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 1kfl_1_F DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.250 175.510 -0.433 0.000 1.280 2 N CA 0.000 52.882 53.050 -0.280 0.000 0.885 2 N CB 0.000 38.403 38.487 -0.140 0.000 1.341 3 Y N 0.666 120.967 120.300 0.002 0.000 2.387 3 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 3 Y C 1.028 176.928 175.900 0.001 0.000 1.067 3 Y CA -0.642 57.459 58.100 0.001 0.000 1.114 3 Y CB 1.406 39.866 38.460 0.001 0.000 1.208 3 Y HN 0.222 nan 8.280 nan 0.000 0.458 4 Q N 2.182 122.067 119.800 0.141 0.000 2.392 4 Q HA 0.062 4.402 4.340 0.000 0.000 0.262 4 Q C 0.087 176.134 176.000 0.079 0.000 1.003 4 Q CA -0.014 55.837 55.803 0.081 0.000 0.888 4 Q CB 0.229 29.002 28.738 0.058 0.000 1.260 4 Q HN 0.678 nan 8.270 nan 0.000 0.435 5 N N 1.095 119.826 118.700 0.051 0.000 2.693 5 N HA -0.222 4.518 4.740 0.000 0.000 0.249 5 N C -1.122 174.413 175.510 0.041 0.000 1.119 5 N CA 1.388 54.461 53.050 0.038 0.000 0.717 5 N CB -0.886 37.618 38.487 0.029 0.000 1.071 5 N HN 0.633 nan 8.380 nan 0.000 0.555 6 D N 0.122 120.558 120.400 0.061 0.000 2.228 6 D HA 0.331 4.971 4.640 0.000 0.000 0.247 6 D C 0.034 176.363 176.300 0.048 0.000 0.995 6 D CA -0.293 53.743 54.000 0.060 0.000 0.903 6 D CB 0.663 41.532 40.800 0.115 0.000 1.205 6 D HN -0.019 nan 8.370 nan 0.000 0.459 7 D N 1.820 122.239 120.400 0.031 0.000 2.733 7 D HA -0.183 4.458 4.640 0.000 0.000 0.232 7 D C 1.292 177.603 176.300 0.019 0.000 1.161 7 D CA 0.458 54.472 54.000 0.023 0.000 0.653 7 D CB -0.639 40.180 40.800 0.032 0.000 1.052 7 D HN 0.485 nan 8.370 nan 0.000 0.424 8 L N -0.953 120.280 121.223 0.017 0.000 2.191 8 L HA -0.113 4.227 4.340 0.000 0.000 0.212 8 L C 2.033 178.909 176.870 0.009 0.000 1.103 8 L CA 1.098 55.947 54.840 0.014 0.000 0.769 8 L CB -0.150 41.917 42.059 0.013 0.000 0.908 8 L HN 0.011 nan 8.230 nan 0.000 0.438 9 R N -0.120 120.382 120.500 0.005 0.000 2.652 9 R HA 0.288 4.628 4.340 0.000 0.000 0.372 9 R C -0.509 175.789 176.300 -0.003 0.000 1.104 9 R CA -0.251 55.849 56.100 0.001 0.000 1.072 9 R CB 0.844 31.143 30.300 -0.002 0.000 1.367 9 R HN 0.069 nan 8.270 nan 0.000 0.577 10 I N 1.357 121.927 120.570 0.000 0.000 2.307 10 I HA 0.150 4.320 4.170 0.000 0.000 0.289 10 I C 1.149 177.266 176.117 0.000 0.000 1.021 10 I CA -0.227 61.071 61.300 -0.004 0.000 1.224 10 I CB 1.586 39.586 38.000 -0.000 0.000 1.376 10 I HN 0.007 nan 8.210 nan 0.000 0.470 11 K N 3.761 124.158 120.400 -0.005 0.000 2.057 11 K HA -0.035 4.285 4.320 0.000 0.000 0.206 11 K C 0.539 177.143 176.600 0.006 0.000 1.050 11 K CA 1.163 57.452 56.287 0.002 0.000 0.935 11 K CB 0.514 33.014 32.500 -0.001 0.000 0.715 11 K HN 0.665 nan 8.250 nan 0.000 0.439 12 E N -0.308 119.890 120.200 -0.002 0.000 2.401 12 E HA 0.234 4.584 4.350 0.000 0.000 0.283 12 E C -1.993 174.603 176.600 -0.005 0.000 1.053 12 E CA -0.467 55.936 56.400 0.004 0.000 0.842 12 E CB 1.369 31.077 29.700 0.014 0.000 1.222 12 E HN 0.060 nan 8.360 nan 0.000 0.429 13 I N 2.887 123.459 120.570 0.003 0.000 2.534 13 I HA 0.531 4.701 4.170 0.000 0.000 0.288 13 I C -1.837 174.287 176.117 0.011 0.000 1.077 13 I CA -0.552 60.748 61.300 -0.001 0.000 1.051 13 I CB 1.436 39.436 38.000 -0.000 0.000 1.234 13 I HN 0.427 nan 8.210 nan 0.000 0.425 14 K N 4.650 125.055 120.400 0.009 0.000 2.371 14 K HA 0.475 4.795 4.320 0.000 0.000 0.251 14 K C -0.997 175.617 176.600 0.023 0.000 0.934 14 K CA -0.545 55.755 56.287 0.021 0.000 0.798 14 K CB 1.784 34.300 32.500 0.026 0.000 1.204 14 K HN 0.443 nan 8.250 nan 0.000 0.427 15 E N 1.256 121.477 120.200 0.034 0.000 2.414 15 E HA 0.099 4.449 4.350 0.000 0.000 0.263 15 E C -0.851 175.779 176.600 0.049 0.000 1.000 15 E CA 0.054 56.481 56.400 0.045 0.000 0.914 15 E CB 0.348 30.081 29.700 0.055 0.000 0.948 15 E HN 0.242 nan 8.360 nan 0.000 0.444 16 L N 3.628 124.888 121.223 0.061 0.000 2.325 16 L HA 0.347 4.688 4.340 0.000 0.000 0.278 16 L C -0.769 176.177 176.870 0.127 0.000 1.023 16 L CA -0.382 54.496 54.840 0.063 0.000 0.811 16 L CB 1.094 43.175 42.059 0.038 0.000 1.249 16 L HN 0.548 nan 8.230 nan 0.000 0.431 17 L N 6.451 127.755 121.223 0.135 0.000 2.593 17 L HA 0.083 4.423 4.340 0.000 0.000 0.287 17 L C -1.766 175.269 176.870 0.275 0.000 1.243 17 L CA -1.125 53.824 54.840 0.181 0.000 0.890 17 L CB 0.090 42.259 42.059 0.183 0.000 1.134 17 L HN 0.517 nan 8.230 nan 0.000 0.502 18 P HA 0.106 nan 4.420 nan 0.000 0.271 18 P C -2.339 174.930 177.300 -0.051 0.000 1.218 18 P CA -1.563 61.596 63.100 0.099 0.000 0.780 18 P CB 0.488 32.253 31.700 0.108 0.000 0.901 19 P HA -0.195 nan 4.420 nan 0.000 0.216 19 P C 1.714 178.825 177.300 -0.316 0.000 1.154 19 P CA 0.995 63.658 63.100 -0.728 0.000 0.865 19 P CB -0.197 31.008 31.700 -0.825 0.000 0.789 20 V N -0.213 119.532 119.914 -0.281 0.000 2.380 20 V HA -0.314 3.806 4.120 0.000 0.000 0.251 20 V C 2.109 178.153 176.094 -0.083 0.000 1.063 20 V CA 2.459 64.617 62.300 -0.237 0.000 1.055 20 V CB -1.406 30.215 31.823 -0.337 0.000 0.657 20 V HN 0.089 nan 8.190 nan 0.000 0.455 21 A N -0.253 122.560 122.820 -0.012 0.000 1.908 21 A HA -0.133 4.187 4.320 0.000 0.000 0.218 21 A C 2.159 179.779 177.584 0.060 0.000 1.181 21 A CA 1.984 54.046 52.037 0.042 0.000 0.627 21 A CB -0.554 18.497 19.000 0.084 0.000 0.818 21 A HN 0.490 nan 8.150 nan 0.000 0.445 22 L N -0.657 120.629 121.223 0.105 0.000 2.056 22 L HA -0.088 4.253 4.340 0.000 0.000 0.207 22 L C 2.566 179.537 176.870 0.168 0.000 1.078 22 L CA 1.387 56.353 54.840 0.210 0.000 0.749 22 L CB -1.392 40.834 42.059 0.277 0.000 0.901 22 L HN 0.396 nan 8.230 nan 0.000 0.433 23 L N -0.733 120.518 121.223 0.047 0.000 2.046 23 L HA -0.184 4.156 4.340 0.000 0.000 0.208 23 L C 2.677 179.551 176.870 0.007 0.000 1.077 23 L CA 0.991 55.842 54.840 0.019 0.000 0.747 23 L CB -0.425 41.592 42.059 -0.070 0.000 0.896 23 L HN 0.236 nan 8.230 nan 0.000 0.432 24 E N 0.267 120.454 120.200 -0.022 0.000 2.077 24 E HA -0.257 4.093 4.350 0.000 0.000 0.193 24 E C 2.108 178.659 176.600 -0.082 0.000 0.989 24 E CA 1.228 57.605 56.400 -0.038 0.000 0.800 24 E CB -0.078 29.606 29.700 -0.027 0.000 0.746 24 E HN 0.399 nan 8.360 nan 0.000 0.452 25 K N -0.404 119.917 120.400 -0.131 0.000 2.103 25 K HA -0.052 4.268 4.320 0.000 0.000 0.204 25 K C 0.204 176.465 176.600 -0.565 0.000 1.052 25 K CA 0.707 56.765 56.287 -0.382 0.000 0.945 25 K CB 0.130 32.324 32.500 -0.511 0.000 0.722 25 K HN -0.048 nan 8.250 nan 0.000 0.443 26 F N 2.681 122.639 119.950 0.014 0.000 2.471 26 F HA 0.340 4.867 4.527 0.000 0.000 0.318 26 F C -2.270 173.536 175.800 0.010 0.000 1.308 26 F CA -2.461 55.549 58.000 0.016 0.000 1.162 26 F CB 1.093 40.107 39.000 0.024 0.000 1.383 26 F HN -0.037 nan 8.300 nan 0.000 0.552 27 P HA 0.186 nan 4.420 nan 0.000 0.274 27 P C -0.349 176.998 177.300 0.078 0.000 1.231 27 P CA -0.221 62.919 63.100 0.067 0.000 0.790 27 P CB 1.341 33.054 31.700 0.022 0.000 0.951 28 A N 2.515 125.368 122.820 0.055 0.000 2.492 28 A HA 0.369 4.689 4.320 0.000 0.000 0.254 28 A C 1.084 178.688 177.584 0.033 0.000 1.091 28 A CA -0.023 52.042 52.037 0.047 0.000 0.768 28 A CB -0.829 18.189 19.000 0.029 0.000 1.028 28 A HN 0.660 nan 8.150 nan 0.000 0.498 29 T N 0.074 114.650 114.554 0.037 0.000 2.726 29 T HA 0.147 4.497 4.350 0.000 0.000 0.294 29 T C 1.009 175.715 174.700 0.010 0.000 1.013 29 T CA 0.430 62.546 62.100 0.026 0.000 0.996 29 T CB 0.577 69.463 68.868 0.030 0.000 1.016 29 T HN 0.727 nan 8.240 nan 0.000 0.529 30 E N 0.397 120.601 120.200 0.006 0.000 2.110 30 E HA -0.204 4.146 4.350 0.000 0.000 0.193 30 E C 1.824 178.414 176.600 -0.017 0.000 0.988 30 E CA 1.098 57.496 56.400 -0.004 0.000 0.804 30 E CB -0.082 29.619 29.700 0.002 0.000 0.745 30 E HN 0.575 nan 8.360 nan 0.000 0.458 31 N N 0.818 119.514 118.700 -0.006 0.000 2.039 31 N HA -0.164 4.576 4.740 0.000 0.000 0.193 31 N C 1.819 177.314 175.510 -0.025 0.000 1.044 31 N CA 1.417 54.460 53.050 -0.012 0.000 0.847 31 N CB -0.757 37.734 38.487 0.007 0.000 1.030 31 N HN 0.203 nan 8.380 nan 0.000 0.422 32 A N 1.367 124.184 122.820 -0.004 0.000 1.884 32 A HA -0.151 4.169 4.320 0.000 0.000 0.219 32 A C 2.421 179.993 177.584 -0.019 0.000 1.197 32 A CA 2.664 54.703 52.037 0.003 0.000 0.637 32 A CB -1.159 17.856 19.000 0.025 0.000 0.827 32 A HN 0.369 nan 8.150 nan 0.000 0.450 33 A N -0.144 122.660 122.820 -0.027 0.000 1.908 33 A HA -0.243 4.077 4.320 0.000 0.000 0.218 33 A C 2.007 179.524 177.584 -0.112 0.000 1.181 33 A CA 1.922 53.933 52.037 -0.044 0.000 0.627 33 A CB -0.708 18.272 19.000 -0.033 0.000 0.818 33 A HN 0.603 nan 8.150 nan 0.000 0.445 34 N N -0.255 118.340 118.700 -0.174 0.000 2.039 34 N HA -0.125 4.616 4.740 0.000 0.000 0.193 34 N C 1.844 177.076 175.510 -0.463 0.000 1.044 34 N CA 2.048 54.840 53.050 -0.431 0.000 0.847 34 N CB -1.089 37.171 38.487 -0.379 0.000 1.030 34 N HN 0.486 nan 8.380 nan 0.000 0.422 35 T N 1.928 116.364 114.554 -0.198 0.000 2.620 35 T HA -0.149 4.201 4.350 0.000 0.000 0.267 35 T C 2.171 176.858 174.700 -0.022 0.000 1.044 35 T CA 1.625 63.689 62.100 -0.059 0.000 1.161 35 T CB -0.609 68.256 68.868 -0.004 0.000 0.862 35 T HN -0.011 nan 8.240 nan 0.000 0.438 36 V N 1.665 121.565 119.914 -0.023 0.000 2.220 36 V HA -0.225 3.895 4.120 0.000 0.000 0.246 36 V C 2.889 179.000 176.094 0.029 0.000 1.049 36 V CA 1.943 64.257 62.300 0.022 0.000 1.003 36 V CB -1.395 30.442 31.823 0.023 0.000 0.634 36 V HN 0.596 nan 8.190 nan 0.000 0.444 37 A N -0.862 121.945 122.820 -0.022 0.000 1.892 37 A HA -0.319 4.001 4.320 0.000 0.000 0.218 37 A C 2.003 179.668 177.584 0.134 0.000 1.188 37 A CA 2.513 54.564 52.037 0.023 0.000 0.631 37 A CB -1.080 17.906 19.000 -0.025 0.000 0.822 37 A HN 0.786 nan 8.150 nan 0.000 0.447 38 H N -1.043 118.055 119.070 0.047 0.000 2.353 38 H HA 0.005 4.562 4.556 0.000 0.000 0.300 38 H C 2.543 177.906 175.328 0.058 0.000 1.090 38 H CA 0.683 56.760 56.048 0.047 0.000 1.327 38 H CB -0.028 29.757 29.762 0.039 0.000 1.383 38 H HN 0.579 nan 8.280 nan 0.000 0.508 39 A N 1.382 124.314 122.820 0.187 0.000 1.933 39 A HA -0.165 4.155 4.320 0.000 0.000 0.218 39 A C 2.287 179.958 177.584 0.145 0.000 1.175 39 A CA 1.198 53.317 52.037 0.137 0.000 0.628 39 A CB -0.314 18.753 19.000 0.112 0.000 0.814 39 A HN 0.313 nan 8.150 nan 0.000 0.444 40 R N -0.438 120.149 120.500 0.147 0.000 2.070 40 R HA -0.132 4.208 4.340 0.000 0.000 0.233 40 R C 2.399 178.798 176.300 0.165 0.000 1.137 40 R CA 1.652 57.844 56.100 0.154 0.000 0.945 40 R CB -0.344 30.026 30.300 0.116 0.000 0.845 40 R HN 0.568 nan 8.270 nan 0.000 0.430 41 K N 0.648 121.138 120.400 0.150 0.000 2.063 41 K HA -0.165 4.155 4.320 0.000 0.000 0.208 41 K C 2.041 178.748 176.600 0.178 0.000 1.048 41 K CA 1.546 57.930 56.287 0.162 0.000 0.928 41 K CB -0.096 32.485 32.500 0.134 0.000 0.713 41 K HN 0.184 nan 8.250 nan 0.000 0.442 42 A N 1.233 124.134 122.820 0.135 0.000 1.898 42 A HA -0.112 4.208 4.320 0.000 0.000 0.216 42 A C 2.056 179.699 177.584 0.099 0.000 1.181 42 A CA 1.384 53.478 52.037 0.096 0.000 0.620 42 A CB -0.486 18.558 19.000 0.072 0.000 0.819 42 A HN 0.345 nan 8.150 nan 0.000 0.442 43 I N -1.127 119.523 120.570 0.133 0.000 2.493 43 I HA -0.231 3.940 4.170 0.000 0.000 0.254 43 I C 2.425 178.646 176.117 0.173 0.000 1.160 43 I CA 1.540 62.925 61.300 0.142 0.000 1.445 43 I CB -0.395 37.733 38.000 0.212 0.000 1.086 43 I HN 0.551 nan 8.210 nan 0.000 0.433 44 H N 1.665 120.794 119.070 0.099 0.000 2.353 44 H HA -0.129 4.427 4.556 0.000 0.000 0.300 44 H C 2.127 177.495 175.328 0.067 0.000 1.090 44 H CA 1.784 57.885 56.048 0.089 0.000 1.327 44 H CB 0.100 29.909 29.762 0.079 0.000 1.383 44 H HN 0.127 nan 8.280 nan 0.000 0.508 45 K N -0.068 120.299 120.400 -0.054 0.000 2.025 45 K HA -0.072 4.248 4.320 0.000 0.000 0.207 45 K C 2.373 178.918 176.600 -0.092 0.000 1.049 45 K CA 1.578 57.792 56.287 -0.122 0.000 0.933 45 K CB -0.081 32.406 32.500 -0.022 0.000 0.714 45 K HN 0.299 nan 8.250 nan 0.000 0.438 46 I N 1.473 122.022 120.570 -0.036 0.000 2.194 46 I HA -0.308 3.862 4.170 0.000 0.000 0.246 46 I C 2.126 178.219 176.117 -0.040 0.000 1.093 46 I CA 1.332 62.612 61.300 -0.033 0.000 1.355 46 I CB -0.332 37.654 38.000 -0.024 0.000 1.046 46 I HN 0.164 nan 8.210 nan 0.000 0.413 47 L N 0.202 121.407 121.223 -0.031 0.000 2.362 47 L HA -0.139 4.201 4.340 0.000 0.000 0.219 47 L C 1.946 178.787 176.870 -0.048 0.000 1.134 47 L CA 1.101 55.935 54.840 -0.009 0.000 0.807 47 L CB -0.390 41.714 42.059 0.074 0.000 0.927 47 L HN 0.207 nan 8.230 nan 0.000 0.447 48 K N -0.374 119.950 120.400 -0.127 0.000 2.387 48 K HA 0.163 4.483 4.320 0.000 0.000 0.198 48 K C 1.326 177.885 176.600 -0.068 0.000 1.022 48 K CA 0.516 56.731 56.287 -0.121 0.000 1.128 48 K CB 0.673 33.039 32.500 -0.222 0.000 0.853 48 K HN 0.316 nan 8.250 nan 0.000 0.523 49 G N 1.939 110.708 108.800 -0.051 0.000 2.328 49 G HA2 -0.361 3.599 3.960 0.000 0.000 0.256 49 G HA3 -0.361 3.599 3.960 0.000 0.000 0.256 49 G C 0.316 175.196 174.900 -0.032 0.000 1.014 49 G CA 0.496 45.577 45.100 -0.032 0.000 0.620 49 G HN 0.516 nan 8.290 nan 0.000 0.530 50 N N 1.803 120.476 118.700 -0.044 0.000 2.678 50 N HA 0.237 4.977 4.740 0.000 0.000 0.223 50 N C -0.487 175.007 175.510 -0.026 0.000 1.455 50 N CA 0.737 53.767 53.050 -0.034 0.000 0.907 50 N CB 0.018 38.481 38.487 -0.040 0.000 1.239 50 N HN 0.483 nan 8.380 nan 0.000 0.497 51 D N -0.568 119.818 120.400 -0.024 0.000 2.787 51 D HA 0.034 4.674 4.640 0.000 0.000 0.215 51 D C -0.699 175.590 176.300 -0.018 0.000 1.246 51 D CA -0.515 53.474 54.000 -0.018 0.000 0.798 51 D CB 1.473 42.262 40.800 -0.018 0.000 1.649 51 D HN -0.155 nan 8.370 nan 0.000 0.507 52 D N 1.093 121.485 120.400 -0.014 0.000 2.347 52 D HA 0.089 4.729 4.640 0.000 0.000 0.213 52 D C 0.541 176.831 176.300 -0.016 0.000 0.985 52 D CA 0.569 54.561 54.000 -0.013 0.000 0.879 52 D CB 0.474 41.268 40.800 -0.010 0.000 0.919 52 D HN 0.149 nan 8.370 nan 0.000 0.526 53 R N -0.231 120.257 120.500 -0.019 0.000 2.649 53 R HA 0.406 4.746 4.340 0.000 0.000 0.270 53 R C -0.621 175.658 176.300 -0.036 0.000 1.105 53 R CA -0.773 55.312 56.100 -0.025 0.000 1.193 53 R CB 0.690 30.976 30.300 -0.024 0.000 1.120 53 R HN 0.032 nan 8.270 nan 0.000 0.561 54 L N 1.905 123.101 121.223 -0.045 0.000 2.313 54 L HA 0.298 4.638 4.340 0.000 0.000 0.283 54 L C -1.220 175.593 176.870 -0.094 0.000 1.013 54 L CA -0.790 54.011 54.840 -0.065 0.000 0.816 54 L CB 1.464 43.490 42.059 -0.055 0.000 1.236 54 L HN 0.374 nan 8.230 nan 0.000 0.419 55 L N 6.550 127.696 121.223 -0.128 0.000 2.360 55 L HA 0.474 4.814 4.340 0.000 0.000 0.276 55 L C -0.872 175.861 176.870 -0.228 0.000 1.121 55 L CA 0.322 55.056 54.840 -0.178 0.000 0.845 55 L CB 1.006 42.930 42.059 -0.224 0.000 1.143 55 L HN 0.407 nan 8.230 nan 0.000 0.452 56 V N 6.467 126.245 119.914 -0.226 0.000 2.357 56 V HA 0.273 4.394 4.120 0.000 0.000 0.281 56 V C -0.275 175.657 176.094 -0.270 0.000 1.015 56 V CA -0.705 61.445 62.300 -0.250 0.000 0.827 56 V CB 1.456 33.165 31.823 -0.190 0.000 1.018 56 V HN 0.500 nan 8.190 nan 0.000 0.432 57 V N 6.876 126.573 119.914 -0.360 0.000 2.322 57 V HA 0.421 4.541 4.120 0.000 0.000 0.258 57 V C -0.018 175.923 176.094 -0.254 0.000 1.074 57 V CA 0.046 62.140 62.300 -0.343 0.000 0.909 57 V CB 0.903 32.409 31.823 -0.528 0.000 1.090 57 V HN 0.741 nan 8.190 nan 0.000 0.486 58 I N 3.751 124.223 120.570 -0.163 0.000 2.569 58 I HA 0.963 5.133 4.170 0.000 0.000 0.296 58 I C 0.220 176.317 176.117 -0.033 0.000 1.028 58 I CA 0.048 61.279 61.300 -0.115 0.000 1.082 58 I CB 2.039 39.995 38.000 -0.074 0.000 1.264 58 I HN 0.703 nan 8.210 nan 0.000 0.429 59 G N 5.096 113.823 108.800 -0.122 0.000 2.336 59 G HA2 0.196 4.156 3.960 0.000 0.000 0.300 59 G HA3 0.196 4.156 3.960 0.000 0.000 0.300 59 G C -3.318 171.293 174.900 -0.482 0.000 1.375 59 G CA -0.935 43.988 45.100 -0.295 0.000 0.885 59 G HN 0.378 nan 8.290 nan 0.000 0.599 60 P HA 0.094 nan 4.420 nan 0.000 0.267 60 P C 1.368 178.476 177.300 -0.321 0.000 1.195 60 P CA 0.180 62.945 63.100 -0.559 0.000 0.773 60 P CB 0.695 31.966 31.700 -0.715 0.000 0.837 61 C N 1.985 121.177 119.300 -0.181 0.000 2.432 61 C HA -0.030 4.431 4.460 0.000 0.000 0.277 61 C C 1.002 175.951 174.990 -0.069 0.000 1.249 61 C CA 1.750 60.692 59.018 -0.126 0.000 1.725 61 C CB -1.375 26.336 27.740 -0.048 0.000 2.028 61 C HN 0.750 nan 8.230 nan 0.000 0.477 62 S N -0.940 114.772 115.700 0.021 0.000 2.556 62 S HA 0.695 5.166 4.470 0.000 0.000 0.271 62 S C -1.135 173.574 174.600 0.182 0.000 1.135 62 S CA -0.730 57.547 58.200 0.128 0.000 0.858 62 S CB 1.034 64.394 63.200 0.268 0.000 1.114 62 S HN 0.375 nan 8.310 nan 0.000 0.468 63 I N 3.478 124.174 120.570 0.209 0.000 2.354 63 I HA 0.394 4.564 4.170 0.000 0.000 0.292 63 I C 0.833 177.264 176.117 0.523 0.000 0.989 63 I CA -0.700 60.755 61.300 0.258 0.000 1.188 63 I CB 1.347 39.402 38.000 0.092 0.000 1.342 63 I HN 0.972 nan 8.210 nan 0.000 0.457 64 H N 2.773 121.996 119.070 0.254 0.000 3.170 64 H HA 0.290 4.846 4.556 0.000 0.000 0.264 64 H C -0.799 174.586 175.328 0.095 0.000 1.113 64 H CA -0.253 55.901 56.048 0.178 0.000 1.194 64 H CB 0.614 30.192 29.762 -0.307 0.000 1.553 64 H HN 0.514 nan 8.280 nan 0.000 0.538 65 D N 1.365 121.565 120.400 -0.334 0.000 2.479 65 D HA 0.286 4.926 4.640 0.000 0.000 0.246 65 D C -2.094 174.167 176.300 -0.064 0.000 1.336 65 D CA -1.959 51.896 54.000 -0.241 0.000 0.967 65 D CB 2.420 42.971 40.800 -0.414 0.000 1.275 65 D HN -0.156 nan 8.370 nan 0.000 0.577 66 P HA -0.166 nan 4.420 nan 0.000 0.216 66 P C 1.490 178.820 177.300 0.050 0.000 1.153 66 P CA 0.587 63.718 63.100 0.051 0.000 0.858 66 P CB 0.378 32.108 31.700 0.050 0.000 0.789 67 V N 0.214 120.163 119.914 0.057 0.000 2.261 67 V HA -0.272 3.848 4.120 0.000 0.000 0.246 67 V C 2.464 178.630 176.094 0.120 0.000 1.047 67 V CA 2.432 64.789 62.300 0.094 0.000 1.015 67 V CB -1.745 30.155 31.823 0.128 0.000 0.642 67 V HN 0.111 nan 8.190 nan 0.000 0.446 68 A N -0.325 122.549 122.820 0.088 0.000 1.969 68 A HA -0.015 4.305 4.320 0.000 0.000 0.218 68 A C 2.399 180.010 177.584 0.045 0.000 1.169 68 A CA 1.803 53.836 52.037 -0.007 0.000 0.635 68 A CB -0.691 18.100 19.000 -0.347 0.000 0.810 68 A HN 0.567 nan 8.150 nan 0.000 0.445 69 A N 0.243 123.082 122.820 0.032 0.000 1.883 69 A HA -0.192 4.128 4.320 0.000 0.000 0.217 69 A C 2.113 179.750 177.584 0.088 0.000 1.186 69 A CA 1.862 53.927 52.037 0.046 0.000 0.624 69 A CB -0.431 18.593 19.000 0.041 0.000 0.822 69 A HN 0.549 nan 8.150 nan 0.000 0.444 70 K N -0.468 119.972 120.400 0.067 0.000 2.097 70 K HA -0.111 4.209 4.320 0.000 0.000 0.205 70 K C 1.997 178.614 176.600 0.027 0.000 1.050 70 K CA 1.356 57.672 56.287 0.049 0.000 0.938 70 K CB -0.169 32.357 32.500 0.043 0.000 0.718 70 K HN 0.587 nan 8.250 nan 0.000 0.442 71 E N 0.118 120.345 120.200 0.046 0.000 2.051 71 E HA -0.221 4.129 4.350 0.000 0.000 0.192 71 E C 1.938 178.497 176.600 -0.069 0.000 0.991 71 E CA 1.267 57.671 56.400 0.007 0.000 0.799 71 E CB -0.158 29.592 29.700 0.083 0.000 0.748 71 E HN 0.307 nan 8.360 nan 0.000 0.449 72 Y N 1.314 121.551 120.300 -0.105 0.000 2.114 72 Y HA -0.237 4.314 4.550 0.000 0.000 0.284 72 Y C 2.250 178.080 175.900 -0.117 0.000 1.143 72 Y CA 1.574 59.591 58.100 -0.138 0.000 1.135 72 Y CB -0.516 37.885 38.460 -0.097 0.000 0.980 72 Y HN -0.007 nan 8.280 nan 0.000 0.499 73 A N -0.510 122.301 122.820 -0.016 0.000 1.927 73 A HA -0.266 4.055 4.320 0.000 0.000 0.220 73 A C 2.225 179.722 177.584 -0.144 0.000 1.185 73 A CA 2.581 54.586 52.037 -0.054 0.000 0.639 73 A CB -1.433 17.586 19.000 0.033 0.000 0.820 73 A HN 0.560 nan 8.150 nan 0.000 0.451 74 T N -0.527 113.938 114.554 -0.147 0.000 2.737 74 T HA -0.110 4.241 4.350 0.000 0.000 0.265 74 T C 2.036 176.603 174.700 -0.221 0.000 1.038 74 T CA 1.382 63.396 62.100 -0.144 0.000 1.144 74 T CB -0.237 68.563 68.868 -0.113 0.000 0.866 74 T HN 0.542 nan 8.240 nan 0.000 0.434 75 R N 0.371 120.635 120.500 -0.393 0.000 2.105 75 R HA -0.027 4.313 4.340 0.000 0.000 0.239 75 R C 2.324 178.445 176.300 -0.299 0.000 1.135 75 R CA 0.935 56.709 56.100 -0.544 0.000 0.967 75 R CB -0.570 28.960 30.300 -1.284 0.000 0.861 75 R HN 0.232 nan 8.270 nan 0.000 0.442 76 L N 0.850 121.884 121.223 -0.314 0.000 2.044 76 L HA -0.093 4.247 4.340 0.000 0.000 0.205 76 L C 2.053 178.899 176.870 -0.041 0.000 1.075 76 L CA 1.326 56.112 54.840 -0.089 0.000 0.747 76 L CB -0.573 41.345 42.059 -0.235 0.000 0.903 76 L HN 0.085 nan 8.230 nan 0.000 0.435 77 L N -0.226 120.955 121.223 -0.071 0.000 2.187 77 L HA -0.127 4.213 4.340 0.000 0.000 0.213 77 L C 2.400 179.260 176.870 -0.017 0.000 1.100 77 L CA 1.902 56.723 54.840 -0.032 0.000 0.765 77 L CB -1.091 40.949 42.059 -0.032 0.000 0.904 77 L HN 0.310 nan 8.230 nan 0.000 0.437 78 A N -0.601 122.206 122.820 -0.022 0.000 1.841 78 A HA -0.161 4.159 4.320 0.000 0.000 0.214 78 A C 2.240 179.838 177.584 0.022 0.000 1.195 78 A CA 1.879 53.915 52.037 -0.002 0.000 0.611 78 A CB -0.881 18.116 19.000 -0.006 0.000 0.835 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 L N -0.820 120.433 121.223 0.051 0.000 2.131 79 L HA -0.177 4.163 4.340 0.000 0.000 0.210 79 L C 2.764 179.645 176.870 0.019 0.000 1.092 79 L CA 1.580 56.450 54.840 0.050 0.000 0.759 79 L CB -0.406 41.702 42.059 0.081 0.000 0.903 79 L HN 0.505 nan 8.230 nan 0.000 0.435 80 R N 0.042 120.549 120.500 0.011 0.000 2.096 80 R HA -0.171 4.169 4.340 0.000 0.000 0.235 80 R C 2.086 178.388 176.300 0.003 0.000 1.127 80 R CA 1.342 57.442 56.100 0.001 0.000 0.968 80 R CB 0.039 30.339 30.300 -0.000 0.000 0.861 80 R HN 0.292 nan 8.270 nan 0.000 0.440 81 E N 0.588 120.792 120.200 0.006 0.000 2.072 81 E HA -0.194 4.156 4.350 0.000 0.000 0.190 81 E C 1.690 178.294 176.600 0.006 0.000 0.982 81 E CA 1.060 57.464 56.400 0.007 0.000 0.803 81 E CB -0.209 29.495 29.700 0.008 0.000 0.755 81 E HN 0.514 nan 8.360 nan 0.000 0.453 82 E N 0.372 120.577 120.200 0.008 0.000 2.268 82 E HA -0.097 4.253 4.350 0.000 0.000 0.195 82 E C 1.095 177.696 176.600 0.003 0.000 0.995 82 E CA 0.533 56.938 56.400 0.008 0.000 0.836 82 E CB 0.176 29.885 29.700 0.014 0.000 0.763 82 E HN 0.166 nan 8.360 nan 0.000 0.491 83 L N -0.154 121.069 121.223 -0.001 0.000 3.229 83 L HA 0.229 4.569 4.340 0.000 0.000 0.286 83 L C 1.375 178.239 176.870 -0.010 0.000 1.239 83 L CA -0.251 54.584 54.840 -0.007 0.000 1.035 83 L CB 0.218 42.269 42.059 -0.013 0.000 1.408 83 L HN -0.057 nan 8.230 nan 0.000 0.593 84 K N -0.997 119.400 120.400 -0.006 0.000 2.520 84 K HA -0.138 4.182 4.320 0.000 0.000 0.197 84 K C 0.518 177.113 176.600 -0.008 0.000 1.043 84 K CA 1.344 57.628 56.287 -0.006 0.000 0.944 84 K CB -0.048 32.453 32.500 0.000 0.000 0.770 84 K HN 0.139 nan 8.250 nan 0.000 0.480 85 D N 0.876 121.271 120.400 -0.008 0.000 2.305 85 D HA -0.028 4.612 4.640 0.000 0.000 0.206 85 D C 0.976 177.270 176.300 -0.011 0.000 0.974 85 D CA 0.791 54.786 54.000 -0.008 0.000 0.871 85 D CB 0.385 41.181 40.800 -0.006 0.000 0.947 85 D HN 0.335 nan 8.370 nan 0.000 0.516 86 E N -0.800 119.392 120.200 -0.014 0.000 2.453 86 E HA 0.289 4.639 4.350 0.000 0.000 0.211 86 E C 0.078 176.664 176.600 -0.024 0.000 0.897 86 E CA 0.148 56.538 56.400 -0.017 0.000 1.063 86 E CB 1.037 30.729 29.700 -0.015 0.000 1.080 86 E HN 0.114 nan 8.360 nan 0.000 0.512 87 L N 0.450 121.656 121.223 -0.027 0.000 2.370 87 L HA 0.549 4.889 4.340 0.000 0.000 0.266 87 L C -0.481 176.367 176.870 -0.037 0.000 1.002 87 L CA -1.044 53.772 54.840 -0.040 0.000 0.818 87 L CB 2.065 44.096 42.059 -0.047 0.000 1.325 87 L HN -0.192 nan 8.230 nan 0.000 0.418 88 E N 2.717 122.886 120.200 -0.051 0.000 2.546 88 E HA 0.382 4.732 4.350 0.000 0.000 0.227 88 E C -0.886 175.676 176.600 -0.064 0.000 1.009 88 E CA -0.231 56.144 56.400 -0.042 0.000 0.813 88 E CB 0.249 29.926 29.700 -0.038 0.000 1.269 88 E HN 0.395 nan 8.360 nan 0.000 0.432 89 I N 3.643 124.182 120.570 -0.051 0.000 2.533 89 I HA 0.142 4.312 4.170 0.000 0.000 0.284 89 I C -0.030 176.059 176.117 -0.046 0.000 1.109 89 I CA -0.185 61.079 61.300 -0.060 0.000 1.412 89 I CB 0.595 38.572 38.000 -0.040 0.000 1.396 89 I HN 0.238 nan 8.210 nan 0.000 0.543 93 V N 5.968 125.890 119.914 0.013 0.000 2.240 93 V HA 0.391 4.511 4.120 0.000 0.000 0.265 93 V C -0.907 175.026 176.094 -0.269 0.000 1.073 93 V CA -0.434 61.762 62.300 -0.173 0.000 0.857 93 V CB 0.341 32.061 31.823 -0.170 0.000 1.114 93 V HN 0.436 nan 8.190 nan 0.000 0.469 94 Y N 2.918 122.885 120.300 -0.554 0.000 2.360 94 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 94 Y C 0.562 176.109 175.900 -0.587 0.000 1.039 94 Y CA -1.716 56.078 58.100 -0.510 0.000 1.109 94 Y CB 1.485 39.809 38.460 -0.228 0.000 1.201 94 Y HN 0.488 nan 8.280 nan 0.000 0.458 95 F N -0.103 119.876 119.950 0.049 0.000 2.714 95 F HA 0.168 4.695 4.527 0.000 0.000 0.294 95 F C 0.671 176.398 175.800 -0.121 0.000 1.120 95 F CA 0.075 58.071 58.000 -0.008 0.000 1.398 95 F CB 0.778 39.737 39.000 -0.067 0.000 1.120 95 F HN 0.448 nan 8.300 nan 0.000 0.589 96 E N 0.582 120.796 120.200 0.022 0.000 2.392 96 E HA 0.288 4.638 4.350 0.000 0.000 0.279 96 E C -1.510 175.094 176.600 0.006 0.000 0.964 96 E CA -0.970 55.379 56.400 -0.084 0.000 0.777 96 E CB 2.016 31.624 29.700 -0.153 0.000 1.249 96 E HN -0.024 nan 8.360 nan 0.000 0.449 97 K N 3.798 124.207 120.400 0.016 0.000 2.358 97 K HA 0.454 4.775 4.320 0.000 0.000 0.260 97 K C -2.580 174.035 176.600 0.025 0.000 0.956 97 K CA -2.120 54.204 56.287 0.062 0.000 0.834 97 K CB 1.436 34.000 32.500 0.108 0.000 1.102 97 K HN 0.268 nan 8.250 nan 0.000 0.431 98 P HA -0.019 nan 4.420 nan 0.000 0.267 98 P C -1.328 175.981 177.300 0.015 0.000 1.209 98 P CA 0.075 63.174 63.100 -0.001 0.000 0.763 98 P CB 0.391 32.083 31.700 -0.014 0.000 0.816 99 R N 1.758 122.266 120.500 0.013 0.000 2.393 99 R HA 0.332 4.672 4.340 0.000 0.000 0.315 99 R C 0.435 176.745 176.300 0.016 0.000 0.952 99 R CA -0.569 55.547 56.100 0.026 0.000 0.842 99 R CB 0.537 30.861 30.300 0.041 0.000 1.163 99 R HN 0.343 nan 8.270 nan 0.000 0.450 100 T N 0.255 114.819 114.554 0.017 0.000 2.684 100 T HA -0.198 4.152 4.350 0.000 0.000 0.267 100 T C 1.487 176.197 174.700 0.015 0.000 1.036 100 T CA 1.887 63.993 62.100 0.011 0.000 1.148 100 T CB -0.541 68.334 68.868 0.012 0.000 0.863 100 T HN 0.796 nan 8.240 nan 0.000 0.436 101 T N 0.871 115.439 114.554 0.024 0.000 3.976 101 T HA 0.430 4.780 4.350 0.000 0.000 0.393 101 T C 1.004 175.726 174.700 0.036 0.000 1.208 101 T CA -0.476 61.642 62.100 0.029 0.000 0.970 101 T CB -0.314 68.575 68.868 0.035 0.000 1.759 101 T HN 0.136 nan 8.240 nan 0.000 0.527 102 V N -0.322 119.620 119.914 0.047 0.000 3.602 102 V HA 0.793 4.914 4.120 0.000 0.000 0.285 102 V C 1.031 177.174 176.094 0.083 0.000 1.187 102 V CA 0.061 62.399 62.300 0.063 0.000 0.940 102 V CB 0.239 32.101 31.823 0.066 0.000 1.250 102 V HN 1.585 nan 8.190 nan 0.000 0.455 103 G N -1.768 107.100 108.800 0.114 0.000 2.381 103 G HA2 -0.010 3.950 3.960 0.000 0.000 0.672 103 G HA3 -0.010 3.950 3.960 0.000 0.000 0.672 103 G C -1.412 173.624 174.900 0.228 0.000 1.324 103 G CA -0.451 44.743 45.100 0.156 0.000 0.975 103 G HN 1.178 nan 8.290 nan 0.000 0.593 104 W N 1.717 123.049 121.300 0.054 0.000 2.295 104 W HA 0.469 5.129 4.660 0.000 0.000 0.335 104 W C 1.227 177.803 176.519 0.096 0.000 1.351 104 W CA 0.128 57.516 57.345 0.070 0.000 1.273 104 W CB 0.500 29.983 29.460 0.039 0.000 1.214 104 W HN 0.524 nan 8.180 nan 0.000 0.563 105 K N 5.439 125.708 120.400 -0.218 0.000 2.522 105 K HA 0.296 4.617 4.320 0.000 0.000 0.194 105 K C 0.748 176.938 176.600 -0.684 0.000 1.026 105 K CA 0.631 56.731 56.287 -0.311 0.000 1.119 105 K CB -0.484 31.986 32.500 -0.050 0.000 0.856 105 K HN 0.787 nan 8.250 nan 0.000 0.513 106 G N 0.762 108.555 108.800 -1.678 0.000 2.663 106 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 106 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 106 G C 0.016 174.315 174.900 -1.002 0.000 1.288 106 G CA -0.668 43.444 45.100 -1.647 0.000 0.836 106 G HN 0.080 nan 8.290 nan 0.000 0.584 107 L N 0.617 121.649 121.223 -0.318 0.000 2.079 107 L HA 0.080 4.420 4.340 0.000 0.000 0.210 107 L C 2.776 179.599 176.870 -0.078 0.000 1.081 107 L CA 2.518 57.448 54.840 0.151 0.000 0.752 107 L CB -0.569 41.694 42.059 0.340 0.000 0.896 107 L HN 0.657 nan 8.230 nan 0.000 0.433 108 I N -0.758 119.699 120.570 -0.188 0.000 2.193 108 I HA -0.240 3.930 4.170 0.000 0.000 0.240 108 I C 2.016 178.041 176.117 -0.154 0.000 1.084 108 I CA 1.155 62.314 61.300 -0.234 0.000 1.365 108 I CB -0.521 37.322 38.000 -0.262 0.000 1.064 108 I HN 0.332 nan 8.210 nan 0.000 0.410 109 N N 0.253 118.867 118.700 -0.143 0.000 2.244 109 N HA -0.138 4.602 4.740 0.000 0.000 0.183 109 N C 0.205 175.779 175.510 0.106 0.000 1.016 109 N CA 1.228 54.245 53.050 -0.056 0.000 0.866 109 N CB -0.071 38.359 38.487 -0.095 0.000 0.980 109 N HN 0.304 nan 8.380 nan 0.000 0.430 110 D N -1.089 119.334 120.400 0.038 0.000 2.668 110 D HA 0.233 4.873 4.640 0.000 0.000 0.247 110 D C -2.147 174.247 176.300 0.157 0.000 1.268 110 D CA -1.655 52.423 54.000 0.129 0.000 0.842 110 D CB 1.083 42.000 40.800 0.194 0.000 1.399 110 D HN -0.161 nan 8.370 nan 0.000 0.530 111 P HA -0.155 nan 4.420 nan 0.000 0.216 111 P C 0.233 177.460 177.300 -0.122 0.000 1.153 111 P CA 1.313 64.315 63.100 -0.162 0.000 0.858 111 P CB 0.081 31.467 31.700 -0.524 0.000 0.789 115 N N 0.692 119.202 118.700 -0.317 0.000 2.753 115 N HA -0.216 4.524 4.740 0.000 0.000 0.251 115 N C 1.162 176.117 175.510 -0.926 0.000 1.097 115 N CA 1.288 53.825 53.050 -0.855 0.000 0.786 115 N CB -1.528 36.711 38.487 -0.413 0.000 1.137 115 N HN 0.578 nan 8.380 nan 0.000 0.566 116 S N -0.612 114.814 115.700 -0.457 0.000 2.461 116 S HA -0.006 4.465 4.470 0.000 0.000 0.228 116 S C 0.695 175.261 174.600 -0.057 0.000 1.005 116 S CA 0.326 58.428 58.200 -0.162 0.000 0.942 116 S CB -0.328 62.887 63.200 0.026 0.000 0.776 116 S HN 0.292 nan 8.310 nan 0.000 0.514 117 F N 1.594 121.598 119.950 0.091 0.000 2.969 117 F HA -0.131 4.396 4.527 0.000 0.000 0.273 117 F C 0.147 175.968 175.800 0.035 0.000 0.986 117 F CA 0.026 58.052 58.000 0.042 0.000 0.926 117 F CB -2.543 36.471 39.000 0.023 0.000 0.887 117 F HN 0.299 nan 8.300 nan 0.000 0.816 118 Q N 1.200 121.101 119.800 0.169 0.000 3.026 118 Q HA 0.236 4.576 4.340 0.000 0.000 0.258 118 Q C 1.908 177.939 176.000 0.052 0.000 1.388 118 Q CA 0.036 55.918 55.803 0.131 0.000 1.000 118 Q CB 0.065 28.926 28.738 0.206 0.000 1.634 118 Q HN 0.787 nan 8.270 nan 0.000 0.571 119 I N 0.975 121.574 120.570 0.048 0.000 2.361 119 I HA -0.292 3.878 4.170 0.000 0.000 0.251 119 I C 1.204 177.288 176.117 -0.055 0.000 1.133 119 I CA 0.851 62.136 61.300 -0.026 0.000 1.413 119 I CB 0.351 38.323 38.000 -0.047 0.000 1.073 119 I HN 0.356 nan 8.210 nan 0.000 0.424 120 N N 0.905 119.600 118.700 -0.009 0.000 2.244 120 N HA -0.185 4.555 4.740 0.000 0.000 0.183 120 N C 1.363 176.880 175.510 0.012 0.000 1.016 120 N CA 1.218 54.270 53.050 0.003 0.000 0.866 120 N CB -0.326 38.187 38.487 0.043 0.000 0.980 120 N HN 0.439 nan 8.380 nan 0.000 0.430 121 D N 0.130 120.542 120.400 0.019 0.000 2.224 121 D HA -0.009 4.632 4.640 0.000 0.000 0.205 121 D C 1.831 178.093 176.300 -0.065 0.000 0.965 121 D CA 0.539 54.553 54.000 0.022 0.000 0.852 121 D CB -0.063 40.782 40.800 0.075 0.000 0.947 121 D HN 0.270 nan 8.370 nan 0.000 0.494 122 G N 1.112 109.844 108.800 -0.113 0.000 2.433 122 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 122 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 122 G C 1.850 176.609 174.900 -0.235 0.000 1.186 122 G CA 0.267 45.258 45.100 -0.181 0.000 0.779 122 G HN 0.231 nan 8.290 nan 0.000 0.543 123 L N -0.021 121.080 121.223 -0.203 0.000 2.013 123 L HA -0.141 4.199 4.340 0.000 0.000 0.212 123 L C 3.234 180.008 176.870 -0.159 0.000 1.073 123 L CA 1.445 56.161 54.840 -0.206 0.000 0.753 123 L CB -0.433 41.523 42.059 -0.171 0.000 0.890 123 L HN 0.176 nan 8.230 nan 0.000 0.432 124 R N 0.102 120.562 120.500 -0.066 0.000 2.083 124 R HA -0.155 4.185 4.340 0.000 0.000 0.237 124 R C 2.274 178.400 176.300 -0.290 0.000 1.137 124 R CA 1.530 57.601 56.100 -0.048 0.000 0.951 124 R CB -0.531 29.867 30.300 0.164 0.000 0.851 124 R HN 0.349 nan 8.270 nan 0.000 0.434 125 I N 0.733 121.189 120.570 -0.190 0.000 2.226 125 I HA -0.262 3.908 4.170 0.000 0.000 0.245 125 I C 2.697 178.655 176.117 -0.265 0.000 1.100 125 I CA 1.250 62.437 61.300 -0.189 0.000 1.374 125 I CB -0.474 37.460 38.000 -0.110 0.000 1.057 125 I HN 0.203 nan 8.210 nan 0.000 0.413 126 A N 0.832 123.419 122.820 -0.388 0.000 1.845 126 A HA -0.246 4.075 4.320 0.000 0.000 0.215 126 A C 2.462 179.853 177.584 -0.320 0.000 1.195 126 A CA 1.808 53.491 52.037 -0.589 0.000 0.616 126 A CB -0.712 17.631 19.000 -1.095 0.000 0.832 126 A HN 0.313 nan 8.150 nan 0.000 0.443 127 R N -0.224 120.081 120.500 -0.326 0.000 2.091 127 R HA -0.174 4.167 4.340 0.000 0.000 0.238 127 R C 2.299 178.374 176.300 -0.375 0.000 1.136 127 R CA 1.964 57.912 56.100 -0.255 0.000 0.959 127 R CB -0.241 29.940 30.300 -0.199 0.000 0.856 127 R HN 0.570 nan 8.270 nan 0.000 0.437 128 K N 0.236 120.213 120.400 -0.705 0.000 2.097 128 K HA -0.159 4.161 4.320 0.000 0.000 0.205 128 K C 2.074 178.552 176.600 -0.203 0.000 1.050 128 K CA 1.142 57.049 56.287 -0.634 0.000 0.938 128 K CB -0.124 31.941 32.500 -0.726 0.000 0.718 128 K HN 0.129 nan 8.250 nan 0.000 0.442 129 L N 1.530 122.675 121.223 -0.131 0.000 2.017 129 L HA -0.140 4.201 4.340 0.000 0.000 0.208 129 L C 1.918 178.819 176.870 0.052 0.000 1.073 129 L CA 1.561 56.406 54.840 0.008 0.000 0.745 129 L CB -0.427 41.688 42.059 0.094 0.000 0.894 129 L HN 0.213 nan 8.230 nan 0.000 0.432 130 L N -1.303 119.965 121.223 0.074 0.000 2.046 130 L HA -0.214 4.127 4.340 0.000 0.000 0.208 130 L C 2.494 179.399 176.870 0.058 0.000 1.077 130 L CA 1.107 56.006 54.840 0.099 0.000 0.747 130 L CB -0.685 41.454 42.059 0.134 0.000 0.896 130 L HN 0.381 nan 8.230 nan 0.000 0.432 131 L N 0.003 121.241 121.223 0.026 0.000 1.989 131 L HA -0.263 4.077 4.340 0.000 0.000 0.211 131 L C 2.112 179.011 176.870 0.048 0.000 1.071 131 L CA 1.996 56.862 54.840 0.044 0.000 0.749 131 L CB -0.807 41.286 42.059 0.057 0.000 0.890 131 L HN 0.240 nan 8.230 nan 0.000 0.431 132 D N -0.268 120.156 120.400 0.040 0.000 2.117 132 D HA -0.199 4.441 4.640 0.000 0.000 0.197 132 D C 2.368 178.692 176.300 0.040 0.000 0.987 132 D CA 1.947 55.973 54.000 0.044 0.000 0.829 132 D CB -0.178 40.645 40.800 0.040 0.000 0.961 132 D HN 0.465 nan 8.370 nan 0.000 0.460 133 I N 1.271 121.868 120.570 0.044 0.000 2.127 133 I HA -0.272 3.898 4.170 0.000 0.000 0.241 133 I C 2.245 178.386 176.117 0.040 0.000 1.075 133 I CA 0.917 62.243 61.300 0.044 0.000 1.334 133 I CB -0.331 37.703 38.000 0.057 0.000 1.040 133 I HN -0.012 nan 8.210 nan 0.000 0.405 134 N N 0.727 119.454 118.700 0.045 0.000 2.069 134 N HA -0.245 4.495 4.740 0.000 0.000 0.191 134 N C 1.546 177.074 175.510 0.030 0.000 1.031 134 N CA 1.945 55.018 53.050 0.039 0.000 0.852 134 N CB -0.468 38.045 38.487 0.043 0.000 1.018 134 N HN 0.380 nan 8.380 nan 0.000 0.423 135 D N 0.528 120.948 120.400 0.033 0.000 2.158 135 D HA -0.127 4.513 4.640 0.000 0.000 0.197 135 D C 1.886 178.201 176.300 0.024 0.000 0.995 135 D CA 1.516 55.534 54.000 0.029 0.000 0.846 135 D CB -0.113 40.709 40.800 0.037 0.000 0.941 135 D HN 0.240 nan 8.370 nan 0.000 0.456 136 S N -1.679 114.035 115.700 0.024 0.000 2.515 136 S HA 0.157 4.627 4.470 0.000 0.000 0.231 136 S C 1.785 176.396 174.600 0.018 0.000 0.987 136 S CA 0.938 59.149 58.200 0.018 0.000 0.936 136 S CB 0.071 63.279 63.200 0.013 0.000 0.766 136 S HN 0.543 nan 8.310 nan 0.000 0.528 137 G N -0.021 108.792 108.800 0.023 0.000 2.179 137 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 137 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 137 G C -0.292 174.626 174.900 0.030 0.000 0.990 137 G CA 0.018 45.135 45.100 0.028 0.000 0.646 137 G HN 0.711 nan 8.290 nan 0.000 0.517 138 L N 2.448 123.686 121.223 0.026 0.000 2.257 138 L HA 0.710 5.050 4.340 0.000 0.000 0.290 138 L C -2.098 174.795 176.870 0.039 0.000 1.044 138 L CA -2.510 52.346 54.840 0.027 0.000 0.810 138 L CB 0.862 42.932 42.059 0.018 0.000 1.193 138 L HN -0.112 nan 8.230 nan 0.000 0.425 139 P HA 0.320 nan 4.420 nan 0.000 0.272 139 P C -1.390 175.948 177.300 0.063 0.000 1.223 139 P CA -0.239 62.896 63.100 0.058 0.000 0.784 139 P CB 0.881 32.618 31.700 0.063 0.000 0.923 140 A N 1.671 124.541 122.820 0.083 0.000 2.365 140 A HA 0.769 5.089 4.320 0.000 0.000 0.318 140 A C -0.897 176.766 177.584 0.131 0.000 1.091 140 A CA -0.664 51.425 52.037 0.088 0.000 0.763 140 A CB 1.285 20.334 19.000 0.081 0.000 1.248 140 A HN 0.490 nan 8.150 nan 0.000 0.442 141 A N 1.154 124.064 122.820 0.150 0.000 2.331 141 A HA 0.872 5.192 4.320 0.000 0.000 0.320 141 A C 0.233 177.949 177.584 0.220 0.000 1.138 141 A CA 0.073 52.284 52.037 0.290 0.000 0.790 141 A CB 1.177 20.388 19.000 0.351 0.000 1.206 141 A HN 1.914 nan 8.150 nan 0.000 0.470 142 G N 0.148 108.957 108.800 0.014 0.000 2.730 142 G HA2 0.604 4.564 3.960 0.000 0.000 0.289 142 G HA3 0.604 4.564 3.960 0.000 0.000 0.289 142 G C -1.163 173.233 174.900 -0.839 0.000 1.341 142 G CA -0.445 44.410 45.100 -0.408 0.000 0.932 142 G HN 0.827 nan 8.290 nan 0.000 0.481 143 E N -0.786 118.676 120.200 -1.231 0.000 2.227 143 E HA 0.608 4.958 4.350 0.000 0.000 0.268 143 E C -1.534 174.545 176.600 -0.868 0.000 0.907 143 E CA -0.790 54.991 56.400 -1.031 0.000 0.786 143 E CB 1.703 30.741 29.700 -1.103 0.000 1.191 143 E HN 0.235 nan 8.360 nan 0.000 0.411 144 F N 4.455 124.245 119.950 -0.266 0.000 2.382 144 F HA 0.286 4.814 4.527 0.000 0.000 0.361 144 F C 0.712 176.461 175.800 -0.086 0.000 1.109 144 F CA -0.635 57.266 58.000 -0.165 0.000 1.031 144 F CB 1.040 39.937 39.000 -0.172 0.000 1.234 144 F HN 0.438 nan 8.300 nan 0.000 0.445 145 L N 1.348 122.637 121.223 0.111 0.000 2.416 145 L HA 0.094 4.434 4.340 0.000 0.000 0.216 145 L C -0.015 176.969 176.870 0.190 0.000 1.098 145 L CA 0.287 55.197 54.840 0.116 0.000 0.840 145 L CB -0.296 41.780 42.059 0.028 0.000 0.981 145 L HN 0.568 nan 8.230 nan 0.000 0.462 149 T N 2.702 117.321 114.554 0.109 0.000 2.759 149 T HA -0.098 4.252 4.350 0.000 0.000 0.269 149 T C -1.001 173.832 174.700 0.221 0.000 1.042 149 T CA 1.946 64.143 62.100 0.162 0.000 1.140 149 T CB -1.023 67.927 68.868 0.137 0.000 0.864 149 T HN 0.208 nan 8.240 nan 0.000 0.455 150 P HA -0.107 nan 4.420 nan 0.000 0.216 150 P C 1.672 178.939 177.300 -0.055 0.000 1.150 150 P CA 0.980 63.929 63.100 -0.252 0.000 0.843 150 P CB -0.100 31.194 31.700 -0.677 0.000 0.787 151 Q N -1.980 117.814 119.800 -0.011 0.000 2.297 151 Q HA -0.159 4.181 4.340 0.000 0.000 0.208 151 Q C 1.546 177.450 176.000 -0.160 0.000 0.981 151 Q CA 1.475 57.210 55.803 -0.113 0.000 0.876 151 Q CB -0.570 28.048 28.738 -0.199 0.000 0.921 151 Q HN 0.495 nan 8.270 nan 0.000 0.446 152 Y N -1.309 118.983 120.300 -0.013 0.000 2.497 152 Y HA 0.118 4.668 4.550 0.000 0.000 0.265 152 Y C 1.774 177.693 175.900 0.031 0.000 1.111 152 Y CA 0.411 58.513 58.100 0.003 0.000 1.288 152 Y CB 0.561 39.020 38.460 -0.002 0.000 1.082 152 Y HN -0.041 nan 8.280 nan 0.000 0.536 153 L N -2.641 118.716 121.223 0.224 0.000 3.227 153 L HA 0.366 4.706 4.340 0.000 0.000 0.287 153 L C 2.174 179.184 176.870 0.233 0.000 1.161 153 L CA 0.510 55.480 54.840 0.215 0.000 1.048 153 L CB -0.332 41.880 42.059 0.255 0.000 1.541 153 L HN -0.059 nan 8.230 nan 0.000 0.590 154 A N 1.671 124.622 122.820 0.218 0.000 1.958 154 A HA -0.290 4.030 4.320 0.000 0.000 0.221 154 A C 1.894 179.560 177.584 0.136 0.000 1.178 154 A CA 2.360 54.519 52.037 0.203 0.000 0.642 154 A CB -0.692 18.276 19.000 -0.054 0.000 0.816 154 A HN 0.659 nan 8.150 nan 0.000 0.453 155 D N -0.766 119.680 120.400 0.077 0.000 2.384 155 D HA -0.017 4.623 4.640 0.000 0.000 0.222 155 D C 0.778 177.121 176.300 0.072 0.000 0.976 155 D CA 0.491 54.523 54.000 0.054 0.000 0.915 155 D CB -0.226 40.587 40.800 0.021 0.000 0.896 155 D HN 0.492 nan 8.370 nan 0.000 0.523 159 W N 0.647 121.983 121.300 0.060 0.000 3.645 159 W HA 0.567 5.227 4.660 0.000 0.000 0.285 159 W C -1.077 175.450 176.519 0.013 0.000 1.266 159 W CA -0.138 57.240 57.345 0.057 0.000 1.212 159 W CB 0.609 30.108 29.460 0.066 0.000 1.306 159 W HN 0.190 nan 8.180 nan 0.000 0.552 160 G N 1.780 110.176 108.800 -0.673 0.000 2.574 160 G HA2 0.859 4.819 3.960 0.000 0.000 0.299 160 G HA3 0.859 4.819 3.960 0.000 0.000 0.299 160 G C -1.856 172.267 174.900 -1.296 0.000 1.298 160 G CA -0.426 44.246 45.100 -0.713 0.000 0.952 160 G HN 1.036 nan 8.290 nan 0.000 0.477 161 A N 0.683 123.006 122.820 -0.829 0.000 2.386 161 A HA 0.730 5.050 4.320 0.000 0.000 0.311 161 A C -0.859 176.470 177.584 -0.425 0.000 1.068 161 A CA -0.585 51.057 52.037 -0.658 0.000 0.743 161 A CB 1.307 20.190 19.000 -0.195 0.000 1.258 161 A HN 0.531 nan 8.150 nan 0.000 0.429 162 I N 2.926 123.243 120.570 -0.423 0.000 2.328 162 I HA 0.281 4.451 4.170 0.000 0.000 0.287 162 I C 1.211 177.258 176.117 -0.117 0.000 1.012 162 I CA -0.010 61.140 61.300 -0.249 0.000 1.195 162 I CB 0.432 38.258 38.000 -0.291 0.000 1.350 162 I HN 0.830 nan 8.210 nan 0.000 0.464 163 G N 4.212 112.955 108.800 -0.096 0.000 2.720 163 G HA2 0.205 4.165 3.960 0.000 0.000 0.237 163 G HA3 0.205 4.165 3.960 0.000 0.000 0.237 163 G C 1.084 175.958 174.900 -0.043 0.000 1.239 163 G CA 0.286 45.349 45.100 -0.063 0.000 0.847 163 G HN 0.781 nan 8.290 nan 0.000 0.593 164 A N 1.171 123.970 122.820 -0.036 0.000 1.892 164 A HA -0.158 4.163 4.320 0.000 0.000 0.218 164 A C 2.393 179.953 177.584 -0.040 0.000 1.188 164 A CA 1.772 53.795 52.037 -0.023 0.000 0.631 164 A CB -0.328 18.657 19.000 -0.025 0.000 0.822 164 A HN 0.698 nan 8.150 nan 0.000 0.447 165 R N -0.655 119.809 120.500 -0.060 0.000 2.316 165 R HA -0.023 4.317 4.340 0.000 0.000 0.202 165 R C 1.281 177.504 176.300 -0.127 0.000 1.029 165 R CA 1.364 57.418 56.100 -0.076 0.000 1.018 165 R CB -0.259 30.000 30.300 -0.067 0.000 0.888 165 R HN 0.747 nan 8.270 nan 0.000 0.471 166 T N -5.600 108.854 114.554 -0.167 0.000 3.043 166 T HA 0.100 4.450 4.350 0.000 0.000 0.272 166 T C 1.516 176.127 174.700 -0.148 0.000 0.990 166 T CA -0.188 61.732 62.100 -0.301 0.000 0.897 166 T CB 0.518 68.971 68.868 -0.691 0.000 1.111 166 T HN -0.151 nan 8.240 nan 0.000 0.529 167 T N 2.458 116.997 114.554 -0.026 0.000 2.822 167 T HA -0.103 4.247 4.350 0.000 0.000 0.270 167 T C 1.561 176.247 174.700 -0.022 0.000 1.064 167 T CA 1.818 63.968 62.100 0.083 0.000 1.131 167 T CB -0.200 68.718 68.868 0.085 0.000 0.858 167 T HN 0.665 nan 8.240 nan 0.000 0.483 168 E N 0.650 120.819 120.200 -0.052 0.000 2.447 168 E HA 0.095 4.445 4.350 0.000 0.000 0.195 168 E C 0.702 177.271 176.600 -0.053 0.000 1.028 168 E CA -0.172 56.188 56.400 -0.066 0.000 0.876 168 E CB 0.186 29.853 29.700 -0.056 0.000 0.885 168 E HN 0.214 nan 8.360 nan 0.000 0.500 169 S N 0.901 116.576 115.700 -0.042 0.000 2.509 169 S HA -0.046 4.425 4.470 0.000 0.000 0.287 169 S C 0.886 175.504 174.600 0.029 0.000 1.248 169 S CA -0.305 57.897 58.200 0.004 0.000 1.089 169 S CB 1.025 64.236 63.200 0.019 0.000 0.900 169 S HN 0.249 nan 8.310 nan 0.000 0.496 170 Q N 4.419 124.213 119.800 -0.009 0.000 2.096 170 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 170 Q C 1.867 177.816 176.000 -0.084 0.000 0.982 170 Q CA 2.287 58.053 55.803 -0.061 0.000 0.850 170 Q CB -0.661 28.041 28.738 -0.060 0.000 0.901 170 Q HN 0.744 nan 8.270 nan 0.000 0.422 171 V N -0.006 119.882 119.914 -0.044 0.000 2.392 171 V HA -0.287 3.833 4.120 0.000 0.000 0.249 171 V C 1.882 177.809 176.094 -0.277 0.000 1.059 171 V CA 2.308 64.521 62.300 -0.144 0.000 1.051 171 V CB -0.838 30.904 31.823 -0.134 0.000 0.658 171 V HN 0.447 nan 8.190 nan 0.000 0.455 172 H N -0.010 118.965 119.070 -0.159 0.000 2.423 172 H HA -0.002 4.554 4.556 0.000 0.000 0.297 172 H C 2.501 177.768 175.328 -0.102 0.000 1.075 172 H CA 1.378 57.339 56.048 -0.146 0.000 1.342 172 H CB -0.162 29.564 29.762 -0.060 0.000 1.395 172 H HN 0.336 nan 8.280 nan 0.000 0.530 173 R N 0.541 121.062 120.500 0.036 0.000 2.075 173 R HA -0.095 4.245 4.340 0.000 0.000 0.232 173 R C 2.035 178.271 176.300 -0.107 0.000 1.126 173 R CA 1.456 57.577 56.100 0.035 0.000 0.963 173 R CB -0.042 30.196 30.300 -0.104 0.000 0.858 173 R HN 0.520 nan 8.270 nan 0.000 0.435 174 E N 0.812 120.846 120.200 -0.276 0.000 2.058 174 E HA -0.227 4.124 4.350 0.000 0.000 0.194 174 E C 1.997 178.428 176.600 -0.282 0.000 0.997 174 E CA 1.140 57.379 56.400 -0.270 0.000 0.801 174 E CB -0.235 29.343 29.700 -0.203 0.000 0.746 174 E HN 0.124 nan 8.360 nan 0.000 0.450 175 L N 1.318 122.150 121.223 -0.652 0.000 2.042 175 L HA -0.148 4.192 4.340 0.000 0.000 0.210 175 L C 2.240 178.899 176.870 -0.353 0.000 1.076 175 L CA 2.213 56.514 54.840 -0.898 0.000 0.749 175 L CB -0.695 40.842 42.059 -0.870 0.000 0.893 175 L HN 0.043 nan 8.230 nan 0.000 0.432 176 A N -0.814 121.892 122.820 -0.190 0.000 2.015 176 A HA -0.152 4.168 4.320 0.000 0.000 0.219 176 A C 2.364 179.946 177.584 -0.002 0.000 1.163 176 A CA 1.544 53.522 52.037 -0.099 0.000 0.646 176 A CB -1.035 17.946 19.000 -0.032 0.000 0.806 176 A HN 0.705 nan 8.150 nan 0.000 0.448 177 S N -1.402 114.336 115.700 0.063 0.000 2.607 177 S HA 0.237 4.707 4.470 0.000 0.000 0.224 177 S C 1.338 176.007 174.600 0.115 0.000 0.969 177 S CA 0.877 59.157 58.200 0.134 0.000 0.927 177 S CB -0.126 63.237 63.200 0.271 0.000 0.772 177 S HN 0.637 nan 8.310 nan 0.000 0.533 178 G N 0.403 109.259 108.800 0.093 0.000 3.274 178 G HA2 0.388 4.348 3.960 0.000 0.000 0.250 178 G HA3 0.388 4.348 3.960 0.000 0.000 0.250 178 G C 0.142 175.060 174.900 0.031 0.000 1.024 178 G CA -0.471 44.700 45.100 0.117 0.000 0.840 178 G HN 0.424 nan 8.290 nan 0.000 0.522 179 L N 1.515 122.715 121.223 -0.038 0.000 2.426 179 L HA 0.169 4.509 4.340 0.000 0.000 0.271 179 L C 1.266 178.113 176.870 -0.038 0.000 1.169 179 L CA -0.349 54.438 54.840 -0.088 0.000 0.836 179 L CB 1.498 43.474 42.059 -0.139 0.000 1.112 179 L HN -0.012 nan 8.230 nan 0.000 0.465 180 S N 0.666 116.348 115.700 -0.029 0.000 2.660 180 S HA 0.017 4.488 4.470 0.000 0.000 0.223 180 S C 0.208 174.817 174.600 0.015 0.000 0.963 180 S CA -0.254 57.943 58.200 -0.006 0.000 0.932 180 S CB -0.506 62.691 63.200 -0.005 0.000 0.775 180 S HN 0.776 nan 8.310 nan 0.000 0.531 181 C N -0.825 118.485 119.300 0.016 0.000 3.044 181 C HA 0.763 5.223 4.460 0.000 0.000 0.315 181 C C -3.238 171.753 174.990 0.002 0.000 1.320 181 C CA -3.055 55.988 59.018 0.041 0.000 1.582 181 C CB 0.691 28.480 27.740 0.081 0.000 2.039 181 C HN 0.004 nan 8.230 nan 0.000 0.466 182 P HA 0.347 nan 4.420 nan 0.000 0.268 182 P C -0.748 176.361 177.300 -0.318 0.000 1.204 182 P CA 0.146 63.261 63.100 0.025 0.000 0.768 182 P CB 0.536 32.403 31.700 0.279 0.000 0.842 183 V N 3.007 122.698 119.914 -0.371 0.000 2.628 183 V HA 0.736 4.856 4.120 0.000 0.000 0.306 183 V C 0.619 176.223 176.094 -0.816 0.000 1.045 183 V CA -0.491 61.383 62.300 -0.711 0.000 0.905 183 V CB 2.067 33.528 31.823 -0.603 0.000 0.997 183 V HN 0.691 nan 8.190 nan 0.000 0.436 184 G N 2.453 110.618 108.800 -1.059 0.000 2.478 184 G HA2 0.672 4.633 3.960 0.000 0.000 0.317 184 G HA3 0.672 4.633 3.960 0.000 0.000 0.317 184 G C -1.273 173.286 174.900 -0.569 0.000 1.259 184 G CA -0.338 44.278 45.100 -0.807 0.000 0.933 184 G HN 0.403 nan 8.290 nan 0.000 0.478 185 F N 1.881 121.696 119.950 -0.224 0.000 2.405 185 F HA 0.392 4.919 4.527 0.000 0.000 0.355 185 F C 1.045 176.820 175.800 -0.041 0.000 1.121 185 F CA -0.619 57.313 58.000 -0.114 0.000 1.112 185 F CB 1.858 40.805 39.000 -0.088 0.000 1.126 185 F HN 0.102 nan 8.300 nan 0.000 0.481 186 K N 3.272 123.755 120.400 0.140 0.000 2.126 186 K HA 0.170 4.490 4.320 0.000 0.000 0.257 186 K C 0.143 176.796 176.600 0.087 0.000 1.007 186 K CA -0.730 55.617 56.287 0.101 0.000 0.928 186 K CB 0.660 33.188 32.500 0.046 0.000 1.013 186 K HN 0.703 nan 8.250 nan 0.000 0.473 187 N N -0.113 118.627 118.700 0.066 0.000 2.467 187 N HA 0.037 4.777 4.740 0.000 0.000 0.262 187 N C 0.305 175.825 175.510 0.017 0.000 1.234 187 N CA -0.528 52.545 53.050 0.038 0.000 0.952 187 N CB 0.399 38.905 38.487 0.031 0.000 1.158 187 N HN 0.538 nan 8.380 nan 0.000 0.463 188 G N -0.117 108.685 108.800 0.003 0.000 2.670 188 G HA2 -0.046 3.914 3.960 0.000 0.000 0.233 188 G HA3 -0.046 3.914 3.960 0.000 0.000 0.233 188 G C 0.900 175.796 174.900 -0.006 0.000 1.251 188 G CA -0.112 44.984 45.100 -0.007 0.000 0.849 188 G HN 0.658 nan 8.290 nan 0.000 0.588 189 T N 0.900 115.449 114.554 -0.009 0.000 2.665 189 T HA -0.203 4.147 4.350 0.000 0.000 0.268 189 T C 2.034 176.734 174.700 -0.001 0.000 1.035 189 T CA 2.157 64.254 62.100 -0.004 0.000 1.151 189 T CB -0.328 68.537 68.868 -0.005 0.000 0.862 189 T HN 0.798 nan 8.240 nan 0.000 0.438 190 D N 0.196 120.593 120.400 -0.005 0.000 2.347 190 D HA 0.208 4.848 4.640 0.000 0.000 0.215 190 D C 1.456 177.748 176.300 -0.014 0.000 0.976 190 D CA 0.917 54.913 54.000 -0.007 0.000 0.884 190 D CB -0.496 40.300 40.800 -0.006 0.000 0.915 190 D HN 0.540 nan 8.370 nan 0.000 0.526 191 G N -1.118 107.673 108.800 -0.016 0.000 2.229 191 G HA2 -0.221 3.740 3.960 0.000 0.000 0.189 191 G HA3 -0.221 3.740 3.960 0.000 0.000 0.189 191 G C 0.357 175.244 174.900 -0.021 0.000 1.000 191 G CA -0.064 45.019 45.100 -0.029 0.000 0.663 191 G HN 0.365 nan 8.290 nan 0.000 0.493 192 T N 2.201 116.748 114.554 -0.012 0.000 2.866 192 T HA 0.249 4.599 4.350 0.000 0.000 0.293 192 T C 1.733 176.431 174.700 -0.004 0.000 1.005 192 T CA 0.470 62.565 62.100 -0.009 0.000 1.162 192 T CB 0.795 69.656 68.868 -0.011 0.000 0.968 192 T HN 0.164 nan 8.240 nan 0.000 0.530 193 I N 2.450 123.020 120.570 0.001 0.000 3.081 193 I HA 0.078 4.248 4.170 0.000 0.000 0.274 193 I C 2.213 178.329 176.117 -0.002 0.000 1.178 193 I CA 0.617 61.922 61.300 0.009 0.000 1.460 193 I CB -0.723 37.290 38.000 0.021 0.000 1.137 193 I HN 0.478 nan 8.210 nan 0.000 0.443 194 K N 1.979 122.373 120.400 -0.009 0.000 2.063 194 K HA -0.156 4.165 4.320 0.000 0.000 0.208 194 K C 2.091 178.665 176.600 -0.044 0.000 1.048 194 K CA 1.785 58.059 56.287 -0.021 0.000 0.928 194 K CB -0.645 31.844 32.500 -0.018 0.000 0.713 194 K HN 0.292 nan 8.250 nan 0.000 0.442 195 V N -1.589 118.297 119.914 -0.046 0.000 2.332 195 V HA -0.221 3.899 4.120 0.000 0.000 0.248 195 V C 2.177 178.199 176.094 -0.119 0.000 1.055 195 V CA 2.073 64.329 62.300 -0.073 0.000 1.038 195 V CB -1.498 30.293 31.823 -0.053 0.000 0.651 195 V HN 0.262 nan 8.190 nan 0.000 0.450 196 A N 0.520 123.292 122.820 -0.081 0.000 1.930 196 A HA 0.026 4.346 4.320 0.000 0.000 0.217 196 A C 2.215 179.708 177.584 -0.151 0.000 1.175 196 A CA 1.903 53.880 52.037 -0.099 0.000 0.627 196 A CB -0.620 18.395 19.000 0.026 0.000 0.815 196 A HN 0.592 nan 8.150 nan 0.000 0.443 197 I N -0.099 120.420 120.570 -0.085 0.000 2.202 197 I HA -0.209 3.961 4.170 0.000 0.000 0.242 197 I C 1.780 177.828 176.117 -0.115 0.000 1.091 197 I CA 1.377 62.636 61.300 -0.067 0.000 1.368 197 I CB -0.470 37.515 38.000 -0.026 0.000 1.058 197 I HN 0.267 nan 8.210 nan 0.000 0.410 198 D N 1.320 121.643 120.400 -0.128 0.000 2.117 198 D HA -0.155 4.485 4.640 0.000 0.000 0.197 198 D C 2.267 178.431 176.300 -0.227 0.000 0.987 198 D CA 1.569 55.489 54.000 -0.133 0.000 0.829 198 D CB -0.149 40.586 40.800 -0.108 0.000 0.961 198 D HN 0.348 nan 8.370 nan 0.000 0.460 199 A N 1.461 124.043 122.820 -0.396 0.000 1.865 199 A HA -0.186 4.135 4.320 0.000 0.000 0.217 199 A C 2.411 179.536 177.584 -0.765 0.000 1.191 199 A CA 1.098 52.669 52.037 -0.776 0.000 0.623 199 A CB -0.858 17.310 19.000 -1.387 0.000 0.826 199 A HN 0.189 nan 8.150 nan 0.000 0.444 200 I N 0.093 120.328 120.570 -0.558 0.000 2.194 200 I HA -0.328 3.843 4.170 0.000 0.000 0.246 200 I C 2.218 178.304 176.117 -0.052 0.000 1.093 200 I CA 1.540 62.744 61.300 -0.160 0.000 1.355 200 I CB -0.654 37.341 38.000 -0.010 0.000 1.046 200 I HN 0.390 nan 8.210 nan 0.000 0.413 201 N N 1.120 119.777 118.700 -0.072 0.000 2.106 201 N HA -0.114 4.627 4.740 0.000 0.000 0.188 201 N C 1.970 177.489 175.510 0.015 0.000 1.029 201 N CA 1.643 54.685 53.050 -0.014 0.000 0.848 201 N CB -0.320 38.156 38.487 -0.018 0.000 1.007 201 N HN 0.353 nan 8.380 nan 0.000 0.423 202 A N 1.275 124.085 122.820 -0.017 0.000 1.902 202 A HA -0.010 4.310 4.320 0.000 0.000 0.217 202 A C 2.342 180.036 177.584 0.183 0.000 1.181 202 A CA 1.940 54.024 52.037 0.078 0.000 0.623 202 A CB -0.796 18.178 19.000 -0.044 0.000 0.818 202 A HN 0.326 nan 8.150 nan 0.000 0.443 203 A N -0.632 122.244 122.820 0.093 0.000 2.070 203 A HA 0.149 4.469 4.320 0.000 0.000 0.220 203 A C 2.233 179.921 177.584 0.174 0.000 1.159 203 A CA 1.676 53.827 52.037 0.190 0.000 0.656 203 A CB -1.105 18.089 19.000 0.322 0.000 0.800 203 A HN 0.744 nan 8.150 nan 0.000 0.453 204 G N -0.882 107.995 108.800 0.127 0.000 2.534 204 G HA2 0.318 4.279 3.960 0.000 0.000 0.217 204 G HA3 0.318 4.279 3.960 0.000 0.000 0.217 204 G C 0.725 175.662 174.900 0.061 0.000 1.128 204 G CA 0.866 46.021 45.100 0.092 0.000 0.784 204 G HN 0.815 nan 8.290 nan 0.000 0.542 205 A N -0.105 122.749 122.820 0.056 0.000 2.248 205 A HA 0.790 5.110 4.320 0.000 0.000 0.316 205 A C -2.711 174.756 177.584 -0.197 0.000 1.101 205 A CA -1.455 50.528 52.037 -0.090 0.000 0.875 205 A CB 0.987 19.883 19.000 -0.173 0.000 1.207 205 A HN 0.079 nan 8.150 nan 0.000 0.504 206 P HA 0.479 nan 4.420 nan 0.000 0.284 206 P C -0.824 176.204 177.300 -0.453 0.000 1.253 206 P CA 0.220 63.191 63.100 -0.216 0.000 0.800 206 P CB 0.827 32.449 31.700 -0.129 0.000 0.961 207 H N -0.138 118.970 119.070 0.063 0.000 2.966 207 H HA 0.441 4.997 4.556 0.000 0.000 0.330 207 H C -0.955 174.430 175.328 0.095 0.000 1.292 207 H CA -0.346 55.751 56.048 0.082 0.000 1.127 207 H CB 1.333 31.159 29.762 0.107 0.000 1.863 207 H HN 0.332 nan 8.280 nan 0.000 0.543 208 C N 1.927 121.385 119.300 0.263 0.000 2.507 208 C HA 0.701 5.162 4.460 0.000 0.000 0.319 208 C C -0.868 174.266 174.990 0.240 0.000 1.208 208 C CA -0.655 58.446 59.018 0.137 0.000 1.619 208 C CB -0.274 27.508 27.740 0.070 0.000 2.230 208 C HN 0.639 nan 8.230 nan 0.000 0.492 209 F N 0.914 120.862 119.950 -0.003 0.000 2.688 209 F HA 0.707 5.234 4.527 0.000 0.000 0.308 209 F C -1.698 174.079 175.800 -0.039 0.000 1.117 209 F CA -1.295 56.686 58.000 -0.032 0.000 0.976 209 F CB 0.348 39.313 39.000 -0.058 0.000 1.291 209 F HN 0.350 nan 8.300 nan 0.000 0.439 210 L N 2.907 124.210 121.223 0.133 0.000 2.395 210 L HA 0.750 5.090 4.340 0.000 0.000 0.269 210 L C 0.412 177.339 176.870 0.096 0.000 1.133 210 L CA -0.349 54.500 54.840 0.016 0.000 0.812 210 L CB 1.274 43.345 42.059 0.021 0.000 1.125 210 L HN 1.003 nan 8.230 nan 0.000 0.452 211 S N 0.891 116.585 115.700 -0.012 0.000 3.319 211 S HA 0.606 5.076 4.470 0.000 0.000 0.310 211 S C -1.569 173.023 174.600 -0.014 0.000 1.223 211 S CA -0.057 58.163 58.200 0.033 0.000 1.189 211 S CB 1.117 64.363 63.200 0.076 0.000 1.514 211 S HN 0.510 nan 8.310 nan 0.000 0.554 212 V N 1.276 121.185 119.914 -0.009 0.000 2.876 212 V HA 0.876 4.996 4.120 0.000 0.000 0.312 212 V C 0.271 176.345 176.094 -0.034 0.000 1.085 212 V CA -0.034 62.261 62.300 -0.007 0.000 0.945 212 V CB 0.756 32.592 31.823 0.022 0.000 1.017 212 V HN 1.190 nan 8.190 nan 0.000 0.428 213 T N 0.194 114.752 114.554 0.007 0.000 2.748 213 T HA 0.259 4.609 4.350 0.000 0.000 0.304 213 T C 0.829 175.456 174.700 -0.121 0.000 1.041 213 T CA 0.225 62.312 62.100 -0.021 0.000 1.033 213 T CB 0.554 69.493 68.868 0.118 0.000 0.995 213 T HN 0.778 nan 8.240 nan 0.000 0.536 214 K N 0.425 120.653 120.400 -0.287 0.000 2.281 214 K HA 0.042 4.362 4.320 0.000 0.000 0.203 214 K C 1.347 177.663 176.600 -0.474 0.000 1.046 214 K CA 1.281 57.292 56.287 -0.460 0.000 0.938 214 K CB -0.313 31.820 32.500 -0.611 0.000 0.737 214 K HN 0.802 nan 8.250 nan 0.000 0.458 215 W N -0.663 120.604 121.300 -0.055 0.000 3.180 215 W HA 0.200 4.860 4.660 0.000 0.000 0.254 215 W C 1.128 177.648 176.519 0.001 0.000 1.318 215 W CA 0.307 57.636 57.345 -0.027 0.000 1.608 215 W CB 0.237 29.687 29.460 -0.016 0.000 1.124 215 W HN 0.196 nan 8.180 nan 0.000 0.694 216 G N -0.281 108.597 108.800 0.130 0.000 2.157 216 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 216 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 216 G C -0.124 174.872 174.900 0.160 0.000 0.979 216 G CA 0.082 45.254 45.100 0.119 0.000 0.650 216 G HN 0.423 nan 8.290 nan 0.000 0.529 217 H N 1.375 120.501 119.070 0.093 0.000 2.481 217 H HA 0.608 5.164 4.556 0.000 0.000 0.339 217 H C 1.127 176.476 175.328 0.034 0.000 1.131 217 H CA 0.431 56.517 56.048 0.064 0.000 1.301 217 H CB 0.998 30.801 29.762 0.068 0.000 1.476 217 H HN 0.441 nan 8.280 nan 0.000 0.529 218 S N 3.190 118.718 115.700 -0.287 0.000 2.552 218 S HA 0.452 4.923 4.470 0.000 0.000 0.289 218 S C -0.078 174.508 174.600 -0.022 0.000 1.304 218 S CA -0.078 58.031 58.200 -0.152 0.000 1.063 218 S CB 0.379 63.450 63.200 -0.215 0.000 0.848 218 S HN 0.831 nan 8.310 nan 0.000 0.499 219 A N 3.016 125.823 122.820 -0.021 0.000 2.593 219 A HA 0.747 5.067 4.320 0.000 0.000 0.290 219 A C -0.977 176.555 177.584 -0.086 0.000 1.126 219 A CA -0.949 51.077 52.037 -0.020 0.000 0.695 219 A CB 1.215 20.208 19.000 -0.011 0.000 1.290 219 A HN 1.096 nan 8.150 nan 0.000 0.414 220 I N 1.405 121.916 120.570 -0.099 0.000 2.339 220 I HA 0.579 4.749 4.170 0.000 0.000 0.290 220 I C -1.250 174.724 176.117 -0.238 0.000 0.994 220 I CA -0.779 60.429 61.300 -0.154 0.000 1.191 220 I CB 1.264 39.210 38.000 -0.090 0.000 1.343 220 I HN 0.355 nan 8.210 nan 0.000 0.458 221 V N 7.568 127.214 119.914 -0.448 0.000 2.394 221 V HA 0.372 4.492 4.120 0.000 0.000 0.282 221 V C -0.084 175.781 176.094 -0.382 0.000 1.031 221 V CA -0.739 61.235 62.300 -0.543 0.000 0.881 221 V CB 1.281 32.434 31.823 -1.115 0.000 0.982 221 V HN 0.652 nan 8.190 nan 0.000 0.451 222 N N 3.300 121.882 118.700 -0.196 0.000 2.469 222 N HA 0.312 5.053 4.740 0.000 0.000 0.253 222 N C 0.243 175.728 175.510 -0.042 0.000 0.970 222 N CA -0.189 52.811 53.050 -0.083 0.000 0.940 222 N CB 2.053 40.505 38.487 -0.058 0.000 1.128 222 N HN 0.851 nan 8.380 nan 0.000 0.503 223 T N -1.491 113.084 114.554 0.035 0.000 2.788 223 T HA 0.211 4.561 4.350 0.000 0.000 0.280 223 T C 1.461 176.182 174.700 0.035 0.000 0.984 223 T CA -0.447 61.695 62.100 0.071 0.000 0.972 223 T CB 1.109 70.085 68.868 0.180 0.000 1.039 223 T HN 0.354 nan 8.240 nan 0.000 0.530 224 S N -0.381 115.339 115.700 0.032 0.000 2.502 224 S HA 0.549 5.019 4.470 0.000 0.000 0.228 224 S C 1.119 175.728 174.600 0.014 0.000 1.061 224 S CA 0.221 58.427 58.200 0.011 0.000 0.935 224 S CB -0.585 62.619 63.200 0.007 0.000 0.809 224 S HN 2.042 nan 8.310 nan 0.000 0.510 225 G N 1.056 109.881 108.800 0.041 0.000 2.435 225 G HA2 0.153 4.113 3.960 0.000 0.000 0.603 225 G HA3 0.153 4.113 3.960 0.000 0.000 0.603 225 G C -1.825 173.110 174.900 0.060 0.000 1.496 225 G CA -0.793 44.338 45.100 0.052 0.000 0.896 225 G HN 0.359 nan 8.290 nan 0.000 0.657 226 N N 0.470 119.219 118.700 0.082 0.000 2.443 226 N HA 0.543 5.283 4.740 0.000 0.000 0.269 226 N C 1.141 176.708 175.510 0.096 0.000 0.985 226 N CA 0.288 53.384 53.050 0.077 0.000 0.921 226 N CB 1.616 40.146 38.487 0.072 0.000 1.195 226 N HN 0.942 nan 8.380 nan 0.000 0.492 227 G N 1.376 110.233 108.800 0.095 0.000 2.939 227 G HA2 -0.040 3.920 3.960 0.000 0.000 0.210 227 G HA3 -0.040 3.920 3.960 0.000 0.000 0.210 227 G C 0.118 175.109 174.900 0.152 0.000 1.160 227 G CA -0.010 45.160 45.100 0.117 0.000 0.770 227 G HN 0.500 nan 8.290 nan 0.000 0.543 228 D N 0.719 121.211 120.400 0.154 0.000 3.072 228 D HA 0.275 4.915 4.640 0.000 0.000 0.250 228 D C -0.134 176.273 176.300 0.178 0.000 1.304 228 D CA -0.161 53.958 54.000 0.197 0.000 0.861 228 D CB 0.004 40.932 40.800 0.214 0.000 1.062 228 D HN 0.041 nan 8.370 nan 0.000 0.481 229 C N 0.632 120.039 119.300 0.178 0.000 2.411 229 C HA 0.738 5.198 4.460 0.000 0.000 0.330 229 C C 0.174 175.308 174.990 0.240 0.000 1.224 229 C CA -0.798 58.315 59.018 0.157 0.000 1.770 229 C CB 0.492 28.387 27.740 0.260 0.000 2.297 229 C HN 0.592 nan 8.230 nan 0.000 0.507 230 H N -0.350 118.850 119.070 0.217 0.000 2.960 230 H HA 0.751 5.307 4.556 0.000 0.000 0.338 230 H C -1.058 174.416 175.328 0.244 0.000 1.261 230 H CA -0.975 55.199 56.048 0.211 0.000 1.136 230 H CB 0.701 30.582 29.762 0.197 0.000 1.875 230 H HN 0.671 nan 8.280 nan 0.000 0.550 231 I N 0.901 121.682 120.570 0.352 0.000 2.677 231 I HA 0.433 4.603 4.170 0.000 0.000 0.305 231 I C -0.859 175.475 176.117 0.361 0.000 0.988 231 I CA -1.073 60.390 61.300 0.272 0.000 1.260 231 I CB 0.592 38.709 38.000 0.196 0.000 1.410 231 I HN 0.587 nan 8.210 nan 0.000 0.523 232 I N 7.182 127.902 120.570 0.251 0.000 2.468 232 I HA 0.257 4.427 4.170 0.000 0.000 0.284 232 I C -0.953 175.268 176.117 0.173 0.000 1.038 232 I CA -0.506 60.945 61.300 0.251 0.000 1.083 232 I CB 1.621 39.769 38.000 0.247 0.000 1.223 232 I HN 0.371 nan 8.210 nan 0.000 0.443 233 L N 6.990 128.314 121.223 0.168 0.000 2.278 233 L HA 0.361 4.701 4.340 0.000 0.000 0.287 233 L C 0.708 177.664 176.870 0.142 0.000 1.072 233 L CA -0.392 54.527 54.840 0.132 0.000 0.819 233 L CB 0.346 42.486 42.059 0.134 0.000 1.176 233 L HN 0.676 nan 8.230 nan 0.000 0.435 234 R N 1.382 121.947 120.500 0.107 0.000 2.596 234 R HA 0.494 4.834 4.340 0.000 0.000 0.369 234 R C 0.350 176.713 176.300 0.105 0.000 1.042 234 R CA -0.159 56.013 56.100 0.119 0.000 1.120 234 R CB 0.221 30.560 30.300 0.064 0.000 1.353 234 R HN 0.625 nan 8.270 nan 0.000 0.564 235 G N -1.049 107.789 108.800 0.065 0.000 2.781 235 G HA2 0.143 4.103 3.960 0.000 0.000 0.683 235 G HA3 0.143 4.103 3.960 0.000 0.000 0.683 235 G C -0.006 174.891 174.900 -0.004 0.000 1.390 235 G CA -0.553 44.557 45.100 0.016 0.000 0.850 235 G HN 0.635 nan 8.290 nan 0.000 0.557 236 G N -0.988 107.792 108.800 -0.033 0.000 3.377 236 G HA2 0.584 4.544 3.960 0.000 0.000 0.182 236 G HA3 0.584 4.544 3.960 0.000 0.000 0.182 236 G C 0.949 175.843 174.900 -0.010 0.000 1.166 236 G CA 0.539 45.625 45.100 -0.023 0.000 0.771 236 G HN 0.788 nan 8.290 nan 0.000 0.701 237 K N 0.330 120.722 120.400 -0.014 0.000 2.365 237 K HA 0.131 4.451 4.320 0.000 0.000 0.199 237 K C -0.128 176.470 176.600 -0.004 0.000 1.045 237 K CA 0.903 57.188 56.287 -0.003 0.000 0.962 237 K CB 0.142 32.641 32.500 -0.003 0.000 0.759 237 K HN 0.191 nan 8.250 nan 0.000 0.469 238 E N -0.144 120.042 120.200 -0.024 0.000 2.366 238 E HA 0.290 4.641 4.350 0.000 0.000 0.278 238 E C -2.778 173.775 176.600 -0.078 0.000 0.923 238 E CA -2.591 53.792 56.400 -0.029 0.000 0.761 238 E CB 1.658 31.346 29.700 -0.020 0.000 1.231 238 E HN -0.238 nan 8.360 nan 0.000 0.443 239 P HA -0.014 nan 4.420 nan 0.000 0.268 239 P C 0.164 177.278 177.300 -0.311 0.000 1.189 239 P CA 0.641 63.685 63.100 -0.093 0.000 0.771 239 P CB 0.505 32.160 31.700 -0.074 0.000 0.822 240 N N 0.098 118.671 118.700 -0.211 0.000 2.220 240 N HA -0.008 4.733 4.740 0.000 0.000 0.195 240 N C 1.146 176.651 175.510 -0.007 0.000 1.123 240 N CA 0.009 52.874 53.050 -0.308 0.000 0.874 240 N CB -0.013 38.404 38.487 -0.117 0.000 0.995 240 N HN 0.567 nan 8.380 nan 0.000 0.498 241 Y N 1.436 121.777 120.300 0.069 0.000 2.439 241 Y HA 0.116 4.666 4.550 0.000 0.000 0.292 241 Y C 1.260 177.220 175.900 0.100 0.000 1.130 241 Y CA -0.461 57.688 58.100 0.082 0.000 1.254 241 Y CB -0.841 37.626 38.460 0.012 0.000 1.000 241 Y HN -0.172 nan 8.280 nan 0.000 0.554 242 S N 0.968 116.581 115.700 -0.145 0.000 2.563 242 S HA 0.216 4.686 4.470 0.000 0.000 0.284 242 S C 1.570 176.181 174.600 0.019 0.000 1.331 242 S CA -0.239 57.924 58.200 -0.062 0.000 1.047 242 S CB 1.255 64.344 63.200 -0.184 0.000 0.859 242 S HN 0.672 nan 8.310 nan 0.000 0.514 243 A N 2.785 125.610 122.820 0.008 0.000 2.024 243 A HA -0.138 4.182 4.320 0.000 0.000 0.220 243 A C 2.151 179.713 177.584 -0.037 0.000 1.164 243 A CA 1.816 53.857 52.037 0.008 0.000 0.643 243 A CB -0.832 18.169 19.000 0.003 0.000 0.806 243 A HN 1.004 nan 8.150 nan 0.000 0.451 244 K N -0.800 119.524 120.400 -0.126 0.000 1.978 244 K HA -0.257 4.063 4.320 0.000 0.000 0.214 244 K C 1.962 178.452 176.600 -0.185 0.000 1.049 244 K CA 1.839 57.999 56.287 -0.212 0.000 0.939 244 K CB -0.474 31.793 32.500 -0.390 0.000 0.721 244 K HN 0.629 nan 8.250 nan 0.000 0.441 245 H N 0.249 119.299 119.070 -0.033 0.000 2.321 245 H HA -0.102 4.454 4.556 0.000 0.000 0.300 245 H C 2.401 177.734 175.328 0.009 0.000 1.087 245 H CA 1.682 57.719 56.048 -0.018 0.000 1.319 245 H CB -0.565 29.178 29.762 -0.031 0.000 1.379 245 H HN 0.074 nan 8.280 nan 0.000 0.501 246 V N 1.518 121.516 119.914 0.141 0.000 2.380 246 V HA -0.306 3.815 4.120 0.000 0.000 0.251 246 V C 2.861 178.995 176.094 0.068 0.000 1.063 246 V CA 1.671 64.033 62.300 0.103 0.000 1.055 246 V CB -1.159 30.718 31.823 0.091 0.000 0.657 246 V HN 0.486 nan 8.190 nan 0.000 0.455 247 A N -0.236 122.608 122.820 0.040 0.000 1.877 247 A HA -0.252 4.068 4.320 0.000 0.000 0.216 247 A C 2.188 179.790 177.584 0.029 0.000 1.186 247 A CA 1.952 54.003 52.037 0.022 0.000 0.620 247 A CB -0.489 18.509 19.000 -0.003 0.000 0.822 247 A HN 0.631 nan 8.150 nan 0.000 0.443 248 E N -0.346 119.875 120.200 0.035 0.000 2.038 248 E HA -0.148 4.202 4.350 0.000 0.000 0.195 248 E C 1.980 178.610 176.600 0.050 0.000 1.000 248 E CA 1.449 57.874 56.400 0.041 0.000 0.803 248 E CB -0.387 29.349 29.700 0.059 0.000 0.750 248 E HN 0.364 nan 8.360 nan 0.000 0.448 249 V N 1.944 121.898 119.914 0.068 0.000 2.392 249 V HA -0.294 3.826 4.120 0.000 0.000 0.249 249 V C 2.089 178.218 176.094 0.058 0.000 1.059 249 V CA 1.876 64.216 62.300 0.067 0.000 1.051 249 V CB -0.498 31.376 31.823 0.084 0.000 0.658 249 V HN 0.240 nan 8.190 nan 0.000 0.455 250 K N -0.138 120.295 120.400 0.054 0.000 2.097 250 K HA -0.205 4.115 4.320 0.000 0.000 0.205 250 K C 2.193 178.815 176.600 0.037 0.000 1.050 250 K CA 1.533 57.848 56.287 0.047 0.000 0.938 250 K CB -0.145 32.380 32.500 0.041 0.000 0.718 250 K HN 0.570 nan 8.250 nan 0.000 0.442 251 E N 0.696 120.915 120.200 0.032 0.000 2.072 251 E HA -0.130 4.220 4.350 0.000 0.000 0.191 251 E C 2.150 178.765 176.600 0.025 0.000 0.985 251 E CA 1.078 57.493 56.400 0.025 0.000 0.801 251 E CB -0.105 29.607 29.700 0.020 0.000 0.750 251 E HN 0.361 nan 8.360 nan 0.000 0.452 252 G N 1.349 110.167 108.800 0.028 0.000 2.418 252 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 252 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 252 G C 1.589 176.504 174.900 0.025 0.000 1.158 252 G CA 0.712 45.827 45.100 0.025 0.000 0.771 252 G HN 0.192 nan 8.290 nan 0.000 0.545 253 L N 0.584 121.827 121.223 0.034 0.000 2.012 253 L HA -0.129 4.212 4.340 0.000 0.000 0.210 253 L C 2.844 179.732 176.870 0.031 0.000 1.073 253 L CA 1.114 55.976 54.840 0.037 0.000 0.748 253 L CB -0.538 41.552 42.059 0.052 0.000 0.891 253 L HN 0.166 nan 8.230 nan 0.000 0.431 254 N N 0.502 119.219 118.700 0.029 0.000 2.018 254 N HA -0.261 4.479 4.740 0.000 0.000 0.196 254 N C 1.759 177.281 175.510 0.019 0.000 1.043 254 N CA 1.457 54.522 53.050 0.024 0.000 0.856 254 N CB -0.424 38.076 38.487 0.022 0.000 1.042 254 N HN 0.293 nan 8.380 nan 0.000 0.423 255 K N 0.898 121.309 120.400 0.017 0.000 2.173 255 K HA -0.098 4.222 4.320 0.000 0.000 0.207 255 K C 1.582 178.189 176.600 0.012 0.000 1.046 255 K CA 1.442 57.736 56.287 0.013 0.000 0.929 255 K CB -0.064 32.443 32.500 0.012 0.000 0.720 255 K HN 0.190 nan 8.250 nan 0.000 0.453 256 A N -0.281 122.547 122.820 0.013 0.000 2.208 256 A HA 0.197 4.517 4.320 0.000 0.000 0.209 256 A C 1.264 178.856 177.584 0.014 0.000 1.161 256 A CA 0.852 52.895 52.037 0.010 0.000 0.782 256 A CB -0.127 18.877 19.000 0.008 0.000 0.816 256 A HN 0.540 nan 8.150 nan 0.000 0.477 257 G N -1.371 107.439 108.800 0.018 0.000 2.132 257 G HA2 -0.170 3.790 3.960 0.000 0.000 0.228 257 G HA3 -0.170 3.790 3.960 0.000 0.000 0.228 257 G C -0.130 174.787 174.900 0.028 0.000 1.000 257 G CA 0.274 45.386 45.100 0.020 0.000 0.693 257 G HN 0.452 nan 8.290 nan 0.000 0.515 258 L N -0.262 120.980 121.223 0.032 0.000 2.333 258 L HA 0.570 4.910 4.340 0.000 0.000 0.269 258 L C -2.194 174.705 176.870 0.048 0.000 1.010 258 L CA -2.640 52.226 54.840 0.044 0.000 0.818 258 L CB 1.947 44.035 42.059 0.049 0.000 1.306 258 L HN -0.189 nan 8.230 nan 0.000 0.430 259 P HA 0.023 nan 4.420 nan 0.000 0.267 259 P C -0.576 176.759 177.300 0.058 0.000 1.209 259 P CA -0.152 62.979 63.100 0.052 0.000 0.763 259 P CB 0.703 32.437 31.700 0.057 0.000 0.816 260 A N 4.813 127.661 122.820 0.046 0.000 2.993 260 A HA 0.116 4.436 4.320 0.000 0.000 0.281 260 A C 0.302 177.917 177.584 0.051 0.000 1.847 260 A CA 0.208 52.275 52.037 0.049 0.000 1.470 260 A CB -1.059 17.963 19.000 0.038 0.000 1.028 260 A HN 0.572 nan 8.150 nan 0.000 0.604 261 Q N 0.303 120.143 119.800 0.067 0.000 2.359 261 Q HA 0.760 5.100 4.340 0.000 0.000 0.274 261 Q C -0.739 175.317 176.000 0.092 0.000 1.074 261 Q CA -0.953 54.887 55.803 0.061 0.000 0.810 261 Q CB 2.152 30.918 28.738 0.046 0.000 1.342 261 Q HN 0.665 nan 8.270 nan 0.000 0.427 265 D N 5.915 126.451 120.400 0.227 0.000 2.365 265 D HA 0.294 4.934 4.640 0.000 0.000 0.237 265 D C 0.696 177.207 176.300 0.352 0.000 1.190 265 D CA -0.099 54.022 54.000 0.202 0.000 0.867 265 D CB 0.595 41.508 40.800 0.188 0.000 1.050 265 D HN 0.222 nan 8.370 nan 0.000 0.491 266 F N 1.440 121.395 119.950 0.007 0.000 2.333 266 F HA -0.026 4.502 4.527 0.000 0.000 0.300 266 F C 1.781 177.565 175.800 -0.027 0.000 1.083 266 F CA 0.146 58.113 58.000 -0.055 0.000 1.395 266 F CB -0.880 38.063 39.000 -0.096 0.000 1.056 266 F HN 0.227 nan 8.300 nan 0.000 0.529 267 S N -2.391 113.432 115.700 0.206 0.000 2.647 267 S HA 0.489 4.959 4.470 0.000 0.000 0.284 267 S C -0.048 174.628 174.600 0.127 0.000 1.134 267 S CA 0.043 58.279 58.200 0.060 0.000 1.027 267 S CB 0.417 63.531 63.200 -0.143 0.000 1.180 267 S HN 0.459 nan 8.310 nan 0.000 0.521 268 H N -0.586 118.523 119.070 0.065 0.000 1.452 268 H HA -0.267 4.289 4.556 0.000 0.000 0.090 268 H C 1.438 176.804 175.328 0.064 0.000 0.692 268 H CA 1.300 57.384 56.048 0.059 0.000 1.901 268 H CB -1.681 28.114 29.762 0.055 0.000 2.257 268 H HN 0.666 nan 8.280 nan 0.000 0.961 269 A N 0.174 123.131 122.820 0.228 0.000 1.969 269 A HA -0.164 4.156 4.320 0.000 0.000 0.218 269 A C 1.976 179.639 177.584 0.133 0.000 1.169 269 A CA 1.952 54.070 52.037 0.135 0.000 0.635 269 A CB -0.365 18.694 19.000 0.098 0.000 0.810 269 A HN 0.575 nan 8.150 nan 0.000 0.445 270 N N -0.446 118.360 118.700 0.177 0.000 2.396 270 N HA -0.058 4.683 4.740 0.000 0.000 0.180 270 N C 1.588 177.213 175.510 0.190 0.000 1.028 270 N CA 1.309 54.503 53.050 0.240 0.000 0.893 270 N CB -0.062 38.607 38.487 0.304 0.000 0.967 270 N HN 0.431 nan 8.380 nan 0.000 0.440 271 S N -0.312 115.456 115.700 0.114 0.000 2.556 271 S HA 0.102 4.572 4.470 0.000 0.000 0.216 271 S C 0.301 174.925 174.600 0.041 0.000 0.970 271 S CA -0.104 58.125 58.200 0.049 0.000 0.912 271 S CB -0.131 63.085 63.200 0.027 0.000 0.790 271 S HN 0.178 nan 8.310 nan 0.000 0.504 272 S N 1.577 117.316 115.700 0.064 0.000 3.587 272 S HA -0.166 4.304 4.470 0.000 0.000 0.337 272 S C 0.274 174.893 174.600 0.031 0.000 1.119 272 S CA 1.038 59.266 58.200 0.046 0.000 0.976 272 S CB -1.838 61.382 63.200 0.033 0.000 0.922 272 S HN 0.831 nan 8.310 nan 0.000 0.503 273 K N -1.408 119.014 120.400 0.036 0.000 3.088 273 K HA -0.246 4.074 4.320 0.000 0.000 0.273 273 K C -0.347 176.270 176.600 0.027 0.000 1.111 273 K CA 1.251 57.556 56.287 0.029 0.000 0.803 273 K CB -1.325 31.198 32.500 0.038 0.000 1.226 273 K HN 0.720 nan 8.250 nan 0.000 0.485 274 Q N 0.231 120.033 119.800 0.003 0.000 2.523 274 Q HA 0.167 4.507 4.340 0.000 0.000 0.251 274 Q C 0.821 176.770 176.000 -0.085 0.000 1.033 274 Q CA -0.508 55.262 55.803 -0.054 0.000 0.746 274 Q CB 0.370 29.048 28.738 -0.101 0.000 1.189 274 Q HN 0.341 nan 8.270 nan 0.000 0.508 275 F N 1.742 121.667 119.950 -0.043 0.000 2.176 275 F HA -0.309 4.218 4.527 0.000 0.000 0.301 275 F C 1.356 177.133 175.800 -0.038 0.000 1.071 275 F CA 1.278 59.249 58.000 -0.048 0.000 1.289 275 F CB -0.166 38.805 39.000 -0.048 0.000 1.028 275 F HN 0.202 nan 8.300 nan 0.000 0.494 276 K N 1.425 121.340 120.400 -0.810 0.000 2.026 276 K HA -0.139 4.182 4.320 0.000 0.000 0.208 276 K C 1.871 178.332 176.600 -0.231 0.000 1.048 276 K CA 1.732 57.687 56.287 -0.554 0.000 0.929 276 K CB -0.620 31.518 32.500 -0.603 0.000 0.713 276 K HN 0.453 nan 8.250 nan 0.000 0.439 277 K N 1.229 121.512 120.400 -0.195 0.000 2.442 277 K HA -0.100 4.220 4.320 0.000 0.000 0.198 277 K C 1.127 177.650 176.600 -0.127 0.000 1.044 277 K CA 0.551 56.759 56.287 -0.132 0.000 0.948 277 K CB 0.009 32.454 32.500 -0.092 0.000 0.762 277 K HN 0.338 nan 8.250 nan 0.000 0.472 281 V N 1.761 121.318 119.914 -0.595 0.000 2.392 281 V HA -0.275 3.845 4.120 0.000 0.000 0.249 281 V C 2.683 178.127 176.094 -1.084 0.000 1.059 281 V CA 2.157 63.781 62.300 -1.128 0.000 1.051 281 V CB -0.642 30.441 31.823 -1.234 0.000 0.658 281 V HN 0.475 nan 8.190 nan 0.000 0.455 282 C N 0.330 119.078 119.300 -0.919 0.000 2.413 282 C HA -0.129 4.331 4.460 0.000 0.000 0.277 282 C C 3.068 177.864 174.990 -0.322 0.000 1.265 282 C CA 0.854 59.495 59.018 -0.629 0.000 1.752 282 C CB -1.267 26.383 27.740 -0.150 0.000 1.998 282 C HN 0.597 nan 8.230 nan 0.000 0.489 283 A N 0.059 122.722 122.820 -0.262 0.000 1.845 283 A HA -0.227 4.093 4.320 0.000 0.000 0.215 283 A C 2.149 179.656 177.584 -0.128 0.000 1.195 283 A CA 2.196 54.144 52.037 -0.149 0.000 0.616 283 A CB -1.127 17.802 19.000 -0.118 0.000 0.832 283 A HN 0.702 nan 8.150 nan 0.000 0.443 284 D N -0.187 120.122 120.400 -0.151 0.000 2.123 284 D HA -0.126 4.514 4.640 0.000 0.000 0.196 284 D C 1.987 178.262 176.300 -0.042 0.000 0.992 284 D CA 1.838 55.812 54.000 -0.044 0.000 0.833 284 D CB -0.103 40.758 40.800 0.102 0.000 0.954 284 D HN 0.189 nan 8.370 nan 0.000 0.455 285 V N 0.407 120.231 119.914 -0.150 0.000 2.379 285 V HA -0.220 3.900 4.120 0.000 0.000 0.245 285 V C 3.000 179.093 176.094 -0.001 0.000 1.044 285 V CA 1.289 63.552 62.300 -0.061 0.000 1.036 285 V CB -0.619 31.128 31.823 -0.126 0.000 0.664 285 V HN 0.347 nan 8.190 nan 0.000 0.453 286 C N 0.007 119.293 119.300 -0.023 0.000 2.413 286 C HA -0.228 4.232 4.460 0.000 0.000 0.277 286 C C 2.903 177.895 174.990 0.004 0.000 1.265 286 C CA 1.726 60.750 59.018 0.010 0.000 1.752 286 C CB -1.048 26.690 27.740 -0.004 0.000 1.998 286 C HN 0.734 nan 8.230 nan 0.000 0.489 287 Q N 0.664 120.459 119.800 -0.009 0.000 2.030 287 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 287 Q C 2.151 178.157 176.000 0.010 0.000 0.986 287 Q CA 1.945 57.746 55.803 -0.002 0.000 0.843 287 Q CB -0.376 28.358 28.738 -0.006 0.000 0.904 287 Q HN 0.705 nan 8.270 nan 0.000 0.420 288 Q N 0.334 120.145 119.800 0.019 0.000 2.030 288 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 288 Q C 2.321 178.337 176.000 0.026 0.000 0.986 288 Q CA 1.920 57.739 55.803 0.028 0.000 0.843 288 Q CB -0.253 28.512 28.738 0.046 0.000 0.904 288 Q HN 0.506 nan 8.270 nan 0.000 0.420 289 I N 0.758 121.347 120.570 0.031 0.000 2.163 289 I HA -0.315 3.855 4.170 0.000 0.000 0.243 289 I C 2.461 178.587 176.117 0.016 0.000 1.085 289 I CA 1.166 62.482 61.300 0.027 0.000 1.347 289 I CB -0.480 37.540 38.000 0.033 0.000 1.044 289 I HN 0.192 nan 8.210 nan 0.000 0.408 290 A N 0.673 123.501 122.820 0.012 0.000 1.972 290 A HA -0.085 4.235 4.320 0.000 0.000 0.219 290 A C 2.168 179.755 177.584 0.006 0.000 1.169 290 A CA 1.619 53.660 52.037 0.007 0.000 0.635 290 A CB -1.192 17.810 19.000 0.003 0.000 0.810 290 A HN 0.495 nan 8.150 nan 0.000 0.446 291 G N -1.615 107.190 108.800 0.007 0.000 3.234 291 G HA2 0.378 4.338 3.960 0.000 0.000 0.221 291 G HA3 0.378 4.338 3.960 0.000 0.000 0.221 291 G C 1.095 176.000 174.900 0.007 0.000 1.229 291 G CA 0.429 45.533 45.100 0.006 0.000 0.909 291 G HN 1.582 nan 8.290 nan 0.000 0.510 292 G N -0.204 108.600 108.800 0.008 0.000 2.159 292 G HA2 -0.275 3.686 3.960 0.000 0.000 0.256 292 G HA3 -0.275 3.686 3.960 0.000 0.000 0.256 292 G C 0.269 175.175 174.900 0.011 0.000 0.977 292 G CA 0.309 45.414 45.100 0.008 0.000 0.652 292 G HN 0.686 nan 8.290 nan 0.000 0.531 293 E N 0.856 121.065 120.200 0.015 0.000 2.292 293 E HA 0.457 4.807 4.350 0.000 0.000 0.265 293 E C 1.344 177.956 176.600 0.020 0.000 1.093 293 E CA 0.182 56.594 56.400 0.021 0.000 0.922 293 E CB 0.264 29.981 29.700 0.029 0.000 1.001 293 E HN 0.463 nan 8.360 nan 0.000 0.444 294 K N 3.319 123.729 120.400 0.017 0.000 2.354 294 K HA 0.174 4.494 4.320 0.000 0.000 0.194 294 K C 1.615 178.224 176.600 0.015 0.000 1.045 294 K CA 0.559 56.853 56.287 0.013 0.000 1.026 294 K CB 0.422 32.927 32.500 0.008 0.000 0.866 294 K HN 0.473 nan 8.250 nan 0.000 0.530 295 A N 2.018 124.852 122.820 0.024 0.000 1.940 295 A HA -0.107 4.213 4.320 0.000 0.000 0.219 295 A C 1.263 178.864 177.584 0.028 0.000 1.176 295 A CA 0.870 52.924 52.037 0.029 0.000 0.631 295 A CB -0.621 18.403 19.000 0.041 0.000 0.814 295 A HN 0.203 nan 8.150 nan 0.000 0.446 296 I N 2.429 123.019 120.570 0.033 0.000 2.725 296 I HA -0.087 4.084 4.170 0.000 0.000 0.296 296 I C 1.382 177.498 176.117 -0.002 0.000 1.155 296 I CA -0.076 61.244 61.300 0.033 0.000 1.450 296 I CB 0.224 38.258 38.000 0.056 0.000 1.478 296 I HN 0.487 nan 8.210 nan 0.000 0.642 297 I N 2.490 123.038 120.570 -0.036 0.000 3.578 297 I HA 0.371 4.542 4.170 0.000 0.000 0.295 297 I C 0.631 176.680 176.117 -0.113 0.000 1.280 297 I CA 0.461 61.716 61.300 -0.075 0.000 1.347 297 I CB -0.634 37.304 38.000 -0.103 0.000 1.051 297 I HN 0.467 nan 8.210 nan 0.000 0.460 298 G N 0.788 109.522 108.800 -0.110 0.000 2.523 298 G HA2 0.542 4.503 3.960 0.000 0.000 0.291 298 G HA3 0.542 4.503 3.960 0.000 0.000 0.291 298 G C -1.266 173.557 174.900 -0.129 0.000 1.450 298 G CA 0.074 45.084 45.100 -0.150 0.000 0.790 298 G HN 0.434 nan 8.290 nan 0.000 0.496 302 E N 2.708 122.838 120.200 -0.116 0.000 2.014 302 E HA 0.567 4.917 4.350 0.000 0.000 0.275 302 E C -0.219 176.313 176.600 -0.113 0.000 0.997 302 E CA -0.076 56.235 56.400 -0.148 0.000 0.804 302 E CB 1.583 31.181 29.700 -0.170 0.000 1.090 302 E HN 0.750 nan 8.360 nan 0.000 0.401 303 S N 3.194 118.811 115.700 -0.139 0.000 2.599 303 S HA 0.531 5.001 4.470 0.000 0.000 0.287 303 S C -0.908 173.585 174.600 -0.178 0.000 1.105 303 S CA -0.754 57.403 58.200 -0.071 0.000 0.899 303 S CB 2.339 65.552 63.200 0.023 0.000 1.100 303 S HN 0.510 nan 8.310 nan 0.000 0.482 304 H N 0.548 119.559 119.070 -0.099 0.000 3.038 304 H HA 0.537 5.094 4.556 0.000 0.000 0.289 304 H C 0.671 176.124 175.328 0.209 0.000 1.510 304 H CA -0.581 55.376 56.048 -0.151 0.000 1.227 304 H CB 1.062 30.708 29.762 -0.194 0.000 1.880 304 H HN 0.617 nan 8.280 nan 0.000 0.594 305 L N 0.039 121.619 121.223 0.594 0.000 1.973 305 L HA 0.002 4.342 4.340 0.000 0.000 0.208 305 L C 0.540 177.533 176.870 0.205 0.000 1.073 305 L CA 1.071 56.135 54.840 0.373 0.000 0.746 305 L CB -0.149 42.001 42.059 0.151 0.000 0.891 305 L HN 0.081 nan 8.230 nan 0.000 0.433 306 V N 0.704 120.616 119.914 -0.002 0.000 2.439 306 V HA 0.094 4.214 4.120 0.000 0.000 0.282 306 V C 0.288 176.317 176.094 -0.108 0.000 1.039 306 V CA -0.780 61.495 62.300 -0.042 0.000 0.913 306 V CB 1.295 33.061 31.823 -0.095 0.000 0.983 306 V HN 0.319 nan 8.190 nan 0.000 0.460 307 E N 4.216 124.353 120.200 -0.104 0.000 2.391 307 E HA 0.512 4.862 4.350 0.000 0.000 0.255 307 E C 0.553 176.888 176.600 -0.441 0.000 1.187 307 E CA 0.424 56.659 56.400 -0.275 0.000 0.941 307 E CB 0.972 30.549 29.700 -0.206 0.000 1.010 307 E HN 1.099 nan 8.360 nan 0.000 0.458 308 G N 1.385 109.643 108.800 -0.904 0.000 2.527 308 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 308 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 308 G C -0.739 173.914 174.900 -0.412 0.000 1.291 308 G CA -0.011 44.628 45.100 -0.768 0.000 0.904 308 G HN 1.227 nan 8.290 nan 0.000 0.577 309 N N -0.267 118.294 118.700 -0.232 0.000 2.927 309 N HA 0.580 5.321 4.740 0.000 0.000 0.248 309 N C -0.690 174.744 175.510 -0.127 0.000 1.443 309 N CA 0.057 53.008 53.050 -0.166 0.000 0.870 309 N CB 1.373 39.791 38.487 -0.114 0.000 1.444 309 N HN 1.405 nan 8.380 nan 0.000 0.519 310 Q N -1.151 118.570 119.800 -0.132 0.000 2.615 310 Q HA 0.631 4.971 4.340 0.000 0.000 0.298 310 Q C -1.426 174.507 176.000 -0.111 0.000 1.023 310 Q CA -1.037 54.698 55.803 -0.112 0.000 0.768 310 Q CB 1.655 30.317 28.738 -0.127 0.000 1.500 310 Q HN 0.501 nan 8.270 nan 0.000 0.441 311 S N 0.098 115.746 115.700 -0.088 0.000 2.475 311 S HA 0.295 4.765 4.470 0.000 0.000 0.298 311 S C 0.242 174.783 174.600 -0.097 0.000 1.119 311 S CA -0.641 57.514 58.200 -0.075 0.000 1.085 311 S CB 1.090 64.266 63.200 -0.041 0.000 1.028 311 S HN 0.635 nan 8.310 nan 0.000 0.489 312 L N 4.560 125.718 121.223 -0.108 0.000 1.988 312 L HA 0.168 4.508 4.340 0.000 0.000 0.207 312 L C 1.322 178.147 176.870 -0.076 0.000 1.071 312 L CA 2.016 56.777 54.840 -0.131 0.000 0.744 312 L CB -0.891 41.083 42.059 -0.142 0.000 0.893 312 L HN 0.742 nan 8.230 nan 0.000 0.433 313 E N -0.626 119.550 120.200 -0.040 0.000 2.651 313 E HA 0.001 4.351 4.350 0.000 0.000 0.236 313 E C 1.298 177.885 176.600 -0.023 0.000 1.422 313 E CA 0.574 56.961 56.400 -0.022 0.000 1.534 313 E CB -0.730 28.969 29.700 -0.001 0.000 1.381 313 E HN 0.488 nan 8.360 nan 0.000 0.435 314 S N -0.743 114.935 115.700 -0.036 0.000 2.634 314 S HA 0.171 4.641 4.470 0.000 0.000 0.221 314 S C 1.513 176.098 174.600 -0.026 0.000 0.952 314 S CA -0.179 58.003 58.200 -0.031 0.000 0.930 314 S CB -0.036 63.139 63.200 -0.041 0.000 0.780 314 S HN 0.359 nan 8.310 nan 0.000 0.498 315 G N 1.579 110.365 108.800 -0.024 0.000 2.424 315 G HA2 -0.230 3.730 3.960 0.000 0.000 0.294 315 G HA3 -0.230 3.730 3.960 0.000 0.000 0.294 315 G C -0.230 174.659 174.900 -0.019 0.000 0.939 315 G CA 0.818 45.907 45.100 -0.019 0.000 1.143 315 G HN 0.761 nan 8.290 nan 0.000 0.507 316 E N -0.086 120.099 120.200 -0.024 0.000 2.397 316 E HA 0.287 4.638 4.350 0.000 0.000 0.293 316 E C -2.913 173.673 176.600 -0.024 0.000 0.930 316 E CA -1.822 54.565 56.400 -0.021 0.000 0.793 316 E CB 1.169 30.857 29.700 -0.020 0.000 1.259 316 E HN -0.037 nan 8.360 nan 0.000 0.406 317 P HA 0.026 nan 4.420 nan 0.000 0.243 317 P C 0.038 177.333 177.300 -0.008 0.000 1.134 317 P CA 0.318 63.411 63.100 -0.012 0.000 1.109 317 P CB -0.169 31.527 31.700 -0.007 0.000 1.140 318 L N 1.039 122.253 121.223 -0.016 0.000 3.127 318 L HA -0.196 4.144 4.340 0.000 0.000 0.373 318 L C 1.042 177.922 176.870 0.016 0.000 1.223 318 L CA 0.156 54.987 54.840 -0.015 0.000 0.806 318 L CB -0.263 41.792 42.059 -0.008 0.000 1.070 318 L HN 0.340 nan 8.230 nan 0.000 0.630 319 A N 4.024 126.843 122.820 -0.002 0.000 2.401 319 A HA 0.254 4.574 4.320 0.000 0.000 0.259 319 A C -0.544 177.068 177.584 0.047 0.000 1.103 319 A CA -0.323 51.725 52.037 0.017 0.000 0.789 319 A CB 0.208 19.193 19.000 -0.024 0.000 1.035 319 A HN 0.523 nan 8.150 nan 0.000 0.491 320 Y N 1.907 122.180 120.300 -0.043 0.000 2.497 320 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 320 Y C 1.450 177.297 175.900 -0.089 0.000 1.199 320 Y CA 1.011 59.080 58.100 -0.050 0.000 1.425 320 Y CB 0.520 38.956 38.460 -0.040 0.000 1.291 320 Y HN 1.432 nan 8.280 nan 0.000 0.562 321 G N 4.067 112.345 108.800 -0.871 0.000 2.233 321 G HA2 -0.342 3.619 3.960 0.000 0.000 0.270 321 G HA3 -0.342 3.619 3.960 0.000 0.000 0.270 321 G C 0.027 174.446 174.900 -0.801 0.000 1.011 321 G CA 0.625 45.254 45.100 -0.785 0.000 0.762 321 G HN 0.705 nan 8.290 nan 0.000 0.511 322 K N 0.236 120.296 120.400 -0.565 0.000 2.345 322 K HA 0.572 4.892 4.320 0.000 0.000 0.255 322 K C 0.419 176.804 176.600 -0.357 0.000 0.934 322 K CA -0.247 55.762 56.287 -0.464 0.000 0.801 322 K CB 1.382 33.731 32.500 -0.251 0.000 1.137 322 K HN 0.147 nan 8.250 nan 0.000 0.424 323 S N 3.307 118.834 115.700 -0.289 0.000 2.568 323 S HA 0.077 4.547 4.470 0.000 0.000 0.282 323 S C 0.988 175.440 174.600 -0.246 0.000 1.338 323 S CA -0.459 57.658 58.200 -0.139 0.000 1.045 323 S CB 0.117 63.302 63.200 -0.025 0.000 0.873 323 S HN 0.609 nan 8.310 nan 0.000 0.516 324 I N 1.694 122.067 120.570 -0.328 0.000 3.877 324 I HA 0.314 4.484 4.170 0.000 0.000 0.332 324 I C 0.487 176.542 176.117 -0.105 0.000 1.525 324 I CA -0.457 60.665 61.300 -0.298 0.000 1.146 324 I CB -0.305 37.384 38.000 -0.518 0.000 1.137 324 I HN 0.633 nan 8.210 nan 0.000 0.424 325 T N -2.945 111.586 114.554 -0.037 0.000 2.101 325 T HA 0.336 4.686 4.350 0.000 0.000 0.186 325 T C -0.041 174.661 174.700 0.003 0.000 0.743 325 T CA -0.389 61.734 62.100 0.038 0.000 1.232 325 T CB -0.085 68.849 68.868 0.110 0.000 2.686 325 T HN -0.000 nan 8.240 nan 0.000 0.449 326 D N 1.884 122.288 120.400 0.007 0.000 2.400 326 D HA 0.508 5.148 4.640 0.000 0.000 0.238 326 D C 0.116 176.378 176.300 -0.063 0.000 1.157 326 D CA 0.087 54.070 54.000 -0.027 0.000 0.889 326 D CB 0.524 41.280 40.800 -0.074 0.000 1.199 326 D HN 0.824 nan 8.370 nan 0.000 0.436 327 A N 1.152 123.942 122.820 -0.050 0.000 2.401 327 A HA 0.421 4.742 4.320 0.000 0.000 0.259 327 A C -0.177 177.320 177.584 -0.146 0.000 1.103 327 A CA -0.386 51.579 52.037 -0.120 0.000 0.789 327 A CB 0.201 19.233 19.000 0.053 0.000 1.035 327 A HN 0.619 nan 8.150 nan 0.000 0.491 328 C N 2.096 121.209 119.300 -0.312 0.000 2.614 328 C HA 0.631 5.091 4.460 0.000 0.000 0.320 328 C C 0.524 175.338 174.990 -0.294 0.000 1.200 328 C CA -0.793 58.106 59.018 -0.199 0.000 1.700 328 C CB 0.694 28.360 27.740 -0.123 0.000 2.275 328 C HN 0.865 nan 8.230 nan 0.000 0.492 329 I N 1.284 121.844 120.570 -0.016 0.000 2.836 329 I HA 0.547 4.717 4.170 0.000 0.000 0.285 329 I C 0.762 176.877 176.117 -0.003 0.000 1.174 329 I CA 0.335 61.688 61.300 0.090 0.000 1.405 329 I CB 0.002 38.082 38.000 0.134 0.000 1.385 329 I HN 0.761 nan 8.210 nan 0.000 0.594 330 G N 3.735 112.550 108.800 0.025 0.000 2.611 330 G HA2 -0.023 3.937 3.960 0.000 0.000 0.273 330 G HA3 -0.023 3.937 3.960 0.000 0.000 0.273 330 G C 0.291 175.261 174.900 0.117 0.000 1.305 330 G CA -0.579 44.564 45.100 0.071 0.000 1.010 330 G HN 1.060 nan 8.290 nan 0.000 0.509 331 W N -0.151 121.195 121.300 0.077 0.000 2.333 331 W HA -0.118 4.542 4.660 0.000 0.000 0.316 331 W C 2.118 178.673 176.519 0.059 0.000 1.215 331 W CA 1.754 59.152 57.345 0.088 0.000 1.278 331 W CB 0.100 29.607 29.460 0.077 0.000 1.154 331 W HN 0.556 nan 8.180 nan 0.000 0.486 332 E N 0.632 120.795 120.200 -0.062 0.000 2.070 332 E HA -0.245 4.105 4.350 0.000 0.000 0.197 332 E C 1.554 178.031 176.600 -0.204 0.000 1.004 332 E CA 1.799 58.125 56.400 -0.123 0.000 0.805 332 E CB -1.007 28.706 29.700 0.020 0.000 0.744 332 E HN 0.367 nan 8.360 nan 0.000 0.451 333 D N 0.261 120.586 120.400 -0.125 0.000 2.123 333 D HA -0.106 4.534 4.640 0.000 0.000 0.196 333 D C 1.921 178.103 176.300 -0.196 0.000 0.992 333 D CA 1.651 55.591 54.000 -0.100 0.000 0.833 333 D CB -0.337 40.458 40.800 -0.008 0.000 0.954 333 D HN 0.193 nan 8.370 nan 0.000 0.455 334 T N 0.912 115.272 114.554 -0.324 0.000 2.720 334 T HA -0.179 4.172 4.350 0.000 0.000 0.268 334 T C 1.559 175.914 174.700 -0.575 0.000 1.037 334 T CA 1.366 63.194 62.100 -0.454 0.000 1.144 334 T CB -0.209 68.277 68.868 -0.636 0.000 0.864 334 T HN 0.172 nan 8.240 nan 0.000 0.444 335 D N 1.165 121.104 120.400 -0.769 0.000 2.097 335 D HA -0.067 4.573 4.640 0.000 0.000 0.197 335 D C 2.390 178.544 176.300 -0.243 0.000 0.984 335 D CA 1.361 55.055 54.000 -0.510 0.000 0.826 335 D CB -0.184 40.373 40.800 -0.405 0.000 0.973 335 D HN 0.355 nan 8.370 nan 0.000 0.460 336 A N 1.603 124.307 122.820 -0.194 0.000 1.858 336 A HA -0.140 4.180 4.320 0.000 0.000 0.216 336 A C 2.547 180.076 177.584 -0.091 0.000 1.190 336 A CA 1.500 53.472 52.037 -0.107 0.000 0.617 336 A CB -1.158 17.793 19.000 -0.081 0.000 0.827 336 A HN 0.419 nan 8.150 nan 0.000 0.443 337 L N -0.256 120.908 121.223 -0.099 0.000 1.965 337 L HA -0.272 4.068 4.340 0.000 0.000 0.226 337 L C 2.524 179.364 176.870 -0.050 0.000 1.083 337 L CA 2.273 57.082 54.840 -0.052 0.000 0.790 337 L CB -0.448 41.584 42.059 -0.044 0.000 0.898 337 L HN 0.475 nan 8.230 nan 0.000 0.439 338 L N -0.513 120.653 121.223 -0.095 0.000 2.051 338 L HA -0.307 4.033 4.340 0.000 0.000 0.214 338 L C 2.876 179.713 176.870 -0.054 0.000 1.076 338 L CA 1.789 56.579 54.840 -0.083 0.000 0.758 338 L CB -0.616 41.377 42.059 -0.110 0.000 0.890 338 L HN 0.344 nan 8.230 nan 0.000 0.433 339 R N -0.523 119.943 120.500 -0.056 0.000 2.081 339 R HA -0.187 4.153 4.340 0.000 0.000 0.235 339 R C 2.322 178.607 176.300 -0.024 0.000 1.131 339 R CA 1.444 57.523 56.100 -0.037 0.000 0.960 339 R CB -0.360 29.918 30.300 -0.037 0.000 0.856 339 R HN 0.513 nan 8.270 nan 0.000 0.436 340 Q N 0.603 120.390 119.800 -0.021 0.000 2.061 340 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 340 Q C 2.285 178.286 176.000 0.001 0.000 0.984 340 Q CA 1.392 57.189 55.803 -0.010 0.000 0.846 340 Q CB -0.198 28.536 28.738 -0.006 0.000 0.902 340 Q HN 0.353 nan 8.270 nan 0.000 0.421 341 L N 0.159 121.388 121.223 0.009 0.000 2.079 341 L HA -0.223 4.117 4.340 0.000 0.000 0.210 341 L C 2.538 179.406 176.870 -0.003 0.000 1.081 341 L CA 0.941 55.791 54.840 0.015 0.000 0.752 341 L CB -0.676 41.387 42.059 0.007 0.000 0.896 341 L HN 0.239 nan 8.230 nan 0.000 0.433 342 A N 0.494 123.305 122.820 -0.014 0.000 1.865 342 A HA -0.228 4.092 4.320 0.000 0.000 0.217 342 A C 2.096 179.675 177.584 -0.009 0.000 1.191 342 A CA 2.062 54.090 52.037 -0.015 0.000 0.623 342 A CB -0.601 18.388 19.000 -0.017 0.000 0.826 342 A HN 0.466 nan 8.150 nan 0.000 0.444 343 N N 0.463 119.158 118.700 -0.008 0.000 2.106 343 N HA -0.113 4.627 4.740 0.000 0.000 0.188 343 N C 1.951 177.460 175.510 -0.003 0.000 1.029 343 N CA 1.582 54.628 53.050 -0.006 0.000 0.848 343 N CB -0.725 37.758 38.487 -0.007 0.000 1.007 343 N HN 0.462 nan 8.380 nan 0.000 0.423 344 A N 1.076 123.896 122.820 0.000 0.000 1.986 344 A HA -0.122 4.198 4.320 0.000 0.000 0.220 344 A C 2.515 180.101 177.584 0.004 0.000 1.171 344 A CA 1.438 53.478 52.037 0.005 0.000 0.640 344 A CB -0.769 18.239 19.000 0.013 0.000 0.811 344 A HN 0.139 nan 8.150 nan 0.000 0.451 345 V N -0.309 119.605 119.914 0.001 0.000 2.453 345 V HA -0.223 3.897 4.120 0.000 0.000 0.247 345 V C 2.405 178.497 176.094 -0.003 0.000 1.048 345 V CA 2.184 64.483 62.300 -0.002 0.000 1.049 345 V CB -0.567 31.250 31.823 -0.009 0.000 0.672 345 V HN 0.551 nan 8.190 nan 0.000 0.457 346 K N 0.364 120.762 120.400 -0.004 0.000 2.002 346 K HA -0.131 4.189 4.320 0.000 0.000 0.209 346 K C 2.373 178.972 176.600 -0.002 0.000 1.048 346 K CA 1.484 57.768 56.287 -0.004 0.000 0.930 346 K CB -0.502 31.995 32.500 -0.004 0.000 0.714 346 K HN 0.440 nan 8.250 nan 0.000 0.438 347 A N 1.994 124.813 122.820 -0.001 0.000 1.859 347 A HA -0.264 4.056 4.320 0.000 0.000 0.218 347 A C 2.104 179.689 177.584 0.000 0.000 1.209 347 A CA 1.913 53.950 52.037 -0.001 0.000 0.639 347 A CB -0.781 18.219 19.000 -0.000 0.000 0.835 347 A HN 0.275 nan 8.150 nan 0.000 0.450 348 R N -0.426 120.075 120.500 0.002 0.000 2.226 348 R HA -0.189 4.151 4.340 0.000 0.000 0.246 348 R C 2.212 178.512 176.300 0.001 0.000 1.161 348 R CA 1.768 57.870 56.100 0.002 0.000 0.997 348 R CB -0.237 30.065 30.300 0.004 0.000 0.870 348 R HN 0.682 nan 8.270 nan 0.000 0.465 349 R N -0.511 119.988 120.500 -0.001 0.000 1.909 349 R HA 0.078 4.418 4.340 0.000 0.000 0.181 349 R C 0.911 177.210 176.300 -0.002 0.000 1.604 349 R CA 0.661 56.760 56.100 -0.002 0.000 1.298 349 R CB -0.713 29.585 30.300 -0.003 0.000 0.937 349 R HN 0.179 nan 8.270 nan 0.000 0.490 350 G N 0.000 108.799 108.800 -0.002 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925