 332 A HA 0.761 5.079 4.320 -0.003 0.000 0.296 332 A C -0.917 176.748 177.584 0.136 0.000 1.121 332 A CA -0.751 51.356 52.037 0.117 0.000 0.743 332 A CB 1.107 20.165 19.000 0.095 0.000 1.323 332 A HN 0.734 nan 8.150 nan 0.000 0.415 333 D N 0.611 121.025 120.400 0.024 0.000 2.414 333 D HA 0.397 5.036 4.640 -0.003 0.000 0.242 333 D C 0.590 176.769 176.300 -0.202 0.000 1.129 333 D CA 0.948 54.904 54.000 -0.073 0.000 0.885 333 D CB 1.182 41.946 40.800 -0.061 0.000 1.198 333 D HN 0.699 nan 8.370 nan 0.000 0.437 334 G N 1.042 109.544 108.800 -0.496 0.000 2.488 334 G HA2 0.346 4.304 3.960 -0.003 0.000 0.318 334 G HA3 0.346 4.304 3.960 -0.003 0.000 0.318 334 G C -1.714 173.043 174.900 -0.238 0.000 1.188 334 G CA -1.173 43.521 45.100 -0.677 0.000 0.944 334 G HN 0.186 nan 8.290 nan 0.000 0.495 335 P HA -0.133 nan 4.420 nan 0.000 0.218 335 P C 0.674 177.730 177.300 -0.406 0.000 1.147 335 P CA 1.260 64.190 63.100 -0.283 0.000 0.827 335 P CB 0.026 31.500 31.700 -0.378 0.000 0.778 336 F N -2.003 117.885 119.950 -0.103 0.000 2.664 336 F HA 0.287 4.813 4.527 -0.003 0.000 0.303 336 F C 2.240 178.086 175.800 0.077 0.000 1.092 336 F CA -0.451 57.532 58.000 -0.027 0.000 1.305 336 F CB -0.372 38.586 39.000 -0.070 0.000 1.054 336 F HN -0.238 nan 8.300 nan 0.000 0.565 337 R N 1.218 121.808 120.500 0.150 0.000 2.097 337 R HA -0.187 4.152 4.340 -0.003 0.000 0.236 337 R C 1.271 177.633 176.300 0.103 0.000 1.135 337 R CA 2.357 58.505 56.100 0.082 0.000 0.934 337 R CB -0.509 29.787 30.300 -0.007 0.000 0.846 337 R HN 0.183 nan 8.270 nan 0.000 0.431 338 D N -0.351 120.108 120.400 0.099 0.000 2.265 338 D HA -0.180 4.459 4.640 -0.003 0.000 0.208 338 D C 1.335 177.558 176.300 -0.128 0.000 0.977 338 D CA 1.106 55.081 54.000 -0.043 0.000 0.871 338 D CB -0.249 40.462 40.800 -0.147 0.000 0.925 338 D HN 0.389 nan 8.370 nan 0.000 0.485 339 Y N 0.507 120.822 120.300 0.025 0.000 2.502 339 Y HA 0.149 4.697 4.550 -0.003 0.000 0.295 339 Y C 1.288 177.219 175.900 0.053 0.000 1.193 339 Y CA 0.116 58.248 58.100 0.053 0.000 1.295 339 Y CB -0.004 38.523 38.460 0.111 0.000 1.059 339 Y HN -0.233 nan 8.280 nan 0.000 0.514 340 R N 0.000 120.578 120.500 0.130 0.000 2.786 340 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 340 R CA 0.000 56.144 56.100 0.074 0.000 0.921 340 R CB 0.000 30.332 30.300 0.053 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535