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 1khy_1_D DATA FIRST_RESID 4 DATA SEQUENCE DRLTNKFQLA LADAQSLALG HDNQFIEPLH LXSALLNQEG GSVSPLLTSA DATA SEQUENCE GINAGQLRTD INQALNRLPQ VEGTGGDVQP SQDLVRVLNL CDKLAQKRGD DATA SEQUENCE NFISSELFVL AALESRGTLA DILKAAGATT ANITQAIEQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.216 176.300 -0.139 0.000 2.045 4 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 4 D CB 0.000 40.577 40.800 -0.372 0.000 0.688 5 R N -0.101 120.305 120.500 -0.156 0.000 2.795 5 R HA 0.652 4.992 4.340 -0.001 0.000 0.268 5 R C -0.815 175.568 176.300 0.139 0.000 1.041 5 R CA -0.780 55.324 56.100 0.007 0.000 0.927 5 R CB 1.658 32.018 30.300 0.101 0.000 1.235 5 R HN 0.144 nan 8.270 nan 0.000 0.463 6 L N 0.853 122.141 121.223 0.107 0.000 2.379 6 L HA 0.380 4.720 4.340 -0.001 0.000 0.269 6 L C 0.851 177.856 176.870 0.224 0.000 1.084 6 L CA -0.714 54.194 54.840 0.114 0.000 0.802 6 L CB 1.282 43.231 42.059 -0.182 0.000 1.175 6 L HN 0.758 nan 8.230 nan 0.000 0.448 7 T N -2.400 112.305 114.554 0.253 0.000 2.856 7 T HA 0.043 4.392 4.350 -0.001 0.000 0.306 7 T C 1.042 175.798 174.700 0.093 0.000 1.062 7 T CA -0.631 61.539 62.100 0.117 0.000 1.083 7 T CB 0.555 69.489 68.868 0.110 0.000 0.984 7 T HN 0.510 nan 8.240 nan 0.000 0.542 8 N N 0.843 119.550 118.700 0.011 0.000 2.205 8 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 8 N C 1.711 177.251 175.510 0.051 0.000 1.015 8 N CA 1.098 54.159 53.050 0.018 0.000 0.862 8 N CB -0.271 38.205 38.487 -0.018 0.000 0.986 8 N HN 0.686 nan 8.380 nan 0.000 0.429 9 K N 0.281 120.715 120.400 0.057 0.000 2.057 9 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 9 K C 1.984 178.662 176.600 0.129 0.000 1.049 9 K CA 0.907 57.230 56.287 0.060 0.000 0.931 9 K CB -0.181 32.337 32.500 0.030 0.000 0.714 9 K HN 0.131 nan 8.250 nan 0.000 0.440 10 F N 1.309 121.252 119.950 -0.013 0.000 2.206 10 F HA -0.199 4.328 4.527 0.001 0.000 0.298 10 F C 2.289 178.070 175.800 -0.031 0.000 1.090 10 F CA 0.739 58.725 58.000 -0.022 0.000 1.323 10 F CB 0.215 39.218 39.000 0.005 0.000 1.028 10 F HN 0.160 nan 8.300 nan 0.000 0.492 11 Q N 0.489 120.389 119.800 0.168 0.000 2.084 11 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 11 Q C 2.207 178.234 176.000 0.044 0.000 0.978 11 Q CA 1.654 57.479 55.803 0.037 0.000 0.844 11 Q CB -0.176 28.573 28.738 0.018 0.000 0.898 11 Q HN 0.501 nan 8.270 nan 0.000 0.426 12 L N -0.130 121.128 121.223 0.059 0.000 2.217 12 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 12 L C 2.429 179.325 176.870 0.042 0.000 1.107 12 L CA 0.591 55.453 54.840 0.036 0.000 0.783 12 L CB -0.510 41.565 42.059 0.027 0.000 0.919 12 L HN 0.202 nan 8.230 nan 0.000 0.442 13 A N 0.236 123.103 122.820 0.079 0.000 1.873 13 A HA -0.167 4.153 4.320 -0.001 0.000 0.215 13 A C 2.258 179.874 177.584 0.053 0.000 1.186 13 A CA 1.253 53.329 52.037 0.064 0.000 0.616 13 A CB -0.642 18.407 19.000 0.081 0.000 0.823 13 A HN 0.323 nan 8.150 nan 0.000 0.442 14 L N -0.793 120.470 121.223 0.067 0.000 2.083 14 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 14 L C 3.066 179.934 176.870 -0.004 0.000 1.083 14 L CA 1.052 55.897 54.840 0.010 0.000 0.752 14 L CB -0.414 41.615 42.059 -0.049 0.000 0.899 14 L HN 0.482 nan 8.230 nan 0.000 0.433 15 A N -0.623 122.196 122.820 -0.001 0.000 1.902 15 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 15 A C 2.120 179.699 177.584 -0.008 0.000 1.181 15 A CA 1.947 53.978 52.037 -0.009 0.000 0.623 15 A CB -0.595 18.401 19.000 -0.006 0.000 0.818 15 A HN 0.500 nan 8.150 nan 0.000 0.443 16 D N 0.093 120.495 120.400 0.004 0.000 2.144 16 D HA -0.063 4.577 4.640 -0.001 0.000 0.200 16 D C 2.102 178.411 176.300 0.015 0.000 0.978 16 D CA 1.280 55.284 54.000 0.007 0.000 0.833 16 D CB -0.106 40.702 40.800 0.014 0.000 0.961 16 D HN 0.312 nan 8.370 nan 0.000 0.470 17 A N 1.029 123.864 122.820 0.024 0.000 1.908 17 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 17 A C 2.259 179.831 177.584 -0.020 0.000 1.181 17 A CA 1.977 54.044 52.037 0.049 0.000 0.627 17 A CB -0.873 18.158 19.000 0.053 0.000 0.818 17 A HN 0.433 nan 8.150 nan 0.000 0.445 18 Q N 0.310 120.084 119.800 -0.043 0.000 2.050 18 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 18 Q C 2.234 178.185 176.000 -0.082 0.000 0.980 18 Q CA 2.439 58.193 55.803 -0.081 0.000 0.840 18 Q CB -0.249 28.456 28.738 -0.056 0.000 0.898 18 Q HN 0.770 nan 8.270 nan 0.000 0.424 19 S N 0.116 115.787 115.700 -0.049 0.000 2.402 19 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 19 S C 1.977 176.548 174.600 -0.050 0.000 1.021 19 S CA 0.880 59.052 58.200 -0.047 0.000 0.974 19 S CB -0.484 62.696 63.200 -0.033 0.000 0.800 19 S HN 0.446 nan 8.310 nan 0.000 0.484 20 L N 1.114 122.327 121.223 -0.018 0.000 2.056 20 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 20 L C 3.235 180.141 176.870 0.061 0.000 1.078 20 L CA 1.231 56.093 54.840 0.037 0.000 0.749 20 L CB -0.906 41.257 42.059 0.173 0.000 0.901 20 L HN 0.486 nan 8.230 nan 0.000 0.433 21 A N 0.054 122.815 122.820 -0.099 0.000 1.873 21 A HA -0.221 4.099 4.320 -0.001 0.000 0.215 21 A C 2.190 179.744 177.584 -0.051 0.000 1.186 21 A CA 1.518 53.423 52.037 -0.218 0.000 0.616 21 A CB -0.715 17.909 19.000 -0.627 0.000 0.823 21 A HN 0.316 nan 8.150 nan 0.000 0.442 22 L N 0.304 121.476 121.223 -0.084 0.000 2.079 22 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 22 L C 2.257 179.099 176.870 -0.047 0.000 1.081 22 L CA 2.246 57.049 54.840 -0.062 0.000 0.752 22 L CB -0.880 41.139 42.059 -0.067 0.000 0.896 22 L HN 0.295 nan 8.230 nan 0.000 0.433 23 G N -2.496 106.255 108.800 -0.081 0.000 2.598 23 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.215 23 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.215 23 G C 1.128 175.927 174.900 -0.168 0.000 1.131 23 G CA 0.504 45.518 45.100 -0.143 0.000 0.785 23 G HN 0.563 nan 8.290 nan 0.000 0.539 24 H N -0.205 118.886 119.070 0.034 0.000 2.672 24 H HA 0.136 4.692 4.556 -0.001 0.000 0.277 24 H C 0.446 175.794 175.328 0.034 0.000 1.074 24 H CA -0.071 56.006 56.048 0.048 0.000 1.173 24 H CB 0.739 30.557 29.762 0.094 0.000 1.558 24 H HN 0.150 nan 8.280 nan 0.000 0.539 25 D N 0.992 121.455 120.400 0.106 0.000 2.911 25 D HA -0.173 4.466 4.640 -0.001 0.000 0.227 25 D C -0.224 176.111 176.300 0.058 0.000 1.164 25 D CA 0.481 54.513 54.000 0.053 0.000 0.782 25 D CB -1.276 39.550 40.800 0.044 0.000 1.094 25 D HN 0.377 nan 8.370 nan 0.000 0.425 26 N N 0.422 119.178 118.700 0.094 0.000 2.530 26 N HA 0.098 4.838 4.740 -0.001 0.000 0.273 26 N C 1.456 176.960 175.510 -0.010 0.000 1.173 26 N CA 0.102 53.211 53.050 0.098 0.000 0.967 26 N CB 0.669 39.277 38.487 0.201 0.000 1.109 26 N HN 0.304 nan 8.380 nan 0.000 0.453 27 Q N 0.534 120.308 119.800 -0.044 0.000 2.424 27 Q HA 0.178 4.517 4.340 -0.001 0.000 0.204 27 Q C -0.489 175.148 176.000 -0.604 0.000 0.933 27 Q CA 0.750 56.371 55.803 -0.305 0.000 0.929 27 Q CB 0.345 28.872 28.738 -0.352 0.000 1.037 27 Q HN 0.479 nan 8.270 nan 0.000 0.511 28 F N -0.341 119.617 119.950 0.012 0.000 2.588 28 F HA 0.439 4.966 4.527 -0.001 0.000 0.314 28 F C -0.363 175.419 175.800 -0.030 0.000 1.069 28 F CA -1.176 56.827 58.000 0.005 0.000 0.931 28 F CB 1.514 40.538 39.000 0.039 0.000 1.260 28 F HN -0.224 nan 8.300 nan 0.000 0.465 29 I N 2.959 123.618 120.570 0.148 0.000 2.325 29 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 29 I C -0.202 176.066 176.117 0.252 0.000 1.019 29 I CA -0.350 60.962 61.300 0.021 0.000 1.302 29 I CB 0.565 38.561 38.000 -0.007 0.000 1.401 29 I HN 0.490 nan 8.210 nan 0.000 0.485 30 E N 7.425 127.941 120.200 0.527 0.000 2.232 30 E HA 0.295 4.645 4.350 -0.001 0.000 0.264 30 E C -1.923 174.860 176.600 0.306 0.000 0.973 30 E CA -1.865 54.752 56.400 0.361 0.000 0.849 30 E CB 0.952 30.824 29.700 0.288 0.000 1.198 30 E HN 0.245 nan 8.360 nan 0.000 0.407 31 P HA -0.110 nan 4.420 nan 0.000 0.218 31 P C 1.404 178.893 177.300 0.316 0.000 1.146 31 P CA 1.050 64.365 63.100 0.358 0.000 0.813 31 P CB 0.212 32.078 31.700 0.278 0.000 0.778 32 L N -1.604 119.711 121.223 0.153 0.000 2.042 32 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 32 L C 2.666 179.548 176.870 0.020 0.000 1.076 32 L CA 1.520 56.382 54.840 0.038 0.000 0.749 32 L CB -0.972 41.023 42.059 -0.105 0.000 0.893 32 L HN 0.202 nan 8.230 nan 0.000 0.432 33 H N -0.700 118.436 119.070 0.110 0.000 2.321 33 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 33 H C 1.166 176.526 175.328 0.053 0.000 1.087 33 H CA 0.722 56.822 56.048 0.087 0.000 1.319 33 H CB -0.248 29.565 29.762 0.085 0.000 1.379 33 H HN 0.104 nan 8.280 nan 0.000 0.501 37 A N 2.143 124.990 122.820 0.043 0.000 1.902 37 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 37 A C 1.922 179.506 177.584 -0.000 0.000 1.181 37 A CA 1.706 53.757 52.037 0.023 0.000 0.623 37 A CB -0.910 18.103 19.000 0.021 0.000 0.818 37 A HN 0.566 nan 8.150 nan 0.000 0.443 38 L N -0.850 120.359 121.223 -0.023 0.000 2.141 38 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 38 L C 2.374 179.239 176.870 -0.010 0.000 1.094 38 L CA 0.685 55.499 54.840 -0.042 0.000 0.763 38 L CB -0.366 41.642 42.059 -0.086 0.000 0.908 38 L HN 0.352 nan 8.230 nan 0.000 0.437 39 L N 0.059 121.292 121.223 0.016 0.000 2.291 39 L HA -0.133 4.207 4.340 -0.001 0.000 0.214 39 L C 1.372 178.249 176.870 0.011 0.000 1.120 39 L CA 1.165 56.016 54.840 0.018 0.000 0.799 39 L CB -0.296 41.781 42.059 0.030 0.000 0.925 39 L HN 0.554 nan 8.230 nan 0.000 0.446 40 N N -1.548 117.158 118.700 0.011 0.000 2.291 40 N HA 0.026 4.766 4.740 -0.001 0.000 0.244 40 N C 0.353 175.866 175.510 0.005 0.000 1.216 40 N CA -0.268 52.787 53.050 0.009 0.000 0.879 40 N CB 0.577 39.073 38.487 0.015 0.000 1.167 40 N HN 0.275 nan 8.380 nan 0.000 0.515 41 Q N 1.943 121.743 119.800 -0.000 0.000 2.327 41 Q HA 0.035 4.375 4.340 -0.001 0.000 0.254 41 Q C -0.467 175.531 176.000 -0.004 0.000 0.952 41 Q CA -0.381 55.421 55.803 -0.002 0.000 0.884 41 Q CB 1.044 29.776 28.738 -0.008 0.000 1.224 41 Q HN 0.136 nan 8.270 nan 0.000 0.422 42 E N 2.257 122.456 120.200 -0.002 0.000 2.493 42 E HA 0.095 4.444 4.350 -0.001 0.000 0.255 42 E C 0.546 177.143 176.600 -0.006 0.000 0.999 42 E CA 1.512 57.910 56.400 -0.003 0.000 0.934 42 E CB -0.124 29.575 29.700 -0.003 0.000 0.940 42 E HN 0.803 nan 8.360 nan 0.000 0.473 43 G N 3.099 111.895 108.800 -0.006 0.000 2.166 43 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 43 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 43 G C 0.604 175.497 174.900 -0.011 0.000 0.986 43 G CA 0.158 45.253 45.100 -0.008 0.000 0.683 43 G HN 0.920 nan 8.290 nan 0.000 0.527 44 G N -0.223 108.569 108.800 -0.013 0.000 2.554 44 G HA2 0.499 4.459 3.960 -0.001 0.000 0.238 44 G HA3 0.499 4.459 3.960 -0.001 0.000 0.238 44 G C 1.138 176.026 174.900 -0.022 0.000 1.259 44 G CA 0.895 45.982 45.100 -0.022 0.000 0.843 44 G HN 1.385 nan 8.290 nan 0.000 0.582 45 S N 0.301 115.983 115.700 -0.031 0.000 2.517 45 S HA -0.005 4.465 4.470 -0.001 0.000 0.214 45 S C 2.058 176.644 174.600 -0.023 0.000 0.991 45 S CA 0.644 58.829 58.200 -0.025 0.000 0.906 45 S CB 0.326 63.510 63.200 -0.027 0.000 0.789 45 S HN 0.273 nan 8.310 nan 0.000 0.513 46 V N 2.433 122.330 119.914 -0.028 0.000 2.295 46 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 46 V C 2.821 178.914 176.094 -0.002 0.000 1.049 46 V CA 2.244 64.536 62.300 -0.013 0.000 1.024 46 V CB -1.167 30.654 31.823 -0.004 0.000 0.648 46 V HN 0.550 nan 8.190 nan 0.000 0.447 47 S N 0.145 115.843 115.700 -0.002 0.000 2.348 47 S HA -0.117 4.352 4.470 -0.001 0.000 0.221 47 S C 0.059 174.658 174.600 -0.001 0.000 1.033 47 S CA 1.950 60.151 58.200 0.001 0.000 1.010 47 S CB -1.447 61.754 63.200 0.001 0.000 0.891 47 S HN 0.484 nan 8.310 nan 0.000 0.442 48 P HA -0.077 nan 4.420 nan 0.000 0.216 48 P C 1.619 178.916 177.300 -0.004 0.000 1.150 48 P CA 0.658 63.756 63.100 -0.004 0.000 0.837 48 P CB -0.045 31.652 31.700 -0.005 0.000 0.786 49 L N -1.111 120.109 121.223 -0.005 0.000 2.017 49 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 49 L C 2.159 179.026 176.870 -0.005 0.000 1.073 49 L CA 1.785 56.621 54.840 -0.005 0.000 0.745 49 L CB -1.276 40.779 42.059 -0.007 0.000 0.894 49 L HN -0.132 nan 8.230 nan 0.000 0.432 50 L N -0.747 120.474 121.223 -0.004 0.000 2.046 50 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 50 L C 2.585 179.452 176.870 -0.004 0.000 1.077 50 L CA 1.841 56.678 54.840 -0.004 0.000 0.747 50 L CB -1.198 40.860 42.059 -0.001 0.000 0.896 50 L HN 0.516 nan 8.230 nan 0.000 0.432 51 T N -3.314 111.239 114.554 -0.002 0.000 2.788 51 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 51 T C 2.023 176.722 174.700 -0.003 0.000 1.044 51 T CA 1.253 63.352 62.100 -0.002 0.000 1.139 51 T CB -0.626 68.241 68.868 -0.001 0.000 0.867 51 T HN 0.443 nan 8.240 nan 0.000 0.454 52 S N 2.081 117.780 115.700 -0.003 0.000 2.442 52 S HA 0.184 4.654 4.470 -0.001 0.000 0.236 52 S C 2.174 176.772 174.600 -0.004 0.000 1.007 52 S CA 0.591 58.789 58.200 -0.003 0.000 0.965 52 S CB -0.691 62.507 63.200 -0.003 0.000 0.773 52 S HN 0.755 nan 8.310 nan 0.000 0.504 53 A N 0.536 123.354 122.820 -0.005 0.000 2.275 53 A HA 0.596 4.916 4.320 -0.001 0.000 0.212 53 A C 1.545 179.126 177.584 -0.006 0.000 1.201 53 A CA 0.345 52.379 52.037 -0.006 0.000 0.843 53 A CB -0.925 18.070 19.000 -0.008 0.000 0.873 53 A HN 1.571 nan 8.150 nan 0.000 0.492 54 G N -0.514 108.283 108.800 -0.005 0.000 2.171 54 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.238 54 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.238 54 G C -0.165 174.732 174.900 -0.005 0.000 1.039 54 G CA 0.245 45.343 45.100 -0.004 0.000 0.759 54 G HN 0.469 nan 8.290 nan 0.000 0.501 55 I N -0.022 120.545 120.570 -0.005 0.000 2.433 55 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 55 I C 0.119 176.235 176.117 -0.003 0.000 1.001 55 I CA -1.167 60.130 61.300 -0.005 0.000 1.119 55 I CB 1.821 39.817 38.000 -0.006 0.000 1.289 55 I HN 0.083 nan 8.210 nan 0.000 0.438 56 N N 4.454 123.153 118.700 -0.002 0.000 2.399 56 N HA 0.226 4.966 4.740 -0.001 0.000 0.259 56 N C 0.784 176.294 175.510 0.001 0.000 1.160 56 N CA 0.123 53.172 53.050 -0.000 0.000 0.946 56 N CB 1.398 39.885 38.487 -0.000 0.000 1.156 56 N HN 0.744 nan 8.380 nan 0.000 0.489 57 A N 3.247 126.069 122.820 0.003 0.000 1.972 57 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 57 A C 1.994 179.582 177.584 0.007 0.000 1.169 57 A CA 1.621 53.661 52.037 0.006 0.000 0.635 57 A CB -0.993 18.010 19.000 0.006 0.000 0.810 57 A HN 0.697 nan 8.150 nan 0.000 0.446 58 G N -0.727 108.076 108.800 0.005 0.000 2.421 58 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 58 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 58 G C 1.623 176.526 174.900 0.006 0.000 1.171 58 G CA 1.335 46.438 45.100 0.006 0.000 0.775 58 G HN 0.568 nan 8.290 nan 0.000 0.543 59 Q N -0.204 119.598 119.800 0.004 0.000 2.119 59 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 59 Q C 2.316 178.318 176.000 0.003 0.000 0.972 59 Q CA 0.996 56.800 55.803 0.003 0.000 0.847 59 Q CB -0.499 28.240 28.738 0.001 0.000 0.903 59 Q HN 0.357 nan 8.270 nan 0.000 0.433 60 L N 0.446 121.671 121.223 0.005 0.000 2.012 60 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 60 L C 2.111 178.988 176.870 0.010 0.000 1.073 60 L CA 1.893 56.737 54.840 0.006 0.000 0.748 60 L CB -0.540 41.524 42.059 0.009 0.000 0.891 60 L HN 0.167 nan 8.230 nan 0.000 0.431 61 R N -1.251 119.257 120.500 0.013 0.000 2.083 61 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 61 R C 2.074 178.382 176.300 0.013 0.000 1.137 61 R CA 2.068 58.178 56.100 0.016 0.000 0.951 61 R CB -1.043 29.267 30.300 0.017 0.000 0.851 61 R HN 0.430 nan 8.270 nan 0.000 0.434 62 T N 1.204 115.763 114.554 0.009 0.000 2.684 62 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 62 T C 1.276 175.977 174.700 0.002 0.000 1.036 62 T CA 1.742 63.846 62.100 0.006 0.000 1.148 62 T CB -0.353 68.518 68.868 0.005 0.000 0.863 62 T HN 0.271 nan 8.240 nan 0.000 0.436 63 D N 0.893 121.293 120.400 0.000 0.000 2.144 63 D HA -0.046 4.594 4.640 -0.001 0.000 0.199 63 D C 2.154 178.449 176.300 -0.008 0.000 0.984 63 D CA 0.682 54.679 54.000 -0.004 0.000 0.834 63 D CB -0.227 40.571 40.800 -0.004 0.000 0.955 63 D HN 0.264 nan 8.370 nan 0.000 0.465 64 I N 1.742 122.311 120.570 -0.002 0.000 2.179 64 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 64 I C 1.901 178.006 176.117 -0.020 0.000 1.088 64 I CA 0.976 62.272 61.300 -0.006 0.000 1.357 64 I CB -0.983 37.024 38.000 0.012 0.000 1.051 64 I HN -0.003 nan 8.210 nan 0.000 0.409 65 N N 0.755 119.451 118.700 -0.007 0.000 2.166 65 N HA -0.241 4.499 4.740 -0.001 0.000 0.186 65 N C 1.828 177.321 175.510 -0.029 0.000 1.019 65 N CA 1.026 54.072 53.050 -0.007 0.000 0.856 65 N CB -0.395 38.102 38.487 0.017 0.000 0.993 65 N HN 0.516 nan 8.380 nan 0.000 0.426 66 Q N 0.319 120.105 119.800 -0.023 0.000 2.167 66 Q HA 0.021 4.361 4.340 -0.001 0.000 0.202 66 Q C 1.809 177.783 176.000 -0.044 0.000 0.970 66 Q CA 1.316 57.102 55.803 -0.028 0.000 0.855 66 Q CB 0.021 28.749 28.738 -0.017 0.000 0.911 66 Q HN 0.382 nan 8.270 nan 0.000 0.438 67 A N 0.260 123.052 122.820 -0.046 0.000 1.930 67 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 67 A C 1.960 179.490 177.584 -0.089 0.000 1.176 67 A CA 0.662 52.666 52.037 -0.055 0.000 0.632 67 A CB -0.489 18.485 19.000 -0.044 0.000 0.819 67 A HN 0.414 nan 8.150 nan 0.000 0.445 68 L N -0.269 120.882 121.223 -0.120 0.000 2.083 68 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 68 L C 2.424 179.161 176.870 -0.221 0.000 1.083 68 L CA 1.624 56.346 54.840 -0.196 0.000 0.752 68 L CB -0.530 41.416 42.059 -0.188 0.000 0.899 68 L HN 0.516 nan 8.230 nan 0.000 0.433 69 N N 0.358 118.947 118.700 -0.185 0.000 2.364 69 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 69 N C 1.814 177.254 175.510 -0.116 0.000 1.022 69 N CA 1.055 53.996 53.050 -0.181 0.000 0.883 69 N CB 0.105 38.530 38.487 -0.103 0.000 0.965 69 N HN 0.194 nan 8.380 nan 0.000 0.438 70 R N -0.533 119.916 120.500 -0.085 0.000 2.240 70 R HA 0.132 4.472 4.340 -0.001 0.000 0.203 70 R C 0.221 176.500 176.300 -0.034 0.000 1.011 70 R CA -0.004 56.067 56.100 -0.049 0.000 1.007 70 R CB -0.018 30.261 30.300 -0.035 0.000 0.911 70 R HN 0.235 nan 8.270 nan 0.000 0.468 71 L N 2.684 123.882 121.223 -0.043 0.000 2.483 71 L HA 0.103 4.443 4.340 -0.001 0.000 0.276 71 L C -1.999 174.884 176.870 0.021 0.000 1.213 71 L CA -1.813 53.029 54.840 0.004 0.000 0.843 71 L CB -0.171 41.905 42.059 0.028 0.000 1.107 71 L HN -0.238 nan 8.230 nan 0.000 0.487 72 P HA 0.055 nan 4.420 nan 0.000 0.265 72 P C -1.196 176.141 177.300 0.062 0.000 1.193 72 P CA 0.098 63.230 63.100 0.053 0.000 0.765 72 P CB 0.439 32.181 31.700 0.070 0.000 0.823 73 Q N 1.274 121.102 119.800 0.047 0.000 2.331 73 Q HA 0.458 4.798 4.340 -0.001 0.000 0.267 73 Q C -1.107 174.917 176.000 0.040 0.000 1.006 73 Q CA -0.914 54.921 55.803 0.053 0.000 0.818 73 Q CB 2.117 30.888 28.738 0.055 0.000 1.276 73 Q HN 0.152 nan 8.270 nan 0.000 0.450 74 V N 2.515 122.449 119.914 0.033 0.000 2.293 74 V HA 0.124 4.243 4.120 -0.001 0.000 0.275 74 V C -0.030 176.072 176.094 0.013 0.000 1.021 74 V CA -0.705 61.607 62.300 0.020 0.000 0.815 74 V CB 0.983 32.811 31.823 0.009 0.000 1.025 74 V HN 0.699 nan 8.190 nan 0.000 0.448 75 E N 3.652 123.861 120.200 0.016 0.000 2.465 75 E HA 0.346 4.696 4.350 -0.001 0.000 0.260 75 E C 1.331 177.933 176.600 0.003 0.000 0.980 75 E CA 1.555 57.962 56.400 0.012 0.000 0.927 75 E CB 0.473 30.180 29.700 0.013 0.000 0.934 75 E HN 0.919 nan 8.360 nan 0.000 0.459 76 G N 3.075 111.875 108.800 -0.001 0.000 2.253 76 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.251 76 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.251 76 G C 0.589 175.479 174.900 -0.016 0.000 0.998 76 G CA 0.364 45.460 45.100 -0.007 0.000 0.621 76 G HN 0.871 nan 8.290 nan 0.000 0.524 77 T N 1.616 116.158 114.554 -0.020 0.000 2.933 77 T HA 0.454 4.804 4.350 -0.001 0.000 0.306 77 T C 1.389 176.063 174.700 -0.043 0.000 1.045 77 T CA 1.109 63.187 62.100 -0.037 0.000 1.143 77 T CB 0.209 69.047 68.868 -0.050 0.000 1.003 77 T HN 1.553 nan 8.240 nan 0.000 0.540 78 G N 2.674 111.444 108.800 -0.050 0.000 2.559 78 G HA2 0.402 4.362 3.960 -0.001 0.000 0.235 78 G HA3 0.402 4.362 3.960 -0.001 0.000 0.235 78 G C 0.730 175.595 174.900 -0.059 0.000 1.266 78 G CA -0.328 44.743 45.100 -0.049 0.000 0.847 78 G HN 1.073 nan 8.290 nan 0.000 0.583 79 G N 1.089 109.860 108.800 -0.049 0.000 3.101 79 G HA2 0.437 4.396 3.960 -0.001 0.000 0.272 79 G HA3 0.437 4.396 3.960 -0.001 0.000 0.272 79 G C -0.143 174.723 174.900 -0.057 0.000 0.801 79 G CA -0.289 44.779 45.100 -0.052 0.000 1.978 79 G HN 0.721 nan 8.290 nan 0.000 0.591 80 D N 0.401 120.756 120.400 -0.075 0.000 2.323 80 D HA 0.096 4.736 4.640 -0.001 0.000 0.242 80 D C -1.242 174.990 176.300 -0.113 0.000 1.347 80 D CA -0.596 53.357 54.000 -0.078 0.000 0.988 80 D CB 1.341 42.098 40.800 -0.071 0.000 1.314 80 D HN 0.051 nan 8.370 nan 0.000 0.564 81 V N 2.810 122.660 119.914 -0.106 0.000 2.328 81 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 81 V C -0.296 175.738 176.094 -0.100 0.000 1.021 81 V CA -0.239 61.978 62.300 -0.137 0.000 0.838 81 V CB 1.323 33.069 31.823 -0.130 0.000 0.999 81 V HN 0.440 nan 8.190 nan 0.000 0.447 82 Q N 7.118 126.845 119.800 -0.121 0.000 2.259 82 Q HA 0.506 4.845 4.340 -0.001 0.000 0.249 82 Q C -2.699 173.398 176.000 0.161 0.000 0.914 82 Q CA -2.335 53.474 55.803 0.010 0.000 0.904 82 Q CB 1.077 29.832 28.738 0.028 0.000 1.213 82 Q HN 0.460 nan 8.270 nan 0.000 0.428 83 P HA 0.011 nan 4.420 nan 0.000 0.275 83 P C -0.251 177.192 177.300 0.238 0.000 1.228 83 P CA -0.072 63.131 63.100 0.172 0.000 0.786 83 P CB 0.863 32.617 31.700 0.091 0.000 0.927 84 S N 1.569 117.377 115.700 0.180 0.000 2.608 84 S HA 0.045 4.514 4.470 -0.001 0.000 0.261 84 S C 1.302 175.887 174.600 -0.026 0.000 1.314 84 S CA -0.031 58.157 58.200 -0.020 0.000 0.992 84 S CB 0.547 63.721 63.200 -0.043 0.000 0.935 84 S HN 0.333 nan 8.310 nan 0.000 0.564 85 Q N 0.476 120.214 119.800 -0.103 0.000 2.167 85 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 85 Q C 1.380 177.372 176.000 -0.014 0.000 0.970 85 Q CA 1.968 57.741 55.803 -0.050 0.000 0.855 85 Q CB -0.553 28.140 28.738 -0.075 0.000 0.911 85 Q HN 0.816 nan 8.270 nan 0.000 0.438 86 D N -0.582 119.809 120.400 -0.015 0.000 2.117 86 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 86 D C 1.735 178.074 176.300 0.064 0.000 0.982 86 D CA 0.871 54.882 54.000 0.018 0.000 0.828 86 D CB -0.025 40.785 40.800 0.017 0.000 0.967 86 D HN 0.260 nan 8.370 nan 0.000 0.464 87 L N 0.811 122.087 121.223 0.088 0.000 2.093 87 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 87 L C 2.232 179.169 176.870 0.111 0.000 1.085 87 L CA 1.224 56.147 54.840 0.139 0.000 0.755 87 L CB -0.503 41.643 42.059 0.145 0.000 0.904 87 L HN -0.162 nan 8.230 nan 0.000 0.435 88 V N 0.057 120.012 119.914 0.068 0.000 2.295 88 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 88 V C 2.789 178.913 176.094 0.050 0.000 1.049 88 V CA 2.180 64.509 62.300 0.049 0.000 1.024 88 V CB -0.781 31.060 31.823 0.030 0.000 0.648 88 V HN 0.523 nan 8.190 nan 0.000 0.447 89 R N -0.198 120.328 120.500 0.045 0.000 2.081 89 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 89 R C 2.202 178.537 176.300 0.059 0.000 1.131 89 R CA 1.714 57.837 56.100 0.039 0.000 0.960 89 R CB -0.298 30.016 30.300 0.024 0.000 0.856 89 R HN 0.407 nan 8.270 nan 0.000 0.436 90 V N 1.264 121.232 119.914 0.090 0.000 2.343 90 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 90 V C 2.317 178.519 176.094 0.180 0.000 1.051 90 V CA 1.595 63.971 62.300 0.126 0.000 1.036 90 V CB -0.360 31.577 31.823 0.190 0.000 0.654 90 V HN 0.352 nan 8.190 nan 0.000 0.451 91 L N 0.117 121.445 121.223 0.175 0.000 2.141 91 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 91 L C 2.403 179.324 176.870 0.085 0.000 1.094 91 L CA 1.175 56.100 54.840 0.141 0.000 0.763 91 L CB -0.667 41.422 42.059 0.050 0.000 0.908 91 L HN 0.390 nan 8.230 nan 0.000 0.437 92 N N 0.142 118.879 118.700 0.062 0.000 2.244 92 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 92 N C 1.777 177.316 175.510 0.049 0.000 1.016 92 N CA 0.957 54.031 53.050 0.040 0.000 0.866 92 N CB -0.164 38.339 38.487 0.026 0.000 0.980 92 N HN 0.174 nan 8.380 nan 0.000 0.430 93 L N 0.862 122.122 121.223 0.061 0.000 2.141 93 L HA -0.018 4.322 4.340 -0.001 0.000 0.209 93 L C 2.081 178.998 176.870 0.077 0.000 1.094 93 L CA 1.265 56.137 54.840 0.054 0.000 0.763 93 L CB -0.745 41.339 42.059 0.041 0.000 0.908 93 L HN 0.102 nan 8.230 nan 0.000 0.437 94 C N -0.288 119.088 119.300 0.126 0.000 2.429 94 C HA -0.148 4.312 4.460 -0.001 0.000 0.277 94 C C 2.488 177.554 174.990 0.126 0.000 1.262 94 C CA 0.975 60.098 59.018 0.175 0.000 1.733 94 C CB -0.984 26.946 27.740 0.317 0.000 2.010 94 C HN 0.681 nan 8.230 nan 0.000 0.483 95 D N 0.653 121.105 120.400 0.087 0.000 2.097 95 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 95 D C 2.216 178.539 176.300 0.037 0.000 0.989 95 D CA 1.491 55.520 54.000 0.048 0.000 0.827 95 D CB -0.283 40.529 40.800 0.020 0.000 0.966 95 D HN 0.421 nan 8.370 nan 0.000 0.456 96 K N -0.362 120.059 120.400 0.035 0.000 2.057 96 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 96 K C 2.344 178.962 176.600 0.029 0.000 1.049 96 K CA 0.893 57.195 56.287 0.024 0.000 0.931 96 K CB -0.164 32.348 32.500 0.021 0.000 0.714 96 K HN 0.208 nan 8.250 nan 0.000 0.440 97 L N 0.274 121.522 121.223 0.042 0.000 2.046 97 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 97 L C 2.590 179.488 176.870 0.046 0.000 1.077 97 L CA 1.272 56.137 54.840 0.042 0.000 0.747 97 L CB -0.533 41.558 42.059 0.053 0.000 0.896 97 L HN 0.286 nan 8.230 nan 0.000 0.432 98 A N -0.719 122.136 122.820 0.059 0.000 1.902 98 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 98 A C 2.184 179.786 177.584 0.031 0.000 1.181 98 A CA 1.589 53.660 52.037 0.057 0.000 0.623 98 A CB -0.450 18.593 19.000 0.072 0.000 0.818 98 A HN 0.344 nan 8.150 nan 0.000 0.443 99 Q N -0.208 119.604 119.800 0.019 0.000 2.014 99 Q HA -0.224 4.116 4.340 -0.001 0.000 0.207 99 Q C 2.160 178.165 176.000 0.009 0.000 0.993 99 Q CA 2.381 58.187 55.803 0.005 0.000 0.850 99 Q CB -0.251 28.488 28.738 0.002 0.000 0.916 99 Q HN 0.552 nan 8.270 nan 0.000 0.417 100 K N -0.112 120.295 120.400 0.013 0.000 2.152 100 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 100 K C 1.847 178.456 176.600 0.015 0.000 1.048 100 K CA 1.454 57.748 56.287 0.012 0.000 0.933 100 K CB -0.159 32.349 32.500 0.013 0.000 0.721 100 K HN -0.002 nan 8.250 nan 0.000 0.447 101 R N -0.604 119.908 120.500 0.021 0.000 2.119 101 R HA 0.059 4.399 4.340 -0.001 0.000 0.222 101 R C 1.000 177.314 176.300 0.023 0.000 1.088 101 R CA 1.624 57.739 56.100 0.024 0.000 0.984 101 R CB -0.349 29.971 30.300 0.033 0.000 0.884 101 R HN 0.392 nan 8.270 nan 0.000 0.447 102 G N -0.105 108.708 108.800 0.020 0.000 2.148 102 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.203 102 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.203 102 G C -0.937 173.977 174.900 0.024 0.000 0.993 102 G CA 0.045 45.154 45.100 0.017 0.000 0.661 102 G HN 0.382 nan 8.290 nan 0.000 0.518 103 D N 0.467 120.888 120.400 0.035 0.000 2.350 103 D HA 0.266 4.905 4.640 -0.001 0.000 0.249 103 D C 1.143 177.457 176.300 0.023 0.000 1.119 103 D CA -0.474 53.562 54.000 0.060 0.000 0.886 103 D CB 0.733 41.587 40.800 0.089 0.000 1.195 103 D HN 0.061 nan 8.370 nan 0.000 0.437 104 N N 1.101 119.820 118.700 0.031 0.000 2.467 104 N HA 0.010 4.749 4.740 -0.001 0.000 0.184 104 N C -0.414 174.804 175.510 -0.486 0.000 1.106 104 N CA 0.425 53.373 53.050 -0.169 0.000 0.892 104 N CB 0.304 38.725 38.487 -0.111 0.000 0.969 104 N HN 0.323 nan 8.380 nan 0.000 0.454 105 F N -0.300 119.673 119.950 0.038 0.000 2.599 105 F HA 0.496 5.023 4.527 -0.001 0.000 0.311 105 F C -0.039 175.808 175.800 0.077 0.000 1.076 105 F CA -0.949 57.081 58.000 0.050 0.000 0.937 105 F CB 1.607 40.636 39.000 0.049 0.000 1.282 105 F HN -0.313 nan 8.300 nan 0.000 0.460 106 I N 2.232 122.971 120.570 0.282 0.000 2.291 106 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 106 I C 0.004 176.362 176.117 0.402 0.000 1.050 106 I CA -0.422 61.045 61.300 0.278 0.000 1.245 106 I CB 0.693 38.828 38.000 0.225 0.000 1.405 106 I HN 0.561 nan 8.210 nan 0.000 0.478 107 S N 3.324 119.193 115.700 0.282 0.000 2.584 107 S HA 0.212 4.682 4.470 -0.001 0.000 0.273 107 S C 1.115 175.726 174.600 0.019 0.000 1.311 107 S CA -0.724 57.584 58.200 0.180 0.000 1.034 107 S CB 1.698 64.955 63.200 0.094 0.000 0.939 107 S HN 0.594 nan 8.310 nan 0.000 0.513 108 S N 1.561 117.108 115.700 -0.255 0.000 2.387 108 S HA -0.167 4.303 4.470 -0.001 0.000 0.230 108 S C 1.694 176.114 174.600 -0.301 0.000 1.035 108 S CA 1.657 59.437 58.200 -0.699 0.000 1.014 108 S CB -0.561 62.342 63.200 -0.495 0.000 0.836 108 S HN 0.866 nan 8.310 nan 0.000 0.466 109 E N 0.837 120.967 120.200 -0.117 0.000 2.130 109 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 109 E C 1.880 178.482 176.600 0.003 0.000 0.998 109 E CA 0.971 57.348 56.400 -0.037 0.000 0.806 109 E CB -0.343 29.349 29.700 -0.013 0.000 0.738 109 E HN 0.477 nan 8.360 nan 0.000 0.459 110 L N 0.078 121.322 121.223 0.035 0.000 2.191 110 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 110 L C 2.341 179.275 176.870 0.108 0.000 1.103 110 L CA 0.552 55.439 54.840 0.080 0.000 0.769 110 L CB -0.415 41.723 42.059 0.132 0.000 0.908 110 L HN 0.161 nan 8.230 nan 0.000 0.438 111 F N 0.786 120.714 119.950 -0.037 0.000 2.126 111 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 111 F C 2.243 178.041 175.800 -0.004 0.000 1.096 111 F CA 1.604 59.606 58.000 0.005 0.000 1.255 111 F CB -0.388 38.550 39.000 -0.103 0.000 0.997 111 F HN -0.233 nan 8.300 nan 0.000 0.479 112 V N 0.459 120.315 119.914 -0.097 0.000 2.287 112 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 112 V C 2.394 178.377 176.094 -0.184 0.000 1.053 112 V CA 1.907 64.100 62.300 -0.177 0.000 1.027 112 V CB -1.042 30.751 31.823 -0.052 0.000 0.646 112 V HN 0.453 nan 8.190 nan 0.000 0.447 113 L N 0.790 121.953 121.223 -0.100 0.000 2.046 113 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 113 L C 2.436 179.249 176.870 -0.095 0.000 1.077 113 L CA 2.315 57.111 54.840 -0.074 0.000 0.747 113 L CB -1.056 40.985 42.059 -0.029 0.000 0.896 113 L HN 0.220 nan 8.230 nan 0.000 0.432 114 A N -0.390 122.370 122.820 -0.101 0.000 1.877 114 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 114 A C 2.470 179.953 177.584 -0.169 0.000 1.186 114 A CA 1.883 53.867 52.037 -0.088 0.000 0.620 114 A CB -1.256 17.738 19.000 -0.010 0.000 0.822 114 A HN 0.569 nan 8.150 nan 0.000 0.443 115 A N -0.400 122.205 122.820 -0.360 0.000 1.940 115 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 115 A C 2.187 179.653 177.584 -0.198 0.000 1.176 115 A CA 1.599 53.410 52.037 -0.376 0.000 0.631 115 A CB -0.586 18.019 19.000 -0.658 0.000 0.814 115 A HN 0.490 nan 8.150 nan 0.000 0.446 116 L N -0.729 120.396 121.223 -0.164 0.000 2.056 116 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 116 L C 2.288 179.115 176.870 -0.070 0.000 1.078 116 L CA 1.537 56.317 54.840 -0.100 0.000 0.749 116 L CB -0.487 41.523 42.059 -0.083 0.000 0.901 116 L HN 0.489 nan 8.230 nan 0.000 0.433 117 E N -0.879 119.281 120.200 -0.065 0.000 2.511 117 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 117 E C 1.902 178.480 176.600 -0.037 0.000 1.066 117 E CA 0.385 56.760 56.400 -0.042 0.000 0.871 117 E CB 0.153 29.834 29.700 -0.032 0.000 0.863 117 E HN 0.336 nan 8.360 nan 0.000 0.520 118 S N 0.527 116.198 115.700 -0.049 0.000 2.470 118 S HA 0.012 4.481 4.470 -0.001 0.000 0.222 118 S C -0.007 174.575 174.600 -0.030 0.000 1.024 118 S CA -0.173 58.006 58.200 -0.035 0.000 0.931 118 S CB 0.216 63.392 63.200 -0.039 0.000 0.791 118 S HN 0.159 nan 8.310 nan 0.000 0.513 119 R N 0.853 121.331 120.500 -0.037 0.000 2.127 119 R HA -0.098 4.242 4.340 -0.001 0.000 0.352 119 R C -0.034 176.252 176.300 -0.024 0.000 1.151 119 R CA 0.772 56.854 56.100 -0.029 0.000 0.994 119 R CB -2.247 28.040 30.300 -0.022 0.000 2.901 119 R HN 0.534 nan 8.270 nan 0.000 0.493 120 G N -0.050 108.736 108.800 -0.024 0.000 2.561 120 G HA2 0.400 4.359 3.960 -0.001 0.000 0.310 120 G HA3 0.400 4.359 3.960 -0.001 0.000 0.310 120 G C 0.630 175.521 174.900 -0.016 0.000 1.292 120 G CA -0.014 45.076 45.100 -0.016 0.000 0.811 120 G HN 0.118 nan 8.290 nan 0.000 0.482 121 T N 0.493 115.041 114.554 -0.009 0.000 2.684 121 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 121 T C 2.444 177.137 174.700 -0.013 0.000 1.036 121 T CA 1.909 64.003 62.100 -0.010 0.000 1.148 121 T CB -0.327 68.536 68.868 -0.008 0.000 0.863 121 T HN 0.332 nan 8.240 nan 0.000 0.436 122 L N 1.536 122.754 121.223 -0.008 0.000 2.042 122 L HA 0.017 4.357 4.340 -0.001 0.000 0.210 122 L C 2.597 179.445 176.870 -0.037 0.000 1.076 122 L CA 1.996 56.828 54.840 -0.013 0.000 0.749 122 L CB -1.167 40.892 42.059 -0.001 0.000 0.893 122 L HN 0.234 nan 8.230 nan 0.000 0.432 123 A N -0.766 122.026 122.820 -0.047 0.000 1.908 123 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 123 A C 1.995 179.557 177.584 -0.037 0.000 1.181 123 A CA 1.898 53.903 52.037 -0.054 0.000 0.627 123 A CB -0.845 18.125 19.000 -0.051 0.000 0.818 123 A HN 0.577 nan 8.150 nan 0.000 0.445 124 D N 0.156 120.539 120.400 -0.028 0.000 2.097 124 D HA -0.138 4.502 4.640 -0.001 0.000 0.195 124 D C 1.930 178.217 176.300 -0.020 0.000 0.989 124 D CA 1.379 55.366 54.000 -0.022 0.000 0.827 124 D CB -0.397 40.393 40.800 -0.017 0.000 0.966 124 D HN 0.533 nan 8.370 nan 0.000 0.456 125 I N 0.762 121.320 120.570 -0.019 0.000 2.226 125 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 125 I C 2.537 178.643 176.117 -0.018 0.000 1.100 125 I CA 0.672 61.962 61.300 -0.016 0.000 1.374 125 I CB -0.202 37.791 38.000 -0.012 0.000 1.057 125 I HN -0.023 nan 8.210 nan 0.000 0.413 126 L N 0.565 121.773 121.223 -0.026 0.000 2.017 126 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 126 L C 2.574 179.428 176.870 -0.027 0.000 1.073 126 L CA 1.643 56.465 54.840 -0.030 0.000 0.745 126 L CB -0.552 41.477 42.059 -0.050 0.000 0.894 126 L HN 0.180 nan 8.230 nan 0.000 0.432 127 K N -0.037 120.347 120.400 -0.028 0.000 2.147 127 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 127 K C 2.155 178.744 176.600 -0.018 0.000 1.049 127 K CA 1.245 57.517 56.287 -0.024 0.000 0.936 127 K CB -0.243 32.243 32.500 -0.024 0.000 0.722 127 K HN 0.292 nan 8.250 nan 0.000 0.446 128 A N 1.473 124.283 122.820 -0.016 0.000 1.930 128 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 128 A C 2.271 179.848 177.584 -0.011 0.000 1.175 128 A CA 1.506 53.535 52.037 -0.013 0.000 0.627 128 A CB -0.459 18.534 19.000 -0.012 0.000 0.815 128 A HN 0.301 nan 8.150 nan 0.000 0.443 129 A N -1.646 121.167 122.820 -0.012 0.000 2.239 129 A HA 0.388 4.708 4.320 -0.001 0.000 0.209 129 A C 1.659 179.237 177.584 -0.010 0.000 1.171 129 A CA 1.277 53.308 52.037 -0.010 0.000 0.768 129 A CB -0.895 18.099 19.000 -0.009 0.000 0.790 129 A HN 1.890 nan 8.150 nan 0.000 0.478 130 G N -2.445 106.347 108.800 -0.012 0.000 2.141 130 G HA2 0.204 4.163 3.960 -0.001 0.000 0.195 130 G HA3 0.204 4.163 3.960 -0.001 0.000 0.195 130 G C 0.141 175.032 174.900 -0.014 0.000 1.012 130 G CA 0.103 45.196 45.100 -0.012 0.000 0.696 130 G HN 1.513 nan 8.290 nan 0.000 0.508 131 A N 0.144 122.953 122.820 -0.018 0.000 2.301 131 A HA 0.982 5.301 4.320 -0.001 0.000 0.312 131 A C 0.511 178.081 177.584 -0.024 0.000 1.182 131 A CA 0.663 52.687 52.037 -0.022 0.000 0.826 131 A CB 1.150 20.133 19.000 -0.029 0.000 1.134 131 A HN 1.828 nan 8.150 nan 0.000 0.501 132 T N -1.813 112.727 114.554 -0.023 0.000 2.883 132 T HA 0.469 4.818 4.350 -0.001 0.000 0.296 132 T C 0.840 175.525 174.700 -0.024 0.000 1.117 132 T CA 0.125 62.212 62.100 -0.023 0.000 1.006 132 T CB 1.038 69.896 68.868 -0.017 0.000 1.191 132 T HN 0.335 nan 8.240 nan 0.000 0.508 133 T N 1.086 115.626 114.554 -0.024 0.000 2.803 133 T HA -0.034 4.316 4.350 -0.001 0.000 0.269 133 T C 2.273 176.963 174.700 -0.017 0.000 1.052 133 T CA 1.676 63.762 62.100 -0.023 0.000 1.136 133 T CB -0.720 68.136 68.868 -0.020 0.000 0.864 133 T HN 0.815 nan 8.240 nan 0.000 0.467 134 A N 2.905 125.716 122.820 -0.014 0.000 1.855 134 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 134 A C 2.108 179.686 177.584 -0.010 0.000 1.191 134 A CA 1.996 54.027 52.037 -0.010 0.000 0.613 134 A CB -0.811 18.183 19.000 -0.009 0.000 0.829 134 A HN 0.700 nan 8.150 nan 0.000 0.442 135 N N -0.039 118.654 118.700 -0.011 0.000 2.244 135 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 135 N C 1.254 176.758 175.510 -0.011 0.000 1.016 135 N CA 1.660 54.704 53.050 -0.010 0.000 0.866 135 N CB -0.337 38.143 38.487 -0.010 0.000 0.980 135 N HN 0.359 nan 8.380 nan 0.000 0.430 136 I N 0.735 121.296 120.570 -0.015 0.000 2.353 136 I HA -0.092 4.078 4.170 -0.001 0.000 0.248 136 I C 1.731 177.842 176.117 -0.011 0.000 1.119 136 I CA 0.996 62.287 61.300 -0.016 0.000 1.417 136 I CB -1.512 36.473 38.000 -0.026 0.000 1.078 136 I HN 0.238 nan 8.210 nan 0.000 0.421 137 T N 0.560 115.108 114.554 -0.010 0.000 2.708 137 T HA -0.263 4.087 4.350 -0.001 0.000 0.266 137 T C 1.881 176.580 174.700 -0.002 0.000 1.037 137 T CA 1.720 63.817 62.100 -0.005 0.000 1.146 137 T CB -0.216 68.650 68.868 -0.005 0.000 0.865 137 T HN 0.373 nan 8.240 nan 0.000 0.435 138 Q N 0.439 120.237 119.800 -0.003 0.000 2.084 138 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 138 Q C 2.479 178.478 176.000 -0.002 0.000 0.978 138 Q CA 1.443 57.245 55.803 -0.002 0.000 0.844 138 Q CB -0.299 28.437 28.738 -0.003 0.000 0.898 138 Q HN 0.533 nan 8.270 nan 0.000 0.426 139 A N 0.938 123.756 122.820 -0.003 0.000 1.883 139 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 139 A C 2.000 179.584 177.584 -0.001 0.000 1.186 139 A CA 1.517 53.553 52.037 -0.003 0.000 0.624 139 A CB -0.735 18.262 19.000 -0.005 0.000 0.822 139 A HN 0.499 nan 8.150 nan 0.000 0.444 140 I N -0.424 120.146 120.570 -0.001 0.000 2.179 140 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 140 I C 2.522 178.643 176.117 0.006 0.000 1.088 140 I CA 1.670 62.972 61.300 0.003 0.000 1.357 140 I CB -0.630 37.373 38.000 0.005 0.000 1.051 140 I HN 0.453 nan 8.210 nan 0.000 0.409 141 E N 0.640 120.843 120.200 0.006 0.000 2.070 141 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 141 E C 1.015 177.619 176.600 0.006 0.000 1.004 141 E CA 0.965 57.369 56.400 0.007 0.000 0.805 141 E CB -0.129 29.574 29.700 0.005 0.000 0.744 141 E HN 0.604 nan 8.360 nan 0.000 0.451 142 Q N 0.000 119.802 119.800 0.004 0.000 2.315 142 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 142 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 142 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481