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 1rbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 R N 0.883 121.400 120.500 0.029 0.000 2.254 2 R HA 0.585 4.925 4.340 0.000 0.000 0.318 2 R C -0.877 175.435 176.300 0.020 0.000 1.031 2 R CA -0.483 55.636 56.100 0.031 0.000 0.905 2 R CB 1.621 31.957 30.300 0.061 0.000 1.050 2 R HN 0.419 nan 8.270 nan 0.000 0.456 3 V N 2.241 122.143 119.914 -0.021 0.000 2.495 3 V HA 0.561 4.682 4.120 0.000 0.000 0.298 3 V C -0.059 175.971 176.094 -0.106 0.000 1.031 3 V CA -0.905 61.356 62.300 -0.064 0.000 0.871 3 V CB 1.772 33.539 31.823 -0.092 0.000 0.988 3 V HN 0.899 nan 8.190 nan 0.000 0.432 4 A N 4.288 127.019 122.820 -0.149 0.000 2.305 4 A HA 0.843 5.163 4.320 0.000 0.000 0.322 4 A C -0.695 176.762 177.584 -0.211 0.000 1.187 4 A CA -0.513 51.401 52.037 -0.204 0.000 0.825 4 A CB 1.317 20.165 19.000 -0.253 0.000 1.164 4 A HN 0.697 nan 8.150 nan 0.000 0.498 5 V N 3.805 123.598 119.914 -0.202 0.000 2.409 5 V HA 0.345 4.465 4.120 0.000 0.000 0.291 5 V C -0.191 175.789 176.094 -0.190 0.000 1.020 5 V CA -0.332 61.863 62.300 -0.175 0.000 0.848 5 V CB 1.125 32.864 31.823 -0.140 0.000 0.990 5 V HN 0.751 nan 8.190 nan 0.000 0.430 6 L N 6.565 127.646 121.223 -0.237 0.000 2.307 6 L HA 0.719 5.059 4.340 0.000 0.000 0.282 6 L C -0.212 176.631 176.870 -0.045 0.000 1.051 6 L CA -0.419 54.219 54.840 -0.338 0.000 0.804 6 L CB 1.404 42.898 42.059 -0.941 0.000 1.197 6 L HN 0.683 nan 8.230 nan 0.000 0.431 7 I N -1.233 119.421 120.570 0.140 0.000 3.095 7 I HA 0.541 4.711 4.170 0.000 0.000 0.310 7 I C -0.142 176.180 176.117 0.342 0.000 1.196 7 I CA -0.560 60.886 61.300 0.244 0.000 0.985 7 I CB 2.467 40.536 38.000 0.115 0.000 1.250 7 I HN 0.399 nan 8.210 nan 0.000 0.446 8 S N 0.980 116.806 115.700 0.210 0.000 2.817 8 S HA 0.599 5.069 4.470 0.000 0.000 0.262 8 S C 0.233 174.878 174.600 0.074 0.000 1.051 8 S CA 0.095 58.367 58.200 0.120 0.000 1.185 8 S CB 1.017 64.219 63.200 0.004 0.000 1.152 8 S HN 1.101 nan 8.310 nan 0.000 0.653 9 G N 1.110 109.956 108.800 0.077 0.000 3.008 9 G HA2 0.280 4.241 3.960 0.000 0.000 0.148 9 G HA3 0.280 4.241 3.960 0.000 0.000 0.148 9 G C 0.486 175.418 174.900 0.052 0.000 1.184 9 G CA 0.336 45.469 45.100 0.055 0.000 1.087 9 G HN -0.001 nan 8.290 nan 0.000 0.602 10 T N 0.578 115.161 114.554 0.049 0.000 2.699 10 T HA 0.157 4.508 4.350 0.000 0.000 0.268 10 T C 1.921 176.646 174.700 0.042 0.000 1.036 10 T CA 2.820 64.946 62.100 0.043 0.000 1.147 10 T CB -0.673 68.223 68.868 0.047 0.000 0.862 10 T HN 2.188 nan 8.240 nan 0.000 0.446 11 G N 0.611 109.444 108.800 0.056 0.000 2.132 11 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 11 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 11 G C 1.168 176.086 174.900 0.029 0.000 0.989 11 G CA 1.183 46.310 45.100 0.045 0.000 0.676 11 G HN 0.776 nan 8.290 nan 0.000 0.522 12 S N -0.000 115.736 115.700 0.060 0.000 2.382 12 S HA -0.157 4.313 4.470 0.000 0.000 0.228 12 S C 2.013 176.572 174.600 -0.069 0.000 1.027 12 S CA 1.705 59.919 58.200 0.022 0.000 0.991 12 S CB -0.277 63.029 63.200 0.177 0.000 0.823 12 S HN 0.484 nan 8.310 nan 0.000 0.469 13 N N 1.678 120.470 118.700 0.153 0.000 2.084 13 N HA -0.005 4.735 4.740 0.000 0.000 0.190 13 N C 1.868 177.408 175.510 0.049 0.000 1.030 13 N CA 1.299 54.473 53.050 0.206 0.000 0.849 13 N CB -0.662 38.043 38.487 0.364 0.000 1.012 13 N HN 0.390 nan 8.380 nan 0.000 0.423 14 L N 1.443 122.681 121.223 0.024 0.000 1.997 14 L HA -0.309 4.031 4.340 0.000 0.000 0.216 14 L C 2.501 179.318 176.870 -0.088 0.000 1.074 14 L CA 1.819 56.632 54.840 -0.046 0.000 0.763 14 L CB -0.345 41.699 42.059 -0.026 0.000 0.890 14 L HN 0.189 nan 8.230 nan 0.000 0.434 15 Q N -0.303 119.439 119.800 -0.097 0.000 2.061 15 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 15 Q C 2.057 177.971 176.000 -0.144 0.000 0.984 15 Q CA 2.423 58.155 55.803 -0.118 0.000 0.846 15 Q CB -0.310 28.350 28.738 -0.129 0.000 0.902 15 Q HN 0.605 nan 8.270 nan 0.000 0.421 16 A N -0.212 122.486 122.820 -0.203 0.000 1.930 16 A HA -0.108 4.212 4.320 0.000 0.000 0.217 16 A C 2.079 179.596 177.584 -0.111 0.000 1.175 16 A CA 1.285 53.221 52.037 -0.170 0.000 0.627 16 A CB -0.670 18.214 19.000 -0.193 0.000 0.815 16 A HN 0.445 nan 8.150 nan 0.000 0.443 17 L N -0.578 120.564 121.223 -0.135 0.000 2.027 17 L HA -0.176 4.164 4.340 0.000 0.000 0.206 17 L C 2.480 179.271 176.870 -0.132 0.000 1.074 17 L CA 1.254 55.990 54.840 -0.174 0.000 0.745 17 L CB -0.587 41.307 42.059 -0.276 0.000 0.898 17 L HN 0.367 nan 8.230 nan 0.000 0.433 18 I N 0.134 120.635 120.570 -0.114 0.000 2.118 18 I HA -0.350 3.820 4.170 0.000 0.000 0.241 18 I C 2.190 178.263 176.117 -0.072 0.000 1.070 18 I CA 1.515 62.762 61.300 -0.088 0.000 1.327 18 I CB -0.517 37.437 38.000 -0.077 0.000 1.034 18 I HN 0.307 nan 8.210 nan 0.000 0.405 19 D N 0.571 120.929 120.400 -0.070 0.000 2.104 19 D HA -0.170 4.470 4.640 0.000 0.000 0.194 19 D C 2.379 178.651 176.300 -0.046 0.000 0.994 19 D CA 1.938 55.906 54.000 -0.053 0.000 0.830 19 D CB -0.460 40.308 40.800 -0.053 0.000 0.959 19 D HN 0.409 nan 8.370 nan 0.000 0.452 20 S N 0.145 115.813 115.700 -0.053 0.000 2.402 20 S HA -0.137 4.333 4.470 0.000 0.000 0.229 20 S C 2.012 176.584 174.600 -0.046 0.000 1.021 20 S CA 1.702 59.876 58.200 -0.043 0.000 0.974 20 S CB -0.973 62.201 63.200 -0.043 0.000 0.800 20 S HN 0.360 nan 8.310 nan 0.000 0.484 21 T N -0.587 113.931 114.554 -0.061 0.000 3.072 21 T HA 0.151 4.501 4.350 0.000 0.000 0.266 21 T C 1.568 176.244 174.700 -0.040 0.000 1.127 21 T CA 0.449 62.516 62.100 -0.056 0.000 1.107 21 T CB -0.323 68.502 68.868 -0.071 0.000 0.910 21 T HN 0.443 nan 8.240 nan 0.000 0.513 22 R N 0.359 120.837 120.500 -0.036 0.000 2.397 22 R HA 0.240 4.580 4.340 0.000 0.000 0.241 22 R C 0.186 176.474 176.300 -0.020 0.000 0.914 22 R CA -0.226 55.858 56.100 -0.027 0.000 1.071 22 R CB 0.382 30.665 30.300 -0.028 0.000 1.116 22 R HN 0.382 nan 8.270 nan 0.000 0.524 23 E N 2.107 122.296 120.200 -0.020 0.000 2.392 23 E HA 0.093 4.444 4.350 0.000 0.000 0.259 23 E C -2.138 174.455 176.600 -0.010 0.000 1.108 23 E CA -1.715 54.678 56.400 -0.013 0.000 0.916 23 E CB 0.361 30.054 29.700 -0.011 0.000 0.989 23 E HN 0.022 nan 8.360 nan 0.000 0.432 24 P HA 0.093 nan 4.420 nan 0.000 0.274 24 P C -0.313 176.985 177.300 -0.003 0.000 1.231 24 P CA -0.176 62.922 63.100 -0.004 0.000 0.790 24 P CB 0.482 32.181 31.700 -0.002 0.000 0.951 25 N N -2.477 116.221 118.700 -0.003 0.000 2.800 25 N HA -0.156 4.584 4.740 0.000 0.000 0.250 25 N C 0.069 175.576 175.510 -0.005 0.000 1.078 25 N CA 0.968 54.017 53.050 -0.002 0.000 0.804 25 N CB -2.286 36.203 38.487 0.002 0.000 1.135 25 N HN 0.528 nan 8.380 nan 0.000 0.565 26 S N -0.400 115.294 115.700 -0.010 0.000 2.549 26 S HA 0.278 4.748 4.470 0.000 0.000 0.286 26 S C 1.205 175.795 174.600 -0.016 0.000 1.314 26 S CA 0.068 58.258 58.200 -0.016 0.000 1.062 26 S CB 0.599 63.785 63.200 -0.023 0.000 0.865 26 S HN 0.248 nan 8.310 nan 0.000 0.498 27 S N 3.175 118.864 115.700 -0.019 0.000 2.575 27 S HA 0.421 4.891 4.470 0.000 0.000 0.215 27 S C 0.276 174.864 174.600 -0.020 0.000 0.966 27 S CA 0.112 58.302 58.200 -0.016 0.000 0.911 27 S CB 0.075 63.265 63.200 -0.017 0.000 0.780 27 S HN 0.859 nan 8.310 nan 0.000 0.514 28 A N 1.856 124.658 122.820 -0.029 0.000 2.475 28 A HA 0.736 5.057 4.320 0.000 0.000 0.301 28 A C -0.982 176.580 177.584 -0.037 0.000 1.059 28 A CA -0.928 51.087 52.037 -0.036 0.000 0.710 28 A CB 1.262 20.228 19.000 -0.057 0.000 1.288 28 A HN 0.318 nan 8.150 nan 0.000 0.408 29 Q N 1.270 121.049 119.800 -0.034 0.000 2.331 29 Q HA 0.704 5.044 4.340 0.000 0.000 0.272 29 Q C -1.514 174.459 176.000 -0.045 0.000 1.062 29 Q CA -0.612 55.171 55.803 -0.034 0.000 0.806 29 Q CB 1.787 30.516 28.738 -0.015 0.000 1.312 29 Q HN 0.576 nan 8.270 nan 0.000 0.431 30 I N 2.843 123.376 120.570 -0.062 0.000 2.337 30 I HA 0.086 4.256 4.170 0.000 0.000 0.291 30 I C 0.038 176.114 176.117 -0.070 0.000 1.046 30 I CA -0.126 61.124 61.300 -0.082 0.000 1.324 30 I CB 0.703 38.640 38.000 -0.105 0.000 1.409 30 I HN 0.729 nan 8.210 nan 0.000 0.494 31 D N 5.521 125.877 120.400 -0.073 0.000 2.423 31 D HA 0.249 4.889 4.640 0.000 0.000 0.208 31 D C -0.009 176.158 176.300 -0.222 0.000 1.068 31 D CA 0.639 54.611 54.000 -0.048 0.000 0.860 31 D CB 1.309 42.153 40.800 0.073 0.000 0.992 31 D HN 0.302 nan 8.370 nan 0.000 0.504 32 I N 0.384 120.772 120.570 -0.305 0.000 2.775 32 I HA 0.214 4.385 4.170 0.000 0.000 0.295 32 I C -1.848 174.087 176.117 -0.304 0.000 1.287 32 I CA -0.810 60.202 61.300 -0.480 0.000 1.029 32 I CB 2.443 39.925 38.000 -0.864 0.000 1.282 32 I HN -0.389 nan 8.210 nan 0.000 0.426 33 V N 7.717 127.476 119.914 -0.259 0.000 2.487 33 V HA 0.566 4.686 4.120 0.000 0.000 0.298 33 V C -0.350 175.650 176.094 -0.158 0.000 1.028 33 V CA -0.450 61.744 62.300 -0.177 0.000 0.860 33 V CB 1.684 33.436 31.823 -0.119 0.000 0.991 33 V HN 0.486 nan 8.190 nan 0.000 0.427 34 I N 3.534 124.016 120.570 -0.146 0.000 2.406 34 I HA 0.495 4.665 4.170 0.000 0.000 0.290 34 I C -0.047 176.061 176.117 -0.014 0.000 0.999 34 I CA -0.199 61.038 61.300 -0.104 0.000 1.124 34 I CB 2.074 39.972 38.000 -0.170 0.000 1.289 34 I HN 0.592 nan 8.210 nan 0.000 0.441 35 S N 3.391 119.129 115.700 0.064 0.000 2.501 35 S HA 0.287 4.757 4.470 0.000 0.000 0.301 35 S C 0.600 175.349 174.600 0.249 0.000 1.096 35 S CA -0.770 57.527 58.200 0.162 0.000 1.063 35 S CB 1.009 64.278 63.200 0.115 0.000 1.042 35 S HN 0.779 nan 8.310 nan 0.000 0.494 36 N N 3.159 122.082 118.700 0.372 0.000 2.398 36 N HA 0.124 4.864 4.740 0.000 0.000 0.188 36 N C -0.134 175.527 175.510 0.251 0.000 1.122 36 N CA 0.144 53.435 53.050 0.401 0.000 0.866 36 N CB 0.179 38.937 38.487 0.452 0.000 0.970 36 N HN 0.282 nan 8.380 nan 0.000 0.462 37 K N 0.364 120.867 120.400 0.172 0.000 2.427 37 K HA 0.502 4.823 4.320 0.000 0.000 0.252 37 K C -1.086 175.561 176.600 0.078 0.000 0.931 37 K CA -0.891 55.458 56.287 0.104 0.000 0.793 37 K CB 2.333 34.882 32.500 0.082 0.000 1.211 37 K HN 0.124 nan 8.250 nan 0.000 0.426 38 A N 1.099 123.950 122.820 0.052 0.000 2.351 38 A HA 0.537 4.858 4.320 0.000 0.000 0.257 38 A C 0.760 178.363 177.584 0.031 0.000 1.087 38 A CA 0.733 52.794 52.037 0.040 0.000 0.798 38 A CB 0.090 19.106 19.000 0.027 0.000 1.033 38 A HN 1.117 nan 8.150 nan 0.000 0.488 39 A N -0.477 122.359 122.820 0.027 0.000 2.887 39 A HA -0.058 4.262 4.320 0.000 0.000 0.257 39 A C 0.661 178.258 177.584 0.022 0.000 1.372 39 A CA 0.929 52.978 52.037 0.020 0.000 0.879 39 A CB -2.888 16.121 19.000 0.015 0.000 1.082 39 A HN 2.413 nan 8.150 nan 0.000 0.703 40 V N -3.561 116.370 119.914 0.029 0.000 2.686 40 V HA 0.801 4.921 4.120 0.000 0.000 0.295 40 V C 1.498 177.607 176.094 0.025 0.000 1.057 40 V CA 0.216 62.534 62.300 0.030 0.000 1.012 40 V CB 1.073 32.921 31.823 0.042 0.000 1.006 40 V HN 1.650 nan 8.190 nan 0.000 0.477 41 A N 3.329 126.162 122.820 0.022 0.000 2.019 41 A HA 0.060 4.380 4.320 0.000 0.000 0.219 41 A C 2.124 179.716 177.584 0.014 0.000 1.164 41 A CA 1.818 53.865 52.037 0.016 0.000 0.644 41 A CB -1.199 17.810 19.000 0.016 0.000 0.805 41 A HN 1.489 nan 8.150 nan 0.000 0.449 42 G N -0.005 108.808 108.800 0.021 0.000 2.450 42 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 42 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 42 G C 1.498 176.401 174.900 0.005 0.000 1.130 42 G CA 1.065 46.175 45.100 0.017 0.000 0.760 42 G HN 0.468 nan 8.290 nan 0.000 0.557 43 L N 0.501 121.730 121.223 0.010 0.000 2.046 43 L HA -0.050 4.290 4.340 0.000 0.000 0.208 43 L C 2.543 179.411 176.870 -0.004 0.000 1.077 43 L CA 1.241 56.082 54.840 0.002 0.000 0.747 43 L CB -0.369 41.697 42.059 0.012 0.000 0.896 43 L HN 0.095 nan 8.230 nan 0.000 0.432 44 D N 0.353 120.753 120.400 0.000 0.000 2.117 44 D HA -0.175 4.465 4.640 0.000 0.000 0.197 44 D C 2.152 178.447 176.300 -0.009 0.000 0.987 44 D CA 1.224 55.223 54.000 -0.003 0.000 0.829 44 D CB -0.100 40.700 40.800 0.000 0.000 0.961 44 D HN 0.323 nan 8.370 nan 0.000 0.460 45 K N 0.863 121.256 120.400 -0.011 0.000 2.057 45 K HA -0.078 4.242 4.320 0.000 0.000 0.207 45 K C 2.231 178.815 176.600 -0.028 0.000 1.049 45 K CA 1.194 57.469 56.287 -0.020 0.000 0.931 45 K CB -0.112 32.375 32.500 -0.022 0.000 0.714 45 K HN 0.025 nan 8.250 nan 0.000 0.440 46 A N 1.801 124.602 122.820 -0.030 0.000 1.865 46 A HA -0.233 4.087 4.320 0.000 0.000 0.217 46 A C 1.940 179.503 177.584 -0.034 0.000 1.191 46 A CA 1.703 53.716 52.037 -0.041 0.000 0.623 46 A CB -0.465 18.504 19.000 -0.051 0.000 0.826 46 A HN 0.317 nan 8.150 nan 0.000 0.444 47 E N -0.683 119.503 120.200 -0.024 0.000 2.150 47 E HA -0.145 4.205 4.350 0.000 0.000 0.193 47 E C 2.241 178.833 176.600 -0.013 0.000 0.985 47 E CA 0.877 57.268 56.400 -0.016 0.000 0.814 47 E CB -0.147 29.548 29.700 -0.009 0.000 0.752 47 E HN 0.520 nan 8.360 nan 0.000 0.466 48 R N 0.339 120.831 120.500 -0.014 0.000 2.148 48 R HA -0.012 4.329 4.340 0.000 0.000 0.227 48 R C 1.938 178.228 176.300 -0.016 0.000 1.103 48 R CA 0.960 57.052 56.100 -0.013 0.000 0.983 48 R CB -0.023 30.270 30.300 -0.013 0.000 0.874 48 R HN 0.054 nan 8.270 nan 0.000 0.451 49 A N -0.000 122.807 122.820 -0.022 0.000 2.251 49 A HA 0.233 4.554 4.320 0.000 0.000 0.209 49 A C 1.271 178.843 177.584 -0.021 0.000 1.187 49 A CA 0.597 52.619 52.037 -0.025 0.000 0.823 49 A CB 0.007 18.986 19.000 -0.035 0.000 0.846 49 A HN 0.391 nan 8.150 nan 0.000 0.486 50 G N -0.612 108.178 108.800 -0.016 0.000 2.176 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 50 G C -0.050 174.843 174.900 -0.011 0.000 1.024 50 G CA 0.429 45.524 45.100 -0.009 0.000 0.755 50 G HN 0.492 nan 8.290 nan 0.000 0.507 51 I N 1.183 121.737 120.570 -0.026 0.000 2.354 51 I HA 0.343 4.514 4.170 0.000 0.000 0.292 51 I C -1.882 174.201 176.117 -0.056 0.000 0.989 51 I CA -2.684 58.589 61.300 -0.045 0.000 1.188 51 I CB 1.839 39.798 38.000 -0.068 0.000 1.342 51 I HN -0.151 nan 8.210 nan 0.000 0.457 52 P HA 0.091 nan 4.420 nan 0.000 0.267 52 P C -0.585 176.632 177.300 -0.138 0.000 1.200 52 P CA -0.100 62.958 63.100 -0.071 0.000 0.772 52 P CB 0.443 32.110 31.700 -0.055 0.000 0.855 53 T N 0.266 114.768 114.554 -0.086 0.000 2.916 53 T HA 0.748 5.098 4.350 0.000 0.000 0.292 53 T C -0.486 174.180 174.700 -0.056 0.000 1.055 53 T CA -1.037 61.011 62.100 -0.085 0.000 1.009 53 T CB 1.687 70.531 68.868 -0.041 0.000 1.118 53 T HN 0.162 nan 8.240 nan 0.000 0.497 54 R N 0.860 121.329 120.500 -0.053 0.000 2.673 54 R HA 0.638 4.979 4.340 0.000 0.000 0.281 54 R C -1.461 174.855 176.300 0.027 0.000 0.991 54 R CA -0.826 55.273 56.100 -0.002 0.000 0.896 54 R CB 2.385 32.684 30.300 -0.001 0.000 1.201 54 R HN 0.609 nan 8.270 nan 0.000 0.457 55 V N 4.212 124.163 119.914 0.060 0.000 2.347 55 V HA 0.462 4.582 4.120 0.000 0.000 0.280 55 V C 0.259 176.438 176.094 0.142 0.000 1.021 55 V CA -0.553 61.805 62.300 0.097 0.000 0.847 55 V CB 1.353 33.227 31.823 0.084 0.000 0.990 55 V HN 0.550 nan 8.190 nan 0.000 0.444 56 I N 4.630 125.324 120.570 0.207 0.000 2.428 56 I HA 0.306 4.476 4.170 0.000 0.000 0.279 56 I C 0.218 176.613 176.117 0.463 0.000 1.040 56 I CA -0.343 61.146 61.300 0.315 0.000 1.171 56 I CB 1.085 39.214 38.000 0.216 0.000 1.312 56 I HN 0.489 nan 8.210 nan 0.000 0.470 57 N N 5.719 124.630 118.700 0.352 0.000 2.406 57 N HA -0.053 4.687 4.740 0.000 0.000 0.265 57 N C 1.504 177.158 175.510 0.239 0.000 1.203 57 N CA 0.206 53.377 53.050 0.203 0.000 0.945 57 N CB 0.504 39.023 38.487 0.053 0.000 1.165 57 N HN 0.542 nan 8.380 nan 0.000 0.485 58 H N 3.459 122.526 119.070 -0.006 0.000 2.457 58 H HA -0.082 4.474 4.556 0.000 0.000 0.297 58 H C 0.381 175.653 175.328 -0.093 0.000 1.092 58 H CA 1.195 56.994 56.048 -0.415 0.000 1.309 58 H CB 0.227 29.295 29.762 -1.156 0.000 1.382 58 H HN 0.476 nan 8.280 nan 0.000 0.535 59 K N 0.793 120.859 120.400 -0.555 0.000 2.442 59 K HA 0.067 4.388 4.320 0.000 0.000 0.198 59 K C 1.739 178.251 176.600 -0.147 0.000 1.042 59 K CA 0.493 56.582 56.287 -0.329 0.000 0.958 59 K CB 0.197 32.478 32.500 -0.365 0.000 0.766 59 K HN 0.343 nan 8.250 nan 0.000 0.474 60 L N 0.213 121.360 121.223 -0.128 0.000 2.611 60 L HA 0.136 4.476 4.340 0.000 0.000 0.229 60 L C -0.252 176.341 176.870 -0.461 0.000 1.137 60 L CA -0.160 54.513 54.840 -0.277 0.000 0.901 60 L CB -0.113 41.735 42.059 -0.352 0.000 1.098 60 L HN 0.037 nan 8.230 nan 0.000 0.456 61 Y N -0.640 119.680 120.300 0.033 0.000 2.429 61 Y HA 0.272 4.822 4.550 -0.000 0.000 0.342 61 Y C 1.195 177.126 175.900 0.052 0.000 1.004 61 Y CA -0.967 57.181 58.100 0.079 0.000 1.075 61 Y CB 1.424 39.991 38.460 0.178 0.000 1.214 61 Y HN -0.172 nan 8.280 nan 0.000 0.455 62 K N 1.210 121.722 120.400 0.187 0.000 2.097 62 K HA -0.100 4.221 4.320 0.000 0.000 0.205 62 K C -0.201 176.472 176.600 0.121 0.000 1.050 62 K CA 1.445 57.801 56.287 0.114 0.000 0.938 62 K CB -0.134 32.422 32.500 0.092 0.000 0.718 62 K HN 0.777 nan 8.250 nan 0.000 0.442 63 N N -1.877 116.922 118.700 0.165 0.000 2.934 63 N HA 0.178 4.918 4.740 0.000 0.000 0.253 63 N C -0.080 175.530 175.510 0.167 0.000 1.466 63 N CA -0.927 52.203 53.050 0.133 0.000 0.858 63 N CB 0.749 39.297 38.487 0.102 0.000 1.459 63 N HN -0.310 nan 8.380 nan 0.000 0.532 64 R N -0.514 120.067 120.500 0.135 0.000 2.092 64 R HA 0.015 4.355 4.340 0.000 0.000 0.231 64 R C 1.366 177.759 176.300 0.155 0.000 1.119 64 R CA 1.198 57.399 56.100 0.168 0.000 0.970 64 R CB -0.653 29.719 30.300 0.120 0.000 0.864 64 R HN 0.372 nan 8.270 nan 0.000 0.440 65 V N 1.835 121.819 119.914 0.117 0.000 2.287 65 V HA -0.270 3.850 4.120 0.000 0.000 0.248 65 V C 2.149 178.286 176.094 0.071 0.000 1.053 65 V CA 1.919 64.276 62.300 0.096 0.000 1.027 65 V CB -0.401 31.479 31.823 0.094 0.000 0.646 65 V HN 0.379 nan 8.190 nan 0.000 0.447 66 E N -0.800 119.459 120.200 0.098 0.000 2.072 66 E HA -0.229 4.121 4.350 0.000 0.000 0.191 66 E C 2.086 178.617 176.600 -0.116 0.000 0.985 66 E CA 1.520 57.974 56.400 0.089 0.000 0.801 66 E CB -0.261 29.573 29.700 0.223 0.000 0.750 66 E HN 0.659 nan 8.360 nan 0.000 0.452 67 F N 2.921 122.677 119.950 -0.322 0.000 2.102 67 F HA -0.185 4.343 4.527 0.000 0.000 0.298 67 F C 1.580 177.116 175.800 -0.441 0.000 1.105 67 F CA 1.658 59.240 58.000 -0.697 0.000 1.239 67 F CB -0.174 38.637 39.000 -0.314 0.000 0.991 67 F HN -0.153 nan 8.300 nan 0.000 0.474 68 D N -0.058 120.062 120.400 -0.466 0.000 2.182 68 D HA -0.153 4.488 4.640 0.000 0.000 0.201 68 D C 2.461 178.586 176.300 -0.292 0.000 0.986 68 D CA 1.546 55.200 54.000 -0.577 0.000 0.847 68 D CB -0.486 40.131 40.800 -0.306 0.000 0.942 68 D HN 0.303 nan 8.370 nan 0.000 0.467 69 S N 0.278 115.898 115.700 -0.133 0.000 2.368 69 S HA -0.085 4.385 4.470 0.000 0.000 0.224 69 S C 2.109 176.669 174.600 -0.067 0.000 1.029 69 S CA 0.942 59.135 58.200 -0.011 0.000 0.988 69 S CB -0.176 63.041 63.200 0.028 0.000 0.838 69 S HN 0.377 nan 8.310 nan 0.000 0.462 70 A N 1.585 124.279 122.820 -0.210 0.000 1.902 70 A HA -0.070 4.251 4.320 0.000 0.000 0.217 70 A C 2.057 179.531 177.584 -0.183 0.000 1.181 70 A CA 1.233 53.166 52.037 -0.173 0.000 0.623 70 A CB -0.741 18.096 19.000 -0.271 0.000 0.818 70 A HN 0.475 nan 8.150 nan 0.000 0.443 71 I N -0.461 119.886 120.570 -0.372 0.000 2.127 71 I HA -0.270 3.900 4.170 0.000 0.000 0.241 71 I C 2.306 178.398 176.117 -0.042 0.000 1.075 71 I CA 1.943 63.058 61.300 -0.308 0.000 1.334 71 I CB -0.454 37.182 38.000 -0.608 0.000 1.040 71 I HN 0.338 nan 8.210 nan 0.000 0.405 72 D N 0.911 121.387 120.400 0.126 0.000 2.149 72 D HA -0.207 4.433 4.640 0.000 0.000 0.198 72 D C 2.263 178.677 176.300 0.191 0.000 0.990 72 D CA 1.103 55.288 54.000 0.310 0.000 0.839 72 D CB -0.052 40.982 40.800 0.390 0.000 0.948 72 D HN 0.227 nan 8.370 nan 0.000 0.460 73 L N -0.351 120.939 121.223 0.113 0.000 2.012 73 L HA -0.189 4.152 4.340 0.000 0.000 0.210 73 L C 2.321 179.262 176.870 0.119 0.000 1.073 73 L CA 0.990 55.889 54.840 0.099 0.000 0.748 73 L CB -0.242 41.860 42.059 0.072 0.000 0.891 73 L HN 0.051 nan 8.230 nan 0.000 0.431 74 V N -0.261 119.720 119.914 0.112 0.000 2.332 74 V HA -0.314 3.807 4.120 0.000 0.000 0.248 74 V C 2.431 178.667 176.094 0.238 0.000 1.055 74 V CA 1.321 63.726 62.300 0.176 0.000 1.038 74 V CB -0.485 31.393 31.823 0.092 0.000 0.651 74 V HN 0.317 nan 8.190 nan 0.000 0.450 75 L N -0.279 121.037 121.223 0.154 0.000 2.083 75 L HA -0.108 4.232 4.340 0.000 0.000 0.209 75 L C 2.539 179.561 176.870 0.253 0.000 1.083 75 L CA 1.669 56.614 54.840 0.175 0.000 0.752 75 L CB -1.206 40.935 42.059 0.137 0.000 0.899 75 L HN 0.341 nan 8.230 nan 0.000 0.433 76 E N -0.283 120.049 120.200 0.219 0.000 2.072 76 E HA -0.190 4.161 4.350 0.000 0.000 0.191 76 E C 2.103 178.764 176.600 0.100 0.000 0.985 76 E CA 0.758 57.249 56.400 0.152 0.000 0.801 76 E CB -0.066 29.698 29.700 0.107 0.000 0.750 76 E HN 0.539 nan 8.360 nan 0.000 0.452 77 E N -0.559 119.699 120.200 0.097 0.000 2.171 77 E HA -0.166 4.184 4.350 0.000 0.000 0.197 77 E C 1.173 177.662 176.600 -0.184 0.000 0.997 77 E CA 0.912 57.295 56.400 -0.029 0.000 0.810 77 E CB -0.113 29.598 29.700 0.018 0.000 0.738 77 E HN 0.179 nan 8.360 nan 0.000 0.467 78 F N -0.608 119.359 119.950 0.028 0.000 2.664 78 F HA 0.193 4.720 4.527 0.001 0.000 0.303 78 F C 0.935 176.753 175.800 0.030 0.000 1.092 78 F CA -0.031 57.980 58.000 0.019 0.000 1.305 78 F CB 0.772 39.774 39.000 0.003 0.000 1.054 78 F HN -0.297 nan 8.300 nan 0.000 0.565 79 S N 1.357 117.147 115.700 0.149 0.000 3.682 79 S HA -0.161 4.310 4.470 0.000 0.000 0.354 79 S C 0.122 174.813 174.600 0.152 0.000 1.034 79 S CA -0.303 57.965 58.200 0.114 0.000 1.084 79 S CB -1.397 61.837 63.200 0.057 0.000 0.903 79 S HN 0.108 nan 8.310 nan 0.000 0.470 80 I N 2.396 123.097 120.570 0.218 0.000 2.556 80 I HA 0.149 4.319 4.170 0.000 0.000 0.284 80 I C 1.507 177.812 176.117 0.313 0.000 1.114 80 I CA 0.156 61.588 61.300 0.219 0.000 1.418 80 I CB 0.757 38.840 38.000 0.138 0.000 1.394 80 I HN 0.326 nan 8.210 nan 0.000 0.552 81 D N 5.855 126.382 120.400 0.211 0.000 2.201 81 D HA 0.199 4.839 4.640 0.000 0.000 0.209 81 D C 0.563 177.045 176.300 0.304 0.000 0.961 81 D CA 1.243 55.370 54.000 0.211 0.000 0.861 81 D CB 0.922 41.783 40.800 0.102 0.000 0.997 81 D HN 0.363 nan 8.370 nan 0.000 0.486 82 I N 0.911 121.592 120.570 0.185 0.000 2.619 82 I HA 0.185 4.355 4.170 0.000 0.000 0.292 82 I C -0.940 175.150 176.117 -0.045 0.000 1.100 82 I CA -0.811 60.562 61.300 0.121 0.000 1.043 82 I CB 3.311 41.349 38.000 0.063 0.000 1.239 82 I HN -0.382 nan 8.210 nan 0.000 0.420 83 V N 4.685 124.531 119.914 -0.114 0.000 2.398 83 V HA 0.339 4.459 4.120 0.000 0.000 0.286 83 V C -0.475 175.554 176.094 -0.109 0.000 1.026 83 V CA -0.482 61.675 62.300 -0.237 0.000 0.868 83 V CB 1.557 33.100 31.823 -0.466 0.000 0.982 83 V HN 0.778 nan 8.190 nan 0.000 0.443 84 C N 6.321 125.551 119.300 -0.116 0.000 2.281 84 C HA 0.548 5.008 4.460 0.000 0.000 0.325 84 C C 0.168 175.186 174.990 0.047 0.000 1.282 84 C CA -0.861 58.154 59.018 -0.005 0.000 1.640 84 C CB 0.263 27.884 27.740 -0.198 0.000 2.288 84 C HN 0.706 nan 8.230 nan 0.000 0.507 85 L N 3.891 125.218 121.223 0.173 0.000 2.255 85 L HA 0.527 4.867 4.340 0.000 0.000 0.289 85 L C 0.480 177.517 176.870 0.278 0.000 1.046 85 L CA 0.076 55.006 54.840 0.151 0.000 0.816 85 L CB 0.553 42.697 42.059 0.142 0.000 1.197 85 L HN 0.806 nan 8.230 nan 0.000 0.427 86 A N 2.642 125.624 122.820 0.270 0.000 2.709 86 A HA 0.590 4.910 4.320 0.000 0.000 0.332 86 A C 0.886 178.598 177.584 0.213 0.000 1.241 86 A CA 0.085 52.312 52.037 0.316 0.000 0.782 86 A CB 0.581 19.765 19.000 0.307 0.000 1.109 86 A HN 0.983 nan 8.150 nan 0.000 0.472 87 G N 0.486 109.389 108.800 0.171 0.000 2.179 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 87 G C -0.012 174.988 174.900 0.167 0.000 1.010 87 G CA 0.395 45.574 45.100 0.131 0.000 0.736 87 G HN 1.194 nan 8.290 nan 0.000 0.513 88 F N 0.891 120.865 119.950 0.040 0.000 2.504 88 F HA 0.588 5.115 4.527 0.000 0.000 0.369 88 F C 1.222 177.031 175.800 0.015 0.000 1.082 88 F CA -0.898 57.119 58.000 0.028 0.000 1.216 88 F CB 0.603 39.619 39.000 0.027 0.000 1.108 88 F HN 0.038 nan 8.300 nan 0.000 0.554 89 M N 5.681 124.945 119.600 -0.561 0.000 2.404 89 M HA 0.216 4.696 4.480 0.000 0.000 0.271 89 M C -0.264 175.696 176.300 -0.567 0.000 1.128 89 M CA 0.204 55.250 55.300 -0.423 0.000 0.982 89 M CB -0.465 31.975 32.600 -0.266 0.000 1.445 89 M HN 0.305 nan 8.290 nan 0.000 0.495 90 R N 0.832 120.760 120.500 -0.953 0.000 2.338 90 R HA 0.535 4.875 4.340 0.000 0.000 0.317 90 R C -0.389 175.783 176.300 -0.213 0.000 0.968 90 R CA -0.618 55.112 56.100 -0.616 0.000 0.849 90 R CB 1.099 31.017 30.300 -0.637 0.000 1.128 90 R HN 0.218 nan 8.270 nan 0.000 0.448 91 I N 4.311 124.816 120.570 -0.107 0.000 2.533 91 I HA 0.031 4.202 4.170 0.000 0.000 0.284 91 I C 0.512 176.677 176.117 0.081 0.000 1.109 91 I CA 0.084 61.394 61.300 0.017 0.000 1.412 91 I CB 0.373 38.376 38.000 0.004 0.000 1.396 91 I HN 0.224 nan 8.210 nan 0.000 0.543 92 L N 6.102 127.408 121.223 0.139 0.000 2.357 92 L HA 0.295 4.635 4.340 0.000 0.000 0.273 92 L C 0.706 177.666 176.870 0.150 0.000 1.080 92 L CA -0.433 54.488 54.840 0.136 0.000 0.803 92 L CB 1.305 43.462 42.059 0.163 0.000 1.174 92 L HN 0.696 nan 8.230 nan 0.000 0.443 93 S N 1.055 116.842 115.700 0.145 0.000 2.584 93 S HA 0.159 4.629 4.470 0.000 0.000 0.270 93 S C 1.321 176.032 174.600 0.186 0.000 1.346 93 S CA -0.257 58.032 58.200 0.148 0.000 1.018 93 S CB 1.261 64.541 63.200 0.134 0.000 0.899 93 S HN 0.816 nan 8.310 nan 0.000 0.542 94 G N 2.012 110.895 108.800 0.138 0.000 2.681 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 94 G C -1.028 173.954 174.900 0.136 0.000 1.210 94 G CA 1.313 46.486 45.100 0.122 0.000 0.783 94 G HN 0.689 nan 8.290 nan 0.000 0.609 95 P HA -0.026 nan 4.420 nan 0.000 0.217 95 P C 1.595 178.993 177.300 0.162 0.000 1.151 95 P CA 0.581 63.751 63.100 0.116 0.000 0.828 95 P CB -0.122 31.640 31.700 0.103 0.000 0.788 96 F N 0.384 120.398 119.950 0.106 0.000 2.102 96 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 96 F C 2.035 177.980 175.800 0.240 0.000 1.105 96 F CA 1.455 59.562 58.000 0.178 0.000 1.239 96 F CB -0.799 38.279 39.000 0.130 0.000 0.991 96 F HN -0.314 nan 8.300 nan 0.000 0.474 97 V N 0.302 120.425 119.914 0.349 0.000 2.343 97 V HA -0.346 3.775 4.120 0.000 0.000 0.247 97 V C 2.287 178.453 176.094 0.119 0.000 1.051 97 V CA 2.304 64.755 62.300 0.251 0.000 1.036 97 V CB -0.827 31.135 31.823 0.232 0.000 0.654 97 V HN 0.405 nan 8.190 nan 0.000 0.451 98 Q N -0.255 119.589 119.800 0.073 0.000 2.050 98 Q HA -0.277 4.064 4.340 0.000 0.000 0.202 98 Q C 2.365 178.318 176.000 -0.079 0.000 0.980 98 Q CA 2.062 57.868 55.803 0.004 0.000 0.840 98 Q CB -0.265 28.476 28.738 0.005 0.000 0.898 98 Q HN 0.595 nan 8.270 nan 0.000 0.424 99 K N -0.029 120.289 120.400 -0.137 0.000 2.032 99 K HA -0.185 4.135 4.320 0.000 0.000 0.209 99 K C 0.891 177.169 176.600 -0.537 0.000 1.048 99 K CA 1.432 57.508 56.287 -0.353 0.000 0.927 99 K CB -0.073 32.171 32.500 -0.426 0.000 0.712 99 K HN 0.233 nan 8.250 nan 0.000 0.441 100 W N 1.636 122.769 121.300 -0.278 0.000 3.388 100 W HA 0.182 4.842 4.660 -0.000 0.000 0.324 100 W C -0.032 176.425 176.519 -0.104 0.000 1.250 100 W CA -0.857 56.352 57.345 -0.227 0.000 1.809 100 W CB -0.381 28.875 29.460 -0.339 0.000 1.083 100 W HN 0.061 nan 8.180 nan 0.000 0.685 101 N N 0.812 119.518 118.700 0.009 0.000 2.411 101 N HA 0.191 4.932 4.740 0.000 0.000 0.261 101 N C 1.261 176.733 175.510 -0.063 0.000 1.248 101 N CA 2.014 55.059 53.050 -0.008 0.000 0.885 101 N CB 0.590 39.044 38.487 -0.056 0.000 1.062 101 N HN 0.285 nan 8.380 nan 0.000 0.471 102 G N 3.055 111.786 108.800 -0.115 0.000 2.179 102 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 102 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 102 G C 0.684 175.638 174.900 0.089 0.000 0.977 102 G CA 0.384 45.308 45.100 -0.293 0.000 0.641 102 G HN 0.593 nan 8.290 nan 0.000 0.533 103 K N -0.966 119.571 120.400 0.228 0.000 2.438 103 K HA 0.414 4.734 4.320 0.000 0.000 0.206 103 K C 0.458 177.251 176.600 0.322 0.000 1.081 103 K CA 0.075 56.544 56.287 0.304 0.000 1.053 103 K CB 0.817 33.508 32.500 0.319 0.000 0.908 103 K HN 0.566 nan 8.250 nan 0.000 0.556 104 M N 1.698 121.494 119.600 0.326 0.000 2.197 104 M HA 0.402 4.883 4.480 0.000 0.000 0.301 104 M C -1.688 174.713 176.300 0.168 0.000 0.987 104 M CA -0.601 54.817 55.300 0.197 0.000 0.921 104 M CB 1.151 33.853 32.600 0.170 0.000 1.569 104 M HN -0.131 nan 8.290 nan 0.000 0.431 105 L N 3.281 124.546 121.223 0.070 0.000 2.330 105 L HA 0.684 5.025 4.340 0.000 0.000 0.271 105 L C -0.711 176.144 176.870 -0.024 0.000 1.013 105 L CA -0.959 53.871 54.840 -0.017 0.000 0.816 105 L CB 2.017 44.120 42.059 0.073 0.000 1.287 105 L HN 0.721 nan 8.230 nan 0.000 0.435 106 N N 0.987 119.499 118.700 -0.314 0.000 2.229 106 N HA 0.558 5.298 4.740 0.000 0.000 0.298 106 N C -1.583 173.540 175.510 -0.645 0.000 1.114 106 N CA -0.559 52.260 53.050 -0.385 0.000 0.776 106 N CB 2.153 40.396 38.487 -0.407 0.000 1.501 106 N HN 0.519 nan 8.380 nan 0.000 0.474 107 I N 1.944 122.101 120.570 -0.688 0.000 2.354 107 I HA 0.393 4.563 4.170 0.000 0.000 0.292 107 I C -1.182 174.833 176.117 -0.170 0.000 0.989 107 I CA -0.335 60.567 61.300 -0.663 0.000 1.188 107 I CB 0.558 37.984 38.000 -0.958 0.000 1.342 107 I HN 0.714 nan 8.210 nan 0.000 0.457 108 H N 8.230 127.229 119.070 -0.120 0.000 2.609 108 H HA 0.587 5.143 4.556 0.000 0.000 0.344 108 H C -2.480 172.821 175.328 -0.045 0.000 1.040 108 H CA -2.182 53.851 56.048 -0.026 0.000 1.216 108 H CB 2.159 31.966 29.762 0.074 0.000 1.529 108 H HN 0.367 nan 8.280 nan 0.000 0.519 109 P HA 0.088 nan 4.420 nan 0.000 0.226 109 P C -1.011 176.069 177.300 -0.366 0.000 1.758 109 P CA 0.071 62.925 63.100 -0.409 0.000 0.896 109 P CB -0.303 31.146 31.700 -0.418 0.000 1.784 110 S N -0.601 115.025 115.700 -0.123 0.000 2.671 110 S HA 0.491 4.961 4.470 0.000 0.000 0.277 110 S C -0.634 174.067 174.600 0.169 0.000 1.165 110 S CA -0.953 57.329 58.200 0.136 0.000 0.822 110 S CB 0.874 64.268 63.200 0.324 0.000 1.150 110 S HN -0.025 nan 8.310 nan 0.000 0.479 111 L N 2.119 123.418 121.223 0.127 0.000 2.356 111 L HA 0.342 4.682 4.340 0.000 0.000 0.282 111 L C -0.294 176.579 176.870 0.004 0.000 1.132 111 L CA -0.485 54.391 54.840 0.059 0.000 0.923 111 L CB -0.232 41.847 42.059 0.034 0.000 1.278 111 L HN 0.531 nan 8.230 nan 0.000 0.436 112 L N 5.436 126.665 121.223 0.011 0.000 2.529 112 L HA 0.024 4.364 4.340 0.000 0.000 0.287 112 L C -0.952 175.866 176.870 -0.087 0.000 1.241 112 L CA -0.844 53.947 54.840 -0.081 0.000 0.857 112 L CB 0.344 42.316 42.059 -0.146 0.000 1.113 112 L HN 0.424 nan 8.230 nan 0.000 0.504 113 P HA 0.066 nan 4.420 nan 0.000 0.257 113 P C 0.010 177.192 177.300 -0.197 0.000 1.325 113 P CA -0.064 62.947 63.100 -0.149 0.000 0.850 113 P CB 0.455 32.083 31.700 -0.121 0.000 1.324 114 S N 0.930 116.467 115.700 -0.272 0.000 2.564 114 S HA 0.264 4.734 4.470 0.000 0.000 0.278 114 S C -0.011 174.374 174.600 -0.359 0.000 1.333 114 S CA -0.012 57.851 58.200 -0.562 0.000 1.048 114 S CB -0.569 62.069 63.200 -0.937 0.000 0.900 114 S HN 0.145 nan 8.310 nan 0.000 0.505 115 F N -0.140 119.818 119.950 0.014 0.000 2.905 115 F HA -0.182 4.346 4.527 0.000 0.000 0.291 115 F C 0.518 176.371 175.800 0.090 0.000 1.002 115 F CA -0.150 57.876 58.000 0.042 0.000 0.978 115 F CB -2.175 36.850 39.000 0.043 0.000 1.036 115 F HN 0.471 nan 8.300 nan 0.000 0.820 116 K N 0.693 121.150 120.400 0.094 0.000 2.319 116 K HA 0.507 4.828 4.320 0.000 0.000 0.265 116 K C 0.983 177.634 176.600 0.085 0.000 1.000 116 K CA 0.456 56.718 56.287 -0.041 0.000 0.943 116 K CB 0.607 33.046 32.500 -0.102 0.000 0.950 116 K HN 0.763 nan 8.250 nan 0.000 0.485 117 G N 0.034 108.893 108.800 0.098 0.000 2.555 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 117 G C 0.388 175.388 174.900 0.167 0.000 1.275 117 G CA -0.211 44.957 45.100 0.113 0.000 0.871 117 G HN 0.562 nan 8.290 nan 0.000 0.603 118 S N -0.693 115.048 115.700 0.068 0.000 2.515 118 S HA -0.024 4.446 4.470 0.000 0.000 0.231 118 S C 1.167 175.750 174.600 -0.028 0.000 0.987 118 S CA 1.401 59.613 58.200 0.020 0.000 0.936 118 S CB -0.157 63.040 63.200 -0.006 0.000 0.766 118 S HN 1.681 nan 8.310 nan 0.000 0.528 119 N N 1.060 119.747 118.700 -0.021 0.000 2.635 119 N HA 0.472 5.213 4.740 0.000 0.000 0.307 119 N C 0.832 176.287 175.510 -0.092 0.000 1.433 119 N CA 0.146 53.166 53.050 -0.051 0.000 0.973 119 N CB 0.278 38.749 38.487 -0.028 0.000 1.304 119 N HN 0.262 nan 8.380 nan 0.000 0.507 120 A N 0.771 123.494 122.820 -0.162 0.000 1.908 120 A HA -0.224 4.096 4.320 0.000 0.000 0.218 120 A C 1.742 179.142 177.584 -0.306 0.000 1.181 120 A CA 1.268 53.192 52.037 -0.189 0.000 0.627 120 A CB -0.782 18.048 19.000 -0.283 0.000 0.818 120 A HN 0.494 nan 8.150 nan 0.000 0.445 121 H N -0.791 118.188 119.070 -0.151 0.000 2.321 121 H HA -0.117 4.439 4.556 0.000 0.000 0.300 121 H C 2.064 177.272 175.328 -0.199 0.000 1.087 121 H CA 1.599 57.544 56.048 -0.172 0.000 1.319 121 H CB -0.566 29.126 29.762 -0.116 0.000 1.379 121 H HN 0.795 nan 8.280 nan 0.000 0.501 122 E N 1.123 121.301 120.200 -0.036 0.000 2.097 122 E HA -0.224 4.126 4.350 0.000 0.000 0.196 122 E C 1.967 178.472 176.600 -0.158 0.000 1.000 122 E CA 1.308 57.663 56.400 -0.075 0.000 0.804 122 E CB 0.118 29.790 29.700 -0.047 0.000 0.740 122 E HN 0.550 nan 8.360 nan 0.000 0.454 123 Q N -0.262 119.393 119.800 -0.242 0.000 2.119 123 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 123 Q C 2.185 177.741 176.000 -0.740 0.000 0.972 123 Q CA 1.189 56.772 55.803 -0.367 0.000 0.847 123 Q CB -0.083 28.480 28.738 -0.292 0.000 0.903 123 Q HN 0.344 nan 8.270 nan 0.000 0.433 124 A N 0.939 123.194 122.820 -0.942 0.000 1.898 124 A HA -0.136 4.184 4.320 0.000 0.000 0.216 124 A C 2.070 179.453 177.584 -0.336 0.000 1.181 124 A CA 1.028 52.523 52.037 -0.904 0.000 0.620 124 A CB -0.605 18.100 19.000 -0.492 0.000 0.819 124 A HN 0.261 nan 8.150 nan 0.000 0.442 125 L N -0.904 120.189 121.223 -0.216 0.000 2.056 125 L HA -0.189 4.151 4.340 0.000 0.000 0.207 125 L C 2.639 179.456 176.870 -0.089 0.000 1.078 125 L CA 1.788 56.561 54.840 -0.111 0.000 0.749 125 L CB -0.555 41.456 42.059 -0.080 0.000 0.901 125 L HN 0.571 nan 8.230 nan 0.000 0.433 126 E N -0.151 119.986 120.200 -0.105 0.000 2.085 126 E HA -0.234 4.116 4.350 0.000 0.000 0.194 126 E C 1.944 178.525 176.600 -0.032 0.000 0.994 126 E CA 1.901 58.265 56.400 -0.061 0.000 0.801 126 E CB 0.083 29.747 29.700 -0.060 0.000 0.743 126 E HN 0.367 nan 8.360 nan 0.000 0.453 127 T N -1.128 113.403 114.554 -0.039 0.000 2.951 127 T HA 0.035 4.385 4.350 0.000 0.000 0.268 127 T C 1.154 175.887 174.700 0.055 0.000 1.073 127 T CA 1.022 63.154 62.100 0.052 0.000 1.134 127 T CB -0.033 68.949 68.868 0.190 0.000 0.884 127 T HN 0.504 nan 8.240 nan 0.000 0.479 128 G N 1.612 110.425 108.800 0.021 0.000 2.132 128 G HA2 -0.232 3.729 3.960 0.000 0.000 0.228 128 G HA3 -0.232 3.729 3.960 0.000 0.000 0.228 128 G C 0.311 175.241 174.900 0.051 0.000 1.000 128 G CA 0.046 45.161 45.100 0.026 0.000 0.693 128 G HN 0.929 nan 8.290 nan 0.000 0.515 129 V N -1.099 118.868 119.914 0.088 0.000 2.872 129 V HA 0.633 4.753 4.120 0.000 0.000 0.307 129 V C 1.457 177.591 176.094 0.066 0.000 1.072 129 V CA 1.361 63.727 62.300 0.110 0.000 1.148 129 V CB 1.112 33.063 31.823 0.214 0.000 0.954 129 V HN 1.093 nan 8.190 nan 0.000 0.490 130 T N 0.209 114.797 114.554 0.057 0.000 3.040 130 T HA 0.309 4.659 4.350 0.000 0.000 0.250 130 T C 0.320 175.046 174.700 0.043 0.000 1.058 130 T CA 0.202 62.325 62.100 0.038 0.000 0.988 130 T CB 0.089 68.973 68.868 0.027 0.000 0.993 130 T HN 0.655 nan 8.240 nan 0.000 0.519 131 V N 1.324 121.276 119.914 0.063 0.000 2.483 131 V HA 0.650 4.770 4.120 0.000 0.000 0.297 131 V C 0.024 176.180 176.094 0.105 0.000 1.027 131 V CA -0.600 61.739 62.300 0.065 0.000 0.855 131 V CB 1.547 33.400 31.823 0.050 0.000 0.995 131 V HN 0.458 nan 8.190 nan 0.000 0.424 132 T N 2.714 117.331 114.554 0.106 0.000 2.572 132 T HA 0.968 5.318 4.350 0.000 0.000 0.244 132 T C 0.073 174.837 174.700 0.106 0.000 0.860 132 T CA 0.260 62.450 62.100 0.151 0.000 1.125 132 T CB 1.796 70.773 68.868 0.182 0.000 1.491 132 T HN 1.218 nan 8.240 nan 0.000 0.532 133 G N -0.592 108.275 108.800 0.111 0.000 2.399 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.256 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.256 133 G C -0.952 173.988 174.900 0.066 0.000 1.236 133 G CA 0.103 45.248 45.100 0.075 0.000 0.914 133 G HN 1.529 nan 8.290 nan 0.000 0.482 134 C N -1.983 117.345 119.300 0.047 0.000 3.171 134 C HA 0.981 5.442 4.460 0.000 0.000 0.308 134 C C -0.315 174.703 174.990 0.047 0.000 1.334 134 C CA -0.628 58.407 59.018 0.028 0.000 1.473 134 C CB 1.236 28.971 27.740 -0.008 0.000 1.866 134 C HN 1.064 nan 8.230 nan 0.000 0.465 135 T N 1.225 115.815 114.554 0.060 0.000 2.971 135 T HA 0.577 4.927 4.350 0.000 0.000 0.304 135 T C -0.847 173.881 174.700 0.047 0.000 1.038 135 T CA -0.317 61.832 62.100 0.081 0.000 1.007 135 T CB 1.624 70.569 68.868 0.129 0.000 1.055 135 T HN 0.759 nan 8.240 nan 0.000 0.451 136 V N 4.690 124.605 119.914 0.001 0.000 2.394 136 V HA 0.576 4.696 4.120 0.000 0.000 0.282 136 V C -0.263 175.820 176.094 -0.019 0.000 1.031 136 V CA -0.648 61.589 62.300 -0.105 0.000 0.881 136 V CB 0.617 32.381 31.823 -0.098 0.000 0.982 136 V HN 1.073 nan 8.190 nan 0.000 0.451 137 H N 2.153 121.148 119.070 -0.124 0.000 2.895 137 H HA 0.695 5.252 4.556 0.000 0.000 0.373 137 H C -1.107 174.170 175.328 -0.086 0.000 1.174 137 H CA -1.084 54.915 56.048 -0.082 0.000 1.144 137 H CB 0.924 30.682 29.762 -0.007 0.000 1.793 137 H HN 0.323 nan 8.280 nan 0.000 0.551 138 F N 1.241 121.247 119.950 0.094 0.000 2.553 138 F HA 0.201 4.728 4.527 0.000 0.000 0.356 138 F C 0.376 176.259 175.800 0.137 0.000 1.142 138 F CA -0.161 57.879 58.000 0.067 0.000 1.322 138 F CB 0.651 39.699 39.000 0.081 0.000 1.126 138 F HN 0.345 nan 8.300 nan 0.000 0.599 139 V N 3.636 123.725 119.914 0.292 0.000 2.432 139 V HA 0.571 4.691 4.120 0.000 0.000 0.271 139 V C 0.374 176.616 176.094 0.247 0.000 1.046 139 V CA -0.530 61.922 62.300 0.252 0.000 0.945 139 V CB 0.558 32.493 31.823 0.186 0.000 0.992 139 V HN 0.903 nan 8.190 nan 0.000 0.471 140 A N 3.587 126.543 122.820 0.226 0.000 2.309 140 A HA 0.585 4.905 4.320 0.000 0.000 0.317 140 A C 1.002 178.667 177.584 0.135 0.000 1.134 140 A CA -0.487 51.641 52.037 0.153 0.000 0.866 140 A CB 0.822 19.891 19.000 0.115 0.000 1.329 140 A HN 0.805 nan 8.150 nan 0.000 0.477 141 E N -0.160 120.103 120.200 0.105 0.000 2.058 141 E HA -0.184 4.167 4.350 0.000 0.000 0.194 141 E C -0.440 176.207 176.600 0.078 0.000 0.997 141 E CA 1.353 57.811 56.400 0.096 0.000 0.801 141 E CB -0.062 29.682 29.700 0.075 0.000 0.746 141 E HN 0.736 nan 8.360 nan 0.000 0.450 142 D N 0.018 120.452 120.400 0.057 0.000 2.417 142 D HA 0.029 4.669 4.640 0.000 0.000 0.250 142 D C -0.879 175.439 176.300 0.029 0.000 1.166 142 D CA -0.085 53.935 54.000 0.032 0.000 0.881 142 D CB 1.052 41.859 40.800 0.012 0.000 1.164 142 D HN -0.220 nan 8.370 nan 0.000 0.467 143 V N 4.515 124.440 119.914 0.019 0.000 2.617 143 V HA -0.076 4.044 4.120 0.000 0.000 0.304 143 V C 0.456 176.512 176.094 -0.063 0.000 1.040 143 V CA 0.230 62.539 62.300 0.014 0.000 1.149 143 V CB 0.557 32.384 31.823 0.008 0.000 0.914 143 V HN 0.761 nan 8.190 nan 0.000 0.487 144 D N 3.075 123.424 120.400 -0.086 0.000 2.811 144 D HA -0.230 4.410 4.640 0.000 0.000 0.231 144 D C 0.700 176.734 176.300 -0.443 0.000 1.157 144 D CA 1.363 55.138 54.000 -0.376 0.000 0.716 144 D CB -0.747 39.777 40.800 -0.460 0.000 1.077 144 D HN 0.898 nan 8.370 nan 0.000 0.428 145 A N -0.839 121.817 122.820 -0.273 0.000 2.635 145 A HA 0.550 4.870 4.320 0.000 0.000 0.279 145 A C 1.213 178.752 177.584 -0.074 0.000 1.122 145 A CA 0.465 52.398 52.037 -0.174 0.000 0.965 145 A CB 0.620 19.567 19.000 -0.088 0.000 1.221 145 A HN 0.296 nan 8.150 nan 0.000 0.566 146 G N -0.551 108.247 108.800 -0.005 0.000 2.651 146 G HA2 0.419 4.380 3.960 0.000 0.000 0.260 146 G HA3 0.419 4.380 3.960 0.000 0.000 0.260 146 G C -0.176 174.830 174.900 0.177 0.000 1.216 146 G CA -0.311 44.899 45.100 0.183 0.000 0.913 146 G HN 0.203 nan 8.290 nan 0.000 0.535 147 Q N -0.529 119.423 119.800 0.253 0.000 2.311 147 Q HA 0.112 4.452 4.340 0.000 0.000 0.272 147 Q C 0.285 176.455 176.000 0.284 0.000 1.012 147 Q CA 0.331 56.285 55.803 0.252 0.000 0.891 147 Q CB 1.374 30.278 28.738 0.278 0.000 1.201 147 Q HN 0.360 nan 8.270 nan 0.000 0.391 148 I N 3.717 124.401 120.570 0.190 0.000 2.471 148 I HA -0.020 4.150 4.170 0.000 0.000 0.286 148 I C 1.343 177.558 176.117 0.163 0.000 1.079 148 I CA 0.113 61.507 61.300 0.157 0.000 1.398 148 I CB 0.517 38.579 38.000 0.103 0.000 1.403 148 I HN 0.588 nan 8.210 nan 0.000 0.530 149 I N 5.997 126.620 120.570 0.088 0.000 2.681 149 I HA 0.135 4.305 4.170 0.000 0.000 0.247 149 I C 0.331 176.540 176.117 0.153 0.000 1.091 149 I CA 0.684 62.024 61.300 0.066 0.000 1.442 149 I CB 0.162 38.063 38.000 -0.166 0.000 1.219 149 I HN 0.330 nan 8.210 nan 0.000 0.451 150 L N 0.136 121.419 121.223 0.101 0.000 2.424 150 L HA 0.497 4.837 4.340 0.000 0.000 0.258 150 L C -1.293 175.628 176.870 0.085 0.000 0.995 150 L CA -0.612 54.300 54.840 0.121 0.000 0.821 150 L CB 2.435 44.563 42.059 0.116 0.000 1.383 150 L HN 0.125 nan 8.230 nan 0.000 0.410 151 Q N 1.101 120.949 119.800 0.080 0.000 2.456 151 Q HA 0.548 4.888 4.340 0.000 0.000 0.284 151 Q C -1.584 174.449 176.000 0.055 0.000 1.061 151 Q CA -0.829 55.011 55.803 0.061 0.000 0.799 151 Q CB 3.597 32.368 28.738 0.055 0.000 1.445 151 Q HN 0.484 nan 8.270 nan 0.000 0.411 152 E N 0.572 120.800 120.200 0.047 0.000 2.278 152 E HA 0.603 4.953 4.350 0.000 0.000 0.272 152 E C -1.628 174.995 176.600 0.038 0.000 0.890 152 E CA -0.545 55.880 56.400 0.041 0.000 0.770 152 E CB 1.634 31.358 29.700 0.040 0.000 1.212 152 E HN 0.704 nan 8.360 nan 0.000 0.415 153 A N 2.849 125.690 122.820 0.035 0.000 2.371 153 A HA 0.564 4.885 4.320 0.000 0.000 0.257 153 A C -0.672 176.931 177.584 0.032 0.000 1.089 153 A CA -0.324 51.735 52.037 0.036 0.000 0.794 153 A CB 0.889 19.907 19.000 0.030 0.000 1.029 153 A HN 0.363 nan 8.150 nan 0.000 0.488 154 V N 4.226 124.162 119.914 0.036 0.000 2.733 154 V HA 0.419 4.539 4.120 0.000 0.000 0.306 154 V C -2.436 173.674 176.094 0.027 0.000 1.084 154 V CA -1.360 60.956 62.300 0.026 0.000 0.905 154 V CB 2.200 34.037 31.823 0.023 0.000 1.010 154 V HN 0.880 nan 8.190 nan 0.000 0.424 155 P HA 0.226 nan 4.420 nan 0.000 0.271 155 P C -0.667 176.637 177.300 0.008 0.000 1.218 155 P CA -0.009 63.100 63.100 0.015 0.000 0.780 155 P CB 1.136 32.841 31.700 0.008 0.000 0.901 156 V N 3.959 123.881 119.914 0.012 0.000 2.439 156 V HA 0.219 4.340 4.120 0.000 0.000 0.282 156 V C 0.833 176.923 176.094 -0.006 0.000 1.039 156 V CA -0.399 61.900 62.300 -0.001 0.000 0.913 156 V CB 0.789 32.617 31.823 0.007 0.000 0.983 156 V HN 0.434 nan 8.190 nan 0.000 0.460 157 K N 4.131 124.521 120.400 -0.017 0.000 2.172 157 K HA 0.477 4.797 4.320 0.000 0.000 0.276 157 K C -0.039 176.551 176.600 -0.016 0.000 1.013 157 K CA -0.750 55.528 56.287 -0.015 0.000 0.913 157 K CB 1.404 33.892 32.500 -0.020 0.000 1.055 157 K HN 0.544 nan 8.250 nan 0.000 0.461 158 R N 0.383 120.876 120.500 -0.011 0.000 2.504 158 R HA -0.077 4.263 4.340 0.000 0.000 0.291 158 R C 0.997 177.288 176.300 -0.016 0.000 0.974 158 R CA 1.282 57.375 56.100 -0.011 0.000 1.077 158 R CB -0.130 30.166 30.300 -0.007 0.000 0.926 158 R HN 1.059 nan 8.270 nan 0.000 0.407 159 G N 2.263 111.052 108.800 -0.018 0.000 2.176 159 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 159 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 159 G C -0.109 174.774 174.900 -0.028 0.000 0.979 159 G CA -0.036 45.052 45.100 -0.021 0.000 0.641 159 G HN 0.637 nan 8.290 nan 0.000 0.530 160 D N 1.689 122.069 120.400 -0.033 0.000 2.506 160 D HA 0.408 5.049 4.640 0.000 0.000 0.234 160 D C 1.462 177.732 176.300 -0.050 0.000 1.143 160 D CA 1.438 55.409 54.000 -0.047 0.000 0.871 160 D CB 0.875 41.641 40.800 -0.057 0.000 1.190 160 D HN 0.563 nan 8.370 nan 0.000 0.459 161 T N -1.856 112.664 114.554 -0.058 0.000 2.910 161 T HA 0.293 4.644 4.350 0.000 0.000 0.279 161 T C 1.584 176.235 174.700 -0.081 0.000 0.989 161 T CA -0.914 61.152 62.100 -0.057 0.000 0.968 161 T CB 0.721 69.561 68.868 -0.047 0.000 1.135 161 T HN 0.040 nan 8.240 nan 0.000 0.562 162 V N 1.149 121.022 119.914 -0.068 0.000 2.324 162 V HA -0.173 3.947 4.120 0.000 0.000 0.250 162 V C 3.081 179.097 176.094 -0.129 0.000 1.060 162 V CA 2.523 64.775 62.300 -0.079 0.000 1.042 162 V CB -1.628 30.180 31.823 -0.025 0.000 0.650 162 V HN 1.059 nan 8.190 nan 0.000 0.450 163 A N 0.622 123.389 122.820 -0.087 0.000 1.858 163 A HA -0.246 4.074 4.320 0.000 0.000 0.216 163 A C 2.531 180.048 177.584 -0.111 0.000 1.190 163 A CA 2.778 54.765 52.037 -0.084 0.000 0.617 163 A CB -1.100 17.870 19.000 -0.050 0.000 0.827 163 A HN 0.646 nan 8.150 nan 0.000 0.443 164 T N -1.963 112.529 114.554 -0.102 0.000 2.777 164 T HA -0.105 4.246 4.350 0.000 0.000 0.266 164 T C 1.786 176.400 174.700 -0.143 0.000 1.040 164 T CA 1.447 63.488 62.100 -0.098 0.000 1.141 164 T CB -0.490 68.336 68.868 -0.070 0.000 0.868 164 T HN 0.217 nan 8.240 nan 0.000 0.444 165 L N 1.546 122.651 121.223 -0.196 0.000 2.056 165 L HA 0.109 4.449 4.340 0.000 0.000 0.207 165 L C 2.765 179.364 176.870 -0.451 0.000 1.078 165 L CA 1.963 56.640 54.840 -0.271 0.000 0.749 165 L CB -1.208 40.687 42.059 -0.272 0.000 0.901 165 L HN 0.387 nan 8.230 nan 0.000 0.433 166 S N -0.924 114.426 115.700 -0.582 0.000 2.368 166 S HA -0.183 4.287 4.470 0.000 0.000 0.225 166 S C 1.920 176.386 174.600 -0.223 0.000 1.030 166 S CA 1.326 59.188 58.200 -0.562 0.000 0.999 166 S CB -0.318 62.706 63.200 -0.293 0.000 0.844 166 S HN 0.557 nan 8.310 nan 0.000 0.459 167 E N 1.018 121.123 120.200 -0.158 0.000 2.077 167 E HA -0.114 4.236 4.350 0.000 0.000 0.193 167 E C 2.244 178.787 176.600 -0.095 0.000 0.989 167 E CA 0.784 57.128 56.400 -0.094 0.000 0.800 167 E CB -0.438 29.225 29.700 -0.062 0.000 0.746 167 E HN 0.547 nan 8.360 nan 0.000 0.452 168 R N 0.608 121.046 120.500 -0.104 0.000 2.081 168 R HA -0.086 4.254 4.340 0.000 0.000 0.235 168 R C 2.265 178.520 176.300 -0.075 0.000 1.131 168 R CA 1.067 57.121 56.100 -0.077 0.000 0.960 168 R CB 0.001 30.260 30.300 -0.068 0.000 0.856 168 R HN 0.002 nan 8.270 nan 0.000 0.436 169 V N 1.131 120.994 119.914 -0.084 0.000 2.453 169 V HA -0.181 3.939 4.120 0.000 0.000 0.247 169 V C 2.103 178.141 176.094 -0.092 0.000 1.048 169 V CA 1.632 63.909 62.300 -0.039 0.000 1.049 169 V CB -0.341 31.526 31.823 0.073 0.000 0.672 169 V HN 0.335 nan 8.190 nan 0.000 0.457 170 K N -0.083 120.227 120.400 -0.150 0.000 2.103 170 K HA -0.154 4.166 4.320 0.000 0.000 0.207 170 K C 2.080 178.340 176.600 -0.566 0.000 1.048 170 K CA 1.376 57.454 56.287 -0.348 0.000 0.930 170 K CB -0.329 32.001 32.500 -0.283 0.000 0.716 170 K HN 0.370 nan 8.250 nan 0.000 0.444 171 L N 0.232 121.290 121.223 -0.276 0.000 2.079 171 L HA -0.240 4.101 4.340 0.000 0.000 0.210 171 L C 2.533 179.353 176.870 -0.084 0.000 1.081 171 L CA 1.338 56.095 54.840 -0.139 0.000 0.752 171 L CB -0.593 41.440 42.059 -0.042 0.000 0.896 171 L HN 0.253 nan 8.230 nan 0.000 0.433 172 A N -0.420 122.354 122.820 -0.077 0.000 1.930 172 A HA -0.147 4.173 4.320 0.000 0.000 0.215 172 A C 2.125 179.706 177.584 -0.004 0.000 1.176 172 A CA 0.999 53.025 52.037 -0.018 0.000 0.632 172 A CB -0.292 18.705 19.000 -0.005 0.000 0.819 172 A HN 0.405 nan 8.150 nan 0.000 0.445 173 E N -0.433 119.729 120.200 -0.062 0.000 2.085 173 E HA -0.243 4.107 4.350 0.000 0.000 0.194 173 E C 1.639 178.331 176.600 0.154 0.000 0.994 173 E CA 1.574 57.974 56.400 -0.000 0.000 0.801 173 E CB -0.406 29.259 29.700 -0.057 0.000 0.743 173 E HN 0.858 nan 8.360 nan 0.000 0.453 174 H N -0.054 119.071 119.070 0.092 0.000 2.545 174 H HA -0.006 4.551 4.556 0.000 0.000 0.282 174 H C 1.809 177.183 175.328 0.077 0.000 1.020 174 H CA 0.488 56.589 56.048 0.089 0.000 1.243 174 H CB 0.250 30.046 29.762 0.058 0.000 1.377 174 H HN 0.021 nan 8.280 nan 0.000 0.581 175 K N 0.603 121.107 120.400 0.173 0.000 2.078 175 K HA 0.015 4.335 4.320 0.000 0.000 0.203 175 K C 2.154 178.827 176.600 0.123 0.000 1.043 175 K CA 0.927 57.286 56.287 0.120 0.000 0.960 175 K CB 0.215 32.766 32.500 0.085 0.000 0.761 175 K HN 0.260 nan 8.250 nan 0.000 0.448 176 I N -1.667 118.979 120.570 0.126 0.000 2.500 176 I HA -0.095 4.075 4.170 0.000 0.000 0.252 176 I C 2.062 178.297 176.117 0.197 0.000 1.142 176 I CA 0.893 62.269 61.300 0.127 0.000 1.451 176 I CB -0.247 37.808 38.000 0.092 0.000 1.093 176 I HN -0.072 nan 8.210 nan 0.000 0.430 177 F N 3.124 123.090 119.950 0.027 0.000 2.075 177 F HA 0.079 4.606 4.527 0.000 0.000 0.297 177 F C -0.422 175.371 175.800 -0.011 0.000 1.113 177 F CA 0.816 58.819 58.000 0.004 0.000 1.218 177 F CB -2.020 36.995 39.000 0.025 0.000 0.984 177 F HN 0.064 nan 8.300 nan 0.000 0.472 178 P HA -0.130 nan 4.420 nan 0.000 0.216 178 P C 1.562 178.862 177.300 0.001 0.000 1.150 178 P CA 2.327 65.407 63.100 -0.033 0.000 0.837 178 P CB -0.294 31.400 31.700 -0.009 0.000 0.786 179 A N -0.047 122.805 122.820 0.053 0.000 1.930 179 A HA -0.044 4.276 4.320 0.000 0.000 0.217 179 A C 2.305 179.904 177.584 0.025 0.000 1.175 179 A CA 1.919 53.983 52.037 0.045 0.000 0.627 179 A CB -1.516 17.528 19.000 0.073 0.000 0.815 179 A HN 0.194 nan 8.150 nan 0.000 0.443 180 A N -0.550 122.300 122.820 0.049 0.000 1.929 180 A HA 0.063 4.383 4.320 0.000 0.000 0.216 180 A C 2.090 179.644 177.584 -0.051 0.000 1.176 180 A CA 1.546 53.582 52.037 -0.001 0.000 0.628 180 A CB -0.529 18.496 19.000 0.042 0.000 0.816 180 A HN 0.692 nan 8.150 nan 0.000 0.444 181 L N -0.564 120.635 121.223 -0.041 0.000 2.046 181 L HA -0.167 4.173 4.340 0.000 0.000 0.208 181 L C 2.281 179.103 176.870 -0.080 0.000 1.077 181 L CA 2.113 56.896 54.840 -0.096 0.000 0.747 181 L CB -0.649 41.297 42.059 -0.188 0.000 0.896 181 L HN 0.318 nan 8.230 nan 0.000 0.432 182 Q N -0.254 119.507 119.800 -0.065 0.000 2.124 182 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 182 Q C 2.383 178.345 176.000 -0.062 0.000 0.977 182 Q CA 1.935 57.707 55.803 -0.051 0.000 0.850 182 Q CB -0.501 28.218 28.738 -0.031 0.000 0.901 182 Q HN 0.563 nan 8.270 nan 0.000 0.429 183 L N -0.363 120.806 121.223 -0.091 0.000 2.046 183 L HA -0.169 4.172 4.340 0.000 0.000 0.208 183 L C 2.389 179.168 176.870 -0.152 0.000 1.077 183 L CA 0.859 55.602 54.840 -0.162 0.000 0.747 183 L CB -0.429 41.466 42.059 -0.275 0.000 0.896 183 L HN 0.030 nan 8.230 nan 0.000 0.432 184 V N -0.363 119.483 119.914 -0.113 0.000 2.407 184 V HA -0.162 3.958 4.120 0.000 0.000 0.245 184 V C 2.662 178.748 176.094 -0.013 0.000 1.041 184 V CA 1.533 63.809 62.300 -0.040 0.000 1.040 184 V CB -0.747 31.071 31.823 -0.007 0.000 0.671 184 V HN 0.440 nan 8.190 nan 0.000 0.455 185 A N 0.847 123.650 122.820 -0.027 0.000 1.972 185 A HA -0.171 4.149 4.320 0.000 0.000 0.219 185 A C 2.405 179.980 177.584 -0.016 0.000 1.169 185 A CA 2.034 54.061 52.037 -0.016 0.000 0.635 185 A CB -0.558 18.425 19.000 -0.028 0.000 0.810 185 A HN 0.678 nan 8.150 nan 0.000 0.446 186 S N -2.040 113.644 115.700 -0.027 0.000 2.558 186 S HA 0.363 4.833 4.470 0.000 0.000 0.217 186 S C 1.443 176.030 174.600 -0.021 0.000 0.975 186 S CA 1.047 59.234 58.200 -0.022 0.000 0.912 186 S CB -0.321 62.865 63.200 -0.023 0.000 0.776 186 S HN 1.892 nan 8.310 nan 0.000 0.526 187 G N 0.619 109.404 108.800 -0.026 0.000 2.155 187 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 187 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 187 G C 0.716 175.590 174.900 -0.043 0.000 0.983 187 G CA 0.687 45.773 45.100 -0.024 0.000 0.676 187 G HN 0.522 nan 8.290 nan 0.000 0.528 188 T N -0.825 113.682 114.554 -0.078 0.000 2.821 188 T HA 0.209 4.559 4.350 0.000 0.000 0.267 188 T C 1.078 175.632 174.700 -0.243 0.000 1.046 188 T CA 1.464 63.499 62.100 -0.108 0.000 1.139 188 T CB 0.273 69.069 68.868 -0.120 0.000 0.871 188 T HN 0.366 nan 8.240 nan 0.000 0.454 189 V N 1.653 121.380 119.914 -0.312 0.000 2.487 189 V HA 0.472 4.592 4.120 0.000 0.000 0.298 189 V C -0.676 175.383 176.094 -0.058 0.000 1.028 189 V CA -0.804 61.265 62.300 -0.385 0.000 0.860 189 V CB 1.867 33.313 31.823 -0.628 0.000 0.991 189 V HN 0.263 nan 8.190 nan 0.000 0.427 190 Q N 2.784 122.584 119.800 -0.000 0.000 2.423 190 Q HA 0.575 4.915 4.340 0.000 0.000 0.278 190 Q C -1.113 174.843 176.000 -0.072 0.000 1.097 190 Q CA -0.832 54.982 55.803 0.019 0.000 0.809 190 Q CB 3.253 31.973 28.738 -0.029 0.000 1.391 190 Q HN 0.643 nan 8.270 nan 0.000 0.428 191 L N 1.809 122.793 121.223 -0.397 0.000 2.315 191 L HA 0.432 4.773 4.340 0.000 0.000 0.283 191 L C 0.279 177.012 176.870 -0.229 0.000 1.089 191 L CA -0.106 54.437 54.840 -0.495 0.000 0.833 191 L CB 0.292 41.822 42.059 -0.883 0.000 1.170 191 L HN 0.785 nan 8.230 nan 0.000 0.442 192 G N 2.885 111.614 108.800 -0.119 0.000 2.599 192 G HA2 0.080 4.040 3.960 0.000 0.000 0.264 192 G HA3 0.080 4.040 3.960 0.000 0.000 0.264 192 G C 0.430 175.287 174.900 -0.071 0.000 1.200 192 G CA -0.339 44.721 45.100 -0.067 0.000 0.896 192 G HN 0.827 nan 8.290 nan 0.000 0.536 193 E N 0.220 120.390 120.200 -0.050 0.000 2.110 193 E HA -0.172 4.178 4.350 0.000 0.000 0.193 193 E C 1.911 178.490 176.600 -0.035 0.000 0.988 193 E CA 1.226 57.598 56.400 -0.046 0.000 0.804 193 E CB 0.037 29.716 29.700 -0.035 0.000 0.745 193 E HN 0.619 nan 8.360 nan 0.000 0.458 194 N N 0.092 118.778 118.700 -0.023 0.000 2.567 194 N HA -0.050 4.690 4.740 0.000 0.000 0.195 194 N C 1.080 176.582 175.510 -0.014 0.000 1.242 194 N CA 1.050 54.092 53.050 -0.014 0.000 0.884 194 N CB 0.042 38.527 38.487 -0.002 0.000 1.007 194 N HN 0.211 nan 8.380 nan 0.000 0.450 195 G N -0.910 107.871 108.800 -0.030 0.000 2.184 195 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 195 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 195 G C -0.045 174.844 174.900 -0.018 0.000 0.975 195 G CA 0.521 45.602 45.100 -0.033 0.000 0.642 195 G HN 0.446 nan 8.290 nan 0.000 0.536 196 K N -0.042 120.356 120.400 -0.002 0.000 2.123 196 K HA 0.584 4.904 4.320 0.000 0.000 0.248 196 K C 0.471 177.100 176.600 0.048 0.000 0.969 196 K CA -1.115 55.194 56.287 0.035 0.000 0.882 196 K CB 2.070 34.598 32.500 0.047 0.000 1.080 196 K HN 0.282 nan 8.250 nan 0.000 0.441 197 I N 0.696 121.338 120.570 0.120 0.000 2.710 197 I HA -0.093 4.077 4.170 0.000 0.000 0.286 197 I C -0.495 175.737 176.117 0.191 0.000 1.181 197 I CA 0.237 61.650 61.300 0.188 0.000 1.430 197 I CB 0.394 38.573 38.000 0.298 0.000 1.367 197 I HN 0.467 nan 8.210 nan 0.000 0.577 198 C N 8.171 127.567 119.300 0.160 0.000 2.396 198 C HA 0.540 5.000 4.460 0.000 0.000 0.321 198 C C -1.144 173.952 174.990 0.176 0.000 1.233 198 C CA -0.602 58.519 59.018 0.172 0.000 1.440 198 C CB 0.111 27.900 27.740 0.081 0.000 2.110 198 C HN 0.839 nan 8.230 nan 0.000 0.473 199 W N 5.612 126.946 121.300 0.056 0.000 2.391 199 W HA 0.594 5.255 4.660 0.001 0.000 0.311 199 W C 0.071 176.613 176.519 0.038 0.000 1.087 199 W CA -0.380 56.996 57.345 0.052 0.000 1.209 199 W CB 1.227 30.715 29.460 0.046 0.000 1.273 199 W HN 0.564 nan 8.180 nan 0.000 0.482 200 V N 0.000 120.033 119.914 0.198 0.000 2.409 200 V HA 0.000 4.120 4.120 0.000 0.000 0.244 200 V CA 0.000 62.381 62.300 0.135 0.000 1.235 200 V CB 0.000 31.864 31.823 0.069 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556