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 2cfx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 K N 2.223 122.597 120.400 -0.044 0.000 2.179 2 K HA 0.862 5.182 4.320 0.000 0.000 0.238 2 K C -0.966 175.628 176.600 -0.012 0.000 1.033 2 K CA -0.204 56.064 56.287 -0.033 0.000 0.926 2 K CB 0.706 33.191 32.500 -0.026 0.000 1.151 2 K HN 0.553 nan 8.250 nan 0.000 0.492 3 L N 2.608 123.826 121.223 -0.009 0.000 2.345 3 L HA 0.232 4.572 4.340 0.000 0.000 0.274 3 L C -0.165 176.707 176.870 0.003 0.000 0.999 3 L CA -0.626 54.215 54.840 0.002 0.000 0.849 3 L CB 1.570 43.629 42.059 0.000 0.000 1.220 3 L HN 0.916 nan 8.230 nan 0.000 0.422 4 D N 1.647 122.052 120.400 0.008 0.000 2.357 4 D HA -0.048 4.592 4.640 0.000 0.000 0.242 4 D C 0.643 176.947 176.300 0.007 0.000 1.153 4 D CA -0.467 53.537 54.000 0.007 0.000 0.918 4 D CB 1.242 42.048 40.800 0.010 0.000 1.181 4 D HN 0.373 nan 8.370 nan 0.000 0.435 5 Q N 0.111 119.915 119.800 0.006 0.000 2.308 5 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 5 Q C 1.688 177.693 176.000 0.008 0.000 0.985 5 Q CA 1.124 56.930 55.803 0.005 0.000 0.881 5 Q CB -0.207 28.533 28.738 0.004 0.000 0.917 5 Q HN 0.564 nan 8.270 nan 0.000 0.443 6 I N 0.623 121.199 120.570 0.011 0.000 2.252 6 I HA -0.236 3.934 4.170 0.000 0.000 0.245 6 I C 1.449 177.576 176.117 0.017 0.000 1.102 6 I CA 1.420 62.728 61.300 0.014 0.000 1.385 6 I CB -1.027 36.982 38.000 0.014 0.000 1.064 6 I HN 0.314 nan 8.210 nan 0.000 0.414 7 D N 0.740 121.150 120.400 0.018 0.000 2.144 7 D HA -0.131 4.509 4.640 0.000 0.000 0.200 7 D C 2.345 178.653 176.300 0.015 0.000 0.978 7 D CA 1.041 55.053 54.000 0.021 0.000 0.833 7 D CB -0.002 40.812 40.800 0.024 0.000 0.961 7 D HN 0.326 nan 8.370 nan 0.000 0.470 8 L N 0.883 122.112 121.223 0.010 0.000 2.291 8 L HA -0.097 4.243 4.340 0.000 0.000 0.214 8 L C 1.961 178.836 176.870 0.007 0.000 1.120 8 L CA 0.480 55.324 54.840 0.006 0.000 0.799 8 L CB -0.320 41.740 42.059 0.002 0.000 0.925 8 L HN -0.086 nan 8.230 nan 0.000 0.446 9 N N 0.456 119.162 118.700 0.010 0.000 2.171 9 N HA -0.061 4.679 4.740 0.000 0.000 0.184 9 N C 1.906 177.426 175.510 0.016 0.000 1.021 9 N CA 1.160 54.218 53.050 0.012 0.000 0.854 9 N CB -0.072 38.423 38.487 0.012 0.000 0.994 9 N HN 0.256 nan 8.380 nan 0.000 0.426 10 I N 0.853 121.435 120.570 0.020 0.000 2.163 10 I HA -0.194 3.976 4.170 0.000 0.000 0.240 10 I C 2.009 178.142 176.117 0.027 0.000 1.081 10 I CA 0.861 62.178 61.300 0.028 0.000 1.353 10 I CB -0.187 37.834 38.000 0.034 0.000 1.054 10 I HN 0.061 nan 8.210 nan 0.000 0.407 11 I N 0.653 121.234 120.570 0.017 0.000 2.248 11 I HA -0.299 3.871 4.170 0.000 0.000 0.248 11 I C 2.588 178.706 176.117 0.002 0.000 1.107 11 I CA 1.533 62.836 61.300 0.004 0.000 1.373 11 I CB -0.401 37.597 38.000 -0.004 0.000 1.055 11 I HN 0.415 nan 8.210 nan 0.000 0.418 12 E N 0.704 120.909 120.200 0.007 0.000 2.400 12 E HA -0.133 4.217 4.350 0.000 0.000 0.195 12 E C 1.598 178.206 176.600 0.013 0.000 1.012 12 E CA 0.594 56.998 56.400 0.006 0.000 0.875 12 E CB 0.196 29.898 29.700 0.004 0.000 0.859 12 E HN 0.373 nan 8.360 nan 0.000 0.498 13 E N 0.665 120.876 120.200 0.019 0.000 2.216 13 E HA 0.020 4.370 4.350 0.000 0.000 0.192 13 E C 2.172 178.794 176.600 0.037 0.000 0.988 13 E CA 0.322 56.737 56.400 0.026 0.000 0.834 13 E CB 0.044 29.760 29.700 0.027 0.000 0.772 13 E HN 0.347 nan 8.360 nan 0.000 0.479 14 L N 0.410 121.658 121.223 0.043 0.000 2.209 14 L HA -0.030 4.310 4.340 0.000 0.000 0.207 14 L C 2.274 179.174 176.870 0.050 0.000 1.094 14 L CA 0.655 55.537 54.840 0.069 0.000 0.790 14 L CB -0.104 42.012 42.059 0.095 0.000 0.932 14 L HN -0.013 nan 8.230 nan 0.000 0.447 15 K N 0.642 121.054 120.400 0.020 0.000 2.147 15 K HA -0.195 4.125 4.320 0.000 0.000 0.205 15 K C 2.461 179.074 176.600 0.022 0.000 1.049 15 K CA 1.724 58.017 56.287 0.011 0.000 0.936 15 K CB -0.146 32.354 32.500 -0.000 0.000 0.722 15 K HN 0.289 nan 8.250 nan 0.000 0.446 16 K N 1.074 121.489 120.400 0.025 0.000 2.116 16 K HA -0.064 4.256 4.320 0.000 0.000 0.203 16 K C 0.570 177.189 176.600 0.032 0.000 1.052 16 K CA 1.420 57.721 56.287 0.025 0.000 0.952 16 K CB 0.058 32.571 32.500 0.021 0.000 0.729 16 K HN 0.101 nan 8.250 nan 0.000 0.446 17 D N -1.642 118.783 120.400 0.041 0.000 2.478 17 D HA 0.276 4.916 4.640 0.000 0.000 0.240 17 D C -0.183 176.162 176.300 0.076 0.000 1.364 17 D CA -0.256 53.773 54.000 0.049 0.000 0.987 17 D CB 1.688 42.510 40.800 0.036 0.000 1.328 17 D HN -0.033 nan 8.370 nan 0.000 0.584 18 S N 2.565 118.328 115.700 0.104 0.000 2.461 18 S HA 0.009 4.479 4.470 0.000 0.000 0.228 18 S C 1.707 176.385 174.600 0.130 0.000 1.005 18 S CA 0.798 59.115 58.200 0.195 0.000 0.942 18 S CB 0.224 63.571 63.200 0.245 0.000 0.776 18 S HN 0.429 nan 8.310 nan 0.000 0.514 19 R N 0.537 121.073 120.500 0.059 0.000 2.090 19 R HA 0.118 4.458 4.340 0.000 0.000 0.228 19 R C 0.302 176.595 176.300 -0.013 0.000 1.110 19 R CA 0.309 56.412 56.100 0.005 0.000 0.973 19 R CB -0.510 29.794 30.300 0.006 0.000 0.869 19 R HN 0.342 nan 8.270 nan 0.000 0.440 20 L N 2.710 123.940 121.223 0.011 0.000 2.742 20 L HA -0.149 4.192 4.340 0.000 0.000 0.297 20 L C 0.849 177.713 176.870 -0.010 0.000 1.238 20 L CA 0.040 54.884 54.840 0.006 0.000 0.895 20 L CB -0.376 41.697 42.059 0.022 0.000 1.166 20 L HN 0.213 nan 8.230 nan 0.000 0.494 21 S N 4.103 119.794 115.700 -0.014 0.000 2.603 21 S HA 0.267 4.737 4.470 0.000 0.000 0.268 21 S C 1.222 175.817 174.600 -0.008 0.000 1.317 21 S CA -0.900 57.287 58.200 -0.021 0.000 1.012 21 S CB 1.199 64.387 63.200 -0.020 0.000 0.926 21 S HN 0.591 nan 8.310 nan 0.000 0.539 22 M N 1.508 121.102 119.600 -0.009 0.000 2.213 22 M HA -0.098 4.382 4.480 0.000 0.000 0.263 22 M C 2.827 179.129 176.300 0.003 0.000 1.062 22 M CA 2.019 57.319 55.300 0.000 0.000 1.105 22 M CB -2.300 30.300 32.600 -0.001 0.000 1.385 22 M HN 0.949 nan 8.290 nan 0.000 0.417 23 R N 1.801 122.301 120.500 -0.001 0.000 2.193 23 R HA -0.132 4.208 4.340 0.000 0.000 0.229 23 R C 1.605 177.907 176.300 0.003 0.000 1.110 23 R CA 1.722 57.822 56.100 0.000 0.000 0.988 23 R CB -1.412 28.886 30.300 -0.002 0.000 0.871 23 R HN 0.806 nan 8.270 nan 0.000 0.458 24 E N -0.693 119.509 120.200 0.003 0.000 2.460 24 E HA 0.031 4.381 4.350 0.000 0.000 0.200 24 E C 1.706 178.312 176.600 0.011 0.000 1.011 24 E CA 0.289 56.693 56.400 0.006 0.000 0.912 24 E CB 0.026 29.729 29.700 0.005 0.000 0.953 24 E HN 0.357 nan 8.360 nan 0.000 0.494 25 L N 1.807 123.038 121.223 0.013 0.000 2.095 25 L HA 0.223 4.563 4.340 0.000 0.000 0.204 25 L C 1.942 178.821 176.870 0.016 0.000 1.080 25 L CA 1.856 56.707 54.840 0.019 0.000 0.759 25 L CB -0.426 41.648 42.059 0.026 0.000 0.914 25 L HN 0.174 nan 8.230 nan 0.000 0.439 26 G N -1.469 107.338 108.800 0.013 0.000 3.340 26 G HA2 0.301 4.261 3.960 0.000 0.000 0.240 26 G HA3 0.301 4.261 3.960 0.000 0.000 0.240 26 G C 0.926 175.831 174.900 0.009 0.000 1.327 26 G CA 0.548 45.654 45.100 0.011 0.000 1.170 26 G HN 0.487 nan 8.290 nan 0.000 0.520 27 R N -2.038 118.467 120.500 0.009 0.000 2.580 27 R HA 0.562 4.902 4.340 0.000 0.000 0.285 27 R C 1.848 178.153 176.300 0.009 0.000 0.947 27 R CA 1.271 57.376 56.100 0.008 0.000 1.102 27 R CB -0.599 29.704 30.300 0.006 0.000 1.696 27 R HN 0.503 nan 8.270 nan 0.000 0.506 28 K N 1.164 121.571 120.400 0.011 0.000 2.056 28 K HA 0.308 4.628 4.320 0.000 0.000 0.205 28 K C 1.845 178.452 176.600 0.011 0.000 1.035 28 K CA 1.371 57.665 56.287 0.011 0.000 0.955 28 K CB -0.747 31.761 32.500 0.014 0.000 0.769 28 K HN 0.847 nan 8.250 nan 0.000 0.447 29 I N -1.986 118.591 120.570 0.013 0.000 3.686 29 I HA 0.333 4.503 4.170 0.000 0.000 0.308 29 I C 0.960 177.083 176.117 0.010 0.000 1.254 29 I CA 0.430 61.737 61.300 0.012 0.000 1.175 29 I CB -1.219 36.790 38.000 0.015 0.000 1.009 29 I HN 0.283 nan 8.210 nan 0.000 0.459 30 K N 1.397 121.803 120.400 0.009 0.000 4.226 30 K HA -0.142 4.178 4.320 0.000 0.000 0.274 30 K C -0.447 176.158 176.600 0.008 0.000 0.782 30 K CA 1.744 58.036 56.287 0.008 0.000 0.692 30 K CB -2.354 30.150 32.500 0.007 0.000 1.843 30 K HN 0.711 nan 8.250 nan 0.000 0.420 31 L N -0.459 120.770 121.223 0.009 0.000 2.216 31 L HA 0.674 5.014 4.340 0.000 0.000 0.260 31 L C 0.726 177.601 176.870 0.008 0.000 1.036 31 L CA -0.627 54.218 54.840 0.009 0.000 0.914 31 L CB 2.267 44.333 42.059 0.012 0.000 1.501 31 L HN 0.598 nan 8.230 nan 0.000 0.485 32 S N -0.942 114.763 115.700 0.008 0.000 2.442 32 S HA 0.340 4.810 4.470 0.000 0.000 0.297 32 S C -2.200 172.403 174.600 0.006 0.000 1.131 32 S CA -1.385 56.819 58.200 0.006 0.000 1.092 32 S CB 1.387 64.590 63.200 0.005 0.000 0.998 32 S HN 0.324 nan 8.310 nan 0.000 0.478 33 P HA -0.152 nan 4.420 nan 0.000 0.219 33 P C -1.550 175.751 177.300 0.002 0.000 1.149 33 P CA 1.505 64.607 63.100 0.003 0.000 0.835 33 P CB -0.898 30.803 31.700 0.001 0.000 0.778 34 P HA 0.028 nan 4.420 nan 0.000 0.232 34 P C 1.528 178.832 177.300 0.005 0.000 1.170 34 P CA 1.005 64.107 63.100 0.003 0.000 0.824 34 P CB -0.193 31.508 31.700 0.002 0.000 0.896 35 S N -0.014 115.691 115.700 0.007 0.000 2.371 35 S HA -0.085 4.385 4.470 0.000 0.000 0.224 35 S C 1.924 176.532 174.600 0.013 0.000 1.029 35 S CA 1.286 59.492 58.200 0.010 0.000 0.978 35 S CB -1.715 61.491 63.200 0.010 0.000 0.833 35 S HN -0.037 nan 8.310 nan 0.000 0.466 36 V N 3.143 123.066 119.914 0.014 0.000 2.220 36 V HA -0.206 3.914 4.120 0.000 0.000 0.246 36 V C 2.993 179.099 176.094 0.020 0.000 1.049 36 V CA 2.304 64.615 62.300 0.019 0.000 1.003 36 V CB -2.347 29.487 31.823 0.019 0.000 0.634 36 V HN 0.729 nan 8.190 nan 0.000 0.444 37 T N -0.310 114.252 114.554 0.014 0.000 2.755 37 T HA -0.356 3.994 4.350 0.000 0.000 0.266 37 T C 1.685 176.393 174.700 0.012 0.000 1.041 37 T CA 2.111 64.217 62.100 0.010 0.000 1.147 37 T CB -0.463 68.406 68.868 0.002 0.000 0.847 37 T HN 0.562 nan 8.240 nan 0.000 0.478 38 E N 1.612 121.820 120.200 0.012 0.000 2.021 38 E HA -0.026 4.324 4.350 0.000 0.000 0.189 38 E C 2.434 179.045 176.600 0.019 0.000 0.980 38 E CA 1.071 57.478 56.400 0.011 0.000 0.803 38 E CB -0.288 29.418 29.700 0.010 0.000 0.766 38 E HN 0.559 nan 8.360 nan 0.000 0.449 39 R N -0.050 120.466 120.500 0.026 0.000 2.094 39 R HA -0.129 4.211 4.340 0.000 0.000 0.239 39 R C 2.466 178.793 176.300 0.045 0.000 1.137 39 R CA 1.747 57.869 56.100 0.037 0.000 0.943 39 R CB -0.996 29.325 30.300 0.035 0.000 0.850 39 R HN 0.107 nan 8.270 nan 0.000 0.433 40 V N 1.059 121.002 119.914 0.048 0.000 2.546 40 V HA -0.302 3.818 4.120 0.000 0.000 0.254 40 V C 2.942 179.074 176.094 0.063 0.000 1.076 40 V CA 2.423 64.764 62.300 0.068 0.000 1.087 40 V CB -1.002 30.868 31.823 0.079 0.000 0.674 40 V HN 0.550 nan 8.190 nan 0.000 0.470 41 R N -0.490 120.032 120.500 0.035 0.000 2.093 41 R HA -0.046 4.294 4.340 0.000 0.000 0.224 41 R C 2.172 178.467 176.300 -0.008 0.000 1.101 41 R CA 1.814 57.922 56.100 0.013 0.000 0.979 41 R CB -1.347 28.950 30.300 -0.004 0.000 0.877 41 R HN 0.662 nan 8.270 nan 0.000 0.441 42 Q N 0.677 120.478 119.800 0.002 0.000 2.311 42 Q HA 0.313 4.653 4.340 0.000 0.000 0.203 42 Q C 2.340 178.380 176.000 0.067 0.000 0.954 42 Q CA 1.184 56.985 55.803 -0.004 0.000 0.885 42 Q CB -0.471 28.291 28.738 0.040 0.000 0.963 42 Q HN 0.683 nan 8.270 nan 0.000 0.471 43 L N -0.244 121.023 121.223 0.073 0.000 2.005 43 L HA -0.181 4.159 4.340 0.000 0.000 0.207 43 L C 2.652 179.566 176.870 0.073 0.000 1.072 43 L CA 1.838 56.728 54.840 0.083 0.000 0.744 43 L CB -0.295 41.801 42.059 0.061 0.000 0.895 43 L HN 0.471 nan 8.230 nan 0.000 0.433 44 E N -0.081 120.155 120.200 0.059 0.000 2.077 44 E HA -0.199 4.151 4.350 0.000 0.000 0.193 44 E C 2.266 178.884 176.600 0.029 0.000 0.989 44 E CA 1.737 58.169 56.400 0.054 0.000 0.800 44 E CB -0.001 29.747 29.700 0.081 0.000 0.746 44 E HN 0.505 nan 8.360 nan 0.000 0.452 45 S N -0.078 115.607 115.700 -0.026 0.000 2.387 45 S HA -0.073 4.397 4.470 0.000 0.000 0.226 45 S C 1.779 176.316 174.600 -0.106 0.000 1.026 45 S CA 0.609 58.738 58.200 -0.118 0.000 0.972 45 S CB -0.408 62.637 63.200 -0.258 0.000 0.814 45 S HN 0.214 nan 8.310 nan 0.000 0.477 46 F N 2.060 122.016 119.950 0.011 0.000 2.710 46 F HA 0.277 4.804 4.527 0.000 0.000 0.298 46 F C 2.022 177.824 175.800 0.002 0.000 1.137 46 F CA 0.150 58.153 58.000 0.006 0.000 1.444 46 F CB 0.061 39.064 39.000 0.004 0.000 1.111 46 F HN 0.478 nan 8.300 nan 0.000 0.580 47 G N 0.404 109.303 108.800 0.166 0.000 2.141 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.231 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.231 47 G C 0.735 175.669 174.900 0.057 0.000 0.984 47 G CA 0.328 45.483 45.100 0.091 0.000 0.660 47 G HN 0.262 nan 8.290 nan 0.000 0.525 48 I N 0.783 121.392 120.570 0.066 0.000 2.163 48 I HA 0.128 4.298 4.170 0.000 0.000 0.240 48 I C 1.817 177.928 176.117 -0.010 0.000 1.081 48 I CA 1.042 62.360 61.300 0.029 0.000 1.353 48 I CB -0.163 37.862 38.000 0.042 0.000 1.054 48 I HN 0.328 nan 8.210 nan 0.000 0.407 49 I N 1.575 122.131 120.570 -0.023 0.000 2.363 49 I HA 0.024 4.194 4.170 0.000 0.000 0.292 49 I C 1.251 177.315 176.117 -0.088 0.000 1.075 49 I CA 0.135 61.372 61.300 -0.105 0.000 1.333 49 I CB 0.543 38.444 38.000 -0.164 0.000 1.415 49 I HN 0.159 nan 8.210 nan 0.000 0.502 50 K N 4.450 124.791 120.400 -0.098 0.000 2.211 50 K HA 0.147 4.467 4.320 0.000 0.000 0.201 50 K C 0.506 177.071 176.600 -0.058 0.000 1.052 50 K CA 0.612 56.869 56.287 -0.050 0.000 0.973 50 K CB 0.511 32.994 32.500 -0.029 0.000 0.766 50 K HN 0.595 nan 8.250 nan 0.000 0.466 51 Q N -0.871 118.841 119.800 -0.147 0.000 2.666 51 Q HA 0.158 4.498 4.340 0.000 0.000 0.276 51 Q C -2.000 173.864 176.000 -0.226 0.000 0.952 51 Q CA -0.514 55.234 55.803 -0.092 0.000 0.850 51 Q CB 1.339 30.070 28.738 -0.012 0.000 1.512 51 Q HN 0.012 nan 8.270 nan 0.000 0.395 52 Y N 0.826 121.133 120.300 0.011 0.000 2.342 52 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 52 Y C 0.463 176.369 175.900 0.010 0.000 0.965 52 Y CA -0.050 58.056 58.100 0.010 0.000 1.159 52 Y CB 2.184 40.648 38.460 0.008 0.000 1.157 52 Y HN 0.520 nan 8.280 nan 0.000 0.486 53 T N 3.010 117.632 114.554 0.113 0.000 2.742 53 T HA 0.719 5.070 4.350 0.000 0.000 0.282 53 T C -2.020 172.718 174.700 0.062 0.000 1.025 53 T CA -0.614 61.529 62.100 0.072 0.000 1.020 53 T CB 1.113 70.002 68.868 0.036 0.000 1.317 53 T HN 0.379 nan 8.240 nan 0.000 0.538 54 L N 2.123 123.372 121.223 0.043 0.000 2.410 54 L HA 0.594 4.934 4.340 0.000 0.000 0.270 54 L C -0.681 176.206 176.870 0.028 0.000 0.983 54 L CA -0.447 54.415 54.840 0.036 0.000 0.822 54 L CB 1.890 43.967 42.059 0.030 0.000 1.285 54 L HN 0.716 nan 8.230 nan 0.000 0.409 55 E N 4.414 124.630 120.200 0.027 0.000 2.156 55 E HA 0.505 4.855 4.350 0.000 0.000 0.279 55 E C -1.837 174.774 176.600 0.019 0.000 0.965 55 E CA -0.487 55.927 56.400 0.024 0.000 0.789 55 E CB 1.871 31.587 29.700 0.026 0.000 1.098 55 E HN 0.470 nan 8.360 nan 0.000 0.397 56 V N 3.460 123.383 119.914 0.015 0.000 2.815 56 V HA 0.155 4.275 4.120 0.000 0.000 0.314 56 V C -0.683 175.416 176.094 0.008 0.000 1.064 56 V CA -0.788 61.518 62.300 0.010 0.000 0.952 56 V CB 2.041 33.867 31.823 0.005 0.000 1.020 56 V HN 0.781 nan 8.190 nan 0.000 0.439 57 D N 3.228 123.632 120.400 0.006 0.000 2.380 57 D HA 0.183 4.824 4.640 0.000 0.000 0.230 57 D C 0.944 177.244 176.300 -0.001 0.000 1.154 57 D CA -0.085 53.918 54.000 0.005 0.000 0.859 57 D CB 1.461 42.266 40.800 0.007 0.000 1.045 57 D HN 0.449 nan 8.370 nan 0.000 0.495 58 Q N 2.927 122.724 119.800 -0.005 0.000 2.226 58 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 58 Q C 1.955 177.947 176.000 -0.013 0.000 0.975 58 Q CA 1.462 57.257 55.803 -0.014 0.000 0.866 58 Q CB -0.382 28.342 28.738 -0.024 0.000 0.915 58 Q HN 0.653 nan 8.270 nan 0.000 0.440 59 K N 1.783 122.180 120.400 -0.006 0.000 2.062 59 K HA -0.118 4.202 4.320 0.000 0.000 0.205 59 K C 1.932 178.530 176.600 -0.003 0.000 1.051 59 K CA 1.458 57.743 56.287 -0.003 0.000 0.941 59 K CB -0.469 32.033 32.500 0.004 0.000 0.719 59 K HN 0.168 nan 8.250 nan 0.000 0.440 60 K N 0.005 120.404 120.400 -0.001 0.000 2.280 60 K HA 0.113 4.433 4.320 0.000 0.000 0.202 60 K C 1.553 178.151 176.600 -0.004 0.000 1.047 60 K CA 0.921 57.207 56.287 -0.001 0.000 0.942 60 K CB -0.124 32.377 32.500 0.001 0.000 0.739 60 K HN 0.309 nan 8.250 nan 0.000 0.457 61 L N -0.164 121.055 121.223 -0.007 0.000 2.645 61 L HA 0.143 4.483 4.340 0.000 0.000 0.234 61 L C 0.886 177.748 176.870 -0.013 0.000 1.165 61 L CA 0.087 54.920 54.840 -0.011 0.000 0.944 61 L CB -0.021 42.029 42.059 -0.014 0.000 1.149 61 L HN 0.385 nan 8.230 nan 0.000 0.446 62 G N 0.618 109.411 108.800 -0.011 0.000 2.148 62 G HA2 -0.298 3.663 3.960 0.000 0.000 0.254 62 G HA3 -0.298 3.663 3.960 0.000 0.000 0.254 62 G C 0.179 175.068 174.900 -0.018 0.000 0.981 62 G CA -0.035 45.058 45.100 -0.012 0.000 0.670 62 G HN 0.316 nan 8.290 nan 0.000 0.528 63 L N 1.056 122.266 121.223 -0.023 0.000 2.504 63 L HA 0.342 4.682 4.340 0.000 0.000 0.249 63 L C -0.895 175.958 176.870 -0.028 0.000 1.120 63 L CA -1.748 53.072 54.840 -0.033 0.000 0.997 63 L CB 1.267 43.297 42.059 -0.048 0.000 1.349 63 L HN -0.031 nan 8.230 nan 0.000 0.439 64 P HA -0.010 nan 4.420 nan 0.000 0.236 64 P C 0.402 177.695 177.300 -0.012 0.000 1.177 64 P CA 0.508 63.602 63.100 -0.010 0.000 0.773 64 P CB 0.679 32.378 31.700 -0.001 0.000 0.878 65 V N 0.359 120.258 119.914 -0.026 0.000 2.427 65 V HA 0.354 4.474 4.120 0.000 0.000 0.286 65 V C 0.369 176.425 176.094 -0.063 0.000 1.034 65 V CA -0.157 62.122 62.300 -0.035 0.000 0.893 65 V CB 1.529 33.332 31.823 -0.032 0.000 0.982 65 V HN -0.035 nan 8.190 nan 0.000 0.452 66 S N 2.582 118.242 115.700 -0.067 0.000 2.536 66 S HA 0.742 5.212 4.470 0.000 0.000 0.298 66 S C -0.811 173.729 174.600 -0.101 0.000 1.083 66 S CA -0.445 57.699 58.200 -0.094 0.000 0.995 66 S CB 1.627 64.786 63.200 -0.069 0.000 1.058 66 S HN 0.821 nan 8.310 nan 0.000 0.488 67 C N 2.711 121.935 119.300 -0.127 0.000 2.888 67 C HA 0.565 5.025 4.460 0.000 0.000 0.308 67 C C -0.840 174.102 174.990 -0.080 0.000 1.213 67 C CA -0.980 57.983 59.018 -0.092 0.000 1.461 67 C CB 0.934 28.618 27.740 -0.093 0.000 1.934 67 C HN 0.686 nan 8.230 nan 0.000 0.474 68 I N 2.830 123.417 120.570 0.028 0.000 2.365 68 I HA 0.449 4.619 4.170 0.000 0.000 0.291 68 I C -0.021 176.188 176.117 0.152 0.000 1.004 68 I CA -0.243 61.124 61.300 0.113 0.000 1.311 68 I CB 1.018 39.155 38.000 0.227 0.000 1.401 68 I HN 0.350 nan 8.210 nan 0.000 0.491 69 V N 6.687 126.683 119.914 0.137 0.000 2.487 69 V HA 0.333 4.453 4.120 0.000 0.000 0.298 69 V C -0.054 176.169 176.094 0.216 0.000 1.028 69 V CA -0.929 61.461 62.300 0.149 0.000 0.860 69 V CB 1.826 33.776 31.823 0.212 0.000 0.991 69 V HN 0.662 nan 8.190 nan 0.000 0.427 70 E N 3.382 123.689 120.200 0.178 0.000 2.227 70 E HA 0.698 5.048 4.350 0.000 0.000 0.282 70 E C -0.258 176.440 176.600 0.163 0.000 1.015 70 E CA -0.433 56.086 56.400 0.197 0.000 0.823 70 E CB 1.706 31.521 29.700 0.192 0.000 1.081 70 E HN 0.781 nan 8.360 nan 0.000 0.396 71 A N 2.686 125.618 122.820 0.187 0.000 2.330 71 A HA 0.531 4.851 4.320 0.000 0.000 0.327 71 A C -0.377 177.226 177.584 0.033 0.000 1.155 71 A CA -0.701 51.405 52.037 0.116 0.000 0.803 71 A CB 1.617 20.698 19.000 0.134 0.000 1.208 71 A HN 0.509 nan 8.150 nan 0.000 0.477 72 T N 1.674 116.212 114.554 -0.027 0.000 2.815 72 T HA 0.482 4.832 4.350 0.000 0.000 0.289 72 T C -0.518 174.108 174.700 -0.124 0.000 1.000 72 T CA -0.393 61.676 62.100 -0.053 0.000 0.958 72 T CB 0.382 69.245 68.868 -0.009 0.000 0.944 72 T HN 0.583 nan 8.240 nan 0.000 0.442 73 V N 6.106 125.898 119.914 -0.204 0.000 2.673 73 V HA 0.216 4.337 4.120 0.000 0.000 0.303 73 V C 0.777 176.749 176.094 -0.204 0.000 1.046 73 V CA 0.170 62.287 62.300 -0.306 0.000 1.126 73 V CB 0.437 31.893 31.823 -0.611 0.000 0.934 73 V HN 0.841 nan 8.190 nan 0.000 0.487 74 K N 4.161 124.477 120.400 -0.139 0.000 2.098 74 K HA 0.393 4.713 4.320 0.000 0.000 0.261 74 K C 0.617 177.154 176.600 -0.105 0.000 0.987 74 K CA -0.550 55.675 56.287 -0.104 0.000 0.916 74 K CB 0.492 32.940 32.500 -0.086 0.000 1.039 74 K HN 0.755 nan 8.250 nan 0.000 0.455 75 N N 0.352 119.006 118.700 -0.077 0.000 2.800 75 N HA -0.272 4.468 4.740 0.000 0.000 0.250 75 N C -0.206 175.277 175.510 -0.046 0.000 1.078 75 N CA 0.910 53.929 53.050 -0.052 0.000 0.804 75 N CB -1.379 37.081 38.487 -0.046 0.000 1.135 75 N HN 0.906 nan 8.380 nan 0.000 0.565 76 A N -0.732 122.042 122.820 -0.077 0.000 2.832 76 A HA -0.237 4.083 4.320 0.000 0.000 0.280 76 A C 0.096 177.636 177.584 -0.075 0.000 1.464 76 A CA 1.563 53.573 52.037 -0.045 0.000 0.804 76 A CB -1.260 17.777 19.000 0.062 0.000 1.020 76 A HN 0.482 nan 8.150 nan 0.000 0.563 77 D N -1.395 118.884 120.400 -0.201 0.000 2.483 77 D HA 0.523 5.163 4.640 0.000 0.000 0.281 77 D C 0.745 177.008 176.300 -0.062 0.000 1.174 77 D CA -0.482 53.490 54.000 -0.047 0.000 0.938 77 D CB -0.126 40.684 40.800 0.017 0.000 1.002 77 D HN 0.396 nan 8.370 nan 0.000 0.501 78 Y N 1.150 121.553 120.300 0.172 0.000 2.181 78 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 78 Y C 1.988 178.034 175.900 0.244 0.000 1.146 78 Y CA 1.124 59.371 58.100 0.244 0.000 1.164 78 Y CB 0.156 38.738 38.460 0.202 0.000 0.982 78 Y HN 0.306 nan 8.280 nan 0.000 0.515 79 E N -0.003 120.375 120.200 0.297 0.000 2.051 79 E HA -0.189 4.161 4.350 0.000 0.000 0.192 79 E C 2.128 178.816 176.600 0.146 0.000 0.991 79 E CA 1.083 57.600 56.400 0.194 0.000 0.799 79 E CB -0.277 29.510 29.700 0.145 0.000 0.748 79 E HN 0.237 nan 8.360 nan 0.000 0.449 80 R N -0.217 120.372 120.500 0.149 0.000 2.127 80 R HA -0.157 4.183 4.340 0.000 0.000 0.238 80 R C 2.074 178.429 176.300 0.092 0.000 1.134 80 R CA 1.307 57.490 56.100 0.139 0.000 0.975 80 R CB -0.243 30.176 30.300 0.198 0.000 0.865 80 R HN 0.291 nan 8.270 nan 0.000 0.447 81 F N 1.200 121.166 119.950 0.027 0.000 2.187 81 F HA -0.051 4.476 4.527 0.000 0.000 0.295 81 F C 2.266 178.027 175.800 -0.064 0.000 1.091 81 F CA 1.382 59.365 58.000 -0.030 0.000 1.308 81 F CB -0.153 38.839 39.000 -0.013 0.000 1.030 81 F HN -0.162 nan 8.300 nan 0.000 0.487 82 K N 0.251 120.623 120.400 -0.046 0.000 2.002 82 K HA -0.156 4.164 4.320 0.000 0.000 0.209 82 K C 2.180 178.657 176.600 -0.205 0.000 1.048 82 K CA 1.957 58.163 56.287 -0.136 0.000 0.930 82 K CB -0.453 32.094 32.500 0.078 0.000 0.714 82 K HN 0.252 nan 8.250 nan 0.000 0.438 83 S N 0.035 115.667 115.700 -0.113 0.000 2.374 83 S HA -0.213 4.257 4.470 0.000 0.000 0.227 83 S C 1.644 176.116 174.600 -0.213 0.000 1.037 83 S CA 1.574 59.702 58.200 -0.120 0.000 1.024 83 S CB -0.592 62.580 63.200 -0.047 0.000 0.861 83 S HN 0.493 nan 8.310 nan 0.000 0.456 84 Y N 2.251 122.277 120.300 -0.457 0.000 2.114 84 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 84 Y C 2.042 177.626 175.900 -0.527 0.000 1.143 84 Y CA 1.312 59.039 58.100 -0.621 0.000 1.135 84 Y CB -0.521 37.211 38.460 -1.213 0.000 0.980 84 Y HN 0.090 nan 8.280 nan 0.000 0.499 85 I N 1.124 121.193 120.570 -0.836 0.000 2.194 85 I HA -0.355 3.815 4.170 0.000 0.000 0.246 85 I C 2.212 178.024 176.117 -0.509 0.000 1.093 85 I CA 1.742 62.580 61.300 -0.771 0.000 1.355 85 I CB -1.442 36.094 38.000 -0.773 0.000 1.046 85 I HN 0.508 nan 8.210 nan 0.000 0.413 86 Q N -0.343 119.230 119.800 -0.378 0.000 2.369 86 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 86 Q C 1.630 177.491 176.000 -0.232 0.000 0.963 86 Q CA 1.554 57.209 55.803 -0.247 0.000 0.894 86 Q CB -0.186 28.454 28.738 -0.163 0.000 0.965 86 Q HN 0.649 nan 8.270 nan 0.000 0.475 87 T N -2.264 112.114 114.554 -0.294 0.000 3.219 87 T HA 0.248 4.598 4.350 0.000 0.000 0.249 87 T C 0.399 174.943 174.700 -0.260 0.000 1.099 87 T CA -0.114 61.843 62.100 -0.238 0.000 0.988 87 T CB -0.023 68.722 68.868 -0.205 0.000 0.999 87 T HN -0.014 nan 8.240 nan 0.000 0.550 88 L N 2.522 123.561 121.223 -0.307 0.000 2.329 88 L HA 0.546 4.886 4.340 0.000 0.000 0.279 88 L C -2.252 174.509 176.870 -0.183 0.000 1.014 88 L CA -2.435 52.247 54.840 -0.263 0.000 0.814 88 L CB 1.767 43.625 42.059 -0.335 0.000 1.257 88 L HN 0.054 nan 8.230 nan 0.000 0.424 89 P HA 0.308 nan 4.420 nan 0.000 0.282 89 P C -0.589 176.628 177.300 -0.139 0.000 1.249 89 P CA -0.270 62.760 63.100 -0.117 0.000 0.806 89 P CB 0.898 32.547 31.700 -0.085 0.000 0.984 90 N N -0.444 118.174 118.700 -0.136 0.000 2.882 90 N HA -0.091 4.649 4.740 0.000 0.000 0.249 90 N C -0.663 174.719 175.510 -0.214 0.000 1.079 90 N CA 0.527 53.485 53.050 -0.154 0.000 0.800 90 N CB -1.412 36.987 38.487 -0.147 0.000 1.124 90 N HN 0.361 nan 8.380 nan 0.000 0.557 91 I N 1.583 122.023 120.570 -0.215 0.000 2.282 91 I HA 0.096 4.266 4.170 0.000 0.000 0.290 91 I C 1.776 177.756 176.117 -0.229 0.000 1.090 91 I CA -0.036 61.108 61.300 -0.259 0.000 1.231 91 I CB 0.640 38.502 38.000 -0.229 0.000 1.434 91 I HN 0.154 nan 8.210 nan 0.000 0.487 92 E N 5.526 125.559 120.200 -0.278 0.000 2.077 92 E HA -0.148 4.202 4.350 0.000 0.000 0.193 92 E C -0.264 176.268 176.600 -0.113 0.000 0.989 92 E CA 1.400 57.679 56.400 -0.201 0.000 0.800 92 E CB 0.389 29.960 29.700 -0.216 0.000 0.746 92 E HN 0.531 nan 8.360 nan 0.000 0.452 93 F N -2.800 117.057 119.950 -0.155 0.000 2.686 93 F HA 0.547 5.074 4.527 0.000 0.000 0.311 93 F C -1.271 174.349 175.800 -0.299 0.000 1.128 93 F CA -2.011 55.807 58.000 -0.304 0.000 0.946 93 F CB 1.201 39.949 39.000 -0.420 0.000 1.336 93 F HN -0.232 nan 8.300 nan 0.000 0.457 94 C N 2.712 121.973 119.300 -0.065 0.000 2.781 94 C HA 0.640 5.100 4.460 0.000 0.000 0.348 94 C C -1.683 173.350 174.990 0.072 0.000 1.051 94 C CA -0.564 58.502 59.018 0.081 0.000 1.347 94 C CB -0.828 26.938 27.740 0.044 0.000 1.846 94 C HN 0.753 nan 8.230 nan 0.000 0.473 95 Y N 3.258 123.821 120.300 0.438 0.000 2.342 95 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 95 Y C 0.619 176.703 175.900 0.306 0.000 1.067 95 Y CA -0.561 57.708 58.100 0.281 0.000 1.128 95 Y CB 0.882 39.412 38.460 0.116 0.000 1.200 95 Y HN 0.601 nan 8.280 nan 0.000 0.464 96 R N 4.733 125.427 120.500 0.324 0.000 2.267 96 R HA 0.450 4.790 4.340 0.000 0.000 0.319 96 R C -1.115 175.161 176.300 -0.039 0.000 1.067 96 R CA -0.153 55.899 56.100 -0.080 0.000 0.936 96 R CB -0.175 30.034 30.300 -0.153 0.000 1.006 96 R HN 0.734 nan 8.270 nan 0.000 0.452 97 I N 0.779 121.284 120.570 -0.109 0.000 2.740 97 I HA 0.764 4.935 4.170 0.000 0.000 0.303 97 I C -0.527 175.547 176.117 -0.071 0.000 1.044 97 I CA -1.438 59.834 61.300 -0.046 0.000 1.064 97 I CB 2.405 40.416 38.000 0.018 0.000 1.249 97 I HN 0.656 nan 8.210 nan 0.000 0.433 98 A N 3.344 126.135 122.820 -0.050 0.000 2.327 98 A HA 0.891 5.211 4.320 0.000 0.000 0.283 98 A C 0.473 178.041 177.584 -0.026 0.000 1.127 98 A CA 0.502 52.512 52.037 -0.044 0.000 0.810 98 A CB 0.045 19.020 19.000 -0.041 0.000 1.066 98 A HN 1.645 nan 8.150 nan 0.000 0.492 99 G N -0.377 108.411 108.800 -0.020 0.000 2.247 99 G HA2 0.459 4.419 3.960 0.000 0.000 0.229 99 G HA3 0.459 4.419 3.960 0.000 0.000 0.229 99 G C 0.662 175.562 174.900 -0.000 0.000 1.345 99 G CA 0.294 45.390 45.100 -0.006 0.000 1.100 99 G HN 1.625 nan 8.290 nan 0.000 0.473 100 A N -0.254 122.574 122.820 0.012 0.000 1.911 100 A HA 0.783 5.103 4.320 0.000 0.000 0.212 100 A C 1.819 179.415 177.584 0.020 0.000 1.189 100 A CA 2.309 54.355 52.037 0.016 0.000 0.639 100 A CB -0.896 18.118 19.000 0.023 0.000 0.839 100 A HN 2.377 nan 8.150 nan 0.000 0.449 101 A N -1.494 121.345 122.820 0.031 0.000 2.296 101 A HA 0.366 4.686 4.320 0.000 0.000 0.264 101 A C 1.178 178.763 177.584 0.003 0.000 1.097 101 A CA 0.224 52.282 52.037 0.036 0.000 0.811 101 A CB -0.077 18.968 19.000 0.075 0.000 1.072 101 A HN 0.516 nan 8.150 nan 0.000 0.495 102 C N -1.823 117.471 119.300 -0.011 0.000 2.524 102 C HA 0.327 4.787 4.460 0.000 0.000 0.284 102 C C 0.198 174.963 174.990 -0.375 0.000 1.346 102 C CA 0.284 59.217 59.018 -0.142 0.000 1.739 102 C CB -1.207 26.508 27.740 -0.041 0.000 2.119 102 C HN 0.648 nan 8.230 nan 0.000 0.501 103 Y N -1.041 119.294 120.300 0.057 0.000 2.553 103 Y HA 0.606 5.157 4.550 0.000 0.000 0.347 103 Y C -0.290 175.729 175.900 0.198 0.000 1.019 103 Y CA -0.926 57.264 58.100 0.150 0.000 1.032 103 Y CB 1.042 39.616 38.460 0.190 0.000 1.284 103 Y HN -0.125 nan 8.280 nan 0.000 0.466 104 M N 4.020 123.891 119.600 0.450 0.000 2.125 104 M HA 0.610 5.090 4.480 0.000 0.000 0.321 104 M C -1.841 174.782 176.300 0.538 0.000 0.983 104 M CA -0.636 54.930 55.300 0.444 0.000 0.934 104 M CB 0.795 33.645 32.600 0.418 0.000 1.542 104 M HN 0.546 nan 8.290 nan 0.000 0.424 105 L N 1.723 123.161 121.223 0.358 0.000 2.309 105 L HA 0.812 5.152 4.340 0.000 0.000 0.261 105 L C -1.099 175.611 176.870 -0.267 0.000 1.021 105 L CA -0.721 54.173 54.840 0.089 0.000 0.823 105 L CB 1.764 43.861 42.059 0.064 0.000 1.366 105 L HN 0.649 nan 8.230 nan 0.000 0.423 106 K N 1.688 121.576 120.400 -0.854 0.000 2.376 106 K HA 0.620 4.940 4.320 0.000 0.000 0.257 106 K C -1.806 174.453 176.600 -0.568 0.000 0.939 106 K CA -0.577 55.237 56.287 -0.788 0.000 0.809 106 K CB 1.700 33.471 32.500 -1.215 0.000 1.121 106 K HN 0.829 nan 8.250 nan 0.000 0.425 107 I N 3.757 124.062 120.570 -0.441 0.000 2.474 107 I HA 0.318 4.488 4.170 0.000 0.000 0.294 107 I C -1.246 174.682 176.117 -0.314 0.000 1.005 107 I CA -0.999 60.031 61.300 -0.450 0.000 1.113 107 I CB 1.858 39.414 38.000 -0.739 0.000 1.289 107 I HN 0.776 nan 8.210 nan 0.000 0.436 108 N N 5.136 123.685 118.700 -0.253 0.000 2.399 108 N HA 0.744 5.484 4.740 0.000 0.000 0.295 108 N C -1.088 174.330 175.510 -0.152 0.000 1.048 108 N CA -0.424 52.524 53.050 -0.169 0.000 0.886 108 N CB 2.081 40.491 38.487 -0.128 0.000 1.185 108 N HN 0.648 nan 8.380 nan 0.000 0.487 109 A N 0.827 123.579 122.820 -0.113 0.000 2.566 109 A HA 0.365 4.686 4.320 0.000 0.000 0.292 109 A C 0.304 177.857 177.584 -0.052 0.000 1.112 109 A CA -0.676 51.308 52.037 -0.088 0.000 0.707 109 A CB 0.972 19.916 19.000 -0.093 0.000 1.302 109 A HN 0.776 nan 8.150 nan 0.000 0.409 110 E N 0.315 120.494 120.200 -0.035 0.000 2.152 110 E HA 0.052 4.402 4.350 0.000 0.000 0.192 110 E C 0.600 177.192 176.600 -0.012 0.000 0.983 110 E CA 1.297 57.685 56.400 -0.021 0.000 0.818 110 E CB -0.124 29.569 29.700 -0.013 0.000 0.758 110 E HN 0.705 nan 8.360 nan 0.000 0.467 111 S N -1.116 114.578 115.700 -0.010 0.000 2.643 111 S HA 0.294 4.764 4.470 0.000 0.000 0.270 111 S C 0.433 175.033 174.600 0.000 0.000 1.166 111 S CA -0.863 57.336 58.200 -0.001 0.000 0.815 111 S CB 0.696 63.900 63.200 0.005 0.000 1.139 111 S HN 0.031 nan 8.310 nan 0.000 0.472 112 L N 0.919 122.146 121.223 0.007 0.000 2.141 112 L HA -0.007 4.334 4.340 0.000 0.000 0.209 112 L C 2.829 179.712 176.870 0.022 0.000 1.094 112 L CA 1.721 56.568 54.840 0.012 0.000 0.763 112 L CB -0.469 41.599 42.059 0.015 0.000 0.908 112 L HN 0.929 nan 8.230 nan 0.000 0.437 113 E N 0.477 120.690 120.200 0.021 0.000 2.085 113 E HA -0.279 4.071 4.350 0.000 0.000 0.194 113 E C 2.206 178.829 176.600 0.038 0.000 0.994 113 E CA 1.354 57.770 56.400 0.027 0.000 0.801 113 E CB 0.017 29.729 29.700 0.020 0.000 0.743 113 E HN 0.491 nan 8.360 nan 0.000 0.453 114 A N 0.312 123.152 122.820 0.034 0.000 1.930 114 A HA -0.109 4.212 4.320 0.000 0.000 0.217 114 A C 2.371 180.004 177.584 0.082 0.000 1.175 114 A CA 1.240 53.304 52.037 0.045 0.000 0.627 114 A CB -0.487 18.524 19.000 0.017 0.000 0.815 114 A HN 0.213 nan 8.150 nan 0.000 0.443 115 V N 0.036 119.987 119.914 0.062 0.000 2.295 115 V HA -0.289 3.831 4.120 0.000 0.000 0.246 115 V C 2.499 178.701 176.094 0.180 0.000 1.049 115 V CA 2.325 64.689 62.300 0.107 0.000 1.024 115 V CB -0.782 31.064 31.823 0.038 0.000 0.648 115 V HN 0.766 nan 8.190 nan 0.000 0.447 116 E N 0.305 120.567 120.200 0.102 0.000 2.049 116 E HA -0.302 4.048 4.350 0.000 0.000 0.198 116 E C 1.920 178.568 176.600 0.079 0.000 1.007 116 E CA 1.895 58.343 56.400 0.079 0.000 0.809 116 E CB -0.160 29.567 29.700 0.046 0.000 0.749 116 E HN 0.655 nan 8.360 nan 0.000 0.450 117 D N 0.049 120.499 120.400 0.083 0.000 2.149 117 D HA -0.202 4.438 4.640 0.000 0.000 0.198 117 D C 1.802 178.171 176.300 0.115 0.000 0.990 117 D CA 1.032 55.080 54.000 0.080 0.000 0.839 117 D CB -0.549 40.296 40.800 0.075 0.000 0.948 117 D HN 0.293 nan 8.370 nan 0.000 0.460 118 F N 1.655 121.623 119.950 0.031 0.000 2.102 118 F HA -0.152 4.376 4.527 0.000 0.000 0.298 118 F C 2.183 178.028 175.800 0.074 0.000 1.105 118 F CA 1.133 59.165 58.000 0.054 0.000 1.239 118 F CB -0.285 38.729 39.000 0.023 0.000 0.991 118 F HN -0.175 nan 8.300 nan 0.000 0.474 119 I N 0.796 121.338 120.570 -0.047 0.000 2.226 119 I HA -0.345 3.825 4.170 0.000 0.000 0.245 119 I C 2.069 178.081 176.117 -0.176 0.000 1.100 119 I CA 1.331 62.521 61.300 -0.185 0.000 1.374 119 I CB -0.810 37.187 38.000 -0.005 0.000 1.057 119 I HN 0.188 nan 8.210 nan 0.000 0.413 120 N N 1.411 120.061 118.700 -0.082 0.000 2.043 120 N HA -0.224 4.516 4.740 0.000 0.000 0.193 120 N C 2.081 177.533 175.510 -0.098 0.000 1.037 120 N CA 2.317 55.324 53.050 -0.073 0.000 0.851 120 N CB -0.687 37.781 38.487 -0.031 0.000 1.027 120 N HN 0.411 nan 8.380 nan 0.000 0.422 121 K N 0.299 120.653 120.400 -0.076 0.000 2.211 121 K HA -0.046 4.274 4.320 0.000 0.000 0.203 121 K C 2.112 178.642 176.600 -0.116 0.000 1.050 121 K CA 1.739 58.007 56.287 -0.031 0.000 0.945 121 K CB -1.438 31.117 32.500 0.093 0.000 0.732 121 K HN 0.483 nan 8.250 nan 0.000 0.451 122 T N 0.001 114.404 114.554 -0.253 0.000 3.055 122 T HA -0.097 4.253 4.350 0.000 0.000 0.265 122 T C 2.100 176.693 174.700 -0.179 0.000 1.111 122 T CA 1.688 63.614 62.100 -0.290 0.000 1.118 122 T CB -0.590 68.052 68.868 -0.376 0.000 0.909 122 T HN 0.551 nan 8.240 nan 0.000 0.501 123 S N 2.224 117.813 115.700 -0.186 0.000 2.399 123 S HA 0.000 4.470 4.470 0.000 0.000 0.231 123 S C -0.647 173.818 174.600 -0.225 0.000 1.022 123 S CA 0.709 58.813 58.200 -0.159 0.000 0.983 123 S CB -1.740 61.382 63.200 -0.131 0.000 0.803 123 S HN 0.491 nan 8.310 nan 0.000 0.480 124 P HA -0.009 nan 4.420 nan 0.000 0.225 124 P C 0.452 177.400 177.300 -0.586 0.000 1.148 124 P CA 1.008 63.782 63.100 -0.544 0.000 0.779 124 P CB -0.141 31.066 31.700 -0.821 0.000 0.780 125 Y N -1.511 118.659 120.300 -0.216 0.000 2.559 125 Y HA 0.478 5.028 4.550 0.000 0.000 0.279 125 Y C 1.196 177.077 175.900 -0.030 0.000 1.117 125 Y CA -0.073 57.949 58.100 -0.130 0.000 1.263 125 Y CB 0.340 38.663 38.460 -0.229 0.000 1.230 125 Y HN -0.199 nan 8.280 nan 0.000 0.528 126 A N 0.163 123.056 122.820 0.121 0.000 2.606 126 A HA 0.501 4.821 4.320 0.000 0.000 0.293 126 A C -1.503 176.075 177.584 -0.010 0.000 1.082 126 A CA -0.797 51.259 52.037 0.033 0.000 0.685 126 A CB 1.241 20.270 19.000 0.049 0.000 1.284 126 A HN 0.125 nan 8.150 nan 0.000 0.408 127 Q N 0.578 120.361 119.800 -0.028 0.000 2.243 127 Q HA 0.637 4.977 4.340 0.000 0.000 0.252 127 Q C -0.415 175.586 176.000 0.002 0.000 0.909 127 Q CA -0.070 55.718 55.803 -0.023 0.000 0.922 127 Q CB 1.081 29.801 28.738 -0.029 0.000 1.215 127 Q HN 0.878 nan 8.270 nan 0.000 0.427 128 T N -0.152 114.404 114.554 0.004 0.000 2.893 128 T HA 0.642 4.993 4.350 0.000 0.000 0.291 128 T C -0.689 174.011 174.700 -0.000 0.000 1.028 128 T CA -0.799 61.320 62.100 0.031 0.000 0.995 128 T CB 1.554 70.455 68.868 0.055 0.000 1.051 128 T HN 0.359 nan 8.240 nan 0.000 0.470 129 V N 2.438 122.340 119.914 -0.021 0.000 2.409 129 V HA 0.531 4.651 4.120 0.000 0.000 0.291 129 V C 0.118 176.045 176.094 -0.279 0.000 1.020 129 V CA -0.640 61.584 62.300 -0.127 0.000 0.848 129 V CB 1.622 33.383 31.823 -0.104 0.000 0.990 129 V HN 1.129 nan 8.190 nan 0.000 0.430 130 T N 4.741 119.133 114.554 -0.270 0.000 2.771 130 T HA 0.470 4.820 4.350 0.000 0.000 0.281 130 T C -0.499 173.992 174.700 -0.349 0.000 0.982 130 T CA -0.347 61.613 62.100 -0.233 0.000 0.978 130 T CB 0.165 69.006 68.868 -0.046 0.000 0.930 130 T HN 0.646 nan 8.240 nan 0.000 0.447 131 H N 2.497 121.567 119.070 0.000 0.000 2.638 131 H HA 0.310 4.866 4.556 0.000 0.000 0.303 131 H C -0.063 175.197 175.328 -0.114 0.000 1.034 131 H CA -0.564 55.454 56.048 -0.051 0.000 1.225 131 H CB 0.572 30.319 29.762 -0.026 0.000 1.394 131 H HN 0.301 nan 8.280 nan 0.000 0.477 132 V N 5.069 124.926 119.914 -0.096 0.000 2.694 132 V HA -0.092 4.028 4.120 0.000 0.000 0.306 132 V C 1.184 177.084 176.094 -0.323 0.000 1.054 132 V CA 0.315 62.490 62.300 -0.208 0.000 1.161 132 V CB -0.016 31.656 31.823 -0.251 0.000 0.916 132 V HN 0.574 nan 8.190 nan 0.000 0.490 133 I N 4.754 125.198 120.570 -0.210 0.000 2.395 133 I HA 0.198 4.368 4.170 0.000 0.000 0.289 133 I C 0.616 176.640 176.117 -0.155 0.000 1.023 133 I CA 0.264 61.471 61.300 -0.155 0.000 1.350 133 I CB 0.768 38.742 38.000 -0.042 0.000 1.409 133 I HN 0.557 nan 8.210 nan 0.000 0.507 134 F N 3.026 122.995 119.950 0.032 0.000 2.317 134 F HA 0.014 4.541 4.527 0.000 0.000 0.293 134 F C 1.343 177.155 175.800 0.021 0.000 1.085 134 F CA 0.362 58.377 58.000 0.025 0.000 1.390 134 F CB 0.301 39.316 39.000 0.024 0.000 1.077 134 F HN 0.656 nan 8.300 nan 0.000 0.517 135 S N -1.008 114.815 115.700 0.205 0.000 2.660 135 S HA 0.356 4.826 4.470 0.000 0.000 0.264 135 S C -1.463 173.194 174.600 0.096 0.000 1.131 135 S CA -1.095 57.182 58.200 0.128 0.000 0.846 135 S CB 1.968 65.237 63.200 0.116 0.000 1.151 135 S HN 0.133 nan 8.310 nan 0.000 0.486 136 E N 0.125 120.368 120.200 0.072 0.000 2.290 136 E HA 0.596 4.946 4.350 0.000 0.000 0.274 136 E C -1.544 175.085 176.600 0.048 0.000 0.889 136 E CA -0.863 55.573 56.400 0.060 0.000 0.760 136 E CB 1.501 31.234 29.700 0.055 0.000 1.206 136 E HN 0.670 nan 8.360 nan 0.000 0.419 137 I N 3.426 124.022 120.570 0.044 0.000 2.416 137 I HA 0.087 4.257 4.170 0.000 0.000 0.288 137 I C 0.079 176.214 176.117 0.029 0.000 1.051 137 I CA -0.332 60.987 61.300 0.033 0.000 1.375 137 I CB 0.689 38.705 38.000 0.027 0.000 1.407 137 I HN 0.611 nan 8.210 nan 0.000 0.516 138 D N 4.898 125.313 120.400 0.025 0.000 2.363 138 D HA -0.025 4.616 4.640 0.000 0.000 0.263 138 D C 1.075 177.386 176.300 0.017 0.000 1.258 138 D CA 0.119 54.132 54.000 0.022 0.000 0.907 138 D CB 0.798 41.609 40.800 0.019 0.000 1.107 138 D HN 0.651 nan 8.370 nan 0.000 0.495 139 T N -0.107 114.457 114.554 0.016 0.000 3.092 139 T HA 0.435 4.785 4.350 0.000 0.000 0.258 139 T C 0.651 175.356 174.700 0.008 0.000 1.031 139 T CA 0.168 62.274 62.100 0.010 0.000 0.925 139 T CB -0.009 68.863 68.868 0.008 0.000 1.036 139 T HN 0.411 nan 8.240 nan 0.000 0.544 140 K N 0.000 120.406 120.400 0.010 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.008 0.000 0.838 140 K CB 0.000 32.505 32.500 0.009 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543