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 2qhk_1_A DATA FIRST_RESID 8 DATA SEQUENCE AELVRDRQEL IDARKKELKA YXXXGVTAIK PLYDSDVNGS NKQAAKEILK DATA SEQUENCE AXRFESDGYF FAYDSQGINT LHAIKPSLEG KNLYDLKDEN GVAVIAGLID DATA SEQUENCE ASQKGDGFLY FSWHKPTINA QAPKLGYAEY LQKWDWVLGT GIYIDDID 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.579 177.584 -0.009 0.000 1.274 8 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 8 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 9 E N 0.262 120.457 120.200 -0.008 0.000 2.046 9 E HA -0.069 4.281 4.350 0.000 0.000 0.190 9 E C 1.809 178.404 176.600 -0.008 0.000 0.982 9 E CA 1.346 57.741 56.400 -0.008 0.000 0.800 9 E CB -0.048 29.648 29.700 -0.006 0.000 0.756 9 E HN 0.578 nan 8.360 nan 0.000 0.449 10 L N 0.475 121.693 121.223 -0.008 0.000 2.141 10 L HA -0.136 4.204 4.340 0.000 0.000 0.209 10 L C 2.303 179.168 176.870 -0.009 0.000 1.094 10 L CA 0.467 55.302 54.840 -0.007 0.000 0.763 10 L CB 0.103 42.158 42.059 -0.006 0.000 0.908 10 L HN 0.060 nan 8.230 nan 0.000 0.437 11 V N -0.561 119.346 119.914 -0.011 0.000 2.358 11 V HA -0.257 3.863 4.120 0.000 0.000 0.246 11 V C 2.584 178.670 176.094 -0.014 0.000 1.047 11 V CA 1.821 64.113 62.300 -0.015 0.000 1.035 11 V CB -0.646 31.167 31.823 -0.016 0.000 0.658 11 V HN 0.432 nan 8.190 nan 0.000 0.452 12 R N 1.038 121.531 120.500 -0.013 0.000 2.081 12 R HA -0.150 4.190 4.340 0.000 0.000 0.235 12 R C 1.833 178.125 176.300 -0.013 0.000 1.131 12 R CA 1.984 58.076 56.100 -0.013 0.000 0.960 12 R CB -0.802 29.491 30.300 -0.012 0.000 0.856 12 R HN 0.499 nan 8.270 nan 0.000 0.436 13 D N -0.342 120.051 120.400 -0.011 0.000 2.144 13 D HA -0.158 4.483 4.640 0.000 0.000 0.199 13 D C 1.834 178.129 176.300 -0.009 0.000 0.984 13 D CA 1.301 55.296 54.000 -0.009 0.000 0.834 13 D CB -0.248 40.548 40.800 -0.006 0.000 0.955 13 D HN 0.282 nan 8.370 nan 0.000 0.465 14 R N 0.354 120.849 120.500 -0.008 0.000 2.073 14 R HA -0.180 4.160 4.340 0.000 0.000 0.234 14 R C 2.075 178.370 176.300 -0.009 0.000 1.134 14 R CA 1.341 57.437 56.100 -0.006 0.000 0.952 14 R CB -0.046 30.248 30.300 -0.009 0.000 0.850 14 R HN -0.011 nan 8.270 nan 0.000 0.433 15 Q N 0.959 120.750 119.800 -0.014 0.000 2.124 15 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 15 Q C 1.535 177.518 176.000 -0.027 0.000 0.977 15 Q CA 1.944 57.736 55.803 -0.020 0.000 0.850 15 Q CB 0.035 28.760 28.738 -0.022 0.000 0.901 15 Q HN 0.480 nan 8.270 nan 0.000 0.429 16 E N -0.438 119.747 120.200 -0.024 0.000 2.077 16 E HA -0.169 4.181 4.350 0.000 0.000 0.193 16 E C 1.997 178.578 176.600 -0.030 0.000 0.989 16 E CA 1.171 57.553 56.400 -0.029 0.000 0.800 16 E CB -0.144 29.543 29.700 -0.022 0.000 0.746 16 E HN 0.352 nan 8.360 nan 0.000 0.452 17 L N 0.797 122.008 121.223 -0.020 0.000 2.046 17 L HA -0.197 4.143 4.340 0.000 0.000 0.208 17 L C 2.420 179.276 176.870 -0.023 0.000 1.077 17 L CA 0.532 55.363 54.840 -0.014 0.000 0.747 17 L CB -0.320 41.739 42.059 0.001 0.000 0.896 17 L HN 0.203 nan 8.230 nan 0.000 0.432 18 I N 0.142 120.699 120.570 -0.021 0.000 2.127 18 I HA -0.312 3.859 4.170 0.000 0.000 0.241 18 I C 2.210 178.266 176.117 -0.100 0.000 1.075 18 I CA 1.660 62.939 61.300 -0.036 0.000 1.334 18 I CB -1.216 36.784 38.000 -0.000 0.000 1.040 18 I HN 0.295 nan 8.210 nan 0.000 0.405 19 D N 1.038 121.378 120.400 -0.100 0.000 2.149 19 D HA -0.129 4.511 4.640 0.000 0.000 0.198 19 D C 2.249 178.474 176.300 -0.126 0.000 0.990 19 D CA 1.548 55.469 54.000 -0.131 0.000 0.839 19 D CB -0.146 40.595 40.800 -0.098 0.000 0.948 19 D HN 0.340 nan 8.370 nan 0.000 0.460 20 A N 1.020 123.784 122.820 -0.093 0.000 1.902 20 A HA -0.173 4.147 4.320 0.000 0.000 0.217 20 A C 2.138 179.655 177.584 -0.112 0.000 1.181 20 A CA 1.180 53.163 52.037 -0.090 0.000 0.623 20 A CB -0.204 18.760 19.000 -0.060 0.000 0.818 20 A HN -0.007 nan 8.150 nan 0.000 0.443 21 R N 0.198 120.640 120.500 -0.096 0.000 2.092 21 R HA -0.038 4.303 4.340 0.000 0.000 0.231 21 R C 1.902 178.120 176.300 -0.137 0.000 1.119 21 R CA 1.534 57.579 56.100 -0.092 0.000 0.970 21 R CB -0.643 29.632 30.300 -0.041 0.000 0.864 21 R HN 0.645 nan 8.270 nan 0.000 0.440 22 K N 0.476 120.764 120.400 -0.187 0.000 2.097 22 K HA -0.122 4.198 4.320 0.000 0.000 0.206 22 K C 2.080 178.582 176.600 -0.163 0.000 1.049 22 K CA 1.205 57.361 56.287 -0.219 0.000 0.933 22 K CB -0.076 32.098 32.500 -0.542 0.000 0.717 22 K HN 0.057 nan 8.250 nan 0.000 0.442 23 K N 1.581 121.868 120.400 -0.189 0.000 2.026 23 K HA -0.199 4.121 4.320 0.000 0.000 0.208 23 K C 1.799 178.217 176.600 -0.303 0.000 1.048 23 K CA 1.648 57.814 56.287 -0.202 0.000 0.929 23 K CB 0.103 32.505 32.500 -0.163 0.000 0.713 23 K HN 0.148 nan 8.250 nan 0.000 0.439 24 E N 0.607 120.589 120.200 -0.364 0.000 2.058 24 E HA -0.213 4.137 4.350 0.000 0.000 0.194 24 E C 2.109 178.164 176.600 -0.909 0.000 0.997 24 E CA 1.369 57.357 56.400 -0.686 0.000 0.801 24 E CB -0.124 29.239 29.700 -0.561 0.000 0.746 24 E HN 0.268 nan 8.360 nan 0.000 0.450 25 L N 0.991 121.925 121.223 -0.481 0.000 2.042 25 L HA -0.242 4.098 4.340 0.000 0.000 0.210 25 L C 2.413 179.072 176.870 -0.353 0.000 1.076 25 L CA 1.387 56.047 54.840 -0.300 0.000 0.749 25 L CB -0.319 41.698 42.059 -0.070 0.000 0.893 25 L HN 0.072 nan 8.230 nan 0.000 0.432 26 K N -0.312 119.809 120.400 -0.466 0.000 2.097 26 K HA -0.159 4.161 4.320 0.000 0.000 0.206 26 K C 2.201 178.679 176.600 -0.203 0.000 1.049 26 K CA 1.294 57.342 56.287 -0.399 0.000 0.933 26 K CB -0.226 32.061 32.500 -0.355 0.000 0.717 26 K HN 0.313 nan 8.250 nan 0.000 0.442 27 A N 1.068 123.711 122.820 -0.295 0.000 1.855 27 A HA -0.115 4.205 4.320 0.000 0.000 0.215 27 A C 0.734 178.255 177.584 -0.105 0.000 1.191 27 A CA 1.013 52.907 52.037 -0.239 0.000 0.613 27 A CB -0.591 18.197 19.000 -0.355 0.000 0.829 27 A HN 0.104 nan 8.150 nan 0.000 0.442 33 V N 2.710 122.534 119.914 -0.149 0.000 2.343 33 V HA -0.143 3.977 4.120 0.000 0.000 0.247 33 V C 3.265 179.270 176.094 -0.148 0.000 1.051 33 V CA 3.157 65.347 62.300 -0.183 0.000 1.036 33 V CB -0.836 30.891 31.823 -0.160 0.000 0.654 33 V HN 0.684 nan 8.190 nan 0.000 0.451 34 T N -1.502 113.005 114.554 -0.079 0.000 2.942 34 T HA -0.000 4.350 4.350 0.000 0.000 0.265 34 T C 1.958 176.638 174.700 -0.034 0.000 1.062 34 T CA 1.116 63.186 62.100 -0.051 0.000 1.139 34 T CB -0.368 68.487 68.868 -0.022 0.000 0.883 34 T HN 0.433 nan 8.240 nan 0.000 0.468 35 A N 2.424 125.228 122.820 -0.027 0.000 1.940 35 A HA 0.074 4.394 4.320 0.000 0.000 0.219 35 A C 2.303 179.884 177.584 -0.005 0.000 1.176 35 A CA 1.644 53.676 52.037 -0.007 0.000 0.631 35 A CB -0.871 18.129 19.000 0.000 0.000 0.814 35 A HN 0.884 nan 8.150 nan 0.000 0.446 36 I N -3.814 116.738 120.570 -0.030 0.000 3.883 36 I HA 0.255 4.426 4.170 0.000 0.000 0.326 36 I C 1.653 177.769 176.117 -0.003 0.000 1.283 36 I CA 0.716 62.023 61.300 0.013 0.000 1.161 36 I CB 0.034 38.063 38.000 0.049 0.000 1.012 36 I HN 0.147 nan 8.210 nan 0.000 0.421 37 K N 2.350 122.727 120.400 -0.039 0.000 2.063 37 K HA -0.072 4.248 4.320 0.000 0.000 0.208 37 K C -0.576 176.033 176.600 0.016 0.000 1.048 37 K CA 2.036 58.308 56.287 -0.027 0.000 0.928 37 K CB -0.969 31.507 32.500 -0.041 0.000 0.713 37 K HN 0.279 nan 8.250 nan 0.000 0.442 38 P HA -0.162 nan 4.420 nan 0.000 0.215 38 P C 1.100 178.422 177.300 0.038 0.000 1.153 38 P CA 1.269 64.382 63.100 0.021 0.000 0.853 38 P CB 0.034 31.748 31.700 0.023 0.000 0.788 39 L N -2.729 118.539 121.223 0.076 0.000 2.017 39 L HA -0.203 4.137 4.340 0.000 0.000 0.208 39 L C 2.609 179.562 176.870 0.139 0.000 1.073 39 L CA 1.549 56.471 54.840 0.137 0.000 0.745 39 L CB -1.068 41.120 42.059 0.214 0.000 0.894 39 L HN -0.054 nan 8.230 nan 0.000 0.432 40 Y N 1.185 121.395 120.300 -0.150 0.000 2.145 40 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 40 Y C 2.347 178.036 175.900 -0.351 0.000 1.145 40 Y CA 1.838 59.621 58.100 -0.528 0.000 1.148 40 Y CB -0.246 37.816 38.460 -0.663 0.000 0.981 40 Y HN 0.221 nan 8.280 nan 0.000 0.507 41 D N -0.870 119.453 120.400 -0.129 0.000 2.144 41 D HA -0.151 4.490 4.640 0.000 0.000 0.199 41 D C 2.221 178.435 176.300 -0.143 0.000 0.984 41 D CA 1.789 55.694 54.000 -0.159 0.000 0.834 41 D CB -0.487 40.275 40.800 -0.062 0.000 0.955 41 D HN 0.450 nan 8.370 nan 0.000 0.465 42 S N -0.365 115.290 115.700 -0.075 0.000 2.575 42 S HA -0.005 4.465 4.470 0.000 0.000 0.215 42 S C 0.421 175.005 174.600 -0.027 0.000 0.966 42 S CA -0.489 57.685 58.200 -0.043 0.000 0.911 42 S CB 0.030 63.224 63.200 -0.010 0.000 0.780 42 S HN -0.004 nan 8.310 nan 0.000 0.514 43 D N 1.446 121.827 120.400 -0.033 0.000 2.443 43 D HA 0.222 4.862 4.640 0.000 0.000 0.239 43 D C -0.726 175.575 176.300 0.002 0.000 1.136 43 D CA 0.191 54.222 54.000 0.051 0.000 0.879 43 D CB 0.906 41.816 40.800 0.183 0.000 1.195 43 D HN 0.067 nan 8.370 nan 0.000 0.443 44 V N 4.895 124.822 119.914 0.021 0.000 2.349 44 V HA 0.204 4.325 4.120 0.000 0.000 0.284 44 V C 0.312 176.409 176.094 0.005 0.000 1.014 44 V CA -0.898 61.401 62.300 -0.002 0.000 0.826 44 V CB 0.748 32.566 31.823 -0.010 0.000 1.009 44 V HN 0.836 nan 8.190 nan 0.000 0.431 45 N N 4.055 122.759 118.700 0.006 0.000 2.708 45 N HA -0.222 4.518 4.740 0.000 0.000 0.251 45 N C 1.092 176.588 175.510 -0.023 0.000 1.017 45 N CA 1.867 54.917 53.050 0.000 0.000 0.742 45 N CB -0.901 37.579 38.487 -0.011 0.000 0.943 45 N HN 1.494 nan 8.380 nan 0.000 0.539 46 G N -2.436 106.354 108.800 -0.018 0.000 2.175 46 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 46 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 46 G C 1.112 175.900 174.900 -0.187 0.000 0.982 46 G CA 0.972 45.952 45.100 -0.200 0.000 0.641 46 G HN 1.331 nan 8.290 nan 0.000 0.527 47 S N 0.263 115.922 115.700 -0.069 0.000 2.407 47 S HA -0.166 4.304 4.470 0.000 0.000 0.235 47 S C 1.671 176.240 174.600 -0.052 0.000 1.036 47 S CA 1.809 59.980 58.200 -0.047 0.000 1.013 47 S CB -0.201 62.994 63.200 -0.009 0.000 0.820 47 S HN 0.460 nan 8.310 nan 0.000 0.476 48 N N 0.703 119.385 118.700 -0.030 0.000 2.236 48 N HA 0.270 5.010 4.740 0.000 0.000 0.196 48 N C 1.109 176.532 175.510 -0.146 0.000 1.114 48 N CA 0.097 53.160 53.050 0.022 0.000 0.859 48 N CB 0.073 38.684 38.487 0.206 0.000 0.982 48 N HN 0.519 nan 8.380 nan 0.000 0.493 49 K N 0.656 120.727 120.400 -0.548 0.000 2.063 49 K HA -0.191 4.129 4.320 0.000 0.000 0.208 49 K C 1.852 178.329 176.600 -0.205 0.000 1.048 49 K CA 1.246 57.023 56.287 -0.849 0.000 0.928 49 K CB 0.102 32.049 32.500 -0.922 0.000 0.713 49 K HN -0.011 nan 8.250 nan 0.000 0.442 50 Q N 0.852 120.580 119.800 -0.120 0.000 2.061 50 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 50 Q C 1.863 177.874 176.000 0.018 0.000 0.984 50 Q CA 2.097 57.886 55.803 -0.024 0.000 0.846 50 Q CB -0.365 28.358 28.738 -0.027 0.000 0.902 50 Q HN 0.317 nan 8.270 nan 0.000 0.421 51 A N 0.078 122.910 122.820 0.019 0.000 1.933 51 A HA -0.038 4.282 4.320 0.000 0.000 0.218 51 A C 2.260 179.901 177.584 0.095 0.000 1.175 51 A CA 1.904 53.973 52.037 0.053 0.000 0.628 51 A CB -1.087 17.947 19.000 0.056 0.000 0.814 51 A HN 0.516 nan 8.150 nan 0.000 0.444 52 A N -0.297 122.611 122.820 0.145 0.000 1.930 52 A HA -0.103 4.217 4.320 0.000 0.000 0.217 52 A C 2.081 179.795 177.584 0.216 0.000 1.175 52 A CA 1.655 53.836 52.037 0.240 0.000 0.627 52 A CB -0.394 18.886 19.000 0.466 0.000 0.815 52 A HN 0.526 nan 8.150 nan 0.000 0.443 53 K N -0.428 120.097 120.400 0.208 0.000 2.044 53 K HA -0.240 4.081 4.320 0.000 0.000 0.210 53 K C 2.121 178.754 176.600 0.055 0.000 1.049 53 K CA 1.811 58.158 56.287 0.101 0.000 0.927 53 K CB -0.172 32.360 32.500 0.053 0.000 0.713 53 K HN 0.724 nan 8.250 nan 0.000 0.443 54 E N 1.116 121.350 120.200 0.056 0.000 2.058 54 E HA -0.213 4.137 4.350 0.000 0.000 0.194 54 E C 1.930 178.561 176.600 0.051 0.000 0.997 54 E CA 1.364 57.791 56.400 0.045 0.000 0.801 54 E CB -0.086 29.638 29.700 0.039 0.000 0.746 54 E HN 0.245 nan 8.360 nan 0.000 0.450 55 I N 0.587 121.192 120.570 0.058 0.000 2.142 55 I HA -0.293 3.877 4.170 0.000 0.000 0.240 55 I C 2.450 178.596 176.117 0.048 0.000 1.078 55 I CA 1.041 62.373 61.300 0.054 0.000 1.343 55 I CB -0.235 37.796 38.000 0.053 0.000 1.046 55 I HN 0.209 nan 8.210 nan 0.000 0.405 56 L N 0.297 121.531 121.223 0.019 0.000 2.083 56 L HA -0.198 4.142 4.340 0.000 0.000 0.209 56 L C 2.418 179.352 176.870 0.106 0.000 1.083 56 L CA 1.426 56.245 54.840 -0.035 0.000 0.752 56 L CB -0.495 41.462 42.059 -0.171 0.000 0.899 56 L HN 0.161 nan 8.230 nan 0.000 0.433 57 K N 0.070 120.515 120.400 0.075 0.000 2.283 57 K HA 0.025 4.345 4.320 0.000 0.000 0.202 57 K C 1.054 177.714 176.600 0.099 0.000 1.048 57 K CA 0.490 56.832 56.287 0.091 0.000 0.948 57 K CB -0.051 32.477 32.500 0.048 0.000 0.742 57 K HN 0.273 nan 8.250 nan 0.000 0.458 61 F N -1.053 118.754 119.950 -0.239 0.000 2.704 61 F HA 0.407 4.934 4.527 0.000 0.000 0.304 61 F C 0.324 176.006 175.800 -0.197 0.000 1.094 61 F CA -0.172 57.633 58.000 -0.324 0.000 1.275 61 F CB 0.593 39.078 39.000 -0.858 0.000 1.073 61 F HN 0.557 nan 8.300 nan 0.000 0.586 62 E N -1.831 118.132 120.200 -0.396 0.000 2.427 62 E HA 0.268 4.618 4.350 0.000 0.000 0.279 62 E C -0.214 176.249 176.600 -0.227 0.000 1.120 62 E CA -0.472 55.806 56.400 -0.203 0.000 0.869 62 E CB 0.620 30.256 29.700 -0.107 0.000 1.393 62 E HN -0.212 nan 8.360 nan 0.000 0.443 63 S N -0.254 115.376 115.700 -0.117 0.000 2.387 63 S HA -0.135 4.336 4.470 0.000 0.000 0.230 63 S C 0.669 175.227 174.600 -0.070 0.000 1.035 63 S CA 1.738 59.888 58.200 -0.083 0.000 1.014 63 S CB -0.323 62.843 63.200 -0.056 0.000 0.836 63 S HN 0.428 nan 8.310 nan 0.000 0.466 64 D N 0.598 120.949 120.400 -0.082 0.000 2.342 64 D HA 0.188 4.829 4.640 0.000 0.000 0.221 64 D C 0.568 176.877 176.300 0.014 0.000 1.101 64 D CA 0.121 54.145 54.000 0.040 0.000 0.837 64 D CB 0.294 41.088 40.800 -0.010 0.000 0.938 64 D HN 0.311 nan 8.370 nan 0.000 0.508 65 G N 1.185 109.702 108.800 -0.472 0.000 2.716 65 G HA2 0.455 4.415 3.960 0.000 0.000 0.333 65 G HA3 0.455 4.415 3.960 0.000 0.000 0.333 65 G C -0.844 173.489 174.900 -0.946 0.000 1.168 65 G CA -0.492 43.709 45.100 -1.497 0.000 1.064 65 G HN 0.055 nan 8.290 nan 0.000 0.479 66 Y N 0.653 120.632 120.300 -0.535 0.000 2.655 66 Y HA 0.813 5.363 4.550 0.000 0.000 0.336 66 Y C -1.547 174.114 175.900 -0.398 0.000 1.154 66 Y CA -2.615 55.279 58.100 -0.343 0.000 1.055 66 Y CB 1.168 39.554 38.460 -0.123 0.000 1.295 66 Y HN 0.193 nan 8.280 nan 0.000 0.465 67 F N 2.277 122.260 119.950 0.055 0.000 2.425 67 F HA 0.689 5.216 4.527 0.000 0.000 0.331 67 F C -0.418 175.310 175.800 -0.120 0.000 1.085 67 F CA -0.907 56.987 58.000 -0.175 0.000 1.028 67 F CB 1.459 40.375 39.000 -0.141 0.000 1.177 67 F HN 0.515 nan 8.300 nan 0.000 0.487 68 F N 0.280 120.252 119.950 0.037 0.000 2.629 68 F HA 0.965 5.492 4.527 0.001 0.000 0.316 68 F C -1.093 174.612 175.800 -0.159 0.000 1.081 68 F CA -1.861 56.031 58.000 -0.180 0.000 0.954 68 F CB 1.211 40.064 39.000 -0.245 0.000 1.337 68 F HN 0.584 nan 8.300 nan 0.000 0.474 69 A N 1.006 123.753 122.820 -0.122 0.000 2.549 69 A HA 0.803 5.123 4.320 0.000 0.000 0.297 69 A C -2.385 174.958 177.584 -0.402 0.000 1.061 69 A CA -0.734 51.190 52.037 -0.188 0.000 0.690 69 A CB 1.047 19.745 19.000 -0.503 0.000 1.287 69 A HN 0.804 nan 8.150 nan 0.000 0.402 70 Y N 0.758 121.097 120.300 0.064 0.000 2.512 70 Y HA 0.482 5.032 4.550 0.000 0.000 0.348 70 Y C 0.217 176.213 175.900 0.159 0.000 0.990 70 Y CA -0.703 57.447 58.100 0.085 0.000 1.033 70 Y CB 1.861 40.383 38.460 0.103 0.000 1.259 70 Y HN 0.901 nan 8.280 nan 0.000 0.461 71 D N -0.866 119.727 120.400 0.321 0.000 2.433 71 D HA 0.119 4.759 4.640 0.000 0.000 0.255 71 D C 0.645 177.124 176.300 0.298 0.000 1.226 71 D CA -0.412 53.799 54.000 0.352 0.000 1.015 71 D CB 0.768 41.754 40.800 0.311 0.000 1.091 71 D HN 0.367 nan 8.370 nan 0.000 0.527 72 S N -1.010 114.841 115.700 0.251 0.000 2.474 72 S HA -0.113 4.357 4.470 0.000 0.000 0.235 72 S C 1.383 176.045 174.600 0.103 0.000 0.997 72 S CA 0.614 58.902 58.200 0.147 0.000 0.949 72 S CB -0.179 63.071 63.200 0.084 0.000 0.766 72 S HN 0.425 nan 8.310 nan 0.000 0.517 73 Q N -0.022 119.836 119.800 0.097 0.000 2.403 73 Q HA 0.240 4.580 4.340 0.000 0.000 0.203 73 Q C 1.441 177.517 176.000 0.127 0.000 0.932 73 Q CA 0.592 56.396 55.803 0.001 0.000 0.945 73 Q CB -0.266 28.474 28.738 0.003 0.000 1.045 73 Q HN 0.582 nan 8.270 nan 0.000 0.511 74 G N 1.108 110.078 108.800 0.283 0.000 2.141 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 74 G C 0.102 175.213 174.900 0.353 0.000 0.982 74 G CA -0.123 45.187 45.100 0.351 0.000 0.662 74 G HN 0.349 nan 8.290 nan 0.000 0.527 75 I N 1.580 122.324 120.570 0.289 0.000 2.396 75 I HA 0.120 4.290 4.170 0.000 0.000 0.289 75 I C 0.948 177.198 176.117 0.221 0.000 1.056 75 I CA -0.579 60.861 61.300 0.232 0.000 1.365 75 I CB 0.784 38.871 38.000 0.146 0.000 1.407 75 I HN 0.199 nan 8.210 nan 0.000 0.509 76 N N 4.897 123.689 118.700 0.153 0.000 2.447 76 N HA -0.041 4.699 4.740 0.000 0.000 0.263 76 N C 0.883 176.281 175.510 -0.186 0.000 1.226 76 N CA 0.435 53.353 53.050 -0.221 0.000 0.906 76 N CB 1.021 39.390 38.487 -0.198 0.000 1.060 76 N HN 0.783 nan 8.380 nan 0.000 0.468 77 T N 0.815 115.166 114.554 -0.337 0.000 2.990 77 T HA 0.194 4.544 4.350 0.000 0.000 0.249 77 T C 0.545 174.990 174.700 -0.426 0.000 1.039 77 T CA 0.050 61.941 62.100 -0.348 0.000 1.036 77 T CB -0.019 68.538 68.868 -0.518 0.000 0.994 77 T HN 0.477 nan 8.240 nan 0.000 0.489 78 L N -1.407 119.548 121.223 -0.447 0.000 2.556 78 L HA 0.742 5.083 4.340 0.000 0.000 0.257 78 L C -1.583 175.212 176.870 -0.126 0.000 0.955 78 L CA -1.065 53.609 54.840 -0.276 0.000 0.850 78 L CB 1.811 43.655 42.059 -0.360 0.000 1.398 78 L HN 0.065 nan 8.230 nan 0.000 0.412 79 H N 1.767 120.792 119.070 -0.075 0.000 3.096 79 H HA 0.599 5.155 4.556 0.001 0.000 0.335 79 H C 0.045 175.403 175.328 0.050 0.000 0.990 79 H CA 0.209 56.281 56.048 0.040 0.000 1.393 79 H CB 2.506 32.293 29.762 0.041 0.000 1.742 79 H HN 1.028 nan 8.280 nan 0.000 0.501 80 A N 5.058 127.886 122.820 0.014 0.000 1.969 80 A HA -0.087 4.233 4.320 0.000 0.000 0.218 80 A C 1.756 179.353 177.584 0.021 0.000 1.169 80 A CA 1.039 53.106 52.037 0.050 0.000 0.635 80 A CB -0.035 19.030 19.000 0.109 0.000 0.810 80 A HN 0.574 nan 8.150 nan 0.000 0.445 81 I N -1.413 119.179 120.570 0.037 0.000 2.494 81 I HA 0.084 4.254 4.170 0.000 0.000 0.250 81 I C 1.196 177.340 176.117 0.044 0.000 1.112 81 I CA 1.122 62.404 61.300 -0.031 0.000 1.438 81 I CB -0.580 37.291 38.000 -0.216 0.000 1.111 81 I HN 0.237 nan 8.210 nan 0.000 0.431 82 K N 2.572 123.051 120.400 0.133 0.000 2.679 82 K HA 0.262 4.582 4.320 0.000 0.000 0.188 82 K C -1.961 174.629 176.600 -0.017 0.000 1.055 82 K CA -1.494 54.752 56.287 -0.068 0.000 1.006 82 K CB 1.495 33.847 32.500 -0.245 0.000 1.317 82 K HN -0.135 nan 8.250 nan 0.000 0.584 83 P HA -0.156 nan 4.420 nan 0.000 0.225 83 P C 1.010 178.310 177.300 0.000 0.000 1.148 83 P CA 0.986 64.105 63.100 0.032 0.000 0.779 83 P CB 0.239 31.952 31.700 0.022 0.000 0.780 84 S N -0.236 115.452 115.700 -0.021 0.000 2.465 84 S HA -0.104 4.367 4.470 0.000 0.000 0.241 84 S C 1.933 176.519 174.600 -0.023 0.000 1.000 84 S CA 0.698 58.883 58.200 -0.025 0.000 0.964 84 S CB -1.570 61.609 63.200 -0.036 0.000 0.763 84 S HN 0.136 nan 8.310 nan 0.000 0.512 85 L N 0.632 121.836 121.223 -0.031 0.000 2.291 85 L HA 0.119 4.459 4.340 0.000 0.000 0.214 85 L C 0.906 177.782 176.870 0.009 0.000 1.120 85 L CA 0.536 55.371 54.840 -0.008 0.000 0.799 85 L CB -0.533 41.512 42.059 -0.023 0.000 0.925 85 L HN 0.362 nan 8.230 nan 0.000 0.446 86 E N 0.265 120.462 120.200 -0.004 0.000 2.417 86 E HA 0.159 4.509 4.350 0.000 0.000 0.261 86 E C 1.075 177.674 176.600 -0.003 0.000 1.000 86 E CA 0.621 57.008 56.400 -0.021 0.000 0.919 86 E CB 0.432 30.114 29.700 -0.029 0.000 0.955 86 E HN 0.311 nan 8.360 nan 0.000 0.455 87 G N 3.257 112.060 108.800 0.004 0.000 2.199 87 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 87 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 87 G C 0.059 174.986 174.900 0.046 0.000 0.982 87 G CA -0.034 45.081 45.100 0.026 0.000 0.632 87 G HN 0.435 nan 8.290 nan 0.000 0.529 88 K N 0.723 121.157 120.400 0.057 0.000 2.174 88 K HA 0.344 4.664 4.320 0.000 0.000 0.275 88 K C -0.211 176.462 176.600 0.122 0.000 1.015 88 K CA -0.712 55.621 56.287 0.076 0.000 0.933 88 K CB 0.728 33.269 32.500 0.070 0.000 1.025 88 K HN 0.115 nan 8.250 nan 0.000 0.463 89 N N 3.782 122.548 118.700 0.111 0.000 2.415 89 N HA 0.072 4.812 4.740 0.000 0.000 0.246 89 N C -0.313 175.286 175.510 0.148 0.000 1.078 89 N CA 0.006 53.139 53.050 0.139 0.000 0.942 89 N CB 0.411 38.961 38.487 0.106 0.000 1.140 89 N HN 0.529 nan 8.380 nan 0.000 0.501 90 L N 3.948 125.283 121.223 0.185 0.000 2.965 90 L HA 0.123 4.464 4.340 0.000 0.000 0.254 90 L C 1.111 178.012 176.870 0.051 0.000 1.220 90 L CA -0.355 54.560 54.840 0.124 0.000 1.023 90 L CB -0.305 41.855 42.059 0.170 0.000 1.355 90 L HN 0.509 nan 8.230 nan 0.000 0.545 91 Y N 1.670 121.966 120.300 -0.006 0.000 2.165 91 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 91 Y C 1.903 177.778 175.900 -0.042 0.000 1.155 91 Y CA 1.847 59.925 58.100 -0.038 0.000 1.164 91 Y CB 0.236 38.690 38.460 -0.009 0.000 0.978 91 Y HN 0.308 nan 8.280 nan 0.000 0.513 92 D N 0.389 120.827 120.400 0.064 0.000 2.349 92 D HA -0.014 4.626 4.640 0.000 0.000 0.224 92 D C 0.381 176.650 176.300 -0.052 0.000 1.029 92 D CA 0.210 54.211 54.000 0.001 0.000 0.879 92 D CB -0.439 40.398 40.800 0.061 0.000 0.906 92 D HN 0.308 nan 8.370 nan 0.000 0.528 93 L N 1.198 122.381 121.223 -0.067 0.000 2.499 93 L HA 0.029 4.369 4.340 0.000 0.000 0.273 93 L C -0.063 176.766 176.870 -0.068 0.000 1.195 93 L CA 0.325 55.133 54.840 -0.052 0.000 0.882 93 L CB 0.301 42.347 42.059 -0.022 0.000 1.133 93 L HN -0.303 nan 8.230 nan 0.000 0.483 94 K N 3.483 123.858 120.400 -0.042 0.000 2.259 94 K HA 0.310 4.630 4.320 0.000 0.000 0.252 94 K C -0.822 175.776 176.600 -0.003 0.000 0.936 94 K CA -0.923 55.349 56.287 -0.025 0.000 0.810 94 K CB 1.515 34.004 32.500 -0.019 0.000 1.143 94 K HN 0.695 nan 8.250 nan 0.000 0.427 95 D N 0.672 121.098 120.400 0.044 0.000 2.398 95 D HA -0.097 4.543 4.640 0.000 0.000 0.264 95 D C 0.865 177.191 176.300 0.043 0.000 1.263 95 D CA -0.142 53.901 54.000 0.071 0.000 1.037 95 D CB 0.416 41.331 40.800 0.192 0.000 1.101 95 D HN 0.670 nan 8.370 nan 0.000 0.551 96 E N -0.913 119.315 120.200 0.048 0.000 2.333 96 E HA -0.195 4.156 4.350 0.000 0.000 0.198 96 E C 0.381 177.003 176.600 0.036 0.000 1.007 96 E CA 0.699 57.117 56.400 0.030 0.000 0.845 96 E CB -0.400 29.318 29.700 0.030 0.000 0.766 96 E HN 0.286 nan 8.360 nan 0.000 0.507 97 N N 0.321 119.054 118.700 0.055 0.000 2.230 97 N HA 0.091 4.832 4.740 0.000 0.000 0.202 97 N C 0.747 176.282 175.510 0.042 0.000 1.119 97 N CA 0.749 53.828 53.050 0.048 0.000 0.851 97 N CB 1.295 39.819 38.487 0.061 0.000 0.990 97 N HN 0.412 nan 8.380 nan 0.000 0.497 98 G N 0.301 109.122 108.800 0.036 0.000 2.143 98 G HA2 -0.272 3.689 3.960 0.000 0.000 0.249 98 G HA3 -0.272 3.689 3.960 0.000 0.000 0.249 98 G C 0.002 174.916 174.900 0.024 0.000 0.981 98 G CA 0.066 45.179 45.100 0.022 0.000 0.665 98 G HN 0.190 nan 8.290 nan 0.000 0.528 99 V N 1.173 121.116 119.914 0.049 0.000 2.479 99 V HA 0.508 4.628 4.120 0.000 0.000 0.281 99 V C 1.170 177.260 176.094 -0.008 0.000 1.031 99 V CA 0.252 62.581 62.300 0.049 0.000 1.038 99 V CB 1.183 33.081 31.823 0.126 0.000 0.981 99 V HN 1.134 nan 8.190 nan 0.000 0.478 100 A N 5.588 128.372 122.820 -0.059 0.000 2.666 100 A HA 0.370 4.690 4.320 0.000 0.000 0.301 100 A C 1.125 178.579 177.584 -0.216 0.000 1.470 100 A CA -0.269 51.683 52.037 -0.141 0.000 1.159 100 A CB 0.021 18.917 19.000 -0.172 0.000 1.116 100 A HN 0.734 nan 8.150 nan 0.000 0.548 101 V N 3.000 122.769 119.914 -0.242 0.000 2.295 101 V HA -0.220 3.901 4.120 0.000 0.000 0.246 101 V C 2.169 177.931 176.094 -0.554 0.000 1.049 101 V CA 1.945 63.978 62.300 -0.445 0.000 1.024 101 V CB -0.644 30.898 31.823 -0.469 0.000 0.648 101 V HN 0.838 nan 8.190 nan 0.000 0.447 102 I N 0.732 120.982 120.570 -0.532 0.000 2.233 102 I HA -0.073 4.097 4.170 0.000 0.000 0.243 102 I C 2.588 178.416 176.117 -0.481 0.000 1.093 102 I CA 1.359 62.279 61.300 -0.633 0.000 1.380 102 I CB -1.469 36.134 38.000 -0.661 0.000 1.067 102 I HN 0.203 nan 8.210 nan 0.000 0.413 103 A N 0.448 122.913 122.820 -0.592 0.000 1.933 103 A HA -0.103 4.217 4.320 0.000 0.000 0.218 103 A C 2.482 179.907 177.584 -0.264 0.000 1.175 103 A CA 1.864 53.561 52.037 -0.567 0.000 0.628 103 A CB -1.441 17.060 19.000 -0.832 0.000 0.814 103 A HN 0.438 nan 8.150 nan 0.000 0.444 104 G N -0.357 108.291 108.800 -0.253 0.000 2.408 104 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 104 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 104 G C 1.546 176.373 174.900 -0.122 0.000 1.150 104 G CA 0.986 45.999 45.100 -0.146 0.000 0.776 104 G HN 0.433 nan 8.290 nan 0.000 0.542 105 L N -0.029 121.080 121.223 -0.189 0.000 2.093 105 L HA 0.061 4.401 4.340 0.000 0.000 0.208 105 L C 2.807 179.634 176.870 -0.072 0.000 1.085 105 L CA 0.473 55.240 54.840 -0.121 0.000 0.755 105 L CB -0.283 41.687 42.059 -0.148 0.000 0.904 105 L HN 0.184 nan 8.230 nan 0.000 0.435 106 I N -0.124 120.398 120.570 -0.079 0.000 2.142 106 I HA -0.309 3.861 4.170 0.000 0.000 0.240 106 I C 2.102 178.182 176.117 -0.062 0.000 1.078 106 I CA 1.334 62.614 61.300 -0.034 0.000 1.343 106 I CB -0.373 37.642 38.000 0.024 0.000 1.046 106 I HN 0.257 nan 8.210 nan 0.000 0.405 107 D N 0.988 121.359 120.400 -0.049 0.000 2.117 107 D HA -0.138 4.502 4.640 0.000 0.000 0.197 107 D C 2.264 178.544 176.300 -0.034 0.000 0.987 107 D CA 1.543 55.521 54.000 -0.037 0.000 0.829 107 D CB -0.290 40.499 40.800 -0.018 0.000 0.961 107 D HN 0.344 nan 8.370 nan 0.000 0.460 108 A N 0.956 123.758 122.820 -0.030 0.000 1.908 108 A HA -0.205 4.115 4.320 0.000 0.000 0.218 108 A C 2.342 179.897 177.584 -0.049 0.000 1.181 108 A CA 2.653 54.680 52.037 -0.016 0.000 0.627 108 A CB -0.734 18.263 19.000 -0.005 0.000 0.818 108 A HN 0.346 nan 8.150 nan 0.000 0.445 109 S N -1.012 114.640 115.700 -0.079 0.000 2.406 109 S HA -0.158 4.313 4.470 0.000 0.000 0.228 109 S C 1.894 176.467 174.600 -0.045 0.000 1.020 109 S CA 1.351 59.498 58.200 -0.088 0.000 0.965 109 S CB -0.303 62.862 63.200 -0.058 0.000 0.798 109 S HN 0.696 nan 8.310 nan 0.000 0.488 110 Q N 0.515 120.266 119.800 -0.081 0.000 2.226 110 Q HA 0.244 4.584 4.340 0.000 0.000 0.199 110 Q C 1.688 177.666 176.000 -0.038 0.000 0.945 110 Q CA 0.666 56.410 55.803 -0.098 0.000 0.861 110 Q CB 0.128 28.734 28.738 -0.221 0.000 0.953 110 Q HN 0.511 nan 8.270 nan 0.000 0.490 111 K N -0.530 119.853 120.400 -0.028 0.000 2.373 111 K HA 0.237 4.558 4.320 0.000 0.000 0.200 111 K C 0.440 177.049 176.600 0.015 0.000 1.054 111 K CA 0.228 56.513 56.287 -0.004 0.000 1.065 111 K CB 1.634 34.132 32.500 -0.004 0.000 0.886 111 K HN 0.079 nan 8.250 nan 0.000 0.546 112 G N 1.312 110.123 108.800 0.018 0.000 3.247 112 G HA2 0.048 4.009 3.960 0.000 0.000 0.226 112 G HA3 0.048 4.009 3.960 0.000 0.000 0.226 112 G C -0.659 174.279 174.900 0.063 0.000 1.220 112 G CA -0.314 44.813 45.100 0.045 0.000 0.875 112 G HN 0.086 nan 8.290 nan 0.000 0.606 113 D N -1.529 118.937 120.400 0.112 0.000 2.328 113 D HA 0.276 4.916 4.640 0.000 0.000 0.221 113 D C 1.541 177.932 176.300 0.152 0.000 1.072 113 D CA 0.875 54.980 54.000 0.175 0.000 0.850 113 D CB 0.089 41.047 40.800 0.263 0.000 0.922 113 D HN 1.369 nan 8.370 nan 0.000 0.516 114 G N -0.698 108.104 108.800 0.004 0.000 2.241 114 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 114 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 114 G C -0.048 174.694 174.900 -0.263 0.000 0.998 114 G CA 0.065 45.008 45.100 -0.262 0.000 0.621 114 G HN 0.304 nan 8.290 nan 0.000 0.519 115 F N -0.097 119.941 119.950 0.147 0.000 2.397 115 F HA 0.841 5.368 4.527 0.000 0.000 0.331 115 F C 0.283 176.115 175.800 0.054 0.000 1.090 115 F CA -1.064 57.002 58.000 0.111 0.000 1.065 115 F CB 1.866 40.889 39.000 0.039 0.000 1.184 115 F HN 0.150 nan 8.300 nan 0.000 0.499 116 L N 3.199 124.567 121.223 0.243 0.000 2.526 116 L HA 0.470 4.810 4.340 0.000 0.000 0.263 116 L C -1.833 175.175 176.870 0.230 0.000 0.943 116 L CA -0.595 54.391 54.840 0.243 0.000 0.859 116 L CB 1.206 43.414 42.059 0.249 0.000 1.313 116 L HN 0.423 nan 8.230 nan 0.000 0.406 117 Y N 5.513 125.963 120.300 0.250 0.000 2.304 117 Y HA 0.644 5.194 4.550 0.000 0.000 0.328 117 Y C -0.063 176.010 175.900 0.287 0.000 1.123 117 Y CA 0.301 58.487 58.100 0.144 0.000 1.218 117 Y CB 0.987 39.493 38.460 0.076 0.000 1.207 117 Y HN 0.540 nan 8.280 nan 0.000 0.495 118 F N -1.776 118.298 119.950 0.207 0.000 2.858 118 F HA 0.694 5.221 4.527 0.000 0.000 0.319 118 F C -1.244 174.670 175.800 0.190 0.000 1.166 118 F CA -1.323 56.777 58.000 0.168 0.000 0.899 118 F CB 0.828 39.910 39.000 0.135 0.000 1.332 118 F HN 0.129 nan 8.300 nan 0.000 0.461 119 S N 1.466 117.403 115.700 0.396 0.000 2.549 119 S HA 0.581 5.051 4.470 0.000 0.000 0.297 119 S C -1.752 173.189 174.600 0.568 0.000 1.115 119 S CA -0.468 57.918 58.200 0.310 0.000 1.059 119 S CB 1.422 64.749 63.200 0.212 0.000 1.046 119 S HN 0.679 nan 8.310 nan 0.000 0.506 120 W N 2.758 124.228 121.300 0.285 0.000 3.146 120 W HA 0.206 4.867 4.660 0.001 0.000 0.319 120 W C -0.702 176.049 176.519 0.386 0.000 1.258 120 W CA -0.483 57.091 57.345 0.381 0.000 1.189 120 W CB 0.798 30.565 29.460 0.511 0.000 1.412 120 W HN 0.749 nan 8.180 nan 0.000 0.567 121 H N 3.926 123.026 119.070 0.049 0.000 3.140 121 H HA -0.066 4.490 4.556 0.000 0.000 0.316 121 H C -0.785 174.771 175.328 0.380 0.000 0.986 121 H CA 1.296 57.428 56.048 0.141 0.000 1.397 121 H CB 0.857 30.627 29.762 0.014 0.000 1.377 121 H HN 0.253 nan 8.280 nan 0.000 0.585 122 K N 7.199 127.374 120.400 -0.376 0.000 2.367 122 K HA 0.238 4.558 4.320 0.000 0.000 0.263 122 K C -2.102 174.086 176.600 -0.686 0.000 1.000 122 K CA -2.042 53.866 56.287 -0.631 0.000 0.891 122 K CB 1.431 33.482 32.500 -0.748 0.000 1.117 122 K HN 0.354 nan 8.250 nan 0.000 0.443 123 P HA -0.232 nan 4.420 nan 0.000 0.216 123 P C 0.916 178.101 177.300 -0.193 0.000 1.157 123 P CA 1.766 64.750 63.100 -0.193 0.000 0.880 123 P CB 0.098 31.781 31.700 -0.028 0.000 0.791 124 T N -3.200 111.231 114.554 -0.205 0.000 3.051 124 T HA -0.065 4.285 4.350 0.000 0.000 0.269 124 T C 1.403 176.023 174.700 -0.133 0.000 1.127 124 T CA 0.965 62.981 62.100 -0.139 0.000 1.107 124 T CB -1.058 67.739 68.868 -0.120 0.000 0.898 124 T HN 0.320 nan 8.240 nan 0.000 0.517 125 I N -3.215 117.244 120.570 -0.185 0.000 4.338 125 I HA 0.455 4.626 4.170 0.000 0.000 0.329 125 I C 0.218 176.255 176.117 -0.134 0.000 1.378 125 I CA -0.622 60.596 61.300 -0.137 0.000 1.170 125 I CB -0.254 37.671 38.000 -0.125 0.000 1.206 125 I HN 0.015 nan 8.210 nan 0.000 0.432 126 N N 2.656 121.238 118.700 -0.197 0.000 2.699 126 N HA -0.203 4.538 4.740 0.000 0.000 0.256 126 N C -0.562 174.912 175.510 -0.059 0.000 0.993 126 N CA 0.991 53.978 53.050 -0.105 0.000 0.759 126 N CB -0.775 37.743 38.487 0.052 0.000 0.906 126 N HN 0.853 nan 8.380 nan 0.000 0.541 127 A N 0.144 122.869 122.820 -0.159 0.000 2.608 127 A HA 0.565 4.885 4.320 0.000 0.000 0.292 127 A C -0.897 176.653 177.584 -0.057 0.000 1.066 127 A CA -0.814 51.190 52.037 -0.054 0.000 0.676 127 A CB 0.976 19.948 19.000 -0.046 0.000 1.277 127 A HN 0.166 nan 8.150 nan 0.000 0.413 128 Q N 0.027 119.829 119.800 0.004 0.000 2.361 128 Q HA 0.489 4.829 4.340 0.000 0.000 0.276 128 Q C 0.059 176.103 176.000 0.072 0.000 1.022 128 Q CA 0.839 56.674 55.803 0.053 0.000 0.898 128 Q CB 1.175 29.939 28.738 0.043 0.000 1.246 128 Q HN 1.309 nan 8.270 nan 0.000 0.410 129 A N 3.592 126.511 122.820 0.165 0.000 2.594 129 A HA 0.656 4.976 4.320 0.000 0.000 0.295 129 A C -2.613 175.122 177.584 0.252 0.000 1.071 129 A CA -1.472 50.675 52.037 0.184 0.000 0.685 129 A CB 1.631 20.725 19.000 0.157 0.000 1.285 129 A HN 0.450 nan 8.150 nan 0.000 0.405 130 P HA 0.277 nan 4.420 nan 0.000 0.268 130 P C -0.874 176.456 177.300 0.051 0.000 1.204 130 P CA 0.215 63.382 63.100 0.111 0.000 0.768 130 P CB 0.830 32.586 31.700 0.092 0.000 0.842 131 K N 2.376 122.671 120.400 -0.176 0.000 2.477 131 K HA 0.540 4.861 4.320 0.000 0.000 0.255 131 K C -1.656 174.675 176.600 -0.449 0.000 0.952 131 K CA -1.058 54.927 56.287 -0.503 0.000 0.826 131 K CB 1.529 33.458 32.500 -0.951 0.000 1.331 131 K HN 0.251 nan 8.250 nan 0.000 0.437 132 L N 2.622 123.609 121.223 -0.393 0.000 2.294 132 L HA 0.576 4.916 4.340 0.000 0.000 0.283 132 L C -0.431 176.309 176.870 -0.217 0.000 1.015 132 L CA 0.118 54.735 54.840 -0.371 0.000 0.831 132 L CB 1.187 43.041 42.059 -0.341 0.000 1.217 132 L HN 0.698 nan 8.230 nan 0.000 0.420 133 G N 3.348 112.103 108.800 -0.075 0.000 2.437 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.319 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.319 133 G C -2.016 173.037 174.900 0.256 0.000 1.158 133 G CA -0.287 44.940 45.100 0.212 0.000 0.899 133 G HN 0.591 nan 8.290 nan 0.000 0.502 134 Y N 0.482 120.785 120.300 0.005 0.000 2.396 134 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 134 Y C -0.467 175.328 175.900 -0.174 0.000 1.034 134 Y CA -1.104 56.832 58.100 -0.273 0.000 1.057 134 Y CB 1.639 39.847 38.460 -0.419 0.000 1.220 134 Y HN 0.834 nan 8.280 nan 0.000 0.440 135 A N 5.162 127.455 122.820 -0.879 0.000 2.435 135 A HA 0.801 5.121 4.320 0.000 0.000 0.304 135 A C -1.361 175.803 177.584 -0.700 0.000 1.064 135 A CA -0.795 50.891 52.037 -0.586 0.000 0.727 135 A CB 1.560 20.457 19.000 -0.172 0.000 1.284 135 A HN 0.768 nan 8.150 nan 0.000 0.415 136 E N 0.207 120.173 120.200 -0.390 0.000 2.256 136 E HA 0.357 4.707 4.350 0.000 0.000 0.267 136 E C -1.908 174.696 176.600 0.007 0.000 0.892 136 E CA -0.632 55.646 56.400 -0.204 0.000 0.775 136 E CB 2.419 32.021 29.700 -0.164 0.000 1.207 136 E HN 0.591 nan 8.360 nan 0.000 0.420 137 Y N 2.739 122.993 120.300 -0.077 0.000 2.327 137 Y HA 0.313 4.864 4.550 0.000 0.000 0.336 137 Y C -0.998 174.897 175.900 -0.008 0.000 1.035 137 Y CA -0.722 57.376 58.100 -0.003 0.000 1.165 137 Y CB 0.483 38.951 38.460 0.014 0.000 1.181 137 Y HN 0.392 nan 8.280 nan 0.000 0.494 138 L N 7.382 128.347 121.223 -0.430 0.000 2.321 138 L HA 0.221 4.561 4.340 0.000 0.000 0.272 138 L C 1.299 177.808 176.870 -0.601 0.000 1.050 138 L CA -0.317 54.254 54.840 -0.449 0.000 0.893 138 L CB 1.196 43.038 42.059 -0.363 0.000 1.272 138 L HN 0.700 nan 8.230 nan 0.000 0.435 139 Q N 3.190 122.600 119.800 -0.650 0.000 2.167 139 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 139 Q C 1.668 177.529 176.000 -0.232 0.000 0.970 139 Q CA 1.632 57.072 55.803 -0.606 0.000 0.855 139 Q CB 0.198 28.791 28.738 -0.241 0.000 0.911 139 Q HN 0.663 nan 8.270 nan 0.000 0.438 140 K N -0.819 119.455 120.400 -0.209 0.000 2.103 140 K HA -0.145 4.175 4.320 0.000 0.000 0.207 140 K C 1.136 177.691 176.600 -0.076 0.000 1.048 140 K CA 1.417 57.530 56.287 -0.290 0.000 0.930 140 K CB -0.038 31.986 32.500 -0.793 0.000 0.716 140 K HN 0.280 nan 8.250 nan 0.000 0.444 141 W N 0.994 122.143 121.300 -0.252 0.000 3.220 141 W HA 0.148 4.809 4.660 0.000 0.000 0.328 141 W C -0.164 176.221 176.519 -0.222 0.000 1.205 141 W CA -0.371 56.727 57.345 -0.412 0.000 1.773 141 W CB -0.460 28.425 29.460 -0.957 0.000 1.086 141 W HN 0.228 nan 8.180 nan 0.000 0.622 142 D N -0.553 119.926 120.400 0.131 0.000 2.689 142 D HA -0.220 4.420 4.640 0.000 0.000 0.237 142 D C -0.750 175.901 176.300 0.586 0.000 1.148 142 D CA 0.808 55.009 54.000 0.335 0.000 0.656 142 D CB -1.037 39.971 40.800 0.347 0.000 1.050 142 D HN -0.087 nan 8.370 nan 0.000 0.426 143 W N 0.261 121.687 121.300 0.210 0.000 2.376 143 W HA 0.533 5.193 4.660 0.000 0.000 0.312 143 W C -0.222 176.456 176.519 0.264 0.000 1.060 143 W CA -1.048 56.434 57.345 0.228 0.000 1.221 143 W CB 1.120 30.694 29.460 0.190 0.000 1.281 143 W HN -0.158 nan 8.180 nan 0.000 0.456 144 V N 6.592 126.821 119.914 0.524 0.000 2.339 144 V HA 0.082 4.202 4.120 0.000 0.000 0.261 144 V C -0.123 176.118 176.094 0.245 0.000 1.058 144 V CA -0.622 61.909 62.300 0.384 0.000 0.897 144 V CB 0.166 32.177 31.823 0.314 0.000 1.052 144 V HN 0.283 nan 8.190 nan 0.000 0.480 145 L N 5.696 126.998 121.223 0.132 0.000 2.275 145 L HA 0.900 5.241 4.340 0.000 0.000 0.288 145 L C 0.404 177.175 176.870 -0.166 0.000 1.046 145 L CA 0.556 55.387 54.840 -0.016 0.000 0.805 145 L CB 1.071 43.127 42.059 -0.005 0.000 1.193 145 L HN 0.588 nan 8.230 nan 0.000 0.426 146 G N 2.042 110.532 108.800 -0.516 0.000 2.642 146 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 146 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 146 G C -1.309 172.873 174.900 -1.198 0.000 1.341 146 G CA -0.060 44.526 45.100 -0.857 0.000 0.916 146 G HN 0.732 nan 8.290 nan 0.000 0.474 147 T N -1.960 112.212 114.554 -0.637 0.000 2.618 147 T HA 0.858 5.208 4.350 0.000 0.000 0.293 147 T C -0.398 174.245 174.700 -0.095 0.000 1.093 147 T CA 0.374 62.184 62.100 -0.483 0.000 1.061 147 T CB 1.455 70.019 68.868 -0.507 0.000 1.498 147 T HN 1.920 nan 8.240 nan 0.000 0.494 148 G N 0.135 108.895 108.800 -0.067 0.000 2.523 148 G HA2 0.607 4.568 3.960 0.000 0.000 0.291 148 G HA3 0.607 4.568 3.960 0.000 0.000 0.291 148 G C -2.108 172.789 174.900 -0.004 0.000 1.450 148 G CA -0.616 44.449 45.100 -0.059 0.000 0.790 148 G HN 0.780 nan 8.290 nan 0.000 0.496 149 I N 0.055 120.581 120.570 -0.074 0.000 2.569 149 I HA 0.389 4.559 4.170 0.000 0.000 0.296 149 I C -0.913 175.101 176.117 -0.172 0.000 1.028 149 I CA -0.941 60.375 61.300 0.026 0.000 1.082 149 I CB 2.240 40.316 38.000 0.127 0.000 1.264 149 I HN 0.460 nan 8.210 nan 0.000 0.429 150 Y N 5.180 125.512 120.300 0.053 0.000 2.304 150 Y HA 0.278 4.828 4.550 0.000 0.000 0.328 150 Y C 1.283 177.208 175.900 0.042 0.000 1.123 150 Y CA -0.379 57.740 58.100 0.032 0.000 1.218 150 Y CB 0.920 39.402 38.460 0.037 0.000 1.207 150 Y HN 0.430 nan 8.280 nan 0.000 0.495 151 I N -1.668 118.989 120.570 0.145 0.000 4.082 151 I HA 0.119 4.290 4.170 0.000 0.000 0.337 151 I C 0.844 177.022 176.117 0.101 0.000 1.352 151 I CA -0.092 61.275 61.300 0.111 0.000 1.097 151 I CB 0.132 38.197 38.000 0.110 0.000 1.048 151 I HN 0.505 nan 8.210 nan 0.000 0.393 152 D N 2.571 123.044 120.400 0.121 0.000 2.228 152 D HA -0.305 4.335 4.640 0.000 0.000 0.203 152 D C 1.284 177.619 176.300 0.059 0.000 0.988 152 D CA 2.047 56.097 54.000 0.084 0.000 0.864 152 D CB -0.584 40.266 40.800 0.083 0.000 0.928 152 D HN 0.662 nan 8.370 nan 0.000 0.469 153 D N 1.108 121.546 120.400 0.064 0.000 2.084 153 D HA -0.161 4.479 4.640 0.000 0.000 0.194 153 D C 2.265 178.588 176.300 0.037 0.000 0.990 153 D CA 0.784 54.812 54.000 0.046 0.000 0.826 153 D CB -0.683 40.148 40.800 0.051 0.000 0.971 153 D HN 0.346 nan 8.370 nan 0.000 0.453 154 I N 0.718 121.313 120.570 0.042 0.000 2.058 154 I HA -0.200 3.970 4.170 0.000 0.000 0.235 154 I C 1.454 177.585 176.117 0.023 0.000 1.053 154 I CA 1.248 62.567 61.300 0.031 0.000 1.313 154 I CB -0.668 37.353 38.000 0.036 0.000 1.039 154 I HN 0.081 nan 8.210 nan 0.000 0.396 155 D N 0.000 120.416 120.400 0.027 0.000 6.856 155 D HA 0.000 4.640 4.640 0.000 0.000 0.175 155 D CA 0.000 54.011 54.000 0.018 0.000 0.868 155 D CB 0.000 40.811 40.800 0.018 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683