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 2znz_1_A DATA FIRST_RESID 25 DATA SEQUENCE LDEIDKKIIK ILQNDGKAPL REISKITGLA ESTIHERIRK LRESGVIKKF DATA SEQUENCE TAIIDPEALG YSMLAFILVK VKAGKYSEVA SNLAKYPEIV EVYETTGDYD DATA SEQUENCE MVVKIRTKNS EELNNFLDLI GSIPGVEGTH TMIVLKTHKE TTELPI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.870 176.870 0.000 0.000 1.165 25 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 25 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 26 D N 1.085 121.486 120.400 0.002 0.000 2.349 26 D HA 0.025 4.665 4.640 -0.001 0.000 0.239 26 D C 0.856 177.158 176.300 0.003 0.000 1.315 26 D CA 0.175 54.177 54.000 0.003 0.000 0.937 26 D CB 0.787 41.591 40.800 0.005 0.000 1.133 26 D HN 0.834 nan 8.370 nan 0.000 0.489 27 E N -0.540 119.662 120.200 0.003 0.000 2.158 27 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 27 E C 1.867 178.470 176.600 0.005 0.000 0.982 27 E CA 0.473 56.875 56.400 0.003 0.000 0.823 27 E CB 0.072 29.774 29.700 0.003 0.000 0.766 27 E HN 0.327 nan 8.360 nan 0.000 0.468 28 I N 1.599 122.173 120.570 0.007 0.000 2.353 28 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 28 I C 1.865 177.989 176.117 0.011 0.000 1.119 28 I CA 0.903 62.209 61.300 0.010 0.000 1.417 28 I CB -0.140 37.867 38.000 0.011 0.000 1.078 28 I HN 0.014 nan 8.210 nan 0.000 0.421 29 D N 0.961 121.366 120.400 0.008 0.000 2.117 29 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 29 D C 2.208 178.511 176.300 0.004 0.000 0.987 29 D CA 1.211 55.215 54.000 0.007 0.000 0.829 29 D CB -0.103 40.699 40.800 0.004 0.000 0.961 29 D HN 0.278 nan 8.370 nan 0.000 0.460 30 K N 0.551 120.952 120.400 0.002 0.000 2.057 30 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 30 K C 2.127 178.729 176.600 0.003 0.000 1.049 30 K CA 0.925 57.212 56.287 0.000 0.000 0.931 30 K CB 0.082 32.582 32.500 -0.000 0.000 0.714 30 K HN 0.065 nan 8.250 nan 0.000 0.440 31 K N 0.678 121.082 120.400 0.007 0.000 2.026 31 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 31 K C 2.125 178.733 176.600 0.014 0.000 1.048 31 K CA 1.326 57.619 56.287 0.010 0.000 0.929 31 K CB -0.165 32.341 32.500 0.011 0.000 0.713 31 K HN 0.103 nan 8.250 nan 0.000 0.439 32 I N 0.976 121.556 120.570 0.016 0.000 2.179 32 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 32 I C 2.261 178.393 176.117 0.024 0.000 1.088 32 I CA 1.253 62.568 61.300 0.025 0.000 1.357 32 I CB -0.242 37.775 38.000 0.028 0.000 1.051 32 I HN 0.115 nan 8.210 nan 0.000 0.409 33 I N 0.655 121.232 120.570 0.011 0.000 2.163 33 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 33 I C 2.628 178.744 176.117 -0.002 0.000 1.085 33 I CA 1.488 62.786 61.300 -0.004 0.000 1.347 33 I CB -0.365 37.626 38.000 -0.016 0.000 1.044 33 I HN 0.181 nan 8.210 nan 0.000 0.408 34 K N 1.290 121.692 120.400 0.003 0.000 2.074 34 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 34 K C 2.053 178.661 176.600 0.012 0.000 1.048 34 K CA 1.727 58.017 56.287 0.005 0.000 0.926 34 K CB -0.120 32.384 32.500 0.006 0.000 0.713 34 K HN 0.252 nan 8.250 nan 0.000 0.444 35 I N 0.718 121.300 120.570 0.020 0.000 2.233 35 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 35 I C 2.081 178.222 176.117 0.040 0.000 1.093 35 I CA 0.978 62.294 61.300 0.028 0.000 1.380 35 I CB -0.122 37.896 38.000 0.031 0.000 1.067 35 I HN 0.152 nan 8.210 nan 0.000 0.413 36 L N -0.108 121.145 121.223 0.051 0.000 2.201 36 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 36 L C 2.573 179.475 176.870 0.053 0.000 1.105 36 L CA 1.095 55.986 54.840 0.086 0.000 0.775 36 L CB -0.526 41.613 42.059 0.133 0.000 0.913 36 L HN 0.321 nan 8.230 nan 0.000 0.440 37 Q N -0.223 119.586 119.800 0.014 0.000 2.079 37 Q HA -0.217 4.122 4.340 -0.001 0.000 0.200 37 Q C 2.066 178.074 176.000 0.014 0.000 0.974 37 Q CA 1.515 57.317 55.803 -0.002 0.000 0.840 37 Q CB -0.174 28.556 28.738 -0.013 0.000 0.898 37 Q HN 0.524 nan 8.270 nan 0.000 0.430 38 N N 0.238 118.949 118.700 0.020 0.000 2.142 38 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 38 N C -0.232 175.296 175.510 0.030 0.000 1.023 38 N CA 0.949 54.012 53.050 0.022 0.000 0.852 38 N CB 0.385 38.884 38.487 0.020 0.000 0.998 38 N HN 0.044 nan 8.380 nan 0.000 0.424 39 D N -1.578 118.847 120.400 0.042 0.000 2.452 39 D HA 0.195 4.834 4.640 -0.001 0.000 0.226 39 D C 0.308 176.655 176.300 0.078 0.000 1.366 39 D CA -0.318 53.712 54.000 0.050 0.000 0.986 39 D CB 1.038 41.860 40.800 0.037 0.000 1.420 39 D HN 0.200 nan 8.370 nan 0.000 0.583 40 G N 2.374 111.240 108.800 0.111 0.000 2.559 40 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 40 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 40 G C 1.239 176.197 174.900 0.096 0.000 1.126 40 G CA 0.475 45.692 45.100 0.195 0.000 0.778 40 G HN 0.254 nan 8.290 nan 0.000 0.543 41 K N 0.471 120.902 120.400 0.052 0.000 2.397 41 K HA 0.480 4.800 4.320 -0.001 0.000 0.202 41 K C 0.975 177.584 176.600 0.015 0.000 1.022 41 K CA -0.173 56.122 56.287 0.013 0.000 1.141 41 K CB 0.360 32.866 32.500 0.011 0.000 0.857 41 K HN 0.194 nan 8.250 nan 0.000 0.514 42 A N 2.443 125.281 122.820 0.030 0.000 2.566 42 A HA 0.168 4.488 4.320 -0.001 0.000 0.245 42 A C -2.170 175.426 177.584 0.019 0.000 1.056 42 A CA -0.763 51.290 52.037 0.027 0.000 0.757 42 A CB -0.471 18.551 19.000 0.036 0.000 0.979 42 A HN 0.066 nan 8.150 nan 0.000 0.508 43 P HA 0.184 nan 4.420 nan 0.000 0.271 43 P C 0.888 178.200 177.300 0.020 0.000 1.216 43 P CA -0.397 62.711 63.100 0.014 0.000 0.771 43 P CB 0.541 32.248 31.700 0.011 0.000 0.864 44 L N 1.986 123.224 121.223 0.025 0.000 2.089 44 L HA -0.290 4.050 4.340 -0.001 0.000 0.213 44 L C 2.173 179.059 176.870 0.025 0.000 1.079 44 L CA 1.756 56.616 54.840 0.033 0.000 0.758 44 L CB -0.581 41.506 42.059 0.047 0.000 0.891 44 L HN 0.373 nan 8.230 nan 0.000 0.433 45 R N -0.240 120.271 120.500 0.018 0.000 2.105 45 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 45 R C 2.106 178.414 176.300 0.014 0.000 1.135 45 R CA 1.067 57.175 56.100 0.013 0.000 0.967 45 R CB -0.459 29.847 30.300 0.009 0.000 0.861 45 R HN 0.209 nan 8.270 nan 0.000 0.442 46 E N 0.287 120.496 120.200 0.016 0.000 2.170 46 E HA 0.083 4.432 4.350 -0.001 0.000 0.191 46 E C 1.677 178.287 176.600 0.018 0.000 0.981 46 E CA 0.659 57.068 56.400 0.015 0.000 0.830 46 E CB 0.062 29.771 29.700 0.015 0.000 0.775 46 E HN 0.289 nan 8.360 nan 0.000 0.470 47 I N -0.277 120.306 120.570 0.022 0.000 2.353 47 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 47 I C 2.384 178.514 176.117 0.022 0.000 1.119 47 I CA 0.967 62.281 61.300 0.024 0.000 1.417 47 I CB -0.384 37.634 38.000 0.031 0.000 1.078 47 I HN 0.070 nan 8.210 nan 0.000 0.421 48 S N 1.104 116.817 115.700 0.022 0.000 2.370 48 S HA -0.286 4.183 4.470 -0.001 0.000 0.226 48 S C 2.149 176.758 174.600 0.015 0.000 1.033 48 S CA 1.927 60.138 58.200 0.019 0.000 1.011 48 S CB -0.200 63.011 63.200 0.017 0.000 0.852 48 S HN 0.348 nan 8.310 nan 0.000 0.457 49 K N 0.376 120.784 120.400 0.014 0.000 2.009 49 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 49 K C 2.129 178.735 176.600 0.011 0.000 1.049 49 K CA 1.963 58.257 56.287 0.011 0.000 0.929 49 K CB -0.424 32.082 32.500 0.010 0.000 0.714 49 K HN 0.617 nan 8.250 nan 0.000 0.440 50 I N -0.542 120.035 120.570 0.012 0.000 2.617 50 I HA -0.098 4.072 4.170 -0.001 0.000 0.256 50 I C 1.851 177.975 176.117 0.012 0.000 1.167 50 I CA 1.705 63.012 61.300 0.012 0.000 1.469 50 I CB -0.132 37.875 38.000 0.012 0.000 1.098 50 I HN 0.223 nan 8.210 nan 0.000 0.436 51 T N -2.769 111.793 114.554 0.014 0.000 3.044 51 T HA 0.384 4.734 4.350 -0.001 0.000 0.255 51 T C 1.799 176.507 174.700 0.012 0.000 1.073 51 T CA 0.496 62.604 62.100 0.014 0.000 1.125 51 T CB -0.190 68.688 68.868 0.017 0.000 0.908 51 T HN 0.790 nan 8.240 nan 0.000 0.480 52 G N 0.936 109.744 108.800 0.012 0.000 2.176 52 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.253 52 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.253 52 G C -0.178 174.730 174.900 0.012 0.000 0.979 52 G CA 0.155 45.261 45.100 0.011 0.000 0.641 52 G HN 0.576 nan 8.290 nan 0.000 0.530 53 L N 1.191 122.423 121.223 0.015 0.000 2.421 53 L HA 0.775 5.114 4.340 -0.001 0.000 0.263 53 L C 1.193 178.073 176.870 0.017 0.000 1.122 53 L CA 0.293 55.144 54.840 0.017 0.000 0.804 53 L CB 0.927 42.999 42.059 0.021 0.000 1.150 53 L HN 0.498 nan 8.230 nan 0.000 0.457 54 A N 0.945 123.775 122.820 0.017 0.000 2.407 54 A HA 0.233 4.552 4.320 -0.001 0.000 0.248 54 A C 1.063 178.661 177.584 0.023 0.000 1.082 54 A CA -0.113 51.933 52.037 0.015 0.000 0.785 54 A CB -0.069 18.938 19.000 0.011 0.000 1.020 54 A HN 0.899 nan 8.150 nan 0.000 0.489 55 E N 1.401 121.614 120.200 0.021 0.000 2.338 55 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 55 E C 1.412 178.042 176.600 0.050 0.000 1.007 55 E CA 1.330 57.751 56.400 0.035 0.000 0.849 55 E CB -0.243 29.473 29.700 0.027 0.000 0.774 55 E HN 0.694 nan 8.360 nan 0.000 0.506 56 S N 0.615 116.331 115.700 0.026 0.000 2.414 56 S HA -0.080 4.389 4.470 -0.001 0.000 0.227 56 S C 1.991 176.631 174.600 0.066 0.000 1.022 56 S CA 1.106 59.320 58.200 0.023 0.000 0.958 56 S CB -0.388 62.804 63.200 -0.014 0.000 0.797 56 S HN 0.239 nan 8.310 nan 0.000 0.493 57 T N 2.756 117.341 114.554 0.051 0.000 2.812 57 T HA 0.189 4.539 4.350 -0.001 0.000 0.264 57 T C 1.724 176.461 174.700 0.063 0.000 1.042 57 T CA 1.159 63.289 62.100 0.050 0.000 1.140 57 T CB -0.439 68.448 68.868 0.032 0.000 0.870 57 T HN 0.342 nan 8.240 nan 0.000 0.445 58 I N 0.637 121.247 120.570 0.067 0.000 2.142 58 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 58 I C 2.499 178.665 176.117 0.082 0.000 1.078 58 I CA 1.652 62.991 61.300 0.064 0.000 1.343 58 I CB -0.399 37.636 38.000 0.058 0.000 1.046 58 I HN 0.293 nan 8.210 nan 0.000 0.405 59 H N 0.675 119.752 119.070 0.011 0.000 2.353 59 H HA -0.225 4.330 4.556 -0.001 0.000 0.298 59 H C 2.215 177.552 175.328 0.015 0.000 1.103 59 H CA 1.904 57.956 56.048 0.008 0.000 1.293 59 H CB 0.155 29.915 29.762 -0.003 0.000 1.372 59 H HN 0.202 nan 8.280 nan 0.000 0.501 60 E N 0.180 120.473 120.200 0.156 0.000 2.106 60 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 60 E C 2.377 179.000 176.600 0.038 0.000 0.984 60 E CA 0.530 56.986 56.400 0.093 0.000 0.806 60 E CB 0.064 29.814 29.700 0.084 0.000 0.750 60 E HN 0.480 nan 8.360 nan 0.000 0.458 61 R N 0.327 120.848 120.500 0.035 0.000 2.091 61 R HA -0.092 4.247 4.340 -0.001 0.000 0.238 61 R C 2.526 178.834 176.300 0.014 0.000 1.136 61 R CA 0.819 56.933 56.100 0.023 0.000 0.959 61 R CB -0.668 29.648 30.300 0.026 0.000 0.856 61 R HN 0.272 nan 8.270 nan 0.000 0.437 62 I N 0.890 121.461 120.570 0.001 0.000 2.179 62 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 62 I C 2.677 178.800 176.117 0.011 0.000 1.088 62 I CA 1.636 62.943 61.300 0.011 0.000 1.357 62 I CB -0.298 37.691 38.000 -0.018 0.000 1.051 62 I HN 0.183 nan 8.210 nan 0.000 0.409 63 R N 0.973 121.448 120.500 -0.042 0.000 2.189 63 R HA -0.068 4.272 4.340 -0.001 0.000 0.218 63 R C 2.026 178.334 176.300 0.012 0.000 1.074 63 R CA 0.902 56.991 56.100 -0.018 0.000 0.991 63 R CB -0.249 30.025 30.300 -0.044 0.000 0.883 63 R HN 0.163 nan 8.270 nan 0.000 0.457 64 K N 1.056 121.464 120.400 0.012 0.000 2.062 64 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 64 K C 2.068 178.676 176.600 0.012 0.000 1.051 64 K CA 1.134 57.430 56.287 0.014 0.000 0.941 64 K CB -0.153 32.356 32.500 0.015 0.000 0.719 64 K HN 0.272 nan 8.250 nan 0.000 0.440 65 L N 0.271 121.502 121.223 0.012 0.000 2.141 65 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 65 L C 2.664 179.534 176.870 -0.000 0.000 1.094 65 L CA 0.998 55.840 54.840 0.003 0.000 0.763 65 L CB -0.292 41.767 42.059 0.001 0.000 0.908 65 L HN 0.125 nan 8.230 nan 0.000 0.437 66 R N -0.099 120.415 120.500 0.024 0.000 2.090 66 R HA -0.108 4.231 4.340 -0.001 0.000 0.228 66 R C 2.127 178.442 176.300 0.024 0.000 1.110 66 R CA 1.043 57.166 56.100 0.038 0.000 0.973 66 R CB 0.100 30.464 30.300 0.107 0.000 0.869 66 R HN 0.390 nan 8.270 nan 0.000 0.440 67 E N -0.416 119.796 120.200 0.020 0.000 2.122 67 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 67 E C 1.665 178.269 176.600 0.007 0.000 0.977 67 E CA 1.248 57.657 56.400 0.015 0.000 0.820 67 E CB 0.234 29.944 29.700 0.016 0.000 0.770 67 E HN 0.320 nan 8.360 nan 0.000 0.462 68 S N -0.782 114.920 115.700 0.003 0.000 2.561 68 S HA 0.075 4.544 4.470 -0.001 0.000 0.225 68 S C 1.595 176.191 174.600 -0.007 0.000 0.977 68 S CA 0.555 58.754 58.200 -0.001 0.000 0.926 68 S CB 0.360 63.559 63.200 -0.001 0.000 0.769 68 S HN 0.348 nan 8.310 nan 0.000 0.533 69 G N 0.269 109.062 108.800 -0.011 0.000 2.157 69 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.248 69 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.248 69 G C 0.651 175.532 174.900 -0.033 0.000 0.979 69 G CA 0.221 45.309 45.100 -0.020 0.000 0.650 69 G HN 0.544 nan 8.290 nan 0.000 0.529 70 V N 0.525 120.419 119.914 -0.034 0.000 2.358 70 V HA 0.100 4.220 4.120 -0.001 0.000 0.246 70 V C 1.781 177.831 176.094 -0.074 0.000 1.047 70 V CA 1.765 64.039 62.300 -0.042 0.000 1.035 70 V CB -0.167 31.637 31.823 -0.031 0.000 0.658 70 V HN 0.503 nan 8.190 nan 0.000 0.452 71 I N 0.798 121.310 120.570 -0.097 0.000 2.291 71 I HA 0.127 4.296 4.170 -0.001 0.000 0.292 71 I C 1.246 177.269 176.117 -0.157 0.000 1.064 71 I CA 0.064 61.251 61.300 -0.187 0.000 1.269 71 I CB 0.822 38.650 38.000 -0.286 0.000 1.418 71 I HN 0.136 nan 8.210 nan 0.000 0.485 72 K N 5.397 125.711 120.400 -0.144 0.000 2.097 72 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 72 K C 0.146 176.688 176.600 -0.096 0.000 1.050 72 K CA 1.277 57.508 56.287 -0.094 0.000 0.938 72 K CB 0.138 32.595 32.500 -0.072 0.000 0.718 72 K HN 0.625 nan 8.250 nan 0.000 0.442 73 K N -1.624 118.674 120.400 -0.169 0.000 2.711 73 K HA 0.267 4.587 4.320 -0.001 0.000 0.294 73 K C -1.411 175.013 176.600 -0.293 0.000 1.037 73 K CA -0.824 55.385 56.287 -0.129 0.000 0.858 73 K CB 0.450 32.936 32.500 -0.023 0.000 1.521 73 K HN -0.254 nan 8.250 nan 0.000 0.386 74 F N 0.284 120.226 119.950 -0.013 0.000 2.450 74 F HA 0.726 5.252 4.527 -0.001 0.000 0.332 74 F C 0.340 176.134 175.800 -0.010 0.000 1.093 74 F CA -0.262 57.731 58.000 -0.012 0.000 1.003 74 F CB 2.492 41.484 39.000 -0.014 0.000 1.151 74 F HN 0.623 nan 8.300 nan 0.000 0.474 75 T N 1.219 115.869 114.554 0.159 0.000 2.889 75 T HA 0.712 5.062 4.350 -0.001 0.000 0.315 75 T C -1.530 173.211 174.700 0.069 0.000 1.291 75 T CA -0.656 61.494 62.100 0.084 0.000 1.028 75 T CB 1.140 70.028 68.868 0.033 0.000 1.235 75 T HN 0.800 nan 8.240 nan 0.000 0.491 76 A N 4.393 127.240 122.820 0.045 0.000 2.309 76 A HA 0.645 4.965 4.320 -0.001 0.000 0.290 76 A C 0.100 177.694 177.584 0.018 0.000 1.206 76 A CA -0.583 51.473 52.037 0.032 0.000 0.850 76 A CB -0.067 18.948 19.000 0.025 0.000 1.118 76 A HN 0.703 nan 8.150 nan 0.000 0.523 77 I N 4.398 124.977 120.570 0.016 0.000 2.352 77 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 77 I C -0.057 176.063 176.117 0.005 0.000 1.036 77 I CA -0.201 61.102 61.300 0.006 0.000 1.336 77 I CB 0.420 38.424 38.000 0.007 0.000 1.407 77 I HN 0.376 nan 8.210 nan 0.000 0.497 78 I N 4.624 125.192 120.570 -0.002 0.000 2.437 78 I HA 0.188 4.358 4.170 -0.001 0.000 0.298 78 I C 0.291 176.410 176.117 0.003 0.000 0.984 78 I CA -0.671 60.631 61.300 0.003 0.000 1.214 78 I CB 1.409 39.411 38.000 0.002 0.000 1.365 78 I HN 0.475 nan 8.210 nan 0.000 0.469 79 D N 7.498 127.906 120.400 0.013 0.000 2.382 79 D HA 0.121 4.760 4.640 -0.001 0.000 0.259 79 D C -1.563 174.757 176.300 0.033 0.000 1.224 79 D CA -0.936 53.075 54.000 0.018 0.000 0.894 79 D CB 1.187 41.998 40.800 0.020 0.000 1.127 79 D HN 0.239 nan 8.370 nan 0.000 0.487 80 P HA -0.156 nan 4.420 nan 0.000 0.216 80 P C 0.947 178.324 177.300 0.129 0.000 1.150 80 P CA 0.853 64.001 63.100 0.079 0.000 0.837 80 P CB 0.220 31.952 31.700 0.054 0.000 0.786 81 E N -0.140 120.104 120.200 0.073 0.000 2.118 81 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 81 E C 2.065 178.693 176.600 0.046 0.000 0.992 81 E CA 1.488 57.919 56.400 0.052 0.000 0.804 81 E CB -0.954 28.763 29.700 0.027 0.000 0.741 81 E HN 0.206 nan 8.360 nan 0.000 0.458 82 A N 1.021 123.870 122.820 0.048 0.000 1.978 82 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 82 A C 2.193 179.810 177.584 0.055 0.000 1.170 82 A CA 1.012 53.074 52.037 0.041 0.000 0.636 82 A CB -0.468 18.553 19.000 0.035 0.000 0.810 82 A HN 0.185 nan 8.150 nan 0.000 0.448 83 L N -1.645 119.639 121.223 0.101 0.000 2.607 83 L HA 0.253 4.593 4.340 -0.001 0.000 0.228 83 L C 1.563 178.472 176.870 0.065 0.000 1.123 83 L CA 0.480 55.405 54.840 0.141 0.000 0.890 83 L CB 0.057 42.280 42.059 0.274 0.000 1.103 83 L HN 0.563 nan 8.230 nan 0.000 0.468 84 G N -0.866 107.940 108.800 0.009 0.000 2.141 84 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.242 84 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.242 84 G C -0.066 174.694 174.900 -0.233 0.000 0.982 84 G CA -0.407 44.621 45.100 -0.119 0.000 0.662 84 G HN 0.309 nan 8.290 nan 0.000 0.527 85 Y N 2.139 122.435 120.300 -0.006 0.000 2.636 85 Y HA 0.387 4.936 4.550 -0.001 0.000 0.334 85 Y C 1.897 177.785 175.900 -0.019 0.000 1.286 85 Y CA 0.226 58.317 58.100 -0.015 0.000 1.688 85 Y CB 0.566 39.010 38.460 -0.027 0.000 1.662 85 Y HN 0.319 nan 8.280 nan 0.000 0.465 86 S N 0.726 116.447 115.700 0.035 0.000 2.527 86 S HA 0.017 4.486 4.470 -0.001 0.000 0.222 86 S C 0.469 175.086 174.600 0.029 0.000 0.985 86 S CA -0.202 58.012 58.200 0.023 0.000 0.921 86 S CB -0.062 63.134 63.200 -0.006 0.000 0.772 86 S HN 0.549 nan 8.310 nan 0.000 0.529 87 M N 1.716 121.343 119.600 0.045 0.000 2.311 87 M HA 0.736 5.216 4.480 -0.001 0.000 0.325 87 M C -1.487 174.823 176.300 0.016 0.000 1.061 87 M CA -1.113 54.205 55.300 0.029 0.000 0.957 87 M CB 1.849 34.465 32.600 0.027 0.000 1.646 87 M HN 0.181 nan 8.290 nan 0.000 0.434 88 L N 5.032 126.244 121.223 -0.019 0.000 2.385 88 L HA 1.039 5.379 4.340 -0.001 0.000 0.273 88 L C -1.736 175.074 176.870 -0.100 0.000 0.990 88 L CA -0.050 54.741 54.840 -0.082 0.000 0.821 88 L CB 1.861 43.868 42.059 -0.086 0.000 1.279 88 L HN 0.944 nan 8.230 nan 0.000 0.412 89 A N 3.649 126.356 122.820 -0.188 0.000 2.572 89 A HA 0.797 5.116 4.320 -0.001 0.000 0.295 89 A C -1.812 175.584 177.584 -0.314 0.000 1.072 89 A CA -0.423 51.529 52.037 -0.142 0.000 0.691 89 A CB 0.992 19.965 19.000 -0.046 0.000 1.291 89 A HN 0.505 nan 8.150 nan 0.000 0.404 90 F N 0.779 120.723 119.950 -0.010 0.000 2.427 90 F HA 0.588 5.114 4.527 -0.001 0.000 0.346 90 F C 0.072 175.854 175.800 -0.030 0.000 1.120 90 F CA -0.207 57.784 58.000 -0.015 0.000 1.033 90 F CB 1.734 40.725 39.000 -0.014 0.000 1.126 90 F HN 0.309 nan 8.300 nan 0.000 0.462 91 I N 5.056 125.693 120.570 0.112 0.000 2.330 91 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 91 I C -0.680 175.450 176.117 0.022 0.000 1.001 91 I CA -0.496 60.830 61.300 0.043 0.000 1.193 91 I CB 1.100 39.106 38.000 0.010 0.000 1.345 91 I HN 0.359 nan 8.210 nan 0.000 0.461 92 L N 7.102 128.266 121.223 -0.098 0.000 2.290 92 L HA 0.450 4.790 4.340 -0.001 0.000 0.284 92 L C -0.442 176.344 176.870 -0.140 0.000 1.078 92 L CA -0.651 54.061 54.840 -0.213 0.000 0.815 92 L CB 0.988 42.657 42.059 -0.650 0.000 1.162 92 L HN 0.302 nan 8.230 nan 0.000 0.435 93 V N 3.034 123.003 119.914 0.092 0.000 2.448 93 V HA 0.317 4.437 4.120 -0.001 0.000 0.295 93 V C -0.050 176.227 176.094 0.306 0.000 1.025 93 V CA -0.858 61.547 62.300 0.175 0.000 0.859 93 V CB 1.811 33.698 31.823 0.107 0.000 0.988 93 V HN 0.558 nan 8.190 nan 0.000 0.431 94 K N 3.825 124.419 120.400 0.324 0.000 2.248 94 K HA 0.595 4.914 4.320 -0.001 0.000 0.281 94 K C -1.025 175.601 176.600 0.043 0.000 1.054 94 K CA -0.136 56.256 56.287 0.176 0.000 0.903 94 K CB 1.254 33.821 32.500 0.111 0.000 1.077 94 K HN 0.476 nan 8.250 nan 0.000 0.474 95 V N 5.075 124.960 119.914 -0.048 0.000 2.459 95 V HA 0.309 4.428 4.120 -0.001 0.000 0.295 95 V C 0.064 176.017 176.094 -0.235 0.000 1.029 95 V CA -1.036 61.127 62.300 -0.228 0.000 0.874 95 V CB 1.563 33.041 31.823 -0.575 0.000 0.985 95 V HN 0.707 nan 8.190 nan 0.000 0.438 96 K N 3.104 123.395 120.400 -0.181 0.000 2.451 96 K HA 0.336 4.655 4.320 -0.001 0.000 0.280 96 K C 0.366 176.878 176.600 -0.147 0.000 1.020 96 K CA -0.099 56.119 56.287 -0.115 0.000 1.008 96 K CB 0.744 33.201 32.500 -0.072 0.000 0.917 96 K HN 0.896 nan 8.250 nan 0.000 0.478 97 A N 2.848 125.652 122.820 -0.027 0.000 2.520 97 A HA 0.353 4.673 4.320 -0.001 0.000 0.245 97 A C 1.160 178.789 177.584 0.076 0.000 1.072 97 A CA 0.825 52.914 52.037 0.087 0.000 0.761 97 A CB -0.242 18.828 19.000 0.116 0.000 1.004 97 A HN 1.041 nan 8.150 nan 0.000 0.499 98 G N 1.840 110.740 108.800 0.167 0.000 2.234 98 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.235 98 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.235 98 G C 0.765 175.718 174.900 0.089 0.000 0.997 98 G CA 0.447 45.621 45.100 0.125 0.000 0.623 98 G HN 0.669 nan 8.290 nan 0.000 0.514 99 K N 0.149 120.546 120.400 -0.005 0.000 2.387 99 K HA 0.339 4.659 4.320 -0.001 0.000 0.198 99 K C 1.501 178.063 176.600 -0.064 0.000 1.022 99 K CA -0.125 56.131 56.287 -0.052 0.000 1.128 99 K CB -0.017 32.425 32.500 -0.097 0.000 0.853 99 K HN 0.518 nan 8.250 nan 0.000 0.523 100 Y N 1.532 121.849 120.300 0.028 0.000 2.053 100 Y HA -0.306 4.243 4.550 -0.001 0.000 0.277 100 Y C 2.920 178.836 175.900 0.028 0.000 1.159 100 Y CA 2.086 60.205 58.100 0.031 0.000 1.125 100 Y CB -0.534 37.944 38.460 0.031 0.000 0.969 100 Y HN 0.108 nan 8.280 nan 0.000 0.492 101 S N -0.158 115.653 115.700 0.185 0.000 2.370 101 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 101 S C 1.945 176.586 174.600 0.068 0.000 1.033 101 S CA 1.682 59.946 58.200 0.107 0.000 1.011 101 S CB -0.320 62.928 63.200 0.081 0.000 0.852 101 S HN 0.599 nan 8.310 nan 0.000 0.457 102 E N 0.586 120.818 120.200 0.052 0.000 2.158 102 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 102 E C 2.252 178.869 176.600 0.029 0.000 0.982 102 E CA 0.836 57.255 56.400 0.032 0.000 0.823 102 E CB -0.889 28.825 29.700 0.023 0.000 0.766 102 E HN 0.488 nan 8.360 nan 0.000 0.468 103 V N 2.432 122.357 119.914 0.018 0.000 2.261 103 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 103 V C 2.715 178.835 176.094 0.043 0.000 1.047 103 V CA 2.073 64.383 62.300 0.017 0.000 1.015 103 V CB -0.963 30.841 31.823 -0.030 0.000 0.642 103 V HN 0.388 nan 8.190 nan 0.000 0.446 104 A N -0.331 122.522 122.820 0.056 0.000 1.892 104 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 104 A C 2.595 180.203 177.584 0.040 0.000 1.188 104 A CA 2.621 54.691 52.037 0.056 0.000 0.631 104 A CB -1.011 18.032 19.000 0.072 0.000 0.822 104 A HN 0.545 nan 8.150 nan 0.000 0.447 105 S N -0.155 115.567 115.700 0.036 0.000 2.382 105 S HA -0.218 4.252 4.470 -0.001 0.000 0.228 105 S C 2.082 176.696 174.600 0.023 0.000 1.027 105 S CA 1.669 59.882 58.200 0.022 0.000 0.991 105 S CB -0.596 62.614 63.200 0.018 0.000 0.823 105 S HN 0.646 nan 8.310 nan 0.000 0.469 106 N N 1.246 119.971 118.700 0.042 0.000 2.106 106 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 106 N C 1.835 177.423 175.510 0.131 0.000 1.029 106 N CA 1.521 54.610 53.050 0.065 0.000 0.848 106 N CB -0.594 37.941 38.487 0.081 0.000 1.007 106 N HN 0.481 nan 8.380 nan 0.000 0.423 107 L N 0.654 121.957 121.223 0.134 0.000 2.017 107 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 107 L C 2.506 179.474 176.870 0.163 0.000 1.073 107 L CA 1.369 56.316 54.840 0.177 0.000 0.745 107 L CB -0.564 41.546 42.059 0.085 0.000 0.894 107 L HN 0.133 nan 8.230 nan 0.000 0.432 108 A N 0.067 122.925 122.820 0.064 0.000 2.024 108 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 108 A C 2.215 179.799 177.584 -0.000 0.000 1.164 108 A CA 1.611 53.658 52.037 0.017 0.000 0.643 108 A CB -0.380 18.614 19.000 -0.010 0.000 0.806 108 A HN 0.360 nan 8.150 nan 0.000 0.451 109 K N -1.424 118.954 120.400 -0.037 0.000 2.280 109 K HA -0.084 4.236 4.320 -0.001 0.000 0.202 109 K C -0.469 176.016 176.600 -0.192 0.000 1.047 109 K CA 0.610 56.807 56.287 -0.149 0.000 0.942 109 K CB -0.218 32.123 32.500 -0.266 0.000 0.739 109 K HN 0.611 nan 8.250 nan 0.000 0.457 110 Y N 1.519 121.819 120.300 0.001 0.000 2.393 110 Y HA 0.047 4.596 4.550 -0.001 0.000 0.338 110 Y C -1.388 174.477 175.900 -0.058 0.000 1.029 110 Y CA -2.377 55.725 58.100 0.003 0.000 1.239 110 Y CB 0.711 39.173 38.460 0.002 0.000 1.170 110 Y HN 0.004 nan 8.280 nan 0.000 0.515 111 P HA -0.155 nan 4.420 nan 0.000 0.220 111 P C 0.561 177.813 177.300 -0.079 0.000 1.148 111 P CA 1.295 64.393 63.100 -0.004 0.000 0.803 111 P CB 0.474 32.181 31.700 0.011 0.000 0.782 112 E N -0.271 119.872 120.200 -0.096 0.000 2.204 112 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 112 E C 0.919 177.340 176.600 -0.298 0.000 0.989 112 E CA 0.433 56.668 56.400 -0.275 0.000 0.824 112 E CB -0.425 28.961 29.700 -0.523 0.000 0.756 112 E HN 0.326 nan 8.360 nan 0.000 0.477 113 I N 1.837 122.280 120.570 -0.211 0.000 2.308 113 I HA -0.016 4.153 4.170 -0.001 0.000 0.293 113 I C 0.960 176.994 176.117 -0.138 0.000 1.078 113 I CA -0.232 60.963 61.300 -0.175 0.000 1.292 113 I CB 1.085 39.024 38.000 -0.101 0.000 1.423 113 I HN -0.014 nan 8.210 nan 0.000 0.493 114 V N 1.894 121.710 119.914 -0.163 0.000 3.471 114 V HA 0.293 4.413 4.120 -0.001 0.000 0.258 114 V C 0.521 176.530 176.094 -0.142 0.000 1.192 114 V CA 0.522 62.736 62.300 -0.144 0.000 1.116 114 V CB -0.491 31.241 31.823 -0.151 0.000 0.792 114 V HN 0.707 nan 8.190 nan 0.000 0.459 115 E N -0.406 119.692 120.200 -0.170 0.000 2.352 115 E HA 0.729 5.079 4.350 -0.001 0.000 0.280 115 E C -1.847 174.562 176.600 -0.318 0.000 0.930 115 E CA -0.572 55.658 56.400 -0.284 0.000 0.765 115 E CB 3.128 32.711 29.700 -0.196 0.000 1.219 115 E HN 0.059 nan 8.360 nan 0.000 0.434 116 V N 2.526 122.138 119.914 -0.504 0.000 2.668 116 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 116 V C -1.502 174.333 176.094 -0.430 0.000 1.071 116 V CA -0.833 61.288 62.300 -0.299 0.000 0.894 116 V CB 0.949 32.695 31.823 -0.128 0.000 1.008 116 V HN 0.620 nan 8.190 nan 0.000 0.425 117 Y N 1.093 121.433 120.300 0.067 0.000 2.524 117 Y HA 0.539 5.089 4.550 -0.000 0.000 0.347 117 Y C 0.194 176.140 175.900 0.077 0.000 1.005 117 Y CA -0.881 57.255 58.100 0.061 0.000 1.025 117 Y CB 2.160 40.652 38.460 0.053 0.000 1.275 117 Y HN 0.541 nan 8.280 nan 0.000 0.460 118 E N 1.761 122.100 120.200 0.231 0.000 2.227 118 E HA 0.449 4.799 4.350 -0.001 0.000 0.282 118 E C -0.816 175.854 176.600 0.116 0.000 1.015 118 E CA -0.501 55.995 56.400 0.161 0.000 0.823 118 E CB 1.381 31.122 29.700 0.069 0.000 1.081 118 E HN 0.641 nan 8.360 nan 0.000 0.396 119 T N -0.844 113.775 114.554 0.109 0.000 2.903 119 T HA 0.382 4.732 4.350 -0.001 0.000 0.299 119 T C 0.178 174.908 174.700 0.050 0.000 1.093 119 T CA -1.141 60.997 62.100 0.064 0.000 1.002 119 T CB 1.467 70.375 68.868 0.066 0.000 1.127 119 T HN 0.402 nan 8.240 nan 0.000 0.488 120 T N -0.477 114.088 114.554 0.019 0.000 2.856 120 T HA 0.623 4.973 4.350 -0.001 0.000 0.306 120 T C 0.918 175.634 174.700 0.027 0.000 1.062 120 T CA 0.274 62.382 62.100 0.013 0.000 1.083 120 T CB 0.225 69.090 68.868 -0.006 0.000 0.984 120 T HN 2.076 nan 8.240 nan 0.000 0.542 121 G N 1.231 110.046 108.800 0.024 0.000 2.343 121 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.562 121 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.562 121 G C -0.027 174.884 174.900 0.018 0.000 1.269 121 G CA -0.009 45.108 45.100 0.028 0.000 1.011 121 G HN 0.590 nan 8.290 nan 0.000 0.498 122 D N -0.666 119.734 120.400 -0.000 0.000 2.144 122 D HA 0.014 4.654 4.640 -0.001 0.000 0.200 122 D C 0.691 176.848 176.300 -0.238 0.000 0.978 122 D CA 1.570 55.497 54.000 -0.122 0.000 0.833 122 D CB 0.039 40.743 40.800 -0.159 0.000 0.961 122 D HN 0.326 nan 8.370 nan 0.000 0.470 123 Y N 0.557 120.877 120.300 0.033 0.000 2.432 123 Y HA 0.150 4.699 4.550 -0.001 0.000 0.322 123 Y C 1.350 177.295 175.900 0.075 0.000 1.246 123 Y CA -0.547 57.584 58.100 0.052 0.000 1.268 123 Y CB 1.004 39.488 38.460 0.040 0.000 1.276 123 Y HN -0.260 nan 8.280 nan 0.000 0.499 124 D N -0.077 120.489 120.400 0.276 0.000 2.454 124 D HA 0.172 4.812 4.640 -0.001 0.000 0.219 124 D C -0.167 176.297 176.300 0.273 0.000 1.081 124 D CA 0.864 55.025 54.000 0.270 0.000 0.867 124 D CB 0.742 41.749 40.800 0.345 0.000 1.054 124 D HN 0.426 nan 8.370 nan 0.000 0.500 125 M N 0.675 120.417 119.600 0.237 0.000 2.550 125 M HA 0.379 4.858 4.480 -0.001 0.000 0.292 125 M C -1.226 175.181 176.300 0.178 0.000 1.221 125 M CA -0.838 54.586 55.300 0.206 0.000 0.873 125 M CB 3.755 36.462 32.600 0.179 0.000 1.727 125 M HN -0.420 nan 8.290 nan 0.000 0.459 126 V N 2.668 122.707 119.914 0.209 0.000 2.417 126 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 126 V C -0.694 175.546 176.094 0.243 0.000 1.024 126 V CA -0.704 61.733 62.300 0.228 0.000 0.861 126 V CB 1.940 33.915 31.823 0.252 0.000 0.985 126 V HN 0.619 nan 8.190 nan 0.000 0.436 127 V N 5.005 125.025 119.914 0.177 0.000 2.448 127 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 127 V C -0.001 176.116 176.094 0.039 0.000 1.025 127 V CA -0.926 61.419 62.300 0.075 0.000 0.859 127 V CB 1.857 33.688 31.823 0.013 0.000 0.988 127 V HN 0.828 nan 8.190 nan 0.000 0.431 128 K N 5.185 125.552 120.400 -0.056 0.000 2.227 128 K HA 0.643 4.962 4.320 -0.001 0.000 0.280 128 K C -1.193 175.249 176.600 -0.263 0.000 1.041 128 K CA -0.393 55.717 56.287 -0.296 0.000 0.905 128 K CB 1.239 33.544 32.500 -0.325 0.000 1.068 128 K HN 0.701 nan 8.250 nan 0.000 0.470 129 I N 3.849 124.240 120.570 -0.298 0.000 2.608 129 I HA 0.398 4.568 4.170 -0.001 0.000 0.295 129 I C -1.074 174.899 176.117 -0.241 0.000 1.049 129 I CA -0.972 60.165 61.300 -0.271 0.000 1.063 129 I CB 1.541 39.380 38.000 -0.269 0.000 1.248 129 I HN 0.650 nan 8.210 nan 0.000 0.424 130 R N 4.535 124.900 120.500 -0.225 0.000 2.494 130 R HA 0.600 4.939 4.340 -0.001 0.000 0.305 130 R C -0.946 175.385 176.300 0.051 0.000 0.959 130 R CA -0.656 55.379 56.100 -0.108 0.000 0.864 130 R CB 2.115 32.303 30.300 -0.188 0.000 1.159 130 R HN 0.703 nan 8.270 nan 0.000 0.446 131 T N -1.868 112.803 114.554 0.195 0.000 2.865 131 T HA 0.314 4.663 4.350 -0.001 0.000 0.294 131 T C 0.695 175.472 174.700 0.128 0.000 1.119 131 T CA -1.103 61.145 62.100 0.247 0.000 1.007 131 T CB 1.999 70.959 68.868 0.152 0.000 1.225 131 T HN 0.290 nan 8.240 nan 0.000 0.515 132 K N 1.068 121.414 120.400 -0.091 0.000 2.211 132 K HA 0.056 4.376 4.320 -0.001 0.000 0.203 132 K C 0.378 176.928 176.600 -0.083 0.000 1.050 132 K CA 1.252 57.400 56.287 -0.231 0.000 0.945 132 K CB -0.479 31.858 32.500 -0.271 0.000 0.732 132 K HN 0.852 nan 8.250 nan 0.000 0.451 133 N N -2.867 115.821 118.700 -0.019 0.000 3.261 133 N HA -0.043 4.696 4.740 -0.001 0.000 0.248 133 N C 0.259 175.781 175.510 0.020 0.000 1.498 133 N CA -0.061 52.986 53.050 -0.005 0.000 0.884 133 N CB 0.378 38.854 38.487 -0.019 0.000 1.428 133 N HN -0.206 nan 8.380 nan 0.000 0.517 134 S N -1.464 114.245 115.700 0.014 0.000 2.428 134 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 134 S C 1.307 175.920 174.600 0.021 0.000 1.014 134 S CA 1.280 59.493 58.200 0.021 0.000 0.957 134 S CB -0.516 62.692 63.200 0.013 0.000 0.784 134 S HN 0.733 nan 8.310 nan 0.000 0.499 135 E N 1.728 121.934 120.200 0.010 0.000 2.072 135 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 135 E C 2.120 178.721 176.600 0.003 0.000 0.985 135 E CA 1.300 57.699 56.400 -0.000 0.000 0.801 135 E CB -0.356 29.337 29.700 -0.012 0.000 0.750 135 E HN 0.770 nan 8.360 nan 0.000 0.452 136 E N 0.049 120.265 120.200 0.027 0.000 2.106 136 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 136 E C 2.187 178.898 176.600 0.184 0.000 0.984 136 E CA 0.972 57.413 56.400 0.070 0.000 0.806 136 E CB -0.100 29.677 29.700 0.128 0.000 0.750 136 E HN 0.340 nan 8.360 nan 0.000 0.458 137 L N 1.645 122.966 121.223 0.163 0.000 2.017 137 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 137 L C 2.022 178.961 176.870 0.114 0.000 1.073 137 L CA 2.214 57.154 54.840 0.166 0.000 0.745 137 L CB -0.871 41.235 42.059 0.079 0.000 0.894 137 L HN 0.148 nan 8.230 nan 0.000 0.432 138 N N -0.327 118.403 118.700 0.051 0.000 2.069 138 N HA -0.236 4.504 4.740 -0.001 0.000 0.191 138 N C 1.646 177.149 175.510 -0.011 0.000 1.031 138 N CA 1.757 54.817 53.050 0.017 0.000 0.852 138 N CB -0.217 38.270 38.487 0.000 0.000 1.018 138 N HN 0.389 nan 8.380 nan 0.000 0.423 139 N N -0.059 118.606 118.700 -0.057 0.000 2.036 139 N HA -0.169 4.571 4.740 -0.001 0.000 0.195 139 N C 1.583 176.967 175.510 -0.209 0.000 1.037 139 N CA 1.211 54.164 53.050 -0.161 0.000 0.855 139 N CB -0.752 37.576 38.487 -0.264 0.000 1.033 139 N HN 0.342 nan 8.380 nan 0.000 0.423 140 F N 0.990 120.885 119.950 -0.091 0.000 2.161 140 F HA -0.067 4.459 4.527 -0.001 0.000 0.300 140 F C 2.234 177.951 175.800 -0.139 0.000 1.089 140 F CA 0.626 58.529 58.000 -0.163 0.000 1.282 140 F CB -0.289 38.598 39.000 -0.189 0.000 1.010 140 F HN -0.003 nan 8.300 nan 0.000 0.485 141 L N -0.554 120.718 121.223 0.081 0.000 2.141 141 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 141 L C 1.952 178.829 176.870 0.011 0.000 1.094 141 L CA 0.929 55.790 54.840 0.036 0.000 0.763 141 L CB -0.581 41.496 42.059 0.029 0.000 0.908 141 L HN 0.061 nan 8.230 nan 0.000 0.437 142 D N 0.183 120.577 120.400 -0.009 0.000 2.097 142 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 142 D C 2.392 178.683 176.300 -0.014 0.000 0.989 142 D CA 1.157 55.147 54.000 -0.016 0.000 0.827 142 D CB -0.201 40.579 40.800 -0.033 0.000 0.966 142 D HN 0.219 nan 8.370 nan 0.000 0.456 143 L N 0.405 121.608 121.223 -0.033 0.000 2.012 143 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 143 L C 2.542 179.423 176.870 0.019 0.000 1.073 143 L CA 0.832 55.665 54.840 -0.011 0.000 0.748 143 L CB -0.316 41.712 42.059 -0.052 0.000 0.891 143 L HN 0.021 nan 8.230 nan 0.000 0.431 144 I N -0.385 120.188 120.570 0.006 0.000 2.179 144 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 144 I C 2.626 178.760 176.117 0.029 0.000 1.088 144 I CA 1.498 62.811 61.300 0.021 0.000 1.357 144 I CB -0.850 37.155 38.000 0.008 0.000 1.051 144 I HN 0.276 nan 8.210 nan 0.000 0.409 145 G N -0.202 108.612 108.800 0.023 0.000 2.475 145 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 145 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 145 G C 1.686 176.599 174.900 0.022 0.000 1.125 145 G CA 1.118 46.232 45.100 0.023 0.000 0.755 145 G HN 0.401 nan 8.290 nan 0.000 0.565 146 S N 0.143 115.856 115.700 0.023 0.000 2.522 146 S HA 0.186 4.656 4.470 -0.001 0.000 0.227 146 S C 0.981 175.599 174.600 0.031 0.000 0.986 146 S CA -0.335 57.880 58.200 0.024 0.000 0.929 146 S CB -0.012 63.201 63.200 0.022 0.000 0.769 146 S HN 0.328 nan 8.310 nan 0.000 0.529 147 I N 3.577 124.171 120.570 0.041 0.000 2.662 147 I HA 0.048 4.218 4.170 -0.001 0.000 0.285 147 I C -2.432 173.698 176.117 0.023 0.000 1.161 147 I CA -1.775 59.551 61.300 0.043 0.000 1.415 147 I CB 0.257 38.289 38.000 0.054 0.000 1.385 147 I HN -0.064 nan 8.210 nan 0.000 0.552 148 P HA 0.123 nan 4.420 nan 0.000 0.271 148 P C 0.764 178.060 177.300 -0.006 0.000 1.220 148 P CA 0.378 63.482 63.100 0.006 0.000 0.768 148 P CB 0.939 32.644 31.700 0.008 0.000 0.848 149 G N 1.455 110.244 108.800 -0.019 0.000 2.254 149 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.225 149 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.225 149 G C -0.053 174.812 174.900 -0.058 0.000 1.003 149 G CA -0.250 44.822 45.100 -0.048 0.000 0.622 149 G HN 0.525 nan 8.290 nan 0.000 0.507 150 V N 2.112 122.011 119.914 -0.024 0.000 2.408 150 V HA 0.415 4.534 4.120 -0.001 0.000 0.267 150 V C 1.036 177.134 176.094 0.006 0.000 1.047 150 V CA 0.086 62.382 62.300 -0.007 0.000 0.937 150 V CB 1.539 33.371 31.823 0.016 0.000 0.999 150 V HN 0.320 nan 8.190 nan 0.000 0.472 151 E N 3.230 123.438 120.200 0.013 0.000 2.460 151 E HA 0.291 4.640 4.350 -0.001 0.000 0.200 151 E C 0.790 177.421 176.600 0.052 0.000 1.011 151 E CA 0.523 56.936 56.400 0.021 0.000 0.912 151 E CB 1.425 31.128 29.700 0.006 0.000 0.953 151 E HN 0.851 nan 8.360 nan 0.000 0.494 152 G N 0.584 109.437 108.800 0.088 0.000 2.442 152 G HA2 0.340 4.300 3.960 -0.001 0.000 0.296 152 G HA3 0.340 4.300 3.960 -0.001 0.000 0.296 152 G C -0.899 174.105 174.900 0.174 0.000 1.564 152 G CA -0.362 44.819 45.100 0.135 0.000 0.828 152 G HN -0.011 nan 8.290 nan 0.000 0.571 153 T N -1.588 113.048 114.554 0.137 0.000 2.906 153 T HA 0.750 5.099 4.350 -0.001 0.000 0.295 153 T C -1.295 173.438 174.700 0.055 0.000 1.061 153 T CA -0.849 61.302 62.100 0.085 0.000 1.000 153 T CB 2.460 71.353 68.868 0.042 0.000 1.103 153 T HN 0.969 nan 8.240 nan 0.000 0.486 154 H N 0.934 119.870 119.070 -0.223 0.000 3.172 154 H HA 0.448 5.003 4.556 -0.001 0.000 0.322 154 H C -1.229 173.979 175.328 -0.199 0.000 1.003 154 H CA -0.306 55.586 56.048 -0.260 0.000 1.466 154 H CB 1.322 30.725 29.762 -0.599 0.000 1.673 154 H HN 0.788 nan 8.280 nan 0.000 0.512 155 T N 6.315 120.968 114.554 0.166 0.000 2.795 155 T HA 0.394 4.743 4.350 -0.001 0.000 0.282 155 T C 0.630 175.422 174.700 0.154 0.000 0.980 155 T CA -0.576 61.591 62.100 0.111 0.000 1.012 155 T CB 0.585 69.485 68.868 0.054 0.000 0.936 155 T HN 0.485 nan 8.240 nan 0.000 0.457 156 M N 3.951 123.631 119.600 0.132 0.000 2.072 156 M HA 0.446 4.925 4.480 -0.001 0.000 0.331 156 M C -0.473 175.913 176.300 0.143 0.000 1.004 156 M CA -0.437 54.943 55.300 0.133 0.000 0.952 156 M CB 1.012 33.678 32.600 0.111 0.000 1.511 156 M HN 0.420 nan 8.290 nan 0.000 0.422 157 I N 2.972 123.603 120.570 0.101 0.000 2.441 157 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 157 I C -0.040 176.134 176.117 0.095 0.000 1.049 157 I CA -0.673 60.673 61.300 0.078 0.000 1.381 157 I CB 1.237 39.267 38.000 0.050 0.000 1.409 157 I HN 0.320 nan 8.210 nan 0.000 0.523 158 V N 7.847 127.815 119.914 0.091 0.000 2.470 158 V HA 0.017 4.137 4.120 -0.001 0.000 0.276 158 V C 1.022 177.154 176.094 0.064 0.000 1.040 158 V CA 0.191 62.552 62.300 0.102 0.000 1.008 158 V CB 0.966 32.849 31.823 0.099 0.000 0.990 158 V HN 0.653 nan 8.190 nan 0.000 0.477 159 L N 3.753 125.017 121.223 0.067 0.000 2.354 159 L HA 0.293 4.633 4.340 -0.001 0.000 0.212 159 L C 0.984 177.872 176.870 0.030 0.000 1.091 159 L CA 0.745 55.613 54.840 0.046 0.000 0.828 159 L CB 0.093 42.183 42.059 0.052 0.000 0.973 159 L HN 0.558 nan 8.230 nan 0.000 0.461 160 K N -0.480 119.942 120.400 0.036 0.000 2.561 160 K HA 0.274 4.594 4.320 -0.001 0.000 0.254 160 K C -1.284 175.300 176.600 -0.026 0.000 0.942 160 K CA -0.356 55.911 56.287 -0.033 0.000 0.818 160 K CB 1.919 34.377 32.500 -0.070 0.000 1.306 160 K HN -0.300 nan 8.250 nan 0.000 0.435 161 T N 3.704 118.209 114.554 -0.082 0.000 2.744 161 T HA 0.251 4.600 4.350 -0.001 0.000 0.291 161 T C 0.613 175.219 174.700 -0.156 0.000 0.957 161 T CA -0.450 61.629 62.100 -0.035 0.000 1.002 161 T CB 0.539 69.403 68.868 -0.006 0.000 0.919 161 T HN 0.496 nan 8.240 nan 0.000 0.468 162 H N 2.063 121.151 119.070 0.030 0.000 2.553 162 H HA 0.305 4.860 4.556 -0.000 0.000 0.276 162 H C 0.708 176.048 175.328 0.020 0.000 0.979 162 H CA 0.371 56.431 56.048 0.021 0.000 1.268 162 H CB 0.850 30.622 29.762 0.017 0.000 1.450 162 H HN 0.384 nan 8.280 nan 0.000 0.527 163 K N 0.462 120.939 120.400 0.129 0.000 2.557 163 K HA 0.205 4.525 4.320 -0.001 0.000 0.257 163 K C -1.692 174.948 176.600 0.068 0.000 0.933 163 K CA -0.327 56.009 56.287 0.082 0.000 0.820 163 K CB 2.707 35.252 32.500 0.076 0.000 1.330 163 K HN 0.024 nan 8.250 nan 0.000 0.432 164 E N 2.451 122.680 120.200 0.048 0.000 2.378 164 E HA 0.224 4.573 4.350 -0.001 0.000 0.282 164 E C -1.995 174.623 176.600 0.031 0.000 0.910 164 E CA -0.322 56.104 56.400 0.044 0.000 0.816 164 E CB 2.112 31.833 29.700 0.036 0.000 1.359 164 E HN 0.518 nan 8.360 nan 0.000 0.397 165 T N 0.691 115.264 114.554 0.030 0.000 2.883 165 T HA 0.310 4.659 4.350 -0.001 0.000 0.301 165 T C 0.689 175.399 174.700 0.018 0.000 1.158 165 T CA 0.011 62.123 62.100 0.020 0.000 1.007 165 T CB 1.560 70.439 68.868 0.017 0.000 1.186 165 T HN 0.424 nan 8.240 nan 0.000 0.499 166 T N -0.323 114.236 114.554 0.009 0.000 3.022 166 T HA 0.330 4.680 4.350 -0.001 0.000 0.250 166 T C 0.352 175.049 174.700 -0.004 0.000 1.060 166 T CA -0.036 62.066 62.100 0.003 0.000 1.013 166 T CB -0.109 68.755 68.868 -0.005 0.000 0.982 166 T HN 0.617 nan 8.240 nan 0.000 0.508 167 E N 1.860 122.059 120.200 -0.002 0.000 2.299 167 E HA 0.342 4.692 4.350 -0.001 0.000 0.272 167 E C -0.544 176.052 176.600 -0.006 0.000 1.043 167 E CA -0.233 56.163 56.400 -0.006 0.000 0.895 167 E CB 0.771 30.471 29.700 -0.001 0.000 1.011 167 E HN 0.476 nan 8.360 nan 0.000 0.432 168 L N 5.220 126.437 121.223 -0.012 0.000 2.350 168 L HA 0.363 4.702 4.340 -0.001 0.000 0.275 168 L C -2.037 174.828 176.870 -0.010 0.000 1.099 168 L CA -2.324 52.510 54.840 -0.011 0.000 0.808 168 L CB 0.313 42.363 42.059 -0.015 0.000 1.149 168 L HN 0.292 nan 8.230 nan 0.000 0.442 169 P HA 0.289 nan 4.420 nan 0.000 0.276 169 P C -0.498 176.797 177.300 -0.008 0.000 1.230 169 P CA -0.278 62.817 63.100 -0.007 0.000 0.776 169 P CB 0.847 32.543 31.700 -0.007 0.000 0.888 170 I N 0.000 120.566 120.570 -0.006 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 170 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 170 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494