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 2zjp_1_E DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG K 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.783 174.900 -0.195 0.000 0.946 5 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 6 K N 0.135 120.293 120.400 -0.404 0.000 2.468 6 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 6 K C -0.388 176.081 176.600 -0.218 0.000 0.932 6 K CA -0.732 55.382 56.287 -0.288 0.000 0.794 6 K CB 2.563 34.898 32.500 -0.276 0.000 1.241 6 K HN 0.490 nan 8.250 nan 0.000 0.428 7 Q N -0.176 119.579 119.800 -0.075 0.000 2.536 7 Q HA 0.156 4.496 4.340 -0.000 0.000 0.212 7 Q C -2.505 173.494 176.000 -0.001 0.000 0.743 7 Q CA -0.335 55.469 55.803 0.002 0.000 0.929 7 Q CB -1.073 27.682 28.738 0.028 0.000 1.313 7 Q HN 0.388 nan 8.270 nan 0.000 0.524 8 P HA -0.039 nan 4.420 nan 0.000 0.261 8 P C -0.852 176.446 177.300 -0.004 0.000 1.165 8 P CA 1.212 64.309 63.100 -0.005 0.000 0.759 8 P CB 0.285 31.979 31.700 -0.010 0.000 0.772 9 I N 1.945 122.518 120.570 0.004 0.000 2.540 9 I HA 0.331 4.501 4.170 -0.000 0.000 0.280 9 I C -0.176 175.948 176.117 0.012 0.000 1.083 9 I CA -0.874 60.431 61.300 0.007 0.000 1.080 9 I CB 1.825 39.832 38.000 0.012 0.000 1.205 9 I HN 0.241 nan 8.210 nan 0.000 0.459 10 A N 6.538 129.364 122.820 0.011 0.000 2.527 10 A HA 0.517 4.837 4.320 -0.000 0.000 0.313 10 A C 0.096 177.691 177.584 0.017 0.000 1.410 10 A CA -0.218 51.826 52.037 0.011 0.000 1.060 10 A CB -0.095 18.909 19.000 0.007 0.000 1.137 10 A HN 0.473 nan 8.150 nan 0.000 0.542 11 V N 6.058 125.985 119.914 0.021 0.000 2.184 11 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 11 V C -1.689 174.418 176.094 0.022 0.000 1.209 11 V CA -1.244 61.072 62.300 0.027 0.000 1.070 11 V CB -0.143 31.700 31.823 0.032 0.000 1.244 11 V HN 0.837 nan 8.190 nan 0.000 0.477 12 P HA 0.061 nan 4.420 nan 0.000 0.269 12 P C 1.277 178.587 177.300 0.016 0.000 1.217 12 P CA 0.468 63.576 63.100 0.013 0.000 0.783 12 P CB 0.969 32.674 31.700 0.009 0.000 0.898 13 S N 2.317 118.024 115.700 0.013 0.000 2.433 13 S HA -0.322 4.148 4.470 -0.000 0.000 0.270 13 S C 2.129 176.739 174.600 0.015 0.000 1.068 13 S CA 1.968 60.175 58.200 0.013 0.000 1.375 13 S CB -2.256 60.950 63.200 0.009 0.000 1.255 13 S HN 0.709 nan 8.310 nan 0.000 0.442 14 G N 3.250 112.058 108.800 0.014 0.000 2.805 14 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.227 14 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.227 14 G C 1.186 176.099 174.900 0.021 0.000 1.143 14 G CA 2.830 47.940 45.100 0.016 0.000 0.759 14 G HN 1.587 nan 8.290 nan 0.000 0.634 15 V N -2.302 117.627 119.914 0.026 0.000 4.133 15 V HA 0.487 4.607 4.120 -0.000 0.000 0.282 15 V C 0.501 176.616 176.094 0.034 0.000 0.965 15 V CA 0.870 63.191 62.300 0.035 0.000 0.988 15 V CB -0.281 31.567 31.823 0.042 0.000 1.195 15 V HN 0.626 nan 8.190 nan 0.000 0.445 16 T N -0.689 113.889 114.554 0.041 0.000 4.080 16 T HA 0.249 4.599 4.350 -0.000 0.000 0.327 16 T C -0.910 173.821 174.700 0.050 0.000 0.747 16 T CA -0.318 61.805 62.100 0.039 0.000 0.940 16 T CB 0.234 69.120 68.868 0.030 0.000 1.255 16 T HN 0.813 nan 8.240 nan 0.000 0.453 17 V N 4.174 124.122 119.914 0.057 0.000 2.539 17 V HA 0.602 4.722 4.120 -0.000 0.000 0.292 17 V C 0.050 176.177 176.094 0.054 0.000 1.045 17 V CA -0.846 61.499 62.300 0.076 0.000 0.945 17 V CB 1.652 33.536 31.823 0.101 0.000 0.993 17 V HN 0.805 nan 8.190 nan 0.000 0.464 18 N N 3.145 121.876 118.700 0.052 0.000 2.716 18 N HA 0.294 5.034 4.740 -0.000 0.000 0.253 18 N C 0.265 175.751 175.510 -0.040 0.000 1.170 18 N CA -0.279 52.775 53.050 0.006 0.000 0.807 18 N CB 1.831 40.318 38.487 -0.000 0.000 1.183 18 N HN 0.779 nan 8.380 nan 0.000 0.524 19 A N 1.468 124.245 122.820 -0.073 0.000 2.223 19 A HA -0.042 4.278 4.320 -0.000 0.000 0.222 19 A C 0.757 178.136 177.584 -0.342 0.000 1.317 19 A CA 0.017 51.891 52.037 -0.272 0.000 0.985 19 A CB -0.385 18.520 19.000 -0.158 0.000 0.858 19 A HN 0.524 nan 8.150 nan 0.000 0.496 20 Q N 2.251 121.926 119.800 -0.208 0.000 2.371 20 Q HA 0.183 4.523 4.340 -0.000 0.000 0.254 20 Q C -0.443 175.433 176.000 -0.206 0.000 1.264 20 Q CA 0.225 55.932 55.803 -0.161 0.000 0.904 20 Q CB -0.174 28.508 28.738 -0.093 0.000 1.507 20 Q HN 0.612 nan 8.270 nan 0.000 0.495 21 D N 1.200 121.465 120.400 -0.225 0.000 3.944 21 D HA -0.162 4.478 4.640 -0.000 0.000 0.273 21 D C 0.864 176.973 176.300 -0.318 0.000 2.008 21 D CA 0.698 54.584 54.000 -0.191 0.000 1.187 21 D CB -0.873 39.863 40.800 -0.107 0.000 0.906 21 D HN 0.599 nan 8.370 nan 0.000 1.112 22 G N -0.489 108.241 108.800 -0.117 0.000 2.625 22 G HA2 0.158 4.118 3.960 -0.000 0.000 0.214 22 G HA3 0.158 4.118 3.960 -0.000 0.000 0.214 22 G C 0.790 175.767 174.900 0.130 0.000 1.132 22 G CA 0.625 45.769 45.100 0.073 0.000 0.782 22 G HN 0.322 nan 8.290 nan 0.000 0.538 23 V N 2.191 122.063 119.914 -0.069 0.000 2.276 23 V HA 0.230 4.350 4.120 -0.000 0.000 0.249 23 V C -0.367 175.698 176.094 -0.048 0.000 1.160 23 V CA -0.714 61.592 62.300 0.009 0.000 1.042 23 V CB -0.365 31.444 31.823 -0.024 0.000 1.224 23 V HN 0.200 nan 8.190 nan 0.000 0.496 24 F N 3.101 123.055 119.950 0.006 0.000 2.666 24 F HA 0.252 4.779 4.527 -0.000 0.000 0.362 24 F C 1.150 176.975 175.800 0.041 0.000 1.190 24 F CA -0.572 57.473 58.000 0.075 0.000 1.328 24 F CB -0.414 38.734 39.000 0.247 0.000 1.682 24 F HN 0.343 nan 8.300 nan 0.000 0.623 25 K N 1.104 121.568 120.400 0.107 0.000 2.527 25 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 25 K C -0.616 176.034 176.600 0.085 0.000 0.981 25 K CA 0.076 56.405 56.287 0.070 0.000 1.009 25 K CB 0.575 33.090 32.500 0.027 0.000 0.895 25 K HN 0.237 nan 8.250 nan 0.000 0.493 26 V N 3.786 123.743 119.914 0.071 0.000 2.962 26 V HA 0.476 4.596 4.120 -0.000 0.000 0.313 26 V C -0.956 175.166 176.094 0.048 0.000 1.099 26 V CA -0.935 61.407 62.300 0.070 0.000 0.971 26 V CB 2.226 34.100 31.823 0.085 0.000 1.028 26 V HN 0.817 nan 8.190 nan 0.000 0.430 27 K N 1.227 121.654 120.400 0.045 0.000 2.535 27 K HA 0.739 5.058 4.320 -0.000 0.000 0.251 27 K C -0.305 176.316 176.600 0.034 0.000 0.942 27 K CA -0.468 55.839 56.287 0.034 0.000 0.798 27 K CB 2.572 35.088 32.500 0.027 0.000 1.267 27 K HN 0.994 nan 8.250 nan 0.000 0.434 28 G N 1.098 109.917 108.800 0.031 0.000 2.870 28 G HA2 0.425 4.385 3.960 -0.000 0.000 0.299 28 G HA3 0.425 4.385 3.960 -0.000 0.000 0.299 28 G C -2.349 172.565 174.900 0.024 0.000 1.324 28 G CA -0.780 44.337 45.100 0.030 0.000 0.808 28 G HN 0.306 nan 8.290 nan 0.000 0.535 29 P HA 0.045 nan 4.420 nan 0.000 0.222 29 P C 1.096 178.407 177.300 0.018 0.000 1.153 29 P CA 0.765 63.875 63.100 0.017 0.000 0.798 29 P CB 0.365 32.073 31.700 0.013 0.000 0.796 30 K N -0.136 120.278 120.400 0.023 0.000 2.167 30 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 30 K C 1.368 177.983 176.600 0.025 0.000 1.052 30 K CA 0.948 57.250 56.287 0.026 0.000 0.956 30 K CB -0.467 32.055 32.500 0.037 0.000 0.735 30 K HN 0.295 nan 8.250 nan 0.000 0.451 31 G N 2.192 111.007 108.800 0.026 0.000 2.226 31 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.257 31 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.257 31 G C -1.406 173.509 174.900 0.026 0.000 1.732 31 G CA -0.963 44.151 45.100 0.023 0.000 0.914 31 G HN 0.130 nan 8.290 nan 0.000 0.742 32 E N 1.078 121.291 120.200 0.022 0.000 2.529 32 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 32 E C -0.238 176.376 176.600 0.024 0.000 0.966 32 E CA -0.104 56.310 56.400 0.025 0.000 0.937 32 E CB 1.464 31.176 29.700 0.019 0.000 0.923 32 E HN 0.439 nan 8.360 nan 0.000 0.468 33 L N 2.407 123.648 121.223 0.030 0.000 2.211 33 L HA 0.594 4.934 4.340 -0.000 0.000 0.259 33 L C -0.729 176.156 176.870 0.025 0.000 1.031 33 L CA -0.323 54.532 54.840 0.026 0.000 0.877 33 L CB 2.432 44.512 42.059 0.034 0.000 1.457 33 L HN 0.889 nan 8.230 nan 0.000 0.466 34 T N -0.269 114.292 114.554 0.011 0.000 3.237 34 T HA 0.644 4.994 4.350 -0.000 0.000 0.319 34 T C -1.278 173.395 174.700 -0.044 0.000 1.037 34 T CA -0.505 61.596 62.100 0.002 0.000 1.048 34 T CB 0.705 69.570 68.868 -0.005 0.000 1.081 34 T HN 0.773 nan 8.240 nan 0.000 0.455 35 V N 1.152 121.019 119.914 -0.078 0.000 2.482 35 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 35 V C -2.882 172.816 176.094 -0.660 0.000 1.026 35 V CA -2.313 59.806 62.300 -0.303 0.000 0.856 35 V CB 1.610 33.297 31.823 -0.227 0.000 1.001 35 V HN 0.822 nan 8.190 nan 0.000 0.424 36 P HA 0.630 nan 4.420 nan 0.000 0.282 36 P C -1.571 175.177 177.300 -0.920 0.000 1.259 36 P CA -0.156 62.651 63.100 -0.488 0.000 0.826 36 P CB 1.725 33.325 31.700 -0.166 0.000 1.064 37 Y N -1.219 119.005 120.300 -0.127 0.000 3.036 37 Y HA 0.343 4.893 4.550 -0.000 0.000 0.302 37 Y C 0.387 176.257 175.900 -0.050 0.000 1.671 37 Y CA -1.073 56.882 58.100 -0.242 0.000 1.082 37 Y CB 0.384 38.456 38.460 -0.647 0.000 1.632 37 Y HN 0.196 nan 8.280 nan 0.000 0.454 38 N N -0.252 118.538 118.700 0.150 0.000 2.493 38 N HA 0.253 4.993 4.740 -0.000 0.000 0.275 38 N C 0.632 176.279 175.510 0.229 0.000 1.186 38 N CA 0.301 53.435 53.050 0.141 0.000 0.978 38 N CB 1.144 39.678 38.487 0.078 0.000 1.184 38 N HN 0.708 nan 8.380 nan 0.000 0.487 39 T N -1.991 112.681 114.554 0.197 0.000 2.781 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.252 39 T C 1.150 175.945 174.700 0.158 0.000 1.039 39 T CA 0.726 62.950 62.100 0.206 0.000 1.147 39 T CB -0.571 68.376 68.868 0.132 0.000 0.865 39 T HN 0.711 nan 8.240 nan 0.000 0.423 40 E N 1.121 121.392 120.200 0.120 0.000 2.501 40 E HA -0.061 4.289 4.350 -0.000 0.000 0.203 40 E C 0.749 177.414 176.600 0.107 0.000 1.072 40 E CA 0.171 56.637 56.400 0.109 0.000 0.885 40 E CB -0.448 29.333 29.700 0.135 0.000 0.813 40 E HN 0.333 nan 8.360 nan 0.000 0.556 41 L N 3.321 124.610 121.223 0.110 0.000 2.583 41 L HA 0.081 4.421 4.340 -0.000 0.000 0.239 41 L C -0.300 176.603 176.870 0.055 0.000 1.347 41 L CA -0.023 54.855 54.840 0.064 0.000 1.246 41 L CB -0.715 41.366 42.059 0.036 0.000 1.496 41 L HN 0.116 nan 8.230 nan 0.000 0.413 42 T N -1.266 113.312 114.554 0.041 0.000 2.828 42 T HA 0.176 4.526 4.350 -0.000 0.000 0.282 42 T C -0.022 174.700 174.700 0.037 0.000 1.031 42 T CA 0.310 62.434 62.100 0.041 0.000 1.136 42 T CB 0.459 69.324 68.868 -0.005 0.000 1.057 42 T HN 0.427 nan 8.240 nan 0.000 0.499 43 V N 4.124 124.091 119.914 0.088 0.000 2.963 43 V HA 0.715 4.835 4.120 -0.000 0.000 0.272 43 V C -1.243 174.920 176.094 0.114 0.000 1.559 43 V CA -0.707 61.647 62.300 0.090 0.000 0.959 43 V CB 1.914 33.794 31.823 0.095 0.000 1.202 43 V HN 1.553 nan 8.190 nan 0.000 0.447 44 R N 3.889 124.435 120.500 0.076 0.000 2.728 44 R HA 0.518 4.858 4.340 -0.000 0.000 0.274 44 R C -1.518 174.812 176.300 0.050 0.000 1.032 44 R CA -0.949 55.190 56.100 0.065 0.000 0.866 44 R CB 1.673 31.998 30.300 0.042 0.000 1.263 44 R HN 0.701 nan 8.270 nan 0.000 0.475 45 Q N 1.352 121.178 119.800 0.044 0.000 2.314 45 Q HA 0.163 4.503 4.340 -0.000 0.000 0.257 45 Q C -1.249 174.766 176.000 0.025 0.000 0.975 45 Q CA -0.327 55.497 55.803 0.035 0.000 0.933 45 Q CB 1.198 29.957 28.738 0.035 0.000 1.195 45 Q HN 0.547 nan 8.270 nan 0.000 0.426 46 D N 3.589 124.002 120.400 0.022 0.000 2.412 46 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 46 D C 0.699 177.007 176.300 0.014 0.000 1.093 46 D CA 1.125 55.134 54.000 0.016 0.000 0.850 46 D CB 0.546 41.355 40.800 0.015 0.000 1.046 46 D HN 0.802 nan 8.370 nan 0.000 0.507 47 G N 4.359 113.166 108.800 0.012 0.000 2.889 47 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.308 47 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.308 47 G C 0.796 175.703 174.900 0.012 0.000 1.248 47 G CA 0.520 45.627 45.100 0.011 0.000 0.982 47 G HN 0.547 nan 8.290 nan 0.000 0.571 48 D N 0.286 120.693 120.400 0.012 0.000 3.032 48 D HA 0.161 4.801 4.640 -0.000 0.000 0.280 48 D C 1.733 178.042 176.300 0.015 0.000 1.381 48 D CA 0.565 54.572 54.000 0.013 0.000 1.068 48 D CB 0.065 40.871 40.800 0.010 0.000 1.148 48 D HN 0.601 nan 8.370 nan 0.000 0.401 49 Q N 0.419 120.227 119.800 0.014 0.000 2.870 49 Q HA 0.301 4.641 4.340 -0.000 0.000 0.189 49 Q C -0.078 175.934 176.000 0.020 0.000 1.161 49 Q CA 0.294 56.106 55.803 0.016 0.000 1.248 49 Q CB 0.849 29.595 28.738 0.013 0.000 1.302 49 Q HN 0.195 nan 8.270 nan 0.000 0.693 50 L N -0.240 120.996 121.223 0.021 0.000 2.341 50 L HA 0.649 4.989 4.340 -0.000 0.000 0.254 50 L C -1.904 174.981 176.870 0.025 0.000 1.040 50 L CA -0.991 53.865 54.840 0.027 0.000 0.837 50 L CB 2.147 44.226 42.059 0.034 0.000 1.425 50 L HN 0.465 nan 8.230 nan 0.000 0.414 51 L N 1.791 123.032 121.223 0.031 0.000 2.545 51 L HA 0.512 4.852 4.340 -0.000 0.000 0.258 51 L C -1.515 175.380 176.870 0.041 0.000 0.942 51 L CA -0.241 54.621 54.840 0.037 0.000 0.855 51 L CB 2.302 44.382 42.059 0.035 0.000 1.374 51 L HN 0.191 nan 8.230 nan 0.000 0.411 52 V N 4.122 124.074 119.914 0.064 0.000 2.225 52 V HA 0.386 4.506 4.120 -0.000 0.000 0.264 52 V C 0.416 176.513 176.094 0.006 0.000 1.067 52 V CA -0.616 61.712 62.300 0.046 0.000 0.903 52 V CB 0.159 32.008 31.823 0.042 0.000 1.136 52 V HN 0.819 nan 8.190 nan 0.000 0.456 53 E N 3.154 123.321 120.200 -0.056 0.000 2.569 53 E HA 0.422 4.772 4.350 -0.000 0.000 0.258 53 E C 0.302 176.704 176.600 -0.329 0.000 1.390 53 E CA -0.388 55.917 56.400 -0.159 0.000 1.049 53 E CB 0.575 30.230 29.700 -0.074 0.000 1.009 53 E HN 0.726 nan 8.360 nan 0.000 0.580 54 R N -0.849 119.459 120.500 -0.319 0.000 2.707 54 R HA 0.351 4.691 4.340 -0.000 0.000 0.272 54 R C -2.652 173.532 176.300 -0.194 0.000 1.011 54 R CA -1.458 54.477 56.100 -0.276 0.000 0.893 54 R CB 0.861 30.939 30.300 -0.370 0.000 1.233 54 R HN 0.149 nan 8.270 nan 0.000 0.464 55 P HA 0.023 nan 4.420 nan 0.000 0.206 55 P C -0.191 176.921 177.300 -0.315 0.000 1.209 55 P CA 0.656 63.610 63.100 -0.243 0.000 0.923 55 P CB 0.125 31.665 31.700 -0.265 0.000 0.761 56 S N -0.330 115.006 115.700 -0.607 0.000 2.672 56 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 56 S C -0.611 173.864 174.600 -0.207 0.000 1.207 56 S CA -0.394 57.552 58.200 -0.423 0.000 1.002 56 S CB 0.293 63.204 63.200 -0.482 0.000 0.998 56 S HN 0.087 nan 8.310 nan 0.000 0.542 57 D N -0.667 119.697 120.400 -0.060 0.000 2.879 57 D HA 0.776 5.416 4.640 -0.000 0.000 0.236 57 D C 0.272 176.602 176.300 0.049 0.000 1.171 57 D CA -0.599 53.413 54.000 0.020 0.000 0.868 57 D CB 1.735 42.538 40.800 0.007 0.000 1.598 57 D HN 0.580 nan 8.370 nan 0.000 0.497 58 A N 1.623 124.486 122.820 0.072 0.000 3.545 58 A HA -0.011 4.309 4.320 -0.000 0.000 0.112 58 A C 0.376 177.993 177.584 0.056 0.000 1.304 58 A CA 0.520 52.592 52.037 0.057 0.000 1.229 58 A CB -0.732 18.302 19.000 0.056 0.000 0.906 58 A HN 0.500 nan 8.150 nan 0.000 0.426 59 Q N -2.264 117.575 119.800 0.064 0.000 1.841 59 Q HA 0.193 4.533 4.340 -0.000 0.000 0.150 59 Q C 1.065 177.084 176.000 0.030 0.000 0.511 59 Q CA 0.120 55.947 55.803 0.041 0.000 0.798 59 Q CB 0.195 28.947 28.738 0.024 0.000 0.961 59 Q HN 0.225 nan 8.270 nan 0.000 0.280 60 K N 0.793 121.194 120.400 0.003 0.000 2.107 60 K HA -0.217 4.103 4.320 -0.000 0.000 0.211 60 K C 1.817 178.335 176.600 -0.136 0.000 1.049 60 K CA 1.802 58.044 56.287 -0.076 0.000 0.927 60 K CB -0.463 31.968 32.500 -0.114 0.000 0.714 60 K HN 0.453 nan 8.250 nan 0.000 0.452 61 H N -0.125 118.952 119.070 0.012 0.000 2.399 61 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 61 H C 2.114 177.461 175.328 0.032 0.000 1.048 61 H CA 0.702 56.755 56.048 0.009 0.000 1.370 61 H CB 0.276 30.033 29.762 -0.008 0.000 1.428 61 H HN 0.160 nan 8.280 nan 0.000 0.534 62 R N 0.571 121.167 120.500 0.159 0.000 2.235 62 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 62 R C 2.188 178.553 176.300 0.108 0.000 1.059 62 R CA 0.599 56.791 56.100 0.154 0.000 0.997 62 R CB 0.111 30.480 30.300 0.115 0.000 0.884 62 R HN 0.165 nan 8.270 nan 0.000 0.462 63 A N 1.563 124.420 122.820 0.061 0.000 1.826 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 63 A C 2.107 179.713 177.584 0.036 0.000 1.212 63 A CA 0.787 52.841 52.037 0.029 0.000 0.605 63 A CB -0.677 18.326 19.000 0.004 0.000 0.861 63 A HN 0.152 nan 8.150 nan 0.000 0.447 64 L N -0.961 120.279 121.223 0.029 0.000 2.089 64 L HA -0.325 4.015 4.340 -0.000 0.000 0.213 64 L C 2.604 179.511 176.870 0.061 0.000 1.079 64 L CA 2.027 56.883 54.840 0.027 0.000 0.758 64 L CB -0.788 41.277 42.059 0.010 0.000 0.891 64 L HN 0.673 nan 8.230 nan 0.000 0.433 65 H N -0.315 118.739 119.070 -0.028 0.000 2.253 65 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 65 H C 2.118 177.410 175.328 -0.059 0.000 1.074 65 H CA 1.066 57.088 56.048 -0.043 0.000 1.263 65 H CB -0.114 29.641 29.762 -0.012 0.000 1.363 65 H HN 0.369 nan 8.280 nan 0.000 0.489 66 G N 0.408 109.193 108.800 -0.025 0.000 2.549 66 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.222 66 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.222 66 G C 1.579 176.438 174.900 -0.068 0.000 1.100 66 G CA 0.944 45.984 45.100 -0.101 0.000 0.739 66 G HN 0.291 nan 8.290 nan 0.000 0.577 67 L N -0.597 120.604 121.223 -0.037 0.000 2.115 67 L HA 0.021 4.361 4.340 -0.000 0.000 0.200 67 L C 3.077 179.896 176.870 -0.085 0.000 1.094 67 L CA 1.242 56.061 54.840 -0.035 0.000 0.769 67 L CB -1.140 40.916 42.059 -0.005 0.000 0.931 67 L HN 0.074 nan 8.230 nan 0.000 0.455 68 T N -0.066 114.393 114.554 -0.158 0.000 2.594 68 T HA -0.331 4.019 4.350 -0.000 0.000 0.266 68 T C 1.960 176.434 174.700 -0.377 0.000 1.070 68 T CA 1.973 63.806 62.100 -0.445 0.000 1.166 68 T CB -0.357 68.228 68.868 -0.471 0.000 0.862 68 T HN 0.220 nan 8.240 nan 0.000 0.436 69 R N 0.386 120.767 120.500 -0.199 0.000 2.103 69 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 69 R C 2.534 178.774 176.300 -0.100 0.000 1.132 69 R CA 2.322 58.338 56.100 -0.140 0.000 0.925 69 R CB -1.076 29.152 30.300 -0.120 0.000 0.842 69 R HN 0.412 nan 8.270 nan 0.000 0.430 70 T N 2.529 117.036 114.554 -0.078 0.000 2.594 70 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 70 T C 1.913 176.611 174.700 -0.004 0.000 1.070 70 T CA 2.225 64.305 62.100 -0.035 0.000 1.166 70 T CB -0.474 68.376 68.868 -0.030 0.000 0.862 70 T HN 0.270 nan 8.240 nan 0.000 0.436 71 L N 0.626 121.850 121.223 0.001 0.000 2.079 71 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 71 L C 2.703 179.639 176.870 0.110 0.000 1.081 71 L CA 0.940 55.827 54.840 0.079 0.000 0.752 71 L CB -0.909 41.274 42.059 0.206 0.000 0.896 71 L HN 0.180 nan 8.230 nan 0.000 0.433 72 V N 0.172 120.103 119.914 0.029 0.000 2.379 72 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 72 V C 2.820 178.954 176.094 0.066 0.000 1.044 72 V CA 1.574 63.912 62.300 0.063 0.000 1.036 72 V CB -0.851 30.945 31.823 -0.044 0.000 0.664 72 V HN 0.453 nan 8.190 nan 0.000 0.453 73 A N 0.766 123.608 122.820 0.037 0.000 1.978 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 73 A C 2.055 179.698 177.584 0.098 0.000 1.170 73 A CA 2.082 54.150 52.037 0.051 0.000 0.636 73 A CB -0.604 18.415 19.000 0.031 0.000 0.810 73 A HN 0.635 nan 8.150 nan 0.000 0.448 74 N N 0.375 119.143 118.700 0.113 0.000 2.171 74 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 74 N C 1.903 177.521 175.510 0.179 0.000 1.021 74 N CA 1.402 54.557 53.050 0.175 0.000 0.854 74 N CB -0.600 37.925 38.487 0.064 0.000 0.994 74 N HN 0.455 nan 8.380 nan 0.000 0.426 75 A N 1.085 123.980 122.820 0.125 0.000 2.019 75 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 75 A C 2.451 180.106 177.584 0.118 0.000 1.164 75 A CA 1.116 53.223 52.037 0.117 0.000 0.644 75 A CB -0.538 18.535 19.000 0.122 0.000 0.805 75 A HN 0.098 nan 8.150 nan 0.000 0.449 76 V N 0.379 120.359 119.914 0.110 0.000 2.231 76 V HA -0.175 3.945 4.120 -0.000 0.000 0.240 76 V C 2.305 178.447 176.094 0.079 0.000 1.039 76 V CA 1.858 64.207 62.300 0.082 0.000 0.998 76 V CB -0.637 31.224 31.823 0.062 0.000 0.639 76 V HN 0.383 nan 8.190 nan 0.000 0.451 77 K N 0.991 121.443 120.400 0.086 0.000 2.286 77 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 77 K C 1.793 178.422 176.600 0.049 0.000 1.045 77 K CA 1.263 57.559 56.287 0.014 0.000 0.935 77 K CB -1.142 31.342 32.500 -0.026 0.000 0.737 77 K HN 0.559 nan 8.250 nan 0.000 0.460 78 G N 1.518 110.454 108.800 0.227 0.000 2.707 78 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.192 78 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.192 78 G C 1.483 176.459 174.900 0.126 0.000 1.471 78 G CA 1.573 46.838 45.100 0.274 0.000 0.865 78 G HN 0.134 nan 8.290 nan 0.000 0.529 79 V N -0.985 118.985 119.914 0.094 0.000 2.764 79 V HA -0.187 3.933 4.120 -0.000 0.000 0.261 79 V C 2.552 178.668 176.094 0.036 0.000 1.108 79 V CA 2.789 65.124 62.300 0.058 0.000 1.129 79 V CB -0.876 30.978 31.823 0.051 0.000 0.701 79 V HN 0.395 nan 8.190 nan 0.000 0.495 80 S N 0.057 115.774 115.700 0.029 0.000 2.362 80 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 80 S C 1.583 176.174 174.600 -0.014 0.000 1.032 80 S CA 1.588 59.792 58.200 0.006 0.000 0.973 80 S CB -0.219 62.982 63.200 0.001 0.000 0.849 80 S HN 0.849 nan 8.310 nan 0.000 0.465 81 D N -0.990 119.387 120.400 -0.038 0.000 2.449 81 D HA 0.278 4.918 4.640 -0.000 0.000 0.255 81 D C 0.908 177.166 176.300 -0.071 0.000 1.121 81 D CA 0.756 54.717 54.000 -0.064 0.000 0.830 81 D CB 0.655 41.393 40.800 -0.103 0.000 1.280 81 D HN 0.522 nan 8.370 nan 0.000 0.522 82 G N 0.798 109.567 108.800 -0.052 0.000 2.846 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.660 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.660 82 G C -1.100 173.756 174.900 -0.075 0.000 1.464 82 G CA -0.704 44.416 45.100 0.032 0.000 0.891 82 G HN 0.083 nan 8.290 nan 0.000 0.552 83 Y N -0.573 119.722 120.300 -0.007 0.000 2.567 83 Y HA 0.809 5.359 4.550 -0.000 0.000 0.333 83 Y C 1.001 176.889 175.900 -0.020 0.000 1.106 83 Y CA -0.118 57.977 58.100 -0.008 0.000 1.157 83 Y CB 2.684 41.140 38.460 -0.006 0.000 1.277 83 Y HN 0.977 nan 8.280 nan 0.000 0.490 84 T N 2.568 117.207 114.554 0.142 0.000 4.128 84 T HA 0.452 4.802 4.350 -0.000 0.000 0.376 84 T C -1.387 173.342 174.700 0.050 0.000 1.109 84 T CA -0.461 61.673 62.100 0.057 0.000 1.087 84 T CB -0.049 68.831 68.868 0.019 0.000 1.190 84 T HN 0.511 nan 8.240 nan 0.000 0.473 85 I N 4.123 124.708 120.570 0.024 0.000 2.664 85 I HA 0.530 4.700 4.170 -0.000 0.000 0.308 85 I C 0.183 176.270 176.117 -0.051 0.000 0.984 85 I CA -1.165 60.139 61.300 0.008 0.000 1.213 85 I CB 1.380 39.374 38.000 -0.010 0.000 1.379 85 I HN 0.525 nan 8.210 nan 0.000 0.501 86 N N 5.395 124.051 118.700 -0.074 0.000 2.443 86 N HA 0.523 5.263 4.740 -0.000 0.000 0.269 86 N C -1.091 174.313 175.510 -0.177 0.000 0.985 86 N CA -0.412 52.588 53.050 -0.083 0.000 0.921 86 N CB 2.185 40.657 38.487 -0.025 0.000 1.195 86 N HN 0.359 nan 8.380 nan 0.000 0.492 87 L N 0.573 121.702 121.223 -0.157 0.000 2.334 87 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 87 L C 0.436 177.266 176.870 -0.066 0.000 1.018 87 L CA -0.690 54.043 54.840 -0.179 0.000 0.811 87 L CB 1.822 43.788 42.059 -0.155 0.000 1.271 87 L HN 0.414 nan 8.230 nan 0.000 0.443 88 E N 1.835 122.010 120.200 -0.041 0.000 2.256 88 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 88 E C -1.596 175.021 176.600 0.028 0.000 0.877 88 E CA -0.695 55.705 56.400 0.001 0.000 0.757 88 E CB 1.855 31.558 29.700 0.004 0.000 1.183 88 E HN 0.465 nan 8.360 nan 0.000 0.418 89 L N 4.179 125.432 121.223 0.050 0.000 2.331 89 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 89 L C 0.365 177.260 176.870 0.042 0.000 1.106 89 L CA -0.152 54.750 54.840 0.104 0.000 0.824 89 L CB 0.836 42.977 42.059 0.136 0.000 1.142 89 L HN 0.429 nan 8.230 nan 0.000 0.443 90 R N 1.915 122.385 120.500 -0.050 0.000 2.673 90 R HA 0.755 5.095 4.340 -0.000 0.000 0.281 90 R C -0.734 175.097 176.300 -0.783 0.000 0.991 90 R CA -0.072 55.881 56.100 -0.245 0.000 0.896 90 R CB 2.209 32.414 30.300 -0.158 0.000 1.201 90 R HN 0.794 nan 8.270 nan 0.000 0.457 91 G N 0.904 109.348 108.800 -0.594 0.000 2.515 91 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 91 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 91 G C -1.255 173.491 174.900 -0.257 0.000 1.274 91 G CA -0.697 43.963 45.100 -0.734 0.000 0.874 91 G HN 0.494 nan 8.290 nan 0.000 0.631 92 V N 1.671 121.570 119.914 -0.026 0.000 2.617 92 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 92 V C 2.079 178.366 176.094 0.322 0.000 1.040 92 V CA 2.158 64.532 62.300 0.124 0.000 1.149 92 V CB 0.540 32.412 31.823 0.082 0.000 0.914 92 V HN 2.806 nan 8.190 nan 0.000 0.487 93 G N 4.387 113.318 108.800 0.218 0.000 2.196 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 93 G C -0.051 174.979 174.900 0.216 0.000 0.975 93 G CA 0.011 45.219 45.100 0.181 0.000 0.648 93 G HN 0.529 nan 8.290 nan 0.000 0.538 94 F N 1.667 121.627 119.950 0.017 0.000 2.504 94 F HA 0.587 5.114 4.527 -0.000 0.000 0.369 94 F C 1.297 177.102 175.800 0.009 0.000 1.082 94 F CA 0.127 58.139 58.000 0.021 0.000 1.216 94 F CB 0.654 39.670 39.000 0.027 0.000 1.108 94 F HN 0.550 nan 8.300 nan 0.000 0.554 95 R N 1.648 122.205 120.500 0.096 0.000 2.716 95 R HA 0.932 5.272 4.340 -0.000 0.000 0.271 95 R C -2.110 174.191 176.300 0.002 0.000 1.028 95 R CA -1.409 54.724 56.100 0.055 0.000 0.883 95 R CB 1.652 31.974 30.300 0.037 0.000 1.250 95 R HN 0.570 nan 8.270 nan 0.000 0.465 96 A N 1.438 124.254 122.820 -0.005 0.000 2.442 96 A HA 0.484 4.804 4.320 -0.000 0.000 0.284 96 A C -0.884 176.675 177.584 -0.042 0.000 1.058 96 A CA -0.891 51.121 52.037 -0.042 0.000 0.738 96 A CB 1.367 20.340 19.000 -0.045 0.000 1.242 96 A HN 0.796 nan 8.150 nan 0.000 0.421 97 K N 0.575 120.940 120.400 -0.058 0.000 3.861 97 K HA 0.800 5.120 4.320 -0.000 0.000 0.225 97 K C -0.872 175.688 176.600 -0.067 0.000 1.097 97 K CA -0.434 55.824 56.287 -0.048 0.000 1.792 97 K CB 0.212 32.687 32.500 -0.040 0.000 2.642 97 K HN 0.622 nan 8.250 nan 0.000 0.702 98 L N -0.311 120.874 121.223 -0.064 0.000 2.765 98 L HA 0.231 4.571 4.340 -0.000 0.000 0.254 98 L C -1.990 174.848 176.870 -0.053 0.000 0.939 98 L CA 0.043 54.842 54.840 -0.069 0.000 0.949 98 L CB 2.164 44.202 42.059 -0.036 0.000 1.521 98 L HN 0.460 nan 8.230 nan 0.000 0.434 99 T N 3.906 118.424 114.554 -0.060 0.000 3.226 99 T HA 0.606 4.956 4.350 -0.000 0.000 0.378 99 T C 0.726 175.411 174.700 -0.024 0.000 1.380 99 T CA 0.216 62.291 62.100 -0.041 0.000 1.396 99 T CB 0.684 69.522 68.868 -0.051 0.000 1.044 99 T HN 1.388 nan 8.240 nan 0.000 0.586 100 G N 3.364 112.158 108.800 -0.010 0.000 3.444 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.222 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.222 100 G C 0.764 175.677 174.900 0.021 0.000 1.358 100 G CA 1.038 46.141 45.100 0.005 0.000 0.880 100 G HN 0.599 nan 8.290 nan 0.000 0.555 101 K N -0.414 120.003 120.400 0.027 0.000 2.726 101 K HA 0.547 4.867 4.320 -0.000 0.000 0.189 101 K C 0.950 177.585 176.600 0.058 0.000 1.691 101 K CA 0.294 56.629 56.287 0.080 0.000 1.250 101 K CB 0.490 33.054 32.500 0.108 0.000 1.705 101 K HN 1.067 nan 8.250 nan 0.000 0.606 102 A N 2.792 125.598 122.820 -0.022 0.000 2.553 102 A HA 0.114 4.434 4.320 -0.000 0.000 0.258 102 A C 0.064 177.454 177.584 -0.325 0.000 1.069 102 A CA -0.006 51.939 52.037 -0.153 0.000 0.767 102 A CB -0.282 18.656 19.000 -0.103 0.000 0.997 102 A HN 0.279 nan 8.150 nan 0.000 0.512 103 L N 2.557 123.327 121.223 -0.755 0.000 2.410 103 L HA 0.261 4.600 4.340 -0.000 0.000 0.273 103 L C 0.414 177.032 176.870 -0.420 0.000 1.144 103 L CA 0.521 54.900 54.840 -0.768 0.000 0.863 103 L CB 0.403 41.577 42.059 -1.474 0.000 1.140 103 L HN 0.730 nan 8.230 nan 0.000 0.463 104 E N 5.759 125.807 120.200 -0.254 0.000 2.055 104 E HA 0.254 4.604 4.350 -0.000 0.000 0.274 104 E C -0.681 175.834 176.600 -0.143 0.000 0.949 104 E CA -0.688 55.609 56.400 -0.172 0.000 0.775 104 E CB 0.600 30.231 29.700 -0.115 0.000 1.097 104 E HN 0.613 nan 8.360 nan 0.000 0.404 105 M N 2.800 122.309 119.600 -0.152 0.000 2.247 105 M HA 0.234 4.714 4.480 -0.000 0.000 0.326 105 M C 0.073 176.297 176.300 -0.126 0.000 1.134 105 M CA 0.012 55.228 55.300 -0.140 0.000 1.136 105 M CB 0.846 33.343 32.600 -0.172 0.000 1.454 105 M HN 0.469 nan 8.290 nan 0.000 0.467 106 N N 3.024 121.644 118.700 -0.134 0.000 3.357 106 N HA 0.198 4.938 4.740 -0.000 0.000 0.206 106 N C -1.832 173.557 175.510 -0.203 0.000 1.458 106 N CA -0.090 52.886 53.050 -0.123 0.000 0.776 106 N CB 0.520 38.963 38.487 -0.073 0.000 1.626 106 N HN 0.754 nan 8.380 nan 0.000 0.644 107 I N -0.091 120.295 120.570 -0.306 0.000 2.926 107 I HA 0.532 4.702 4.170 -0.000 0.000 0.295 107 I C 0.866 176.637 176.117 -0.575 0.000 1.463 107 I CA -0.240 60.609 61.300 -0.751 0.000 0.892 107 I CB 0.682 38.127 38.000 -0.924 0.000 1.874 107 I HN 0.415 nan 8.210 nan 0.000 0.620 108 G N 2.252 110.867 108.800 -0.309 0.000 2.253 108 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 108 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 108 G C -0.158 174.715 174.900 -0.045 0.000 0.998 108 G CA -0.029 44.989 45.100 -0.135 0.000 0.621 108 G HN 0.544 nan 8.290 nan 0.000 0.524 109 Y N 1.808 122.011 120.300 -0.161 0.000 2.377 109 Y HA 0.481 5.031 4.550 -0.000 0.000 0.330 109 Y C 2.030 177.869 175.900 -0.101 0.000 1.108 109 Y CA 0.277 58.318 58.100 -0.099 0.000 1.308 109 Y CB 1.227 39.645 38.460 -0.070 0.000 1.216 109 Y HN 0.088 nan 8.280 nan 0.000 0.518 110 S N 1.299 116.991 115.700 -0.013 0.000 2.409 110 S HA -0.220 4.250 4.470 -0.000 0.000 0.237 110 S C 0.273 174.730 174.600 -0.239 0.000 1.060 110 S CA 1.542 59.661 58.200 -0.134 0.000 1.052 110 S CB -0.412 62.711 63.200 -0.129 0.000 0.871 110 S HN 0.572 nan 8.310 nan 0.000 0.465 111 H N -0.228 118.885 119.070 0.073 0.000 2.717 111 H HA 0.363 4.919 4.556 -0.000 0.000 0.366 111 H C -2.449 172.893 175.328 0.025 0.000 1.132 111 H CA -2.086 53.983 56.048 0.035 0.000 1.180 111 H CB 1.414 31.189 29.762 0.022 0.000 1.678 111 H HN 0.097 nan 8.280 nan 0.000 0.537 112 P HA -0.024 nan 4.420 nan 0.000 0.272 112 P C -0.441 176.821 177.300 -0.063 0.000 1.243 112 P CA -0.221 62.876 63.100 -0.004 0.000 0.803 112 P CB 1.022 32.716 31.700 -0.009 0.000 0.974 113 V N 1.639 121.468 119.914 -0.140 0.000 2.407 113 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 113 V C 0.485 176.493 176.094 -0.145 0.000 1.018 113 V CA -0.532 61.664 62.300 -0.173 0.000 0.842 113 V CB 1.102 32.764 31.823 -0.269 0.000 0.996 113 V HN 0.338 nan 8.190 nan 0.000 0.426 114 I N 5.963 126.461 120.570 -0.119 0.000 2.353 114 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 114 I C -0.426 175.616 176.117 -0.125 0.000 0.992 114 I CA -0.325 60.900 61.300 -0.125 0.000 1.268 114 I CB 1.513 39.456 38.000 -0.095 0.000 1.387 114 I HN 0.447 nan 8.210 nan 0.000 0.478 115 I N 5.179 125.643 120.570 -0.178 0.000 2.603 115 I HA 0.417 4.587 4.170 -0.000 0.000 0.300 115 I C -0.288 175.755 176.117 -0.123 0.000 1.017 115 I CA -0.629 60.586 61.300 -0.143 0.000 1.098 115 I CB 2.107 39.984 38.000 -0.204 0.000 1.279 115 I HN 0.575 nan 8.210 nan 0.000 0.437 116 E N 6.541 126.760 120.200 0.032 0.000 2.191 116 E HA 0.431 4.781 4.350 -0.000 0.000 0.263 116 E C -2.525 174.225 176.600 0.251 0.000 0.881 116 E CA -2.026 54.434 56.400 0.100 0.000 0.757 116 E CB 1.931 31.660 29.700 0.048 0.000 1.147 116 E HN 0.301 nan 8.360 nan 0.000 0.414 117 P HA 0.178 nan 4.420 nan 0.000 0.271 117 P C -2.504 174.855 177.300 0.098 0.000 1.216 117 P CA -1.076 62.182 63.100 0.264 0.000 0.771 117 P CB 0.556 32.415 31.700 0.265 0.000 0.864 118 P HA 0.121 nan 4.420 nan 0.000 0.276 118 P C -0.365 176.938 177.300 0.004 0.000 1.252 118 P CA -0.486 62.623 63.100 0.014 0.000 0.802 118 P CB 0.534 32.231 31.700 -0.005 0.000 1.035 119 A N 1.040 123.863 122.820 0.004 0.000 2.729 119 A HA 0.402 4.722 4.320 -0.000 0.000 0.291 119 A C 1.211 178.791 177.584 -0.007 0.000 1.574 119 A CA 0.681 52.719 52.037 0.002 0.000 1.194 119 A CB -2.031 16.971 19.000 0.002 0.000 1.047 119 A HN 0.853 nan 8.150 nan 0.000 0.578 120 G N 0.351 109.145 108.800 -0.010 0.000 2.363 120 G HA2 0.210 4.170 3.960 -0.000 0.000 0.213 120 G HA3 0.210 4.170 3.960 -0.000 0.000 0.213 120 G C -0.400 174.480 174.900 -0.033 0.000 1.028 120 G CA 0.010 45.100 45.100 -0.017 0.000 0.822 120 G HN 1.284 nan 8.290 nan 0.000 0.536 121 V N 0.302 120.190 119.914 -0.044 0.000 3.120 121 V HA 0.909 5.029 4.120 -0.000 0.000 0.303 121 V C -0.170 175.873 176.094 -0.085 0.000 1.238 121 V CA -0.123 62.122 62.300 -0.092 0.000 1.008 121 V CB 2.263 33.992 31.823 -0.157 0.000 1.064 121 V HN 1.049 nan 8.190 nan 0.000 0.434 122 T N -0.400 114.080 114.554 -0.122 0.000 2.952 122 T HA 0.774 5.124 4.350 -0.000 0.000 0.305 122 T C -0.996 173.640 174.700 -0.108 0.000 1.064 122 T CA -0.435 61.637 62.100 -0.047 0.000 1.008 122 T CB 1.384 70.258 68.868 0.010 0.000 1.078 122 T HN 0.192 nan 8.240 nan 0.000 0.459 123 F N 1.267 121.215 119.950 -0.003 0.000 2.368 123 F HA 0.762 5.289 4.527 -0.000 0.000 0.315 123 F C 0.888 176.685 175.800 -0.006 0.000 1.145 123 F CA -0.350 57.645 58.000 -0.008 0.000 1.095 123 F CB 1.277 40.270 39.000 -0.012 0.000 1.286 123 F HN 1.024 nan 8.300 nan 0.000 0.530 124 A N 0.651 123.605 122.820 0.223 0.000 2.488 124 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 124 A C -1.928 175.715 177.584 0.098 0.000 1.045 124 A CA -0.600 51.507 52.037 0.117 0.000 0.703 124 A CB 1.156 20.195 19.000 0.064 0.000 1.271 124 A HN 0.454 nan 8.150 nan 0.000 0.400 125 V N 4.899 124.852 119.914 0.065 0.000 2.305 125 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 125 V C -1.249 174.863 176.094 0.029 0.000 1.020 125 V CA -0.766 61.559 62.300 0.043 0.000 0.811 125 V CB 0.845 32.682 31.823 0.024 0.000 1.031 125 V HN 0.924 nan 8.190 nan 0.000 0.439 126 P HA -0.026 nan 4.420 nan 0.000 0.199 126 P C 0.236 177.546 177.300 0.017 0.000 1.169 126 P CA 0.761 63.873 63.100 0.019 0.000 0.900 126 P CB 0.418 32.128 31.700 0.017 0.000 0.733 127 E N 0.739 120.949 120.200 0.017 0.000 2.318 127 E HA 0.201 4.551 4.350 -0.000 0.000 0.265 127 E C -1.909 174.703 176.600 0.019 0.000 1.069 127 E CA -2.338 54.071 56.400 0.016 0.000 0.893 127 E CB 0.264 29.974 29.700 0.016 0.000 1.076 127 E HN 0.186 nan 8.360 nan 0.000 0.414 128 P HA -0.095 nan 4.420 nan 0.000 0.251 128 P C 0.405 177.726 177.300 0.036 0.000 1.251 128 P CA 0.906 64.018 63.100 0.021 0.000 0.763 128 P CB -0.231 31.480 31.700 0.018 0.000 1.067 129 T N -4.237 110.340 114.554 0.037 0.000 3.332 129 T HA 0.253 4.603 4.350 -0.000 0.000 0.304 129 T C 0.219 174.943 174.700 0.040 0.000 0.971 129 T CA -0.575 61.556 62.100 0.052 0.000 0.954 129 T CB 0.187 69.084 68.868 0.049 0.000 1.175 129 T HN 0.026 nan 8.240 nan 0.000 0.519 130 R N 0.853 121.372 120.500 0.031 0.000 2.621 130 R HA 0.724 5.064 4.340 -0.000 0.000 0.284 130 R C -1.565 174.750 176.300 0.025 0.000 0.998 130 R CA -0.815 55.299 56.100 0.022 0.000 0.895 130 R CB 1.479 31.789 30.300 0.016 0.000 1.195 130 R HN 0.299 nan 8.270 nan 0.000 0.450 131 I N 1.956 122.538 120.570 0.020 0.000 2.750 131 I HA 0.372 4.542 4.170 -0.000 0.000 0.308 131 I C -0.684 175.450 176.117 0.028 0.000 1.016 131 I CA -0.795 60.530 61.300 0.042 0.000 1.098 131 I CB 2.029 40.060 38.000 0.052 0.000 1.279 131 I HN 0.557 nan 8.210 nan 0.000 0.454 132 D N 3.910 124.349 120.400 0.066 0.000 2.855 132 D HA 0.321 4.961 4.640 -0.000 0.000 0.241 132 D C -1.553 174.758 176.300 0.017 0.000 1.277 132 D CA -0.224 53.793 54.000 0.029 0.000 0.918 132 D CB 2.405 43.224 40.800 0.031 0.000 1.462 132 D HN 0.133 nan 8.370 nan 0.000 0.559 133 V N 3.118 122.994 119.914 -0.064 0.000 2.266 133 V HA 0.288 4.408 4.120 -0.000 0.000 0.271 133 V C 0.499 176.518 176.094 -0.125 0.000 1.032 133 V CA -0.615 61.571 62.300 -0.190 0.000 0.806 133 V CB 0.871 32.544 31.823 -0.251 0.000 1.052 133 V HN 0.504 nan 8.190 nan 0.000 0.449 134 S N 3.137 118.777 115.700 -0.100 0.000 2.616 134 S HA 0.931 5.401 4.470 -0.000 0.000 0.277 134 S C 0.239 174.805 174.600 -0.057 0.000 1.234 134 S CA 0.423 58.598 58.200 -0.041 0.000 1.028 134 S CB 1.569 64.760 63.200 -0.015 0.000 0.988 134 S HN 1.122 nan 8.310 nan 0.000 0.522 135 G N 2.188 110.988 108.800 -0.001 0.000 2.430 135 G HA2 0.441 4.401 3.960 -0.000 0.000 0.300 135 G HA3 0.441 4.401 3.960 -0.000 0.000 0.300 135 G C -0.547 174.383 174.900 0.051 0.000 1.330 135 G CA -0.558 44.538 45.100 -0.006 0.000 0.813 135 G HN 0.557 nan 8.290 nan 0.000 0.487 136 I N 0.201 120.787 120.570 0.027 0.000 3.691 136 I HA 0.224 4.393 4.170 -0.000 0.000 0.226 136 I C 1.148 177.281 176.117 0.026 0.000 1.020 136 I CA 0.407 61.739 61.300 0.055 0.000 1.479 136 I CB -0.432 37.584 38.000 0.026 0.000 1.350 136 I HN 0.552 nan 8.210 nan 0.000 0.438 137 D N 1.482 121.859 120.400 -0.039 0.000 2.648 137 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 137 D C 1.232 177.373 176.300 -0.265 0.000 1.119 137 D CA 0.644 54.574 54.000 -0.116 0.000 0.850 137 D CB 0.577 41.324 40.800 -0.088 0.000 1.169 137 D HN 0.268 nan 8.370 nan 0.000 0.489 138 K N 2.584 122.682 120.400 -0.502 0.000 2.057 138 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 138 K C 1.680 178.051 176.600 -0.381 0.000 1.049 138 K CA 1.207 56.988 56.287 -0.843 0.000 0.931 138 K CB 0.081 31.965 32.500 -1.026 0.000 0.714 138 K HN 0.601 nan 8.250 nan 0.000 0.440 139 Q N 0.779 120.437 119.800 -0.236 0.000 1.921 139 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 139 Q C 2.281 178.216 176.000 -0.108 0.000 0.994 139 Q CA 1.959 57.681 55.803 -0.134 0.000 0.857 139 Q CB -0.449 28.233 28.738 -0.094 0.000 0.925 139 Q HN 0.272 nan 8.270 nan 0.000 0.421 140 L N 0.422 121.586 121.223 -0.099 0.000 2.026 140 L HA -0.345 3.995 4.340 -0.000 0.000 0.231 140 L C 2.518 179.338 176.870 -0.083 0.000 1.095 140 L CA 1.648 56.440 54.840 -0.079 0.000 0.810 140 L CB -1.088 40.925 42.059 -0.077 0.000 0.909 140 L HN 0.191 nan 8.230 nan 0.000 0.444 141 V N 0.041 119.894 119.914 -0.101 0.000 2.313 141 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 141 V C 2.481 178.544 176.094 -0.051 0.000 1.070 141 V CA 2.285 64.533 62.300 -0.086 0.000 1.057 141 V CB -1.516 30.275 31.823 -0.053 0.000 0.653 141 V HN 0.679 nan 8.190 nan 0.000 0.450 142 G N -1.396 107.382 108.800 -0.037 0.000 2.395 142 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 142 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 142 G C 1.449 176.359 174.900 0.016 0.000 1.177 142 G CA 0.637 45.748 45.100 0.019 0.000 0.794 142 G HN 0.556 nan 8.290 nan 0.000 0.532 143 Q N -0.034 119.757 119.800 -0.014 0.000 2.152 143 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 143 Q C 2.757 178.756 176.000 -0.002 0.000 0.985 143 Q CA 1.571 57.370 55.803 -0.008 0.000 0.863 143 Q CB -0.258 28.466 28.738 -0.023 0.000 0.904 143 Q HN 0.438 nan 8.270 nan 0.000 0.422 144 V N 0.630 120.529 119.914 -0.025 0.000 2.300 144 V HA -0.146 3.974 4.120 -0.000 0.000 0.241 144 V C 2.326 178.413 176.094 -0.012 0.000 1.034 144 V CA 1.433 63.714 62.300 -0.031 0.000 1.021 144 V CB -1.151 30.611 31.823 -0.102 0.000 0.662 144 V HN 0.355 nan 8.190 nan 0.000 0.458 145 A N 0.619 123.417 122.820 -0.036 0.000 1.927 145 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 145 A C 2.441 180.049 177.584 0.041 0.000 1.185 145 A CA 2.792 54.818 52.037 -0.019 0.000 0.639 145 A CB -1.051 17.929 19.000 -0.033 0.000 0.820 145 A HN 0.647 nan 8.150 nan 0.000 0.451 146 A N 0.304 123.170 122.820 0.076 0.000 1.892 146 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 146 A C 1.900 179.533 177.584 0.081 0.000 1.188 146 A CA 1.985 54.085 52.037 0.105 0.000 0.631 146 A CB -0.828 18.227 19.000 0.092 0.000 0.822 146 A HN 0.623 nan 8.150 nan 0.000 0.447 147 N N 0.131 118.870 118.700 0.064 0.000 2.132 147 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 147 N C 1.705 177.252 175.510 0.062 0.000 1.015 147 N CA 1.767 54.853 53.050 0.060 0.000 0.864 147 N CB -0.667 37.856 38.487 0.061 0.000 1.006 147 N HN 0.335 nan 8.380 nan 0.000 0.430 148 V N 1.135 121.096 119.914 0.079 0.000 2.307 148 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 148 V C 2.256 178.385 176.094 0.059 0.000 1.045 148 V CA 1.200 63.543 62.300 0.072 0.000 1.024 148 V CB -0.455 31.434 31.823 0.111 0.000 0.651 148 V HN 0.275 nan 8.190 nan 0.000 0.449 149 R N -0.090 120.451 120.500 0.069 0.000 2.395 149 R HA -0.110 4.230 4.340 -0.000 0.000 0.203 149 R C 1.805 178.164 176.300 0.098 0.000 1.076 149 R CA 0.846 57.002 56.100 0.094 0.000 1.059 149 R CB 0.000 30.387 30.300 0.145 0.000 0.860 149 R HN 0.538 nan 8.270 nan 0.000 0.476 150 K N -1.433 119.012 120.400 0.075 0.000 2.286 150 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 150 K C 1.754 178.388 176.600 0.056 0.000 1.078 150 K CA 0.412 56.740 56.287 0.069 0.000 0.957 150 K CB 0.177 32.711 32.500 0.056 0.000 1.018 150 K HN -0.092 nan 8.250 nan 0.000 0.484 151 V N 1.550 121.475 119.914 0.018 0.000 2.353 151 V HA -0.262 3.858 4.120 -0.000 0.000 0.260 151 V C 0.844 176.932 176.094 -0.011 0.000 1.091 151 V CA 1.811 64.079 62.300 -0.052 0.000 1.088 151 V CB -0.534 31.224 31.823 -0.109 0.000 0.672 151 V HN 0.307 nan 8.190 nan 0.000 0.455 152 R N -0.143 120.404 120.500 0.077 0.000 2.912 152 R HA 0.302 4.642 4.340 -0.000 0.000 0.278 152 R C -0.701 175.707 176.300 0.181 0.000 1.533 152 R CA -0.282 55.924 56.100 0.176 0.000 1.061 152 R CB 0.681 31.125 30.300 0.239 0.000 1.313 152 R HN 0.274 nan 8.270 nan 0.000 0.443 153 K N 4.039 124.533 120.400 0.157 0.000 2.295 153 K HA 0.282 4.602 4.320 -0.000 0.000 0.270 153 K C -2.238 174.452 176.600 0.150 0.000 1.011 153 K CA -1.664 54.707 56.287 0.139 0.000 0.953 153 K CB 0.560 33.129 32.500 0.115 0.000 0.956 153 K HN 0.331 nan 8.250 nan 0.000 0.477 154 P HA -0.073 nan 4.420 nan 0.000 0.267 154 P C -0.984 176.386 177.300 0.116 0.000 1.205 154 P CA 0.048 63.217 63.100 0.114 0.000 0.765 154 P CB 0.362 32.113 31.700 0.085 0.000 0.828 155 D N 2.248 122.731 120.400 0.137 0.000 2.382 155 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 155 D C 0.168 176.560 176.300 0.153 0.000 1.120 155 D CA -0.574 53.525 54.000 0.165 0.000 0.890 155 D CB 0.958 41.876 40.800 0.197 0.000 1.201 155 D HN 0.249 nan 8.370 nan 0.000 0.433 156 A N 2.495 125.415 122.820 0.166 0.000 2.478 156 A HA 0.071 4.391 4.320 -0.000 0.000 0.239 156 A C -0.379 177.096 177.584 -0.182 0.000 1.480 156 A CA -0.026 52.012 52.037 0.001 0.000 1.308 156 A CB -1.018 17.942 19.000 -0.066 0.000 0.899 156 A HN 0.624 nan 8.150 nan 0.000 0.600 157 Y N -3.210 117.018 120.300 -0.119 0.000 2.673 157 Y HA 0.173 4.723 4.550 -0.000 0.000 0.289 157 Y C 1.222 176.728 175.900 -0.657 0.000 0.975 157 Y CA -0.198 57.705 58.100 -0.328 0.000 1.163 157 Y CB 0.711 38.988 38.460 -0.304 0.000 1.425 157 Y HN 0.582 nan 8.280 nan 0.000 0.588 158 H N -1.610 117.540 119.070 0.134 0.000 3.780 158 H HA 0.264 4.820 4.556 -0.000 0.000 0.266 158 H C 1.302 176.635 175.328 0.009 0.000 1.144 158 H CA 0.321 56.402 56.048 0.055 0.000 1.176 158 H CB 0.890 30.677 29.762 0.042 0.000 1.690 158 H HN 0.172 nan 8.280 nan 0.000 0.835 159 G N 3.119 111.975 108.800 0.095 0.000 2.371 159 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.299 159 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.299 159 G C 0.250 175.157 174.900 0.011 0.000 1.014 159 G CA 0.852 45.982 45.100 0.051 0.000 1.097 159 G HN 0.317 nan 8.290 nan 0.000 0.512 160 K N -0.247 120.159 120.400 0.010 0.000 2.627 160 K HA 0.703 5.023 4.320 -0.000 0.000 0.269 160 K C 1.458 178.051 176.600 -0.012 0.000 1.029 160 K CA -0.085 56.112 56.287 -0.149 0.000 1.026 160 K CB 0.138 32.547 32.500 -0.151 0.000 1.350 160 K HN 1.435 nan 8.250 nan 0.000 0.506 161 G N -0.492 108.359 108.800 0.086 0.000 2.645 161 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 161 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 161 G C -0.534 174.485 174.900 0.199 0.000 1.331 161 G CA -0.447 44.870 45.100 0.363 0.000 0.890 161 G HN 0.362 nan 8.290 nan 0.000 0.572 162 V N 1.606 121.625 119.914 0.176 0.000 2.686 162 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 162 V C 0.812 176.963 176.094 0.095 0.000 1.057 162 V CA 0.866 63.231 62.300 0.109 0.000 1.012 162 V CB 1.177 33.049 31.823 0.081 0.000 1.006 162 V HN 1.293 nan 8.190 nan 0.000 0.477 163 R N 1.768 122.306 120.500 0.063 0.000 2.762 163 R HA 0.517 4.857 4.340 -0.000 0.000 0.271 163 R C -1.642 174.702 176.300 0.073 0.000 1.038 163 R CA -0.883 55.293 56.100 0.126 0.000 0.906 163 R CB 0.887 31.258 30.300 0.118 0.000 1.259 163 R HN 0.264 nan 8.270 nan 0.000 0.457 164 F N 2.162 122.130 119.950 0.030 0.000 2.509 164 F HA 0.218 4.745 4.527 -0.000 0.000 0.344 164 F C 1.072 176.885 175.800 0.022 0.000 1.197 164 F CA -0.176 57.840 58.000 0.027 0.000 1.294 164 F CB 0.139 39.154 39.000 0.024 0.000 1.643 164 F HN 0.576 nan 8.300 nan 0.000 0.596 165 V N 0.862 120.837 119.914 0.103 0.000 0.680 165 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 165 V C 2.059 178.203 176.094 0.084 0.000 0.956 165 V CA 2.003 64.347 62.300 0.073 0.000 3.134 165 V CB -1.671 30.190 31.823 0.063 0.000 0.291 165 V HN 0.665 nan 8.190 nan 0.000 0.251 166 G N 1.452 110.306 108.800 0.090 0.000 3.337 166 G HA2 0.195 4.155 3.960 -0.000 0.000 0.226 166 G HA3 0.195 4.155 3.960 -0.000 0.000 0.226 166 G C 0.136 175.080 174.900 0.074 0.000 1.295 166 G CA 0.596 45.736 45.100 0.067 0.000 1.427 166 G HN 0.824 nan 8.290 nan 0.000 0.535 167 E N 0.450 120.709 120.200 0.097 0.000 2.383 167 E HA 0.054 4.404 4.350 -0.000 0.000 0.257 167 E C 0.541 177.170 176.600 0.050 0.000 1.079 167 E CA -0.014 56.444 56.400 0.097 0.000 0.934 167 E CB 0.250 30.026 29.700 0.128 0.000 0.978 167 E HN 0.431 nan 8.360 nan 0.000 0.462 168 Q N 5.782 125.599 119.800 0.029 0.000 2.423 168 Q HA 0.233 4.573 4.340 -0.000 0.000 0.235 168 Q C -0.940 175.063 176.000 0.006 0.000 1.100 168 Q CA -0.308 55.502 55.803 0.011 0.000 0.908 168 Q CB 0.243 28.980 28.738 -0.000 0.000 1.312 168 Q HN 0.472 nan 8.270 nan 0.000 0.497 169 I N 3.277 123.850 120.570 0.006 0.000 2.468 169 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 169 I C -0.227 175.879 176.117 -0.017 0.000 1.038 169 I CA -0.661 60.638 61.300 -0.001 0.000 1.083 169 I CB 1.015 39.023 38.000 0.014 0.000 1.223 169 I HN 0.556 nan 8.210 nan 0.000 0.443 170 A N 6.860 129.659 122.820 -0.034 0.000 2.354 170 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 170 A C -0.392 177.140 177.584 -0.087 0.000 1.109 170 A CA -0.354 51.652 52.037 -0.052 0.000 0.800 170 A CB 0.454 19.422 19.000 -0.054 0.000 1.045 170 A HN 0.548 nan 8.150 nan 0.000 0.489 171 L N 2.194 123.356 121.223 -0.103 0.000 2.265 171 L HA 0.291 4.631 4.340 -0.000 0.000 0.288 171 L C 1.701 178.427 176.870 -0.239 0.000 1.058 171 L CA 0.133 54.869 54.840 -0.173 0.000 0.809 171 L CB 0.904 42.874 42.059 -0.149 0.000 1.179 171 L HN 0.956 nan 8.230 nan 0.000 0.429 172 K N 4.144 124.301 120.400 -0.404 0.000 2.211 172 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 172 K C 0.401 176.797 176.600 -0.340 0.000 1.047 172 K CA 0.942 56.963 56.287 -0.443 0.000 0.935 172 K CB 0.025 32.082 32.500 -0.738 0.000 0.728 172 K HN 0.833 nan 8.250 nan 0.000 0.452 173 A N -0.934 121.698 122.820 -0.313 0.000 2.202 173 A HA -0.076 4.244 4.320 -0.000 0.000 0.597 173 A C 0.424 178.019 177.584 0.019 0.000 0.318 173 A CA 0.516 52.496 52.037 -0.095 0.000 0.265 173 A CB -1.482 17.478 19.000 -0.066 0.000 3.467 173 A HN 0.584 nan 8.150 nan 0.000 0.477 174 G N 2.807 111.715 108.800 0.180 0.000 2.968 174 G HA2 0.496 4.456 3.960 -0.000 0.000 0.206 174 G HA3 0.496 4.456 3.960 -0.000 0.000 0.206 174 G C 0.456 175.419 174.900 0.105 0.000 2.051 174 G CA 0.261 45.489 45.100 0.214 0.000 0.773 174 G HN 0.809 nan 8.290 nan 0.000 0.741 175 K N 0.000 120.452 120.400 0.087 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.320 56.287 0.055 0.000 0.838 175 K CB 0.000 32.524 32.500 0.040 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543