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 2dd5_1_I DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.618 176.600 0.030 0.000 1.382 23 E CA 0.000 56.413 56.400 0.022 0.000 0.976 23 E CB 0.000 29.714 29.700 0.023 0.000 0.812 24 V N 2.658 122.588 119.914 0.027 0.000 2.572 24 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 24 V C 0.753 176.869 176.094 0.036 0.000 1.039 24 V CA 0.524 62.844 62.300 0.034 0.000 1.055 24 V CB 1.066 32.904 31.823 0.026 0.000 0.969 24 V HN 0.383 nan 8.190 nan 0.000 0.482 25 S N 2.963 118.700 115.700 0.061 0.000 2.669 25 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 25 S C 0.756 175.365 174.600 0.016 0.000 1.225 25 S CA -0.677 57.561 58.200 0.064 0.000 0.991 25 S CB 1.144 64.445 63.200 0.167 0.000 0.987 25 S HN 0.693 nan 8.310 nan 0.000 0.552 26 D N 0.167 120.511 120.400 -0.093 0.000 2.218 26 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 26 D C 1.369 177.559 176.300 -0.184 0.000 0.976 26 D CA 1.208 55.093 54.000 -0.192 0.000 0.853 26 D CB -0.242 40.357 40.800 -0.336 0.000 0.939 26 D HN 0.570 nan 8.370 nan 0.000 0.481 27 F N 1.642 121.600 119.950 0.014 0.000 2.146 27 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 27 F C 2.477 178.288 175.800 0.018 0.000 1.096 27 F CA 0.791 58.801 58.000 0.017 0.000 1.275 27 F CB -0.454 38.556 39.000 0.018 0.000 1.008 27 F HN -0.088 nan 8.300 nan 0.000 0.480 28 E N 0.317 120.638 120.200 0.203 0.000 2.106 28 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 28 E C 2.309 178.952 176.600 0.072 0.000 0.984 28 E CA 1.172 57.645 56.400 0.121 0.000 0.806 28 E CB -0.265 29.493 29.700 0.097 0.000 0.750 28 E HN 0.389 nan 8.360 nan 0.000 0.458 29 I N 0.753 121.350 120.570 0.046 0.000 2.179 29 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 29 I C 2.417 178.546 176.117 0.020 0.000 1.088 29 I CA 0.693 62.003 61.300 0.018 0.000 1.357 29 I CB -0.131 37.864 38.000 -0.007 0.000 1.051 29 I HN 0.149 nan 8.210 nan 0.000 0.409 30 L N 0.684 121.922 121.223 0.024 0.000 2.093 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 30 L C 2.436 179.337 176.870 0.052 0.000 1.085 30 L CA 1.822 56.679 54.840 0.030 0.000 0.755 30 L CB -0.818 41.259 42.059 0.030 0.000 0.904 30 L HN 0.211 nan 8.230 nan 0.000 0.435 31 E N -0.318 119.929 120.200 0.078 0.000 2.051 31 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 31 E C 2.115 178.743 176.600 0.047 0.000 0.991 31 E CA 1.807 58.255 56.400 0.079 0.000 0.799 31 E CB -0.181 29.577 29.700 0.098 0.000 0.748 31 E HN 0.568 nan 8.360 nan 0.000 0.449 32 M N 0.011 119.631 119.600 0.033 0.000 2.117 32 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 32 M C 2.426 178.724 176.300 -0.004 0.000 1.065 32 M CA 1.625 56.931 55.300 0.009 0.000 1.114 32 M CB -0.292 32.313 32.600 0.009 0.000 1.361 32 M HN 0.129 nan 8.290 nan 0.000 0.408 33 A N -0.120 122.701 122.820 0.002 0.000 1.865 33 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 33 A C 2.201 179.778 177.584 -0.013 0.000 1.191 33 A CA 1.924 53.956 52.037 -0.008 0.000 0.623 33 A CB -1.108 17.890 19.000 -0.003 0.000 0.826 33 A HN 0.302 nan 8.150 nan 0.000 0.444 34 V N -0.013 119.905 119.914 0.006 0.000 2.295 34 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 34 V C 2.685 178.776 176.094 -0.004 0.000 1.049 34 V CA 2.438 64.746 62.300 0.013 0.000 1.024 34 V CB -0.841 31.012 31.823 0.049 0.000 0.648 34 V HN 0.697 nan 8.190 nan 0.000 0.447 35 R N 0.106 120.608 120.500 0.005 0.000 2.073 35 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 35 R C 2.311 178.534 176.300 -0.129 0.000 1.134 35 R CA 2.017 58.101 56.100 -0.026 0.000 0.952 35 R CB -0.280 29.980 30.300 -0.068 0.000 0.850 35 R HN 0.612 nan 8.270 nan 0.000 0.433 36 E N 0.360 120.504 120.200 -0.094 0.000 2.077 36 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 36 E C 2.130 178.655 176.600 -0.125 0.000 0.989 36 E CA 1.444 57.783 56.400 -0.101 0.000 0.800 36 E CB -0.114 29.549 29.700 -0.062 0.000 0.746 36 E HN 0.383 nan 8.360 nan 0.000 0.452 37 L N 0.567 121.727 121.223 -0.105 0.000 2.046 37 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 37 L C 2.627 179.398 176.870 -0.165 0.000 1.077 37 L CA 1.019 55.797 54.840 -0.105 0.000 0.747 37 L CB -0.479 41.540 42.059 -0.067 0.000 0.896 37 L HN 0.139 nan 8.230 nan 0.000 0.432 38 A N 0.236 122.914 122.820 -0.236 0.000 1.908 38 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 38 A C 2.196 179.460 177.584 -0.533 0.000 1.181 38 A CA 1.654 53.456 52.037 -0.393 0.000 0.627 38 A CB -0.670 17.996 19.000 -0.557 0.000 0.818 38 A HN 0.381 nan 8.150 nan 0.000 0.445 39 I N -0.422 119.826 120.570 -0.535 0.000 2.252 39 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 39 I C 2.434 178.425 176.117 -0.209 0.000 1.102 39 I CA 1.413 62.475 61.300 -0.396 0.000 1.385 39 I CB -0.486 37.350 38.000 -0.272 0.000 1.064 39 I HN 0.437 nan 8.210 nan 0.000 0.414 40 E N 0.943 121.046 120.200 -0.162 0.000 2.077 40 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 40 E C 1.595 178.140 176.600 -0.091 0.000 0.989 40 E CA 0.879 57.218 56.400 -0.102 0.000 0.800 40 E CB -0.075 29.576 29.700 -0.081 0.000 0.746 40 E HN 0.314 nan 8.360 nan 0.000 0.452 41 K N -0.143 120.191 120.400 -0.110 0.000 2.487 41 K HA 0.043 4.363 4.320 -0.000 0.000 0.192 41 K C 0.993 177.546 176.600 -0.079 0.000 1.027 41 K CA 0.668 56.905 56.287 -0.083 0.000 1.054 41 K CB 0.384 32.837 32.500 -0.078 0.000 0.824 41 K HN 0.305 nan 8.250 nan 0.000 0.510 42 G N 1.873 110.611 108.800 -0.103 0.000 2.198 42 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 42 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 42 G C 0.754 175.621 174.900 -0.054 0.000 1.025 42 G CA 0.413 45.471 45.100 -0.071 0.000 0.769 42 G HN 0.336 nan 8.290 nan 0.000 0.507 43 L N -1.733 119.424 121.223 -0.110 0.000 2.156 43 L HA 0.335 4.675 4.340 -0.000 0.000 0.208 43 L C 1.273 178.211 176.870 0.113 0.000 1.095 43 L CA 1.376 56.203 54.840 -0.023 0.000 0.770 43 L CB -0.289 41.741 42.059 -0.048 0.000 0.914 43 L HN 0.634 nan 8.230 nan 0.000 0.439 44 F N -2.732 117.229 119.950 0.018 0.000 2.719 44 F HA 0.531 5.058 4.527 -0.000 0.000 0.309 44 F C -0.370 175.451 175.800 0.036 0.000 1.138 44 F CA -1.685 56.334 58.000 0.031 0.000 0.943 44 F CB 0.514 39.535 39.000 0.036 0.000 1.304 44 F HN -0.169 nan 8.300 nan 0.000 0.445 45 S N 1.092 117.008 115.700 0.360 0.000 2.693 45 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 45 S C 0.931 175.730 174.600 0.333 0.000 1.192 45 S CA -0.270 58.065 58.200 0.224 0.000 0.994 45 S CB 1.375 64.663 63.200 0.148 0.000 1.012 45 S HN 1.496 nan 8.310 nan 0.000 0.550 46 A N 0.320 123.253 122.820 0.188 0.000 1.972 46 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 46 A C 2.045 179.756 177.584 0.213 0.000 1.169 46 A CA 1.835 53.988 52.037 0.193 0.000 0.635 46 A CB -1.122 17.936 19.000 0.097 0.000 0.810 46 A HN 0.938 nan 8.150 nan 0.000 0.446 47 E N 0.858 121.157 120.200 0.165 0.000 2.047 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 47 E C 1.363 178.053 176.600 0.149 0.000 0.987 47 E CA 1.643 58.122 56.400 0.132 0.000 0.799 47 E CB -0.303 29.454 29.700 0.095 0.000 0.752 47 E HN 0.533 nan 8.360 nan 0.000 0.449 48 D N -0.425 120.083 120.400 0.181 0.000 2.123 48 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 48 D C 1.875 178.250 176.300 0.125 0.000 0.992 48 D CA 1.290 55.378 54.000 0.147 0.000 0.833 48 D CB -0.521 40.374 40.800 0.160 0.000 0.954 48 D HN 0.389 nan 8.370 nan 0.000 0.455 49 H N 1.206 120.317 119.070 0.069 0.000 2.353 49 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 49 H C 2.095 177.475 175.328 0.087 0.000 1.090 49 H CA 1.281 57.344 56.048 0.024 0.000 1.327 49 H CB 0.294 30.137 29.762 0.136 0.000 1.383 49 H HN 0.072 nan 8.280 nan 0.000 0.508 50 R N -0.182 120.441 120.500 0.205 0.000 2.092 50 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 50 R C 2.563 178.901 176.300 0.064 0.000 1.119 50 R CA 1.030 57.210 56.100 0.134 0.000 0.970 50 R CB -0.110 30.268 30.300 0.130 0.000 0.864 50 R HN 0.132 nan 8.270 nan 0.000 0.440 51 V N 0.349 120.300 119.914 0.061 0.000 2.295 51 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 51 V C 2.010 178.080 176.094 -0.039 0.000 1.049 51 V CA 1.515 63.822 62.300 0.011 0.000 1.024 51 V CB -0.522 31.310 31.823 0.016 0.000 0.648 51 V HN 0.539 nan 8.190 nan 0.000 0.447 52 W N 1.037 122.255 121.300 -0.137 0.000 2.358 52 W HA -0.153 4.507 4.660 -0.000 0.000 0.303 52 W C 2.418 178.840 176.519 -0.161 0.000 1.208 52 W CA 1.840 59.090 57.345 -0.157 0.000 1.274 52 W CB -0.156 29.141 29.460 -0.271 0.000 1.138 52 W HN 0.262 nan 8.180 nan 0.000 0.515 53 K N -0.164 120.191 120.400 -0.074 0.000 2.097 53 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 53 K C 1.451 177.885 176.600 -0.277 0.000 1.049 53 K CA 1.757 57.921 56.287 -0.204 0.000 0.933 53 K CB -0.343 32.100 32.500 -0.094 0.000 0.717 53 K HN -0.062 nan 8.250 nan 0.000 0.442 54 D N 0.019 120.369 120.400 -0.083 0.000 2.117 54 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 54 D C 1.726 177.961 176.300 -0.108 0.000 0.987 54 D CA 1.002 54.999 54.000 -0.005 0.000 0.829 54 D CB -0.273 40.533 40.800 0.009 0.000 0.961 54 D HN 0.180 nan 8.370 nan 0.000 0.460 55 Y N 1.822 121.907 120.300 -0.359 0.000 2.145 55 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 55 Y C 2.174 177.814 175.900 -0.433 0.000 1.145 55 Y CA 1.012 58.834 58.100 -0.463 0.000 1.148 55 Y CB -0.547 37.444 38.460 -0.782 0.000 0.981 55 Y HN -0.206 nan 8.280 nan 0.000 0.507 56 V N 0.553 120.075 119.914 -0.654 0.000 2.392 56 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 56 V C 2.306 178.112 176.094 -0.479 0.000 1.059 56 V CA 2.339 64.262 62.300 -0.629 0.000 1.051 56 V CB -0.873 30.677 31.823 -0.455 0.000 0.658 56 V HN 0.521 nan 8.190 nan 0.000 0.455 57 H N 0.399 119.316 119.070 -0.256 0.000 2.521 57 H HA -0.054 4.502 4.556 -0.000 0.000 0.286 57 H C 2.446 177.650 175.328 -0.205 0.000 1.034 57 H CA 1.712 57.648 56.048 -0.187 0.000 1.278 57 H CB -0.382 29.305 29.762 -0.125 0.000 1.386 57 H HN 0.662 nan 8.280 nan 0.000 0.567 58 T N -1.708 112.736 114.554 -0.185 0.000 3.100 58 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 58 T C 1.021 175.568 174.700 -0.254 0.000 1.118 58 T CA -0.106 61.880 62.100 -0.191 0.000 1.058 58 T CB -0.184 68.568 68.868 -0.193 0.000 0.953 58 T HN 0.000 nan 8.240 nan 0.000 0.515 59 L N 1.129 122.144 121.223 -0.346 0.000 2.439 59 L HA 0.695 5.035 4.340 -0.000 0.000 0.261 59 L C 0.938 177.698 176.870 -0.183 0.000 1.153 59 L CA -0.284 54.364 54.840 -0.321 0.000 0.808 59 L CB 0.871 42.676 42.059 -0.423 0.000 1.126 59 L HN 0.467 nan 8.230 nan 0.000 0.460 60 G N 0.661 109.375 108.800 -0.143 0.000 2.349 60 G HA2 0.289 4.249 3.960 -0.000 0.000 0.294 60 G HA3 0.289 4.249 3.960 -0.000 0.000 0.294 60 G C -2.789 172.075 174.900 -0.060 0.000 1.380 60 G CA -0.356 44.694 45.100 -0.084 0.000 0.811 60 G HN 0.343 nan 8.290 nan 0.000 0.519 61 P HA 0.124 nan 4.420 nan 0.000 0.251 61 P C 1.729 179.014 177.300 -0.025 0.000 1.223 61 P CA -0.060 63.027 63.100 -0.022 0.000 0.796 61 P CB 0.536 32.237 31.700 0.003 0.000 1.068 62 L N 0.950 122.156 121.223 -0.029 0.000 2.012 62 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 62 L C -0.484 176.370 176.870 -0.026 0.000 1.073 62 L CA 2.655 57.480 54.840 -0.025 0.000 0.748 62 L CB -2.529 39.514 42.059 -0.027 0.000 0.891 62 L HN 0.019 nan 8.230 nan 0.000 0.431 63 P HA -0.145 nan 4.420 nan 0.000 0.216 63 P C 1.617 178.916 177.300 -0.003 0.000 1.153 63 P CA 1.978 65.069 63.100 -0.016 0.000 0.858 63 P CB -0.038 31.648 31.700 -0.024 0.000 0.789 64 A N -0.165 122.649 122.820 -0.010 0.000 1.902 64 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 64 A C 2.318 179.872 177.584 -0.050 0.000 1.181 64 A CA 2.034 54.062 52.037 -0.014 0.000 0.623 64 A CB -1.603 17.380 19.000 -0.027 0.000 0.818 64 A HN 0.189 nan 8.150 nan 0.000 0.443 65 A N -0.273 122.516 122.820 -0.052 0.000 1.902 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 65 A C 2.255 179.781 177.584 -0.097 0.000 1.181 65 A CA 1.448 53.437 52.037 -0.079 0.000 0.623 65 A CB -0.454 18.524 19.000 -0.037 0.000 0.818 65 A HN 0.516 nan 8.150 nan 0.000 0.443 66 R N -0.949 119.521 120.500 -0.051 0.000 2.115 66 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 66 R C 2.202 178.486 176.300 -0.027 0.000 1.111 66 R CA 1.214 57.291 56.100 -0.038 0.000 0.976 66 R CB -0.564 29.724 30.300 -0.021 0.000 0.870 66 R HN 0.637 nan 8.270 nan 0.000 0.445 67 L N 0.838 122.064 121.223 0.005 0.000 2.046 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 67 L C 2.096 178.979 176.870 0.022 0.000 1.077 67 L CA 1.262 56.167 54.840 0.109 0.000 0.747 67 L CB -0.149 41.964 42.059 0.089 0.000 0.896 67 L HN -0.093 nan 8.230 nan 0.000 0.432 68 V N 0.408 120.210 119.914 -0.186 0.000 2.261 68 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 68 V C 2.889 178.592 176.094 -0.652 0.000 1.047 68 V CA 1.738 63.746 62.300 -0.486 0.000 1.015 68 V CB -1.149 30.286 31.823 -0.648 0.000 0.642 68 V HN 0.622 nan 8.190 nan 0.000 0.446 69 A N -0.256 122.301 122.820 -0.439 0.000 1.908 69 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 69 A C 2.282 179.889 177.584 0.037 0.000 1.181 69 A CA 2.224 54.166 52.037 -0.157 0.000 0.627 69 A CB -0.494 18.502 19.000 -0.006 0.000 0.818 69 A HN 0.561 nan 8.150 nan 0.000 0.445 70 K N -0.494 119.922 120.400 0.027 0.000 2.097 70 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 70 K C 2.264 179.010 176.600 0.243 0.000 1.049 70 K CA 1.096 57.422 56.287 0.066 0.000 0.933 70 K CB -0.303 32.125 32.500 -0.121 0.000 0.717 70 K HN 0.457 nan 8.250 nan 0.000 0.442 71 A N 0.619 123.615 122.820 0.293 0.000 1.969 71 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 71 A C 1.579 179.328 177.584 0.274 0.000 1.169 71 A CA 0.886 53.081 52.037 0.264 0.000 0.635 71 A CB -0.600 18.419 19.000 0.032 0.000 0.810 71 A HN 0.363 nan 8.150 nan 0.000 0.445 72 W N -0.101 121.261 121.300 0.104 0.000 2.402 72 W HA 0.038 4.698 4.660 -0.000 0.000 0.286 72 W C 1.716 178.272 176.519 0.062 0.000 1.221 72 W CA 0.630 58.013 57.345 0.063 0.000 1.257 72 W CB -0.827 28.663 29.460 0.050 0.000 1.120 72 W HN 0.258 nan 8.180 nan 0.000 0.551 73 L N -0.694 120.712 121.223 0.305 0.000 2.529 73 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 73 L C 0.100 177.057 176.870 0.145 0.000 1.113 73 L CA 0.618 55.573 54.840 0.191 0.000 0.861 73 L CB -0.141 42.013 42.059 0.159 0.000 1.012 73 L HN -0.303 nan 8.230 nan 0.000 0.461 74 D N -0.694 119.810 120.400 0.172 0.000 2.358 74 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 74 D C -2.033 174.366 176.300 0.165 0.000 1.288 74 D CA -1.809 52.282 54.000 0.151 0.000 0.950 74 D CB 1.894 42.781 40.800 0.144 0.000 1.197 74 D HN -0.250 nan 8.370 nan 0.000 0.550 75 P HA -0.162 nan 4.420 nan 0.000 0.217 75 P C 1.148 178.499 177.300 0.085 0.000 1.151 75 P CA 0.940 64.096 63.100 0.094 0.000 0.849 75 P CB 0.488 32.228 31.700 0.068 0.000 0.787 76 E N -1.717 118.540 120.200 0.096 0.000 2.072 76 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 76 E C 1.933 178.602 176.600 0.115 0.000 0.985 76 E CA 0.875 57.327 56.400 0.087 0.000 0.801 76 E CB -0.451 29.300 29.700 0.085 0.000 0.750 76 E HN 0.186 nan 8.360 nan 0.000 0.452 77 Y N 1.813 122.126 120.300 0.021 0.000 2.242 77 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 77 Y C 2.276 178.183 175.900 0.011 0.000 1.137 77 Y CA 1.954 60.062 58.100 0.013 0.000 1.181 77 Y CB -0.175 38.294 38.460 0.014 0.000 0.989 77 Y HN -0.094 nan 8.280 nan 0.000 0.527 78 K N 0.473 120.864 120.400 -0.016 0.000 2.063 78 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 78 K C 2.088 178.617 176.600 -0.119 0.000 1.048 78 K CA 1.867 58.098 56.287 -0.093 0.000 0.928 78 K CB -0.130 32.392 32.500 0.037 0.000 0.713 78 K HN 0.271 nan 8.250 nan 0.000 0.442 79 K N 0.414 120.780 120.400 -0.056 0.000 2.063 79 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 79 K C 2.141 178.686 176.600 -0.091 0.000 1.048 79 K CA 1.395 57.653 56.287 -0.050 0.000 0.928 79 K CB -0.241 32.251 32.500 -0.013 0.000 0.713 79 K HN 0.118 nan 8.250 nan 0.000 0.442 80 L N 1.233 122.384 121.223 -0.120 0.000 2.046 80 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 80 L C 2.137 178.875 176.870 -0.220 0.000 1.077 80 L CA 1.692 56.449 54.840 -0.139 0.000 0.747 80 L CB -0.557 41.440 42.059 -0.102 0.000 0.896 80 L HN 0.211 nan 8.230 nan 0.000 0.432 81 C N -0.347 118.733 119.300 -0.367 0.000 2.413 81 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 81 C C 2.686 177.555 174.990 -0.202 0.000 1.236 81 C CA 0.723 59.533 59.018 -0.346 0.000 1.735 81 C CB -1.030 26.458 27.740 -0.419 0.000 2.031 81 C HN 0.572 nan 8.230 nan 0.000 0.474 82 I N 0.915 121.393 120.570 -0.154 0.000 2.252 82 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 82 I C 2.503 178.569 176.117 -0.085 0.000 1.102 82 I CA 1.713 62.953 61.300 -0.100 0.000 1.385 82 I CB -1.445 36.517 38.000 -0.063 0.000 1.064 82 I HN 0.361 nan 8.210 nan 0.000 0.414 83 E N 0.438 120.587 120.200 -0.084 0.000 2.190 83 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 83 E C 0.290 176.842 176.600 -0.080 0.000 0.978 83 E CA 0.707 57.066 56.400 -0.068 0.000 0.839 83 E CB 0.238 29.907 29.700 -0.051 0.000 0.787 83 E HN 0.174 nan 8.360 nan 0.000 0.473 84 D N -0.876 119.464 120.400 -0.101 0.000 2.429 84 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 84 D C 0.736 176.951 176.300 -0.141 0.000 1.257 84 D CA 0.162 54.098 54.000 -0.107 0.000 0.890 84 D CB 0.550 41.306 40.800 -0.073 0.000 1.267 84 D HN 0.171 nan 8.370 nan 0.000 0.521 85 G N 0.720 109.411 108.800 -0.182 0.000 2.442 85 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 85 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 85 G C 1.593 176.348 174.900 -0.241 0.000 1.141 85 G CA 0.951 45.917 45.100 -0.224 0.000 0.763 85 G HN 0.413 nan 8.290 nan 0.000 0.554 86 V N 0.767 120.516 119.914 -0.276 0.000 2.295 86 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 86 V C 2.668 178.729 176.094 -0.055 0.000 1.049 86 V CA 2.340 64.493 62.300 -0.244 0.000 1.024 86 V CB -0.344 31.365 31.823 -0.191 0.000 0.648 86 V HN 0.462 nan 8.190 nan 0.000 0.447 87 E N 0.747 120.921 120.200 -0.043 0.000 2.072 87 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 87 E C 2.124 178.757 176.600 0.056 0.000 0.985 87 E CA 1.573 57.982 56.400 0.014 0.000 0.801 87 E CB -0.512 29.188 29.700 0.001 0.000 0.750 87 E HN 0.496 nan 8.360 nan 0.000 0.452 88 A N -0.081 122.748 122.820 0.015 0.000 1.972 88 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 88 A C 2.412 180.111 177.584 0.191 0.000 1.169 88 A CA 1.809 53.893 52.037 0.078 0.000 0.635 88 A CB -0.972 17.907 19.000 -0.201 0.000 0.810 88 A HN 0.316 nan 8.150 nan 0.000 0.446 89 S N -0.330 115.448 115.700 0.129 0.000 2.400 89 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 89 S C 1.903 176.621 174.600 0.197 0.000 1.025 89 S CA 1.742 60.070 58.200 0.214 0.000 0.993 89 S CB -0.359 63.062 63.200 0.369 0.000 0.808 89 S HN 0.635 nan 8.310 nan 0.000 0.478 90 K N 0.856 121.355 120.400 0.165 0.000 2.211 90 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 90 K C 2.243 178.895 176.600 0.086 0.000 1.047 90 K CA 1.115 57.473 56.287 0.117 0.000 0.935 90 K CB -0.336 32.222 32.500 0.095 0.000 0.728 90 K HN 0.443 nan 8.250 nan 0.000 0.452 91 A N 1.246 124.132 122.820 0.109 0.000 2.070 91 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 91 A C 1.962 179.542 177.584 -0.007 0.000 1.159 91 A CA 1.471 53.522 52.037 0.023 0.000 0.656 91 A CB -0.347 18.622 19.000 -0.051 0.000 0.800 91 A HN 0.204 nan 8.150 nan 0.000 0.453 92 V N -4.358 115.583 119.914 0.045 0.000 3.177 92 V HA 0.594 4.714 4.120 -0.000 0.000 0.342 92 V C 1.099 177.202 176.094 0.014 0.000 1.379 92 V CA 0.325 62.638 62.300 0.020 0.000 1.191 92 V CB -0.878 30.970 31.823 0.040 0.000 1.167 92 V HN 1.322 nan 8.190 nan 0.000 0.471 93 G N 0.213 109.023 108.800 0.018 0.000 2.162 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 93 G C 0.070 174.972 174.900 0.003 0.000 0.976 93 G CA 0.177 45.280 45.100 0.005 0.000 0.655 93 G HN 0.975 nan 8.290 nan 0.000 0.533 94 V N 1.730 121.662 119.914 0.031 0.000 2.293 94 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 94 V C 0.127 176.272 176.094 0.084 0.000 1.021 94 V CA -1.139 61.162 62.300 0.001 0.000 0.815 94 V CB 1.430 33.234 31.823 -0.032 0.000 1.025 94 V HN 0.389 nan 8.190 nan 0.000 0.448 95 N N 3.673 122.400 118.700 0.045 0.000 2.439 95 N HA 0.115 4.855 4.740 -0.000 0.000 0.249 95 N C 0.531 176.102 175.510 0.102 0.000 1.003 95 N CA -0.343 52.778 53.050 0.118 0.000 0.942 95 N CB 1.030 39.553 38.487 0.061 0.000 1.115 95 N HN 0.609 nan 8.380 nan 0.000 0.505 96 W N 2.957 124.260 121.300 0.004 0.000 2.387 96 W HA -0.101 4.559 4.660 -0.000 0.000 0.272 96 W C 1.879 178.401 176.519 0.005 0.000 1.224 96 W CA 0.361 57.712 57.345 0.009 0.000 1.210 96 W CB -0.158 29.313 29.460 0.018 0.000 1.125 96 W HN 0.412 nan 8.180 nan 0.000 0.572 97 V N -0.807 119.220 119.914 0.187 0.000 2.492 97 V HA -0.142 3.978 4.120 -0.000 0.000 0.241 97 V C 2.280 178.384 176.094 0.017 0.000 1.041 97 V CA 2.244 64.613 62.300 0.116 0.000 1.057 97 V CB -1.069 30.827 31.823 0.122 0.000 0.711 97 V HN 0.240 nan 8.190 nan 0.000 0.468 98 T N -3.729 110.825 114.554 -0.001 0.000 3.044 98 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 98 T C 1.825 176.455 174.700 -0.117 0.000 1.081 98 T CA 0.979 63.047 62.100 -0.052 0.000 1.040 98 T CB 0.251 69.107 68.868 -0.020 0.000 0.962 98 T HN 0.254 nan 8.240 nan 0.000 0.506 99 S N 2.559 118.182 115.700 -0.129 0.000 2.387 99 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 99 S C -1.621 172.761 174.600 -0.363 0.000 1.026 99 S CA 0.198 58.299 58.200 -0.166 0.000 0.972 99 S CB -0.817 62.316 63.200 -0.110 0.000 0.814 99 S HN 0.487 nan 8.310 nan 0.000 0.477 100 P HA 0.186 nan 4.420 nan 0.000 0.274 100 P C -2.085 174.751 177.300 -0.773 0.000 1.231 100 P CA -1.273 61.197 63.100 -1.050 0.000 0.790 100 P CB 0.237 31.499 31.700 -0.729 0.000 0.951 101 P HA -0.207 nan 4.420 nan 0.000 0.217 101 P C 1.398 178.504 177.300 -0.324 0.000 1.148 101 P CA 1.785 64.592 63.100 -0.488 0.000 0.828 101 P CB -0.463 30.968 31.700 -0.448 0.000 0.783 102 T N -4.011 110.300 114.554 -0.406 0.000 2.867 102 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 102 T C 1.424 175.820 174.700 -0.507 0.000 1.057 102 T CA 1.078 62.803 62.100 -0.625 0.000 1.136 102 T CB -0.935 67.058 68.868 -1.459 0.000 0.874 102 T HN 0.188 nan 8.240 nan 0.000 0.466 103 Q N -0.231 119.349 119.800 -0.366 0.000 2.493 103 Q HA -0.196 4.144 4.340 -0.000 0.000 0.260 103 Q C -0.357 175.651 176.000 0.014 0.000 0.905 103 Q CA 1.058 56.776 55.803 -0.141 0.000 1.140 103 Q CB -1.774 26.937 28.738 -0.044 0.000 1.435 103 Q HN 0.937 nan 8.270 nan 0.000 0.581 104 F N -2.539 117.412 119.950 0.002 0.000 2.697 104 F HA 0.625 5.152 4.527 -0.000 0.000 0.367 104 F C 0.475 176.305 175.800 0.050 0.000 1.300 104 F CA 0.210 58.229 58.000 0.031 0.000 1.121 104 F CB 0.413 39.433 39.000 0.034 0.000 1.188 104 F HN 0.230 nan 8.300 nan 0.000 0.511 105 G N 1.409 110.220 108.800 0.017 0.000 2.787 105 G HA2 0.088 4.048 3.960 -0.000 0.000 0.685 105 G HA3 0.088 4.048 3.960 -0.000 0.000 0.685 105 G C -0.206 174.664 174.900 -0.050 0.000 1.437 105 G CA -0.509 44.618 45.100 0.045 0.000 0.872 105 G HN 1.062 nan 8.290 nan 0.000 0.566 106 T N -0.149 114.397 114.554 -0.012 0.000 2.926 106 T HA 0.510 4.860 4.350 -0.000 0.000 0.307 106 T C -0.838 173.855 174.700 -0.011 0.000 1.059 106 T CA -0.311 61.835 62.100 0.075 0.000 1.122 106 T CB 1.533 70.503 68.868 0.170 0.000 0.972 106 T HN 0.335 nan 8.240 nan 0.000 0.545 107 P HA -0.013 nan 4.420 nan 0.000 0.217 107 P C 1.505 178.583 177.300 -0.371 0.000 1.150 107 P CA 0.790 63.832 63.100 -0.096 0.000 0.832 107 P CB 0.076 31.713 31.700 -0.106 0.000 0.787 108 S N -1.260 114.259 115.700 -0.302 0.000 2.486 108 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 108 S C 1.213 175.606 174.600 -0.346 0.000 1.011 108 S CA 0.707 58.711 58.200 -0.326 0.000 0.921 108 S CB -0.340 62.793 63.200 -0.110 0.000 0.785 108 S HN 0.226 nan 8.310 nan 0.000 0.517 109 D N -0.249 120.027 120.400 -0.208 0.000 2.366 109 D HA 0.185 4.825 4.640 -0.000 0.000 0.205 109 D C -0.239 176.200 176.300 0.232 0.000 1.022 109 D CA 0.209 54.249 54.000 0.067 0.000 0.868 109 D CB 0.161 41.046 40.800 0.141 0.000 0.953 109 D HN 0.246 nan 8.370 nan 0.000 0.514 110 Y N -0.570 119.871 120.300 0.234 0.000 2.658 110 Y HA -0.335 4.215 4.550 -0.000 0.000 0.455 110 Y C 0.708 176.803 175.900 0.325 0.000 1.562 110 Y CA -0.623 57.611 58.100 0.222 0.000 1.748 110 Y CB -0.952 37.589 38.460 0.133 0.000 1.846 110 Y HN 0.053 nan 8.280 nan 0.000 0.407 111 C N 1.255 120.802 119.300 0.412 0.000 2.814 111 C HA 0.336 4.796 4.460 -0.000 0.000 0.242 111 C C 0.358 175.361 174.990 0.020 0.000 1.704 111 C CA -0.560 58.639 59.018 0.303 0.000 1.608 111 C CB -1.083 26.815 27.740 0.263 0.000 2.939 111 C HN 0.576 nan 8.230 nan 0.000 0.512 112 N N 1.949 120.574 118.700 -0.125 0.000 2.752 112 N HA 0.180 4.920 4.740 -0.000 0.000 0.260 112 N C -0.991 174.225 175.510 -0.491 0.000 1.562 112 N CA -0.183 52.702 53.050 -0.274 0.000 0.788 112 N CB 0.677 39.061 38.487 -0.172 0.000 1.192 112 N HN 0.442 nan 8.380 nan 0.000 0.503 113 L N 1.861 122.581 121.223 -0.838 0.000 2.380 113 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 113 L C -0.310 176.252 176.870 -0.513 0.000 1.138 113 L CA 0.220 54.521 54.840 -0.899 0.000 0.832 113 L CB 0.452 41.671 42.059 -1.401 0.000 1.124 113 L HN 0.227 nan 8.230 nan 0.000 0.454 114 R N 3.683 123.954 120.500 -0.381 0.000 2.621 114 R HA 0.652 4.992 4.340 -0.000 0.000 0.292 114 R C -1.536 174.714 176.300 -0.084 0.000 0.969 114 R CA -0.983 55.000 56.100 -0.194 0.000 0.887 114 R CB 2.210 32.450 30.300 -0.099 0.000 1.180 114 R HN 0.496 nan 8.270 nan 0.000 0.450 115 V N 4.934 124.789 119.914 -0.097 0.000 2.370 115 V HA 0.353 4.473 4.120 -0.000 0.000 0.283 115 V C -0.044 175.976 176.094 -0.124 0.000 1.023 115 V CA -0.723 61.517 62.300 -0.099 0.000 0.857 115 V CB 1.490 33.233 31.823 -0.133 0.000 0.985 115 V HN 0.533 nan 8.190 nan 0.000 0.443 116 L N 4.815 125.918 121.223 -0.200 0.000 2.255 116 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 116 L C 0.600 177.276 176.870 -0.322 0.000 1.046 116 L CA -0.341 54.213 54.840 -0.477 0.000 0.816 116 L CB 1.180 42.655 42.059 -0.974 0.000 1.197 116 L HN 0.719 nan 8.230 nan 0.000 0.427 117 A N 2.883 125.630 122.820 -0.122 0.000 2.302 117 A HA 0.372 4.692 4.320 -0.000 0.000 0.295 117 A C -0.251 177.461 177.584 0.215 0.000 1.235 117 A CA -0.643 51.425 52.037 0.052 0.000 0.876 117 A CB 0.076 19.105 19.000 0.048 0.000 1.133 117 A HN 0.616 nan 8.150 nan 0.000 0.533 118 D N 1.271 121.815 120.400 0.240 0.000 2.360 118 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 118 D C 0.747 177.122 176.300 0.125 0.000 1.184 118 D CA 0.739 54.867 54.000 0.213 0.000 0.930 118 D CB 1.206 42.110 40.800 0.172 0.000 1.161 118 D HN 0.672 nan 8.370 nan 0.000 0.447 119 S N -1.155 114.584 115.700 0.065 0.000 2.705 119 S HA 0.511 4.981 4.470 -0.000 0.000 0.280 119 S C -2.463 172.143 174.600 0.010 0.000 1.174 119 S CA -1.022 57.201 58.200 0.038 0.000 0.823 119 S CB 1.620 64.838 63.200 0.030 0.000 1.162 119 S HN 0.009 nan 8.310 nan 0.000 0.487 120 P HA 0.021 nan 4.420 nan 0.000 0.221 120 P C 0.987 178.277 177.300 -0.017 0.000 1.145 120 P CA 1.580 64.672 63.100 -0.013 0.000 0.795 120 P CB -0.146 31.544 31.700 -0.018 0.000 0.775 121 T N -5.081 109.462 114.554 -0.018 0.000 3.132 121 T HA 0.405 4.755 4.350 -0.000 0.000 0.274 121 T C -0.046 174.626 174.700 -0.048 0.000 1.011 121 T CA -0.340 61.744 62.100 -0.028 0.000 0.899 121 T CB -0.262 68.592 68.868 -0.023 0.000 1.089 121 T HN -0.131 nan 8.240 nan 0.000 0.543 122 L N 0.518 121.707 121.223 -0.057 0.000 2.493 122 L HA 0.748 5.088 4.340 -0.000 0.000 0.265 122 L C -1.706 175.079 176.870 -0.141 0.000 0.954 122 L CA -0.624 54.141 54.840 -0.126 0.000 0.844 122 L CB 2.214 44.195 42.059 -0.130 0.000 1.302 122 L HN -0.071 nan 8.230 nan 0.000 0.405 123 K N 4.036 124.310 120.400 -0.210 0.000 2.507 123 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 123 K C -1.500 174.979 176.600 -0.203 0.000 0.943 123 K CA -0.495 55.717 56.287 -0.126 0.000 0.794 123 K CB 1.157 33.636 32.500 -0.036 0.000 1.188 123 K HN 0.808 nan 8.250 nan 0.000 0.428 124 H N 1.178 120.245 119.070 -0.004 0.000 2.502 124 H HA 0.512 5.068 4.556 -0.000 0.000 0.338 124 H C -0.709 174.619 175.328 -0.001 0.000 1.155 124 H CA -0.844 55.190 56.048 -0.024 0.000 1.237 124 H CB 2.467 32.199 29.762 -0.050 0.000 1.534 124 H HN 0.245 nan 8.280 nan 0.000 0.523 125 V N 2.624 122.616 119.914 0.128 0.000 2.851 125 V HA 0.308 4.428 4.120 -0.000 0.000 0.307 125 V C -1.148 175.017 176.094 0.118 0.000 1.129 125 V CA -0.580 61.793 62.300 0.121 0.000 0.932 125 V CB 2.119 34.003 31.823 0.102 0.000 1.024 125 V HN 0.488 nan 8.190 nan 0.000 0.426 126 V N 6.108 126.144 119.914 0.205 0.000 2.769 126 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 126 V C -0.222 176.124 176.094 0.420 0.000 1.058 126 V CA -0.387 62.060 62.300 0.245 0.000 0.952 126 V CB 1.773 33.757 31.823 0.268 0.000 1.019 126 V HN 0.939 nan 8.190 nan 0.000 0.445 127 V N 2.609 122.698 119.914 0.291 0.000 3.264 127 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 127 V C -1.642 174.521 176.094 0.115 0.000 1.429 127 V CA -0.499 61.874 62.300 0.122 0.000 1.053 127 V CB 2.284 34.019 31.823 -0.146 0.000 1.128 127 V HN 1.108 nan 8.190 nan 0.000 0.452 128 C N 3.756 123.048 119.300 -0.013 0.000 2.521 128 C HA 0.521 4.981 4.460 -0.000 0.000 0.291 128 C C 1.763 176.757 174.990 0.007 0.000 1.074 128 C CA 0.370 59.437 59.018 0.083 0.000 1.495 128 C CB -0.398 27.451 27.740 0.183 0.000 1.862 128 C HN 1.180 nan 8.230 nan 0.000 0.418 129 T N 2.606 117.161 114.554 0.002 0.000 2.881 129 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 129 T C 0.969 175.681 174.700 0.019 0.000 1.068 129 T CA 0.949 63.043 62.100 -0.010 0.000 1.131 129 T CB -0.176 68.680 68.868 -0.020 0.000 0.871 129 T HN 0.671 nan 8.240 nan 0.000 0.479 135 P HA 0.194 nan 4.420 nan 0.000 0.225 135 P C 0.001 177.315 177.300 0.022 0.000 1.768 135 P CA 0.271 63.462 63.100 0.151 0.000 0.943 135 P CB 0.007 31.783 31.700 0.126 0.000 1.936 136 R N 0.991 121.539 120.500 0.079 0.000 2.113 136 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 136 R C -0.681 175.496 176.300 -0.205 0.000 1.142 136 R CA 1.963 58.070 56.100 0.012 0.000 0.953 136 R CB -2.219 28.099 30.300 0.030 0.000 0.860 136 R HN 0.354 nan 8.270 nan 0.000 0.438 137 P HA -0.168 nan 4.420 nan 0.000 0.216 137 P C 1.238 178.254 177.300 -0.473 0.000 1.150 137 P CA 1.328 64.064 63.100 -0.606 0.000 0.843 137 P CB 0.063 31.010 31.700 -1.256 0.000 0.787 138 I N -2.732 117.636 120.570 -0.336 0.000 4.035 138 I HA 0.069 4.239 4.170 -0.000 0.000 0.321 138 I C 1.299 177.378 176.117 -0.065 0.000 1.289 138 I CA 0.281 61.525 61.300 -0.093 0.000 1.236 138 I CB 0.392 38.504 38.000 0.187 0.000 1.076 138 I HN -0.154 nan 8.210 nan 0.000 0.418 139 L N 0.104 121.274 121.223 -0.088 0.000 2.749 139 L HA 0.540 4.880 4.340 -0.000 0.000 0.242 139 L C 0.706 177.580 176.870 0.007 0.000 1.103 139 L CA 0.959 55.756 54.840 -0.072 0.000 0.906 139 L CB 0.443 42.371 42.059 -0.217 0.000 1.228 139 L HN 0.263 nan 8.230 nan 0.000 0.517 140 G N -0.223 108.572 108.800 -0.007 0.000 2.548 140 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.208 140 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.208 140 G C -0.955 173.979 174.900 0.057 0.000 1.308 140 G CA -0.417 44.671 45.100 -0.020 0.000 0.924 140 G HN 0.235 nan 8.290 nan 0.000 0.540 141 Q N 0.305 120.058 119.800 -0.079 0.000 2.340 141 Q HA 0.469 4.809 4.340 -0.000 0.000 0.249 141 Q C 0.969 176.649 176.000 -0.532 0.000 0.957 141 Q CA 0.309 55.982 55.803 -0.216 0.000 0.882 141 Q CB 1.254 29.878 28.738 -0.191 0.000 1.235 141 Q HN 1.026 nan 8.270 nan 0.000 0.439 142 S N 1.762 116.903 115.700 -0.930 0.000 2.585 142 S HA 0.351 4.821 4.470 -0.000 0.000 0.273 142 S C -2.362 171.749 174.600 -0.815 0.000 1.339 142 S CA -1.241 56.058 58.200 -1.501 0.000 1.028 142 S CB 0.397 62.829 63.200 -1.280 0.000 0.906 142 S HN 0.300 nan 8.310 nan 0.000 0.528 143 P HA 0.266 nan 4.420 nan 0.000 0.272 143 P C 0.709 177.631 177.300 -0.631 0.000 1.223 143 P CA -0.361 62.265 63.100 -0.789 0.000 0.784 143 P CB 0.515 31.355 31.700 -1.435 0.000 0.923 144 E N 2.523 122.497 120.200 -0.377 0.000 2.058 144 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 144 E C 1.465 178.012 176.600 -0.089 0.000 0.997 144 E CA 1.736 58.038 56.400 -0.164 0.000 0.801 144 E CB -0.606 29.075 29.700 -0.032 0.000 0.746 144 E HN 0.616 nan 8.360 nan 0.000 0.450 145 W N -0.306 121.003 121.300 0.015 0.000 2.392 145 W HA -0.194 4.466 4.660 -0.000 0.000 0.279 145 W C 1.698 178.200 176.519 -0.029 0.000 1.225 145 W CA 0.617 57.970 57.345 0.013 0.000 1.233 145 W CB -1.285 28.189 29.460 0.023 0.000 1.122 145 W HN 0.148 nan 8.180 nan 0.000 0.561 146 Y N 2.764 122.712 120.300 -0.587 0.000 2.274 146 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 146 Y C 2.556 178.435 175.900 -0.034 0.000 1.145 146 Y CA 2.269 60.067 58.100 -0.504 0.000 1.203 146 Y CB -0.359 37.617 38.460 -0.807 0.000 0.984 146 Y HN -0.171 nan 8.280 nan 0.000 0.533 147 R N 0.231 120.755 120.500 0.040 0.000 2.275 147 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 147 R C 0.937 177.287 176.300 0.082 0.000 0.989 147 R CA 0.550 56.684 56.100 0.057 0.000 1.016 147 R CB -0.221 30.089 30.300 0.016 0.000 0.918 147 R HN 0.247 nan 8.270 nan 0.000 0.473 148 S N 1.110 116.891 115.700 0.136 0.000 2.562 148 S HA 0.113 4.583 4.470 -0.000 0.000 0.281 148 S C -1.896 172.801 174.600 0.162 0.000 1.333 148 S CA -1.243 57.051 58.200 0.157 0.000 1.052 148 S CB 1.297 64.621 63.200 0.206 0.000 0.884 148 S HN -0.180 nan 8.310 nan 0.000 0.506 149 P HA -0.137 nan 4.420 nan 0.000 0.218 149 P C 1.602 178.978 177.300 0.127 0.000 1.148 149 P CA 0.913 64.075 63.100 0.103 0.000 0.822 149 P CB -0.030 31.718 31.700 0.080 0.000 0.784 150 N N -1.016 117.773 118.700 0.149 0.000 2.043 150 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 150 N C 1.808 177.451 175.510 0.221 0.000 1.037 150 N CA 1.470 54.617 53.050 0.162 0.000 0.851 150 N CB -0.795 37.782 38.487 0.149 0.000 1.027 150 N HN 0.060 nan 8.380 nan 0.000 0.422 151 Y N 1.713 122.103 120.300 0.149 0.000 2.181 151 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 151 Y C 2.462 178.431 175.900 0.114 0.000 1.146 151 Y CA 1.586 59.797 58.100 0.185 0.000 1.164 151 Y CB -0.218 38.411 38.460 0.282 0.000 0.982 151 Y HN 0.055 nan 8.280 nan 0.000 0.515 152 R N -0.473 120.093 120.500 0.111 0.000 2.148 152 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 152 R C 2.298 178.589 176.300 -0.015 0.000 1.103 152 R CA 1.270 57.361 56.100 -0.015 0.000 0.983 152 R CB -0.118 30.203 30.300 0.035 0.000 0.874 152 R HN 0.335 nan 8.270 nan 0.000 0.451 153 R N -0.084 120.446 120.500 0.050 0.000 2.066 153 R HA 0.073 4.413 4.340 -0.000 0.000 0.224 153 R C 2.249 178.618 176.300 0.115 0.000 1.122 153 R CA 0.896 57.044 56.100 0.081 0.000 0.974 153 R CB 0.047 30.426 30.300 0.131 0.000 0.871 153 R HN 0.111 nan 8.270 nan 0.000 0.435 154 R N 0.290 120.892 120.500 0.170 0.000 2.075 154 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 154 R C 2.257 178.653 176.300 0.161 0.000 1.114 154 R CA 0.614 56.905 56.100 0.318 0.000 0.972 154 R CB -0.430 30.061 30.300 0.319 0.000 0.869 154 R HN 0.072 nan 8.270 nan 0.000 0.437 155 L N 1.605 122.794 121.223 -0.057 0.000 2.013 155 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 155 L C 2.316 179.123 176.870 -0.104 0.000 1.073 155 L CA 1.662 56.425 54.840 -0.129 0.000 0.753 155 L CB -0.407 41.387 42.059 -0.442 0.000 0.890 155 L HN 0.082 nan 8.230 nan 0.000 0.432 156 V N -2.572 117.257 119.914 -0.143 0.000 2.720 156 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 156 V C 2.509 178.477 176.094 -0.209 0.000 1.082 156 V CA 2.032 64.243 62.300 -0.147 0.000 1.101 156 V CB -0.998 30.744 31.823 -0.135 0.000 0.693 156 V HN 0.598 nan 8.190 nan 0.000 0.479 157 R N -1.517 118.794 120.500 -0.315 0.000 2.221 157 R HA 0.138 4.478 4.340 -0.000 0.000 0.195 157 R C 0.825 176.722 176.300 -0.673 0.000 0.956 157 R CA 0.325 56.038 56.100 -0.645 0.000 1.064 157 R CB 0.386 29.970 30.300 -1.194 0.000 1.049 157 R HN 0.611 nan 8.270 nan 0.000 0.534 158 W N 1.890 123.179 121.300 -0.018 0.000 1.505 158 W HA 0.317 4.977 4.660 -0.000 0.000 0.300 158 W C -2.177 174.343 176.519 0.003 0.000 0.826 158 W CA -1.727 55.615 57.345 -0.006 0.000 2.485 158 W CB 1.169 30.629 29.460 -0.000 0.000 2.163 158 W HN 0.065 nan 8.180 nan 0.000 0.518 159 P HA -0.223 nan 4.420 nan 0.000 0.215 159 P C 1.633 179.005 177.300 0.119 0.000 1.153 159 P CA 1.676 64.833 63.100 0.095 0.000 0.853 159 P CB 0.380 32.097 31.700 0.028 0.000 0.788 160 R N -0.036 120.528 120.500 0.107 0.000 2.091 160 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 160 R C 2.459 178.826 176.300 0.111 0.000 1.136 160 R CA 1.546 57.703 56.100 0.095 0.000 0.959 160 R CB -0.992 29.355 30.300 0.079 0.000 0.856 160 R HN 0.307 nan 8.270 nan 0.000 0.437 161 Q N 0.013 119.897 119.800 0.139 0.000 2.083 161 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 161 Q C 2.292 178.359 176.000 0.112 0.000 0.969 161 Q CA 1.031 56.897 55.803 0.105 0.000 0.838 161 Q CB -0.362 28.430 28.738 0.089 0.000 0.900 161 Q HN 0.066 nan 8.270 nan 0.000 0.436 162 V N 0.601 120.617 119.914 0.170 0.000 2.295 162 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 162 V C 2.107 178.389 176.094 0.315 0.000 1.049 162 V CA 1.544 63.977 62.300 0.223 0.000 1.024 162 V CB -0.600 31.395 31.823 0.287 0.000 0.648 162 V HN 0.339 nan 8.190 nan 0.000 0.447 163 L N 0.111 121.495 121.223 0.269 0.000 2.079 163 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 163 L C 2.706 179.703 176.870 0.212 0.000 1.081 163 L CA 1.537 56.533 54.840 0.261 0.000 0.752 163 L CB -0.788 41.359 42.059 0.146 0.000 0.896 163 L HN 0.384 nan 8.230 nan 0.000 0.433 164 A N -0.148 122.752 122.820 0.134 0.000 1.933 164 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 164 A C 2.139 179.754 177.584 0.051 0.000 1.175 164 A CA 1.522 53.608 52.037 0.080 0.000 0.628 164 A CB -0.363 18.667 19.000 0.050 0.000 0.814 164 A HN 0.444 nan 8.150 nan 0.000 0.444 165 E N -1.327 118.888 120.200 0.025 0.000 2.150 165 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 165 E C 1.185 177.690 176.600 -0.158 0.000 0.985 165 E CA 0.999 57.340 56.400 -0.097 0.000 0.814 165 E CB -0.212 29.381 29.700 -0.180 0.000 0.752 165 E HN 0.703 nan 8.360 nan 0.000 0.466 166 F N -0.353 119.566 119.950 -0.052 0.000 2.748 166 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 166 F C 1.589 177.365 175.800 -0.040 0.000 1.154 166 F CA 0.900 58.853 58.000 -0.079 0.000 1.446 166 F CB 0.583 39.534 39.000 -0.081 0.000 1.112 166 F HN 0.078 nan 8.300 nan 0.000 0.584 167 G N 0.807 109.682 108.800 0.124 0.000 2.132 167 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 167 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 167 G C -0.402 174.550 174.900 0.087 0.000 0.989 167 G CA 0.032 45.181 45.100 0.081 0.000 0.676 167 G HN 0.251 nan 8.290 nan 0.000 0.522 168 L N 0.393 121.681 121.223 0.108 0.000 2.333 168 L HA 0.856 5.196 4.340 -0.000 0.000 0.280 168 L C -0.404 176.507 176.870 0.069 0.000 1.004 168 L CA -0.902 53.987 54.840 0.083 0.000 0.820 168 L CB 1.856 43.966 42.059 0.085 0.000 1.247 168 L HN 0.282 nan 8.230 nan 0.000 0.416 169 Q N 4.318 124.147 119.800 0.048 0.000 2.347 169 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 169 Q C -1.994 174.022 176.000 0.027 0.000 1.064 169 Q CA -0.783 55.043 55.803 0.038 0.000 0.800 169 Q CB 1.878 30.635 28.738 0.031 0.000 1.304 169 Q HN 0.603 nan 8.270 nan 0.000 0.438 170 L N 3.441 124.677 121.223 0.022 0.000 2.319 170 L HA 0.648 4.988 4.340 -0.000 0.000 0.267 170 L C -2.124 174.749 176.870 0.006 0.000 1.011 170 L CA -2.067 52.779 54.840 0.011 0.000 0.818 170 L CB 0.987 43.050 42.059 0.006 0.000 1.316 170 L HN 0.673 nan 8.230 nan 0.000 0.432 171 P HA 0.041 nan 4.420 nan 0.000 0.267 171 P C 0.761 178.059 177.300 -0.003 0.000 1.200 171 P CA 0.021 63.120 63.100 -0.002 0.000 0.772 171 P CB 0.591 32.287 31.700 -0.006 0.000 0.855 172 S N 1.301 117.000 115.700 -0.001 0.000 2.419 172 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 172 S C 1.389 175.985 174.600 -0.007 0.000 1.016 172 S CA 1.051 59.251 58.200 -0.001 0.000 0.974 172 S CB -0.663 62.538 63.200 0.002 0.000 0.786 172 S HN 0.656 nan 8.310 nan 0.000 0.492 173 E N 1.468 121.662 120.200 -0.010 0.000 2.358 173 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 173 E C 0.332 176.920 176.600 -0.020 0.000 1.010 173 E CA 0.142 56.534 56.400 -0.013 0.000 0.856 173 E CB -0.587 29.105 29.700 -0.012 0.000 0.795 173 E HN 0.404 nan 8.360 nan 0.000 0.504 174 V N 2.752 122.654 119.914 -0.021 0.000 2.572 174 V HA -0.059 4.061 4.120 -0.000 0.000 0.291 174 V C 0.564 176.634 176.094 -0.041 0.000 1.039 174 V CA 0.073 62.355 62.300 -0.030 0.000 1.055 174 V CB 0.957 32.764 31.823 -0.026 0.000 0.969 174 V HN 0.298 nan 8.190 nan 0.000 0.482 175 Q N 4.966 124.731 119.800 -0.057 0.000 2.307 175 Q HA 0.190 4.530 4.340 -0.000 0.000 0.261 175 Q C -0.762 175.175 176.000 -0.105 0.000 1.051 175 Q CA -0.472 55.287 55.803 -0.074 0.000 0.911 175 Q CB 0.485 29.173 28.738 -0.083 0.000 1.227 175 Q HN 0.556 nan 8.270 nan 0.000 0.418 176 I N 4.974 125.495 120.570 -0.082 0.000 2.325 176 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 176 I C 0.210 176.262 176.117 -0.108 0.000 1.019 176 I CA 0.054 61.301 61.300 -0.088 0.000 1.302 176 I CB 1.115 39.090 38.000 -0.041 0.000 1.401 176 I HN 0.664 nan 8.210 nan 0.000 0.485 177 R N 5.990 126.392 120.500 -0.162 0.000 2.393 177 R HA 0.570 4.910 4.340 -0.000 0.000 0.315 177 R C -1.520 174.746 176.300 -0.057 0.000 0.952 177 R CA -0.479 55.544 56.100 -0.128 0.000 0.842 177 R CB 1.462 31.647 30.300 -0.192 0.000 1.163 177 R HN 0.397 nan 8.270 nan 0.000 0.450 178 V N 3.726 123.611 119.914 -0.049 0.000 2.465 178 V HA 0.522 4.642 4.120 -0.000 0.000 0.279 178 V C 0.089 176.144 176.094 -0.064 0.000 1.045 178 V CA -0.587 61.689 62.300 -0.040 0.000 0.938 178 V CB 1.360 33.150 31.823 -0.054 0.000 0.986 178 V HN 0.903 nan 8.190 nan 0.000 0.467 179 A N 3.415 126.176 122.820 -0.099 0.000 2.287 179 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 179 A C -0.523 177.017 177.584 -0.074 0.000 1.220 179 A CA -0.475 51.430 52.037 -0.219 0.000 0.835 179 A CB 0.679 19.279 19.000 -0.666 0.000 1.180 179 A HN 0.746 nan 8.150 nan 0.000 0.500 180 D N 2.444 122.848 120.400 0.007 0.000 2.373 180 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 180 D C -0.271 176.151 176.300 0.204 0.000 1.091 180 D CA 0.007 54.057 54.000 0.083 0.000 0.840 180 D CB 0.910 41.731 40.800 0.035 0.000 1.060 180 D HN 0.254 nan 8.370 nan 0.000 0.502 181 S N 4.004 119.876 115.700 0.287 0.000 3.900 181 S HA 0.017 4.487 4.470 -0.000 0.000 0.248 181 S C 1.274 175.983 174.600 0.181 0.000 1.310 181 S CA -0.719 57.667 58.200 0.310 0.000 0.915 181 S CB -0.367 63.033 63.200 0.333 0.000 1.588 181 S HN 0.524 nan 8.310 nan 0.000 0.472 182 N N 1.416 120.194 118.700 0.131 0.000 2.280 182 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 182 N C 0.458 176.000 175.510 0.053 0.000 1.109 182 N CA 0.036 53.137 53.050 0.085 0.000 0.855 182 N CB 0.279 38.803 38.487 0.061 0.000 0.974 182 N HN 0.360 nan 8.380 nan 0.000 0.482 183 Q N 0.704 120.521 119.800 0.028 0.000 3.106 183 Q HA 0.348 4.688 4.340 -0.000 0.000 0.219 183 Q C 0.411 176.351 176.000 -0.099 0.000 1.139 183 Q CA -0.382 55.396 55.803 -0.042 0.000 0.458 183 Q CB 0.187 28.886 28.738 -0.065 0.000 5.120 183 Q HN 0.056 nan 8.270 nan 0.000 0.295 184 K N 0.529 120.792 120.400 -0.227 0.000 2.404 184 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 184 K C -0.079 176.442 176.600 -0.132 0.000 1.023 184 K CA 0.193 56.270 56.287 -0.351 0.000 1.094 184 K CB 0.481 32.600 32.500 -0.634 0.000 0.841 184 K HN 0.254 nan 8.250 nan 0.000 0.523 185 T N 1.828 116.279 114.554 -0.171 0.000 2.882 185 T HA 0.286 4.636 4.350 -0.000 0.000 0.287 185 T C -0.043 174.423 174.700 -0.390 0.000 0.992 185 T CA -0.524 61.387 62.100 -0.316 0.000 1.076 185 T CB 1.006 69.610 68.868 -0.440 0.000 0.961 185 T HN -0.033 nan 8.240 nan 0.000 0.490 186 R N 1.816 122.054 120.500 -0.437 0.000 2.740 186 R HA 0.531 4.871 4.340 -0.000 0.000 0.282 186 R C -1.365 174.648 176.300 -0.478 0.000 0.969 186 R CA -0.670 55.253 56.100 -0.295 0.000 0.918 186 R CB 1.518 31.834 30.300 0.026 0.000 1.175 186 R HN 0.625 nan 8.270 nan 0.000 0.464 187 Y N 1.247 121.524 120.300 -0.039 0.000 2.536 187 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 187 Y C 0.608 176.446 175.900 -0.103 0.000 1.000 187 Y CA -1.173 56.876 58.100 -0.085 0.000 1.051 187 Y CB 1.867 40.291 38.460 -0.060 0.000 1.259 187 Y HN 0.466 nan 8.280 nan 0.000 0.468 188 I N -1.207 119.401 120.570 0.064 0.000 2.730 188 I HA 0.810 4.980 4.170 -0.000 0.000 0.298 188 I C -1.557 174.545 176.117 -0.026 0.000 1.089 188 I CA -1.283 60.007 61.300 -0.016 0.000 1.041 188 I CB 2.035 40.010 38.000 -0.042 0.000 1.235 188 I HN 0.264 nan 8.210 nan 0.000 0.423 189 V N 5.471 125.369 119.914 -0.025 0.000 2.439 189 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 189 V C 0.148 176.229 176.094 -0.020 0.000 1.039 189 V CA -0.456 61.829 62.300 -0.024 0.000 0.913 189 V CB 1.587 33.434 31.823 0.040 0.000 0.983 189 V HN 0.814 nan 8.190 nan 0.000 0.460 190 M N 8.163 127.751 119.600 -0.020 0.000 2.152 190 M HA 0.424 4.904 4.480 -0.000 0.000 0.354 190 M C -2.638 173.735 176.300 0.121 0.000 1.173 190 M CA -1.718 53.575 55.300 -0.012 0.000 1.110 190 M CB 1.411 33.987 32.600 -0.041 0.000 1.366 190 M HN 0.372 nan 8.290 nan 0.000 0.415 191 P HA 0.123 nan 4.420 nan 0.000 0.273 191 P C -0.752 176.809 177.300 0.435 0.000 1.250 191 P CA -0.515 62.749 63.100 0.274 0.000 0.793 191 P CB 0.611 32.474 31.700 0.272 0.000 1.011 192 V N 1.535 121.604 119.914 0.257 0.000 2.811 192 V HA 0.082 4.202 4.120 -0.000 0.000 0.302 192 V C 1.146 177.201 176.094 -0.066 0.000 1.063 192 V CA -0.142 62.237 62.300 0.132 0.000 1.088 192 V CB 0.094 31.928 31.823 0.018 0.000 0.982 192 V HN 0.458 nan 8.190 nan 0.000 0.485 193 R N 6.351 126.498 120.500 -0.589 0.000 2.449 193 R HA 0.203 4.543 4.340 -0.000 0.000 0.296 193 R C -2.142 173.760 176.300 -0.664 0.000 1.047 193 R CA -1.079 54.215 56.100 -1.343 0.000 1.018 193 R CB 0.590 29.900 30.300 -1.649 0.000 0.962 193 R HN 0.568 nan 8.270 nan 0.000 0.428 194 P HA 0.070 nan 4.420 nan 0.000 0.274 194 P C -0.898 176.182 177.300 -0.368 0.000 1.246 194 P CA -0.260 62.638 63.100 -0.336 0.000 0.795 194 P CB 0.751 32.310 31.700 -0.236 0.000 1.006 195 E N -0.139 119.906 120.200 -0.258 0.000 2.392 195 E HA 0.289 4.639 4.350 -0.000 0.000 0.259 195 E C 1.131 177.568 176.600 -0.273 0.000 1.108 195 E CA 0.447 56.705 56.400 -0.236 0.000 0.916 195 E CB -0.065 29.544 29.700 -0.151 0.000 0.989 195 E HN 0.837 nan 8.360 nan 0.000 0.432 196 G N 1.293 109.937 108.800 -0.260 0.000 2.149 196 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 196 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 196 G C 0.498 175.080 174.900 -0.530 0.000 1.018 196 G CA 0.662 45.611 45.100 -0.250 0.000 0.728 196 G HN 0.571 nan 8.290 nan 0.000 0.508 197 T N -2.584 111.529 114.554 -0.735 0.000 3.337 197 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 197 T C -0.021 174.282 174.700 -0.662 0.000 0.998 197 T CA 0.120 61.347 62.100 -1.455 0.000 0.948 197 T CB 0.635 68.688 68.868 -1.358 0.000 1.170 197 T HN 0.233 nan 8.240 nan 0.000 0.508 198 D N 2.054 122.288 120.400 -0.278 0.000 2.458 198 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 198 D C 1.497 177.870 176.300 0.121 0.000 1.146 198 D CA 1.584 55.547 54.000 -0.062 0.000 0.877 198 D CB 0.926 41.704 40.800 -0.037 0.000 1.176 198 D HN 0.557 nan 8.370 nan 0.000 0.461 199 G N 2.159 111.039 108.800 0.133 0.000 2.205 199 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 199 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 199 G C 0.016 175.093 174.900 0.295 0.000 0.980 199 G CA -0.207 45.005 45.100 0.185 0.000 0.632 199 G HN 0.444 nan 8.290 nan 0.000 0.533 200 W N 2.349 123.665 121.300 0.027 0.000 2.231 200 W HA 0.476 5.136 4.660 -0.000 0.000 0.341 200 W C 1.526 178.078 176.519 0.055 0.000 1.298 200 W CA 0.453 57.823 57.345 0.042 0.000 1.266 200 W CB 0.024 29.517 29.460 0.056 0.000 1.172 200 W HN 0.454 nan 8.180 nan 0.000 0.568 201 T N -1.338 113.334 114.554 0.198 0.000 2.788 201 T HA 0.086 4.436 4.350 -0.000 0.000 0.280 201 T C 1.094 175.895 174.700 0.169 0.000 0.984 201 T CA -0.312 61.866 62.100 0.130 0.000 0.972 201 T CB 1.128 70.023 68.868 0.045 0.000 1.039 201 T HN 0.628 nan 8.240 nan 0.000 0.530 202 E N 0.213 120.485 120.200 0.120 0.000 2.085 202 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 202 E C 1.294 177.958 176.600 0.106 0.000 0.994 202 E CA 1.659 58.129 56.400 0.117 0.000 0.801 202 E CB -0.163 29.572 29.700 0.058 0.000 0.743 202 E HN 0.673 nan 8.360 nan 0.000 0.453 203 D N 0.327 120.766 120.400 0.065 0.000 2.117 203 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 203 D C 2.077 178.414 176.300 0.061 0.000 0.987 203 D CA 1.045 55.071 54.000 0.042 0.000 0.829 203 D CB -0.227 40.575 40.800 0.004 0.000 0.961 203 D HN 0.362 nan 8.370 nan 0.000 0.460 204 Q N -0.021 119.811 119.800 0.054 0.000 2.124 204 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 204 Q C 2.494 178.698 176.000 0.340 0.000 0.977 204 Q CA 0.681 56.491 55.803 0.011 0.000 0.850 204 Q CB -0.010 28.568 28.738 -0.266 0.000 0.901 204 Q HN 0.308 nan 8.270 nan 0.000 0.429 205 L N 0.101 121.603 121.223 0.465 0.000 2.027 205 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 205 L C 2.546 179.639 176.870 0.372 0.000 1.074 205 L CA 0.922 56.111 54.840 0.581 0.000 0.745 205 L CB -0.607 41.803 42.059 0.585 0.000 0.898 205 L HN 0.201 nan 8.230 nan 0.000 0.433 206 A N -0.261 122.675 122.820 0.193 0.000 1.978 206 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 206 A C 2.229 179.872 177.584 0.099 0.000 1.170 206 A CA 1.889 53.972 52.037 0.075 0.000 0.636 206 A CB -0.576 18.442 19.000 0.031 0.000 0.810 206 A HN 0.496 nan 8.150 nan 0.000 0.448 207 E N 0.152 120.430 120.200 0.129 0.000 2.160 207 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 207 E C 1.690 178.377 176.600 0.146 0.000 0.991 207 E CA 1.517 57.983 56.400 0.110 0.000 0.810 207 E CB -0.269 29.480 29.700 0.082 0.000 0.742 207 E HN 0.846 nan 8.360 nan 0.000 0.466 208 I N -2.151 118.557 120.570 0.229 0.000 3.793 208 I HA 0.121 4.291 4.170 -0.000 0.000 0.315 208 I C 0.111 176.344 176.117 0.193 0.000 1.275 208 I CA -0.216 61.223 61.300 0.231 0.000 1.214 208 I CB 0.772 38.961 38.000 0.315 0.000 1.018 208 I HN -0.223 nan 8.210 nan 0.000 0.439 209 V N 3.999 124.002 119.914 0.149 0.000 2.267 209 V HA 0.138 4.258 4.120 -0.000 0.000 0.254 209 V C 0.974 177.104 176.094 0.059 0.000 1.144 209 V CA -0.051 62.299 62.300 0.084 0.000 0.992 209 V CB -0.363 31.435 31.823 -0.043 0.000 1.199 209 V HN 0.539 nan 8.190 nan 0.000 0.493 210 T N 1.158 115.761 114.554 0.081 0.000 2.754 210 T HA 0.184 4.534 4.350 -0.000 0.000 0.286 210 T C 1.348 176.086 174.700 0.064 0.000 0.997 210 T CA -0.316 61.828 62.100 0.073 0.000 0.982 210 T CB 1.104 70.026 68.868 0.091 0.000 1.027 210 T HN 0.495 nan 8.240 nan 0.000 0.529 211 R N 0.302 120.844 120.500 0.069 0.000 2.091 211 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 211 R C 1.402 177.762 176.300 0.101 0.000 1.136 211 R CA 2.190 58.334 56.100 0.073 0.000 0.959 211 R CB -0.732 29.621 30.300 0.088 0.000 0.856 211 R HN 0.722 nan 8.270 nan 0.000 0.437 212 D N 0.034 120.516 120.400 0.137 0.000 2.178 212 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 212 D C 1.869 178.227 176.300 0.097 0.000 0.980 212 D CA 1.103 55.196 54.000 0.154 0.000 0.842 212 D CB -0.354 40.538 40.800 0.154 0.000 0.948 212 D HN 0.332 nan 8.370 nan 0.000 0.472 213 C N 0.021 119.372 119.300 0.085 0.000 2.450 213 C HA 0.033 4.493 4.460 -0.000 0.000 0.279 213 C C 2.706 177.732 174.990 0.061 0.000 1.335 213 C CA 0.030 59.096 59.018 0.079 0.000 1.749 213 C CB -0.951 26.844 27.740 0.092 0.000 1.963 213 C HN 0.335 nan 8.230 nan 0.000 0.501 214 L N 0.089 121.335 121.223 0.039 0.000 2.395 214 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 214 L C 2.161 179.035 176.870 0.008 0.000 1.130 214 L CA 1.092 55.934 54.840 0.002 0.000 0.826 214 L CB -0.326 41.712 42.059 -0.035 0.000 0.941 214 L HN 0.353 nan 8.230 nan 0.000 0.451 215 I N -0.945 119.658 120.570 0.056 0.000 2.703 215 I HA 0.044 4.214 4.170 -0.000 0.000 0.259 215 I C 1.649 177.855 176.117 0.147 0.000 1.151 215 I CA 0.964 62.334 61.300 0.118 0.000 1.470 215 I CB 0.017 38.145 38.000 0.214 0.000 1.112 215 I HN 0.387 nan 8.210 nan 0.000 0.437 216 G N 0.624 109.486 108.800 0.104 0.000 2.192 216 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 216 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 216 G C 0.888 175.809 174.900 0.034 0.000 0.999 216 G CA 0.254 45.407 45.100 0.089 0.000 0.659 216 G HN 0.260 nan 8.290 nan 0.000 0.503 217 V N -2.354 117.530 119.914 -0.049 0.000 3.541 217 V HA 0.750 4.870 4.120 -0.000 0.000 0.267 217 V C 0.937 176.948 176.094 -0.139 0.000 1.213 217 V CA 1.310 63.441 62.300 -0.281 0.000 1.149 217 V CB -0.029 31.198 31.823 -0.993 0.000 0.822 217 V HN 1.897 nan 8.190 nan 0.000 0.462 218 A N 0.172 122.981 122.820 -0.019 0.000 2.566 218 A HA 0.877 5.197 4.320 -0.000 0.000 0.292 218 A C -0.711 176.913 177.584 0.066 0.000 1.112 218 A CA -0.035 52.027 52.037 0.041 0.000 0.707 218 A CB 2.108 21.145 19.000 0.062 0.000 1.302 218 A HN 1.216 nan 8.150 nan 0.000 0.409 219 V N -1.399 118.561 119.914 0.076 0.000 2.769 219 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 219 V C -2.768 173.389 176.094 0.104 0.000 1.061 219 V CA -2.382 59.973 62.300 0.092 0.000 0.931 219 V CB 1.559 33.425 31.823 0.072 0.000 1.010 219 V HN 0.781 nan 8.190 nan 0.000 0.433 220 P HA 0.346 nan 4.420 nan 0.000 0.271 220 P C -1.085 176.274 177.300 0.099 0.000 1.216 220 P CA -0.055 63.143 63.100 0.163 0.000 0.776 220 P CB 0.637 32.515 31.700 0.297 0.000 0.881 221 K N 3.589 124.048 120.400 0.100 0.000 2.482 221 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 221 K C -2.751 173.911 176.600 0.103 0.000 0.936 221 K CA -2.306 54.019 56.287 0.063 0.000 0.791 221 K CB 1.876 34.413 32.500 0.062 0.000 1.213 221 K HN 0.209 nan 8.250 nan 0.000 0.428 222 P HA -0.046 nan 4.420 nan 0.000 0.264 222 P C 0.679 178.116 177.300 0.228 0.000 1.193 222 P CA 1.086 64.323 63.100 0.227 0.000 0.763 222 P CB 0.612 32.382 31.700 0.118 0.000 0.810 223 G N 2.322 111.285 108.800 0.271 0.000 2.241 223 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 223 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 223 G C -0.025 174.948 174.900 0.121 0.000 0.998 223 G CA -0.374 44.822 45.100 0.159 0.000 0.621 223 G HN 0.462 nan 8.290 nan 0.000 0.519 224 I N 2.366 123.015 120.570 0.132 0.000 2.328 224 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 224 I C 1.159 177.346 176.117 0.116 0.000 1.012 224 I CA 0.299 61.663 61.300 0.106 0.000 1.195 224 I CB 1.761 39.819 38.000 0.097 0.000 1.350 224 I HN 0.240 nan 8.210 nan 0.000 0.464 225 T N 2.192 116.802 114.554 0.094 0.000 3.182 225 T HA 0.459 4.809 4.350 -0.000 0.000 0.277 225 T C 0.060 174.803 174.700 0.073 0.000 1.013 225 T CA -0.335 61.818 62.100 0.088 0.000 0.900 225 T CB -0.023 68.887 68.868 0.071 0.000 1.098 225 T HN 0.280 nan 8.240 nan 0.000 0.543 226 V N 0.867 120.826 119.914 0.074 0.000 3.049 226 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 226 V C -1.372 174.771 176.094 0.082 0.000 1.148 226 V CA -1.236 61.105 62.300 0.069 0.000 0.990 226 V CB 2.167 34.025 31.823 0.057 0.000 1.039 226 V HN 0.331 nan 8.190 nan 0.000 0.430 227 N N 2.840 121.595 118.700 0.092 0.000 2.416 227 N HA 0.278 5.018 4.740 -0.000 0.000 0.246 227 N C 0.226 175.798 175.510 0.103 0.000 1.260 227 N CA 0.611 53.730 53.050 0.114 0.000 0.897 227 N CB 1.057 39.632 38.487 0.148 0.000 1.110 227 N HN 1.030 nan 8.380 nan 0.000 0.439 228 A N 1.379 124.263 122.820 0.106 0.000 2.531 228 A HA -0.025 4.295 4.320 -0.000 0.000 0.236 228 A C 0.732 178.363 177.584 0.078 0.000 1.062 228 A CA 0.023 52.110 52.037 0.084 0.000 0.760 228 A CB 0.011 19.062 19.000 0.085 0.000 0.995 228 A HN 0.644 nan 8.150 nan 0.000 0.501 229 K N 1.570 122.003 120.400 0.056 0.000 2.350 229 K HA 0.270 4.590 4.320 -0.000 0.000 0.279 229 K C 0.221 176.842 176.600 0.035 0.000 1.027 229 K CA 0.038 56.354 56.287 0.049 0.000 0.969 229 K CB 0.273 32.794 32.500 0.036 0.000 0.954 229 K HN 0.872 nan 8.250 nan 0.000 0.474 230 R N 2.762 123.287 120.500 0.042 0.000 2.817 230 R HA 0.505 4.845 4.340 -0.000 0.000 0.268 230 R C -2.758 173.561 176.300 0.032 0.000 1.027 230 R CA -2.004 54.108 56.100 0.019 0.000 0.928 230 R CB -0.107 30.198 30.300 0.007 0.000 1.228 230 R HN 0.359 nan 8.270 nan 0.000 0.469 231 P HA 0.064 nan 4.420 nan 0.000 0.267 231 P C -1.037 176.291 177.300 0.046 0.000 1.200 231 P CA -0.385 62.730 63.100 0.025 0.000 0.772 231 P CB 0.574 32.282 31.700 0.014 0.000 0.855 232 V N 4.060 123.998 119.914 0.039 0.000 2.376 232 V HA 0.179 4.299 4.120 -0.000 0.000 0.287 232 V C -0.138 175.975 176.094 0.031 0.000 1.015 232 V CA -0.788 61.537 62.300 0.043 0.000 0.834 232 V CB 1.370 33.215 31.823 0.037 0.000 1.001 232 V HN 0.395 nan 8.190 nan 0.000 0.428 233 L N 6.513 127.756 121.223 0.033 0.000 2.360 233 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 233 L C 0.366 177.245 176.870 0.015 0.000 1.121 233 L CA 0.307 55.161 54.840 0.023 0.000 0.845 233 L CB 0.365 42.439 42.059 0.024 0.000 1.143 233 L HN 0.535 nan 8.230 nan 0.000 0.452 234 K N 4.223 124.630 120.400 0.013 0.000 2.237 234 K HA 0.590 4.910 4.320 -0.000 0.000 0.270 234 K C -0.176 176.428 176.600 0.006 0.000 1.015 234 K CA -0.344 55.949 56.287 0.009 0.000 0.949 234 K CB 0.881 33.388 32.500 0.011 0.000 0.976 234 K HN 0.802 nan 8.250 nan 0.000 0.472 235 A N 1.524 124.346 122.820 0.003 0.000 2.286 235 A HA 0.081 4.401 4.320 -0.000 0.000 0.286 235 A C 0.868 178.457 177.584 0.008 0.000 1.097 235 A CA -0.435 51.601 52.037 -0.001 0.000 0.821 235 A CB 0.562 19.559 19.000 -0.006 0.000 1.076 235 A HN 0.905 nan 8.150 nan 0.000 0.490 236 N N -0.080 118.628 118.700 0.012 0.000 2.106 236 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 236 N C 0.740 176.263 175.510 0.022 0.000 1.029 236 N CA 1.527 54.591 53.050 0.023 0.000 0.848 236 N CB 0.035 38.544 38.487 0.036 0.000 1.007 236 N HN 0.598 nan 8.380 nan 0.000 0.423 237 R N 0.439 120.952 120.500 0.021 0.000 2.629 237 R HA 0.287 4.627 4.340 -0.000 0.000 0.275 237 R C -2.510 173.801 176.300 0.017 0.000 1.719 237 R CA -1.432 54.681 56.100 0.022 0.000 1.472 237 R CB 0.803 31.121 30.300 0.030 0.000 1.237 237 R HN 0.246 nan 8.270 nan 0.000 0.589 238 P HA 0.037 nan 4.420 nan 0.000 0.269 238 P C 0.310 177.619 177.300 0.014 0.000 1.209 238 P CA -0.278 62.828 63.100 0.009 0.000 0.776 238 P CB 1.083 32.786 31.700 0.006 0.000 0.876 239 V N 0.000 119.925 119.914 0.019 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.319 62.300 0.031 0.000 1.235 239 V CB 0.000 31.859 31.823 0.060 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556