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 2gbb_1_C DATA FIRST_RESID 31 DATA SEQUENCE QQcGQTAPLI NERLSYXKDV AGYKAENHLP IEDRIQEEKV INSAXAQAES DATA SEQUENCE LGLNGESIKP LXVAQINAAK AIQYRYRADW LSQPEPGWQP KPLDDVRANI DATA SEQUENCE GELSTKILEQ IAEELKTcKP AEXGDKAHFI NTIRQHNLTS ADVEAIFSTF DATA SEQUENCE NQVKLK 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.016 176.000 0.027 0.000 1.003 31 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 31 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 32 Q N -0.132 119.685 119.800 0.028 0.000 2.342 32 Q HA 0.196 4.536 4.340 0.000 0.000 0.261 32 Q C 0.133 176.159 176.000 0.043 0.000 0.841 32 Q CA 0.573 56.396 55.803 0.033 0.000 0.969 32 Q CB 0.807 29.561 28.738 0.027 0.000 1.136 32 Q HN 0.536 nan 8.270 nan 0.000 0.528 33 c N 0.564 119.188 118.600 0.040 0.000 2.562 33 c HA 0.817 5.387 4.570 0.000 0.000 0.332 33 c C 1.186 175.305 174.090 0.047 0.000 1.201 33 c CA 0.167 56.526 56.329 0.051 0.000 1.803 33 c CB 0.985 43.519 42.510 0.040 0.000 2.328 33 c HN 0.753 nan 8.230 nan 0.000 0.500 34 G N 1.774 110.619 108.800 0.075 0.000 2.225 34 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 34 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 34 G C 0.344 175.291 174.900 0.078 0.000 1.024 34 G CA 0.396 45.527 45.100 0.051 0.000 0.784 34 G HN 0.762 nan 8.290 nan 0.000 0.507 35 Q N -0.735 119.123 119.800 0.097 0.000 2.198 35 Q HA 0.176 4.516 4.340 0.000 0.000 0.209 35 Q C 1.999 178.033 176.000 0.058 0.000 0.848 35 Q CA 0.839 56.686 55.803 0.073 0.000 0.974 35 Q CB 0.243 29.017 28.738 0.060 0.000 1.115 35 Q HN 0.509 nan 8.270 nan 0.000 0.494 36 T N 0.399 114.997 114.554 0.074 0.000 2.894 36 T HA 0.015 4.365 4.350 0.000 0.000 0.258 36 T C 1.905 176.521 174.700 -0.141 0.000 1.043 36 T CA 1.070 63.196 62.100 0.043 0.000 1.141 36 T CB 0.058 69.049 68.868 0.204 0.000 0.873 36 T HN 0.360 nan 8.240 nan 0.000 0.449 37 A N 2.418 125.021 122.820 -0.363 0.000 1.917 37 A HA -0.076 4.244 4.320 0.000 0.000 0.219 37 A C 0.088 177.461 177.584 -0.352 0.000 1.182 37 A CA 1.549 53.181 52.037 -0.674 0.000 0.633 37 A CB -1.691 16.690 19.000 -1.032 0.000 0.819 37 A HN 0.368 nan 8.150 nan 0.000 0.448 38 P HA -0.133 nan 4.420 nan 0.000 0.218 38 P C 1.358 178.610 177.300 -0.080 0.000 1.148 38 P CA 0.912 63.940 63.100 -0.120 0.000 0.822 38 P CB -0.120 31.545 31.700 -0.059 0.000 0.784 39 L N -1.779 119.408 121.223 -0.060 0.000 2.109 39 L HA -0.089 4.252 4.340 0.000 0.000 0.207 39 L C 2.410 179.274 176.870 -0.011 0.000 1.086 39 L CA 1.097 55.930 54.840 -0.012 0.000 0.760 39 L CB -0.710 41.358 42.059 0.015 0.000 0.910 39 L HN -0.076 nan 8.230 nan 0.000 0.437 40 I N 0.266 120.801 120.570 -0.059 0.000 2.179 40 I HA -0.310 3.860 4.170 0.000 0.000 0.242 40 I C 2.350 178.440 176.117 -0.044 0.000 1.088 40 I CA 1.517 62.791 61.300 -0.044 0.000 1.357 40 I CB -0.356 37.584 38.000 -0.100 0.000 1.051 40 I HN 0.357 nan 8.210 nan 0.000 0.409 41 N N 1.070 119.711 118.700 -0.098 0.000 2.061 41 N HA -0.291 4.449 4.740 0.000 0.000 0.193 41 N C 1.831 177.321 175.510 -0.033 0.000 1.030 41 N CA 1.868 54.871 53.050 -0.077 0.000 0.856 41 N CB -0.110 38.309 38.487 -0.113 0.000 1.023 41 N HN 0.300 nan 8.380 nan 0.000 0.424 42 E N -0.009 120.181 120.200 -0.017 0.000 2.077 42 E HA -0.220 4.131 4.350 0.000 0.000 0.193 42 E C 2.172 178.837 176.600 0.107 0.000 0.989 42 E CA 0.685 57.095 56.400 0.016 0.000 0.800 42 E CB -0.093 29.632 29.700 0.043 0.000 0.746 42 E HN 0.317 nan 8.360 nan 0.000 0.452 43 R N 0.311 120.892 120.500 0.136 0.000 2.083 43 R HA -0.151 4.189 4.340 0.000 0.000 0.237 43 R C 2.420 178.837 176.300 0.194 0.000 1.137 43 R CA 1.386 57.607 56.100 0.201 0.000 0.951 43 R CB -0.265 30.103 30.300 0.114 0.000 0.851 43 R HN 0.258 nan 8.270 nan 0.000 0.434 44 L N 0.808 122.090 121.223 0.099 0.000 2.275 44 L HA -0.109 4.231 4.340 0.000 0.000 0.215 44 L C 2.368 179.271 176.870 0.054 0.000 1.119 44 L CA 1.202 56.088 54.840 0.077 0.000 0.790 44 L CB -0.294 41.790 42.059 0.043 0.000 0.919 44 L HN 0.352 nan 8.230 nan 0.000 0.443 45 S N -1.679 114.013 115.700 -0.014 0.000 2.515 45 S HA -0.081 4.389 4.470 0.000 0.000 0.231 45 S C 0.765 175.240 174.600 -0.209 0.000 0.987 45 S CA 0.090 58.213 58.200 -0.128 0.000 0.936 45 S CB -0.329 62.728 63.200 -0.238 0.000 0.766 45 S HN 0.240 nan 8.310 nan 0.000 0.528 49 D N 1.402 121.989 120.400 0.313 0.000 2.123 49 D HA -0.121 4.519 4.640 0.000 0.000 0.196 49 D C 1.784 178.298 176.300 0.357 0.000 0.992 49 D CA 1.760 56.029 54.000 0.448 0.000 0.833 49 D CB 0.224 41.222 40.800 0.331 0.000 0.954 49 D HN 0.083 nan 8.370 nan 0.000 0.455 50 V N 1.687 121.761 119.914 0.268 0.000 2.358 50 V HA -0.222 3.898 4.120 0.000 0.000 0.246 50 V C 2.619 178.911 176.094 0.331 0.000 1.047 50 V CA 1.662 64.111 62.300 0.247 0.000 1.035 50 V CB -0.736 31.179 31.823 0.154 0.000 0.658 50 V HN 0.156 nan 8.190 nan 0.000 0.452 51 A N 0.660 123.660 122.820 0.301 0.000 1.883 51 A HA -0.161 4.159 4.320 0.000 0.000 0.217 51 A C 2.403 180.333 177.584 0.576 0.000 1.186 51 A CA 2.224 54.476 52.037 0.358 0.000 0.624 51 A CB -1.248 17.897 19.000 0.241 0.000 0.822 51 A HN 0.539 nan 8.150 nan 0.000 0.444 52 G N -2.091 107.101 108.800 0.654 0.000 2.421 52 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 52 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 52 G C 1.502 176.521 174.900 0.198 0.000 1.143 52 G CA 1.124 46.468 45.100 0.407 0.000 0.784 52 G HN 0.648 nan 8.290 nan 0.000 0.541 53 Y N 1.600 121.974 120.300 0.123 0.000 2.128 53 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 53 Y C 2.675 178.608 175.900 0.055 0.000 1.154 53 Y CA 2.285 60.410 58.100 0.041 0.000 1.149 53 Y CB -0.133 38.352 38.460 0.041 0.000 0.976 53 Y HN 0.131 nan 8.280 nan 0.000 0.505 54 K N 0.069 120.460 120.400 -0.014 0.000 2.057 54 K HA -0.080 4.240 4.320 0.000 0.000 0.206 54 K C 2.408 178.983 176.600 -0.041 0.000 1.050 54 K CA 0.998 57.223 56.287 -0.104 0.000 0.935 54 K CB -0.361 32.211 32.500 0.119 0.000 0.715 54 K HN 0.434 nan 8.250 nan 0.000 0.439 55 A N 1.730 124.614 122.820 0.107 0.000 1.877 55 A HA -0.208 4.112 4.320 0.000 0.000 0.216 55 A C 1.928 179.522 177.584 0.017 0.000 1.186 55 A CA 1.472 53.608 52.037 0.165 0.000 0.620 55 A CB -0.439 18.754 19.000 0.321 0.000 0.822 55 A HN 0.266 nan 8.150 nan 0.000 0.443 56 E N -0.097 120.039 120.200 -0.107 0.000 2.130 56 E HA -0.179 4.171 4.350 0.000 0.000 0.196 56 E C 1.008 177.388 176.600 -0.367 0.000 0.998 56 E CA 1.231 57.502 56.400 -0.214 0.000 0.806 56 E CB -0.170 29.405 29.700 -0.208 0.000 0.738 56 E HN 0.550 nan 8.360 nan 0.000 0.459 57 N N -0.050 118.428 118.700 -0.370 0.000 2.336 57 N HA -0.012 4.729 4.740 0.000 0.000 0.189 57 N C -0.684 174.681 175.510 -0.241 0.000 1.113 57 N CA 0.273 53.096 53.050 -0.379 0.000 0.858 57 N CB 0.210 38.429 38.487 -0.446 0.000 0.970 57 N HN 0.311 nan 8.380 nan 0.000 0.471 58 H N -0.526 118.498 119.070 -0.078 0.000 2.791 58 H HA -0.142 4.414 4.556 0.000 0.000 0.302 58 H C -0.515 174.800 175.328 -0.022 0.000 1.198 58 H CA -0.077 55.956 56.048 -0.025 0.000 1.145 58 H CB -1.756 27.998 29.762 -0.013 0.000 1.385 58 H HN 0.192 nan 8.280 nan 0.000 0.409 59 L N 1.533 122.787 121.223 0.051 0.000 2.343 59 L HA 0.416 4.757 4.340 0.000 0.000 0.275 59 L C -1.561 175.349 176.870 0.067 0.000 1.056 59 L CA -2.087 52.775 54.840 0.036 0.000 0.804 59 L CB 0.703 42.749 42.059 -0.020 0.000 1.203 59 L HN -0.054 nan 8.230 nan 0.000 0.440 60 P HA 0.041 nan 4.420 nan 0.000 0.269 60 P C 0.614 177.942 177.300 0.047 0.000 1.209 60 P CA -0.315 62.833 63.100 0.079 0.000 0.776 60 P CB 0.924 32.672 31.700 0.081 0.000 0.876 61 I N 0.263 120.830 120.570 -0.005 0.000 2.315 61 I HA -0.077 4.094 4.170 0.000 0.000 0.248 61 I C 1.281 177.339 176.117 -0.098 0.000 1.117 61 I CA 1.191 62.392 61.300 -0.166 0.000 1.404 61 I CB -1.005 36.581 38.000 -0.689 0.000 1.071 61 I HN 0.510 nan 8.210 nan 0.000 0.419 62 E N 1.990 122.187 120.200 -0.004 0.000 2.194 62 E HA 0.064 4.415 4.350 0.000 0.000 0.284 62 E C -0.824 175.807 176.600 0.052 0.000 1.035 62 E CA -0.167 56.260 56.400 0.044 0.000 0.836 62 E CB 0.686 30.454 29.700 0.113 0.000 1.070 62 E HN 0.001 nan 8.360 nan 0.000 0.401 63 D N 4.331 124.758 120.400 0.045 0.000 2.389 63 D HA 0.176 4.816 4.640 0.000 0.000 0.256 63 D C 0.286 176.611 176.300 0.041 0.000 1.239 63 D CA -0.390 53.639 54.000 0.048 0.000 0.925 63 D CB 0.643 41.475 40.800 0.054 0.000 1.145 63 D HN 0.483 nan 8.370 nan 0.000 0.542 64 R N 2.585 123.109 120.500 0.041 0.000 2.148 64 R HA 0.012 4.352 4.340 0.000 0.000 0.223 64 R C 1.783 178.101 176.300 0.030 0.000 1.088 64 R CA 0.493 56.614 56.100 0.036 0.000 0.985 64 R CB 0.243 30.564 30.300 0.035 0.000 0.880 64 R HN 0.483 nan 8.270 nan 0.000 0.451 65 I N 0.951 121.539 120.570 0.030 0.000 2.179 65 I HA -0.264 3.906 4.170 0.000 0.000 0.242 65 I C 2.448 178.578 176.117 0.022 0.000 1.088 65 I CA 1.485 62.800 61.300 0.025 0.000 1.357 65 I CB -1.101 36.914 38.000 0.025 0.000 1.051 65 I HN 0.151 nan 8.210 nan 0.000 0.409 66 Q N 1.507 121.322 119.800 0.025 0.000 2.124 66 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 66 Q C 2.013 178.024 176.000 0.018 0.000 0.977 66 Q CA 1.775 57.589 55.803 0.019 0.000 0.850 66 Q CB -0.142 28.609 28.738 0.023 0.000 0.901 66 Q HN 0.536 nan 8.270 nan 0.000 0.429 67 E N -0.232 119.982 120.200 0.024 0.000 2.072 67 E HA -0.168 4.182 4.350 0.000 0.000 0.191 67 E C 1.918 178.531 176.600 0.022 0.000 0.985 67 E CA 1.122 57.537 56.400 0.025 0.000 0.801 67 E CB -0.025 29.693 29.700 0.031 0.000 0.750 67 E HN 0.384 nan 8.360 nan 0.000 0.452 68 E N 1.019 121.232 120.200 0.021 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 1.885 178.493 176.600 0.014 0.000 0.985 68 E CA 0.759 57.170 56.400 0.018 0.000 0.814 68 E CB -0.129 29.581 29.700 0.017 0.000 0.752 68 E HN 0.215 nan 8.360 nan 0.000 0.466 69 K N 1.152 121.559 120.400 0.012 0.000 2.026 69 K HA -0.099 4.221 4.320 0.000 0.000 0.208 69 K C 2.124 178.728 176.600 0.006 0.000 1.048 69 K CA 1.104 57.395 56.287 0.007 0.000 0.929 69 K CB 0.046 32.548 32.500 0.004 0.000 0.713 69 K HN -0.078 nan 8.250 nan 0.000 0.439 70 V N 1.749 121.668 119.914 0.008 0.000 2.343 70 V HA -0.253 3.867 4.120 0.000 0.000 0.247 70 V C 2.314 178.416 176.094 0.015 0.000 1.051 70 V CA 1.743 64.049 62.300 0.010 0.000 1.036 70 V CB -0.300 31.531 31.823 0.013 0.000 0.654 70 V HN 0.323 nan 8.190 nan 0.000 0.451 71 I N 0.195 120.775 120.570 0.017 0.000 2.252 71 I HA -0.191 3.979 4.170 0.000 0.000 0.245 71 I C 2.345 178.471 176.117 0.015 0.000 1.102 71 I CA 1.318 62.629 61.300 0.019 0.000 1.385 71 I CB -0.508 37.504 38.000 0.020 0.000 1.064 71 I HN 0.333 nan 8.210 nan 0.000 0.414 72 N N 0.445 119.152 118.700 0.012 0.000 2.166 72 N HA -0.126 4.614 4.740 0.000 0.000 0.186 72 N C 2.037 177.552 175.510 0.007 0.000 1.019 72 N CA 1.319 54.374 53.050 0.009 0.000 0.856 72 N CB -0.259 38.232 38.487 0.008 0.000 0.993 72 N HN 0.198 nan 8.380 nan 0.000 0.426 73 S N 0.802 116.506 115.700 0.007 0.000 2.368 73 S HA 0.054 4.524 4.470 0.000 0.000 0.224 73 S C 1.200 175.805 174.600 0.008 0.000 1.029 73 S CA 0.648 58.851 58.200 0.005 0.000 0.988 73 S CB -0.215 62.986 63.200 0.001 0.000 0.838 73 S HN 0.520 nan 8.310 nan 0.000 0.462 77 Q N 0.291 120.096 119.800 0.008 0.000 2.046 77 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 77 Q C 2.385 178.391 176.000 0.010 0.000 0.975 77 Q CA 1.502 57.311 55.803 0.009 0.000 0.836 77 Q CB -0.273 28.473 28.738 0.012 0.000 0.896 77 Q HN 0.764 nan 8.270 nan 0.000 0.428 78 A N 1.721 124.548 122.820 0.012 0.000 1.929 78 A HA -0.346 3.974 4.320 0.000 0.000 0.221 78 A C 1.892 179.479 177.584 0.005 0.000 1.211 78 A CA 2.069 54.111 52.037 0.009 0.000 0.657 78 A CB -0.767 18.238 19.000 0.008 0.000 0.827 78 A HN 0.408 nan 8.150 nan 0.000 0.462 79 E N -0.330 119.873 120.200 0.004 0.000 2.048 79 E HA -0.232 4.119 4.350 0.000 0.000 0.202 79 E C 2.461 179.063 176.600 0.002 0.000 1.021 79 E CA 1.993 58.394 56.400 0.002 0.000 0.825 79 E CB -0.264 29.438 29.700 0.002 0.000 0.756 79 E HN 0.859 nan 8.360 nan 0.000 0.454 80 S N 0.660 116.362 115.700 0.004 0.000 2.399 80 S HA -0.107 4.364 4.470 0.000 0.000 0.231 80 S C 1.932 176.535 174.600 0.005 0.000 1.022 80 S CA 0.802 59.004 58.200 0.004 0.000 0.983 80 S CB -0.334 62.869 63.200 0.005 0.000 0.803 80 S HN 0.181 nan 8.310 nan 0.000 0.480 81 L N 1.111 122.338 121.223 0.007 0.000 2.591 81 L HA 0.323 4.663 4.340 0.000 0.000 0.228 81 L C 1.751 178.624 176.870 0.005 0.000 1.133 81 L CA 0.300 55.145 54.840 0.008 0.000 0.880 81 L CB -0.680 41.387 42.059 0.013 0.000 1.033 81 L HN 0.578 nan 8.230 nan 0.000 0.450 82 G N 0.662 109.463 108.800 0.001 0.000 2.147 82 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 82 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 82 G C 0.096 174.993 174.900 -0.006 0.000 1.005 82 G CA -0.071 45.028 45.100 -0.002 0.000 0.713 82 G HN 0.240 nan 8.290 nan 0.000 0.515 83 L N 0.197 121.417 121.223 -0.005 0.000 2.379 83 L HA 0.391 4.732 4.340 0.000 0.000 0.269 83 L C 0.958 177.820 176.870 -0.012 0.000 1.084 83 L CA -1.095 53.738 54.840 -0.011 0.000 0.802 83 L CB 0.925 42.979 42.059 -0.008 0.000 1.175 83 L HN 0.211 nan 8.230 nan 0.000 0.448 84 N N 1.246 119.934 118.700 -0.019 0.000 2.452 84 N HA -0.019 4.721 4.740 0.000 0.000 0.266 84 N C 0.848 176.350 175.510 -0.014 0.000 1.209 84 N CA 0.500 53.540 53.050 -0.018 0.000 0.929 84 N CB 1.740 40.212 38.487 -0.025 0.000 1.063 84 N HN 0.800 nan 8.380 nan 0.000 0.472 85 G N 3.422 112.217 108.800 -0.008 0.000 2.421 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 85 G C 1.207 176.105 174.900 -0.004 0.000 1.171 85 G CA 0.550 45.647 45.100 -0.004 0.000 0.775 85 G HN 0.671 nan 8.290 nan 0.000 0.543 86 E N 0.968 121.164 120.200 -0.006 0.000 2.204 86 E HA -0.116 4.234 4.350 0.000 0.000 0.195 86 E C 2.705 179.299 176.600 -0.010 0.000 0.990 86 E CA 1.249 57.645 56.400 -0.006 0.000 0.821 86 E CB -0.170 29.525 29.700 -0.008 0.000 0.750 86 E HN 0.503 nan 8.360 nan 0.000 0.477 87 S N -0.486 115.203 115.700 -0.017 0.000 2.481 87 S HA -0.054 4.416 4.470 0.000 0.000 0.231 87 S C 1.762 176.348 174.600 -0.022 0.000 0.996 87 S CA 0.396 58.579 58.200 -0.028 0.000 0.942 87 S CB -0.045 63.130 63.200 -0.042 0.000 0.768 87 S HN 0.198 nan 8.310 nan 0.000 0.520 88 I N 1.530 122.096 120.570 -0.008 0.000 3.030 88 I HA 0.138 4.308 4.170 0.000 0.000 0.270 88 I C 2.362 178.490 176.117 0.019 0.000 1.211 88 I CA 0.607 61.912 61.300 0.008 0.000 1.479 88 I CB -0.685 37.323 38.000 0.014 0.000 1.105 88 I HN 0.394 nan 8.210 nan 0.000 0.447 89 K N 1.571 121.979 120.400 0.013 0.000 2.032 89 K HA -0.155 4.165 4.320 0.000 0.000 0.209 89 K C -0.555 176.059 176.600 0.024 0.000 1.048 89 K CA 1.636 57.934 56.287 0.018 0.000 0.927 89 K CB -0.689 31.819 32.500 0.012 0.000 0.712 89 K HN 0.147 nan 8.250 nan 0.000 0.441 90 P HA -0.154 nan 4.420 nan 0.000 0.217 90 P C 0.714 178.038 177.300 0.040 0.000 1.150 90 P CA 0.773 63.886 63.100 0.022 0.000 0.832 90 P CB 0.099 31.803 31.700 0.007 0.000 0.787 94 A N -0.051 122.809 122.820 0.066 0.000 1.877 94 A HA -0.250 4.070 4.320 0.000 0.000 0.216 94 A C 1.871 179.506 177.584 0.085 0.000 1.186 94 A CA 2.409 54.493 52.037 0.078 0.000 0.620 94 A CB -0.418 18.638 19.000 0.093 0.000 0.822 94 A HN 0.672 nan 8.150 nan 0.000 0.443 95 Q N -0.698 119.155 119.800 0.089 0.000 2.079 95 Q HA -0.067 4.274 4.340 0.000 0.000 0.200 95 Q C 2.069 178.111 176.000 0.071 0.000 0.974 95 Q CA 1.375 57.230 55.803 0.086 0.000 0.840 95 Q CB -0.285 28.506 28.738 0.088 0.000 0.898 95 Q HN 0.734 nan 8.270 nan 0.000 0.430 96 I N 1.245 121.853 120.570 0.063 0.000 2.226 96 I HA -0.281 3.890 4.170 0.000 0.000 0.245 96 I C 1.780 177.932 176.117 0.059 0.000 1.100 96 I CA 0.754 62.087 61.300 0.055 0.000 1.374 96 I CB -0.272 37.757 38.000 0.049 0.000 1.057 96 I HN 0.207 nan 8.210 nan 0.000 0.413 97 N N 1.123 119.863 118.700 0.066 0.000 2.120 97 N HA -0.145 4.595 4.740 0.000 0.000 0.188 97 N C 1.897 177.453 175.510 0.077 0.000 1.024 97 N CA 1.673 54.769 53.050 0.076 0.000 0.852 97 N CB -0.434 38.096 38.487 0.071 0.000 1.003 97 N HN 0.362 nan 8.380 nan 0.000 0.424 98 A N 0.847 123.708 122.820 0.069 0.000 1.877 98 A HA 0.014 4.334 4.320 0.000 0.000 0.216 98 A C 2.358 179.977 177.584 0.058 0.000 1.186 98 A CA 2.011 54.085 52.037 0.062 0.000 0.620 98 A CB -0.949 18.090 19.000 0.065 0.000 0.822 98 A HN 0.317 nan 8.150 nan 0.000 0.443 99 A N -0.098 122.758 122.820 0.059 0.000 1.883 99 A HA -0.189 4.131 4.320 0.000 0.000 0.217 99 A C 2.123 179.728 177.584 0.034 0.000 1.186 99 A CA 1.856 53.926 52.037 0.056 0.000 0.624 99 A CB -0.488 18.546 19.000 0.056 0.000 0.822 99 A HN 0.537 nan 8.150 nan 0.000 0.444 100 K N -0.377 120.036 120.400 0.021 0.000 2.063 100 K HA -0.101 4.219 4.320 0.000 0.000 0.208 100 K C 2.324 178.951 176.600 0.045 0.000 1.048 100 K CA 1.139 57.398 56.287 -0.046 0.000 0.928 100 K CB -0.355 32.147 32.500 0.005 0.000 0.713 100 K HN 0.458 nan 8.250 nan 0.000 0.442 101 A N 1.680 124.581 122.820 0.136 0.000 1.877 101 A HA -0.155 4.166 4.320 0.000 0.000 0.216 101 A C 2.141 179.770 177.584 0.075 0.000 1.186 101 A CA 1.283 53.416 52.037 0.160 0.000 0.620 101 A CB -0.605 18.444 19.000 0.082 0.000 0.822 101 A HN 0.174 nan 8.150 nan 0.000 0.443 102 I N -0.531 120.060 120.570 0.034 0.000 2.208 102 I HA -0.354 3.816 4.170 0.000 0.000 0.245 102 I C 2.848 179.008 176.117 0.072 0.000 1.097 102 I CA 1.760 63.070 61.300 0.016 0.000 1.363 102 I CB -0.427 37.623 38.000 0.083 0.000 1.051 102 I HN 0.464 nan 8.210 nan 0.000 0.413 103 Q N -0.494 119.342 119.800 0.060 0.000 2.046 103 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 103 Q C 2.276 178.282 176.000 0.009 0.000 0.975 103 Q CA 1.563 57.391 55.803 0.042 0.000 0.836 103 Q CB -0.200 28.499 28.738 -0.065 0.000 0.896 103 Q HN 0.440 nan 8.270 nan 0.000 0.428 104 Y N 0.897 121.204 120.300 0.010 0.000 2.165 104 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 104 Y C 2.314 178.155 175.900 -0.098 0.000 1.155 104 Y CA 1.235 59.321 58.100 -0.022 0.000 1.164 104 Y CB -0.170 38.276 38.460 -0.023 0.000 0.978 104 Y HN 0.029 nan 8.280 nan 0.000 0.513 105 R N -1.519 118.983 120.500 0.003 0.000 2.073 105 R HA -0.199 4.141 4.340 0.000 0.000 0.234 105 R C 2.074 178.141 176.300 -0.389 0.000 1.134 105 R CA 1.740 57.714 56.100 -0.211 0.000 0.952 105 R CB -0.746 29.371 30.300 -0.305 0.000 0.850 105 R HN 0.311 nan 8.270 nan 0.000 0.433 106 Y N 0.814 120.859 120.300 -0.425 0.000 2.114 106 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 106 Y C 2.578 177.945 175.900 -0.889 0.000 1.165 106 Y CA 1.341 58.895 58.100 -0.910 0.000 1.148 106 Y CB -0.186 37.551 38.460 -1.204 0.000 0.972 106 Y HN -0.081 nan 8.280 nan 0.000 0.504 107 R N 0.008 120.380 120.500 -0.213 0.000 2.083 107 R HA -0.182 4.158 4.340 0.000 0.000 0.237 107 R C 2.443 178.774 176.300 0.052 0.000 1.137 107 R CA 1.245 57.383 56.100 0.063 0.000 0.951 107 R CB -1.360 29.043 30.300 0.171 0.000 0.851 107 R HN 0.410 nan 8.270 nan 0.000 0.434 108 A N 1.639 124.448 122.820 -0.017 0.000 1.873 108 A HA -0.219 4.101 4.320 0.000 0.000 0.218 108 A C 1.818 179.384 177.584 -0.031 0.000 1.193 108 A CA 2.099 54.125 52.037 -0.019 0.000 0.629 108 A CB -0.602 18.365 19.000 -0.055 0.000 0.826 108 A HN 0.215 nan 8.150 nan 0.000 0.447 109 D N -1.191 119.125 120.400 -0.139 0.000 2.123 109 D HA -0.158 4.482 4.640 0.000 0.000 0.196 109 D C 1.670 178.008 176.300 0.063 0.000 0.992 109 D CA 0.995 54.929 54.000 -0.110 0.000 0.833 109 D CB -0.339 40.312 40.800 -0.248 0.000 0.954 109 D HN 0.692 nan 8.370 nan 0.000 0.455 110 W N 0.947 122.313 121.300 0.111 0.000 2.525 110 W HA 0.054 4.714 4.660 0.000 0.000 0.259 110 W C 2.020 178.590 176.519 0.085 0.000 1.253 110 W CA 0.111 57.522 57.345 0.110 0.000 1.262 110 W CB -0.892 28.651 29.460 0.139 0.000 1.122 110 W HN 0.094 nan 8.180 nan 0.000 0.607 111 L N 0.465 121.845 121.223 0.262 0.000 2.093 111 L HA -0.202 4.138 4.340 0.000 0.000 0.208 111 L C 2.478 179.427 176.870 0.132 0.000 1.085 111 L CA 2.034 56.978 54.840 0.173 0.000 0.755 111 L CB -0.908 41.222 42.059 0.119 0.000 0.904 111 L HN -0.052 nan 8.230 nan 0.000 0.435 112 S N -2.232 113.540 115.700 0.119 0.000 2.505 112 S HA 0.090 4.560 4.470 0.000 0.000 0.216 112 S C 0.831 175.496 174.600 0.108 0.000 1.018 112 S CA -0.490 57.765 58.200 0.092 0.000 0.911 112 S CB 0.330 63.567 63.200 0.061 0.000 0.818 112 S HN 0.423 nan 8.310 nan 0.000 0.497 113 Q N 1.742 121.636 119.800 0.156 0.000 3.122 113 Q HA 0.310 4.651 4.340 0.000 0.000 0.282 113 Q C -2.447 173.723 176.000 0.283 0.000 0.947 113 Q CA -1.822 54.086 55.803 0.174 0.000 0.812 113 Q CB 1.529 30.353 28.738 0.143 0.000 1.333 113 Q HN 0.303 nan 8.270 nan 0.000 0.430 114 P HA -0.147 nan 4.420 nan 0.000 0.239 114 P C -0.431 176.898 177.300 0.048 0.000 1.184 114 P CA 0.579 63.782 63.100 0.171 0.000 0.760 114 P CB 0.194 31.945 31.700 0.086 0.000 0.884 115 E N -0.517 119.763 120.200 0.134 0.000 2.238 115 E HA -0.153 4.197 4.350 0.000 0.000 0.219 115 E C -1.693 174.945 176.600 0.064 0.000 1.275 115 E CA -0.217 56.249 56.400 0.110 0.000 0.714 115 E CB -1.218 28.579 29.700 0.162 0.000 1.154 115 E HN 0.492 nan 8.360 nan 0.000 0.363 116 P HA -0.002 nan 4.420 nan 0.000 0.269 116 P C 0.966 178.284 177.300 0.030 0.000 1.215 116 P CA 1.008 64.113 63.100 0.009 0.000 0.780 116 P CB 0.809 32.513 31.700 0.006 0.000 0.898 117 G N 0.572 109.368 108.800 -0.007 0.000 2.269 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.277 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.277 117 G C -0.261 174.676 174.900 0.062 0.000 1.008 117 G CA 0.300 45.397 45.100 -0.006 0.000 0.774 117 G HN 0.660 nan 8.290 nan 0.000 0.511 118 W N 0.755 122.011 121.300 -0.074 0.000 2.390 118 W HA 0.713 5.373 4.660 0.000 0.000 0.312 118 W C -0.173 176.274 176.519 -0.119 0.000 1.123 118 W CA -0.954 56.348 57.345 -0.073 0.000 1.202 118 W CB 1.103 30.534 29.460 -0.049 0.000 1.251 118 W HN 0.062 nan 8.180 nan 0.000 0.511 119 Q N 7.585 126.759 119.800 -1.044 0.000 2.337 119 Q HA 0.346 4.686 4.340 0.000 0.000 0.270 119 Q C -2.247 172.825 176.000 -1.546 0.000 1.043 119 Q CA -2.000 53.181 55.803 -1.037 0.000 0.794 119 Q CB 2.110 30.543 28.738 -0.509 0.000 1.281 119 Q HN 0.391 nan 8.270 nan 0.000 0.446 120 P HA 0.085 nan 4.420 nan 0.000 0.269 120 P C -0.447 176.637 177.300 -0.360 0.000 1.215 120 P CA -0.101 62.526 63.100 -0.789 0.000 0.780 120 P CB 1.175 32.705 31.700 -0.283 0.000 0.898 121 K N 2.473 122.779 120.400 -0.156 0.000 2.276 121 K HA 0.222 4.543 4.320 0.000 0.000 0.259 121 K C -2.034 174.536 176.600 -0.050 0.000 1.001 121 K CA -1.312 54.931 56.287 -0.074 0.000 0.927 121 K CB -0.783 31.728 32.500 0.017 0.000 0.969 121 K HN 0.375 nan 8.250 nan 0.000 0.490 122 P HA -0.069 nan 4.420 nan 0.000 0.268 122 P C 0.634 177.884 177.300 -0.084 0.000 1.204 122 P CA 0.005 63.074 63.100 -0.050 0.000 0.768 122 P CB 0.510 32.181 31.700 -0.049 0.000 0.842 123 L N 2.628 123.763 121.223 -0.146 0.000 2.013 123 L HA -0.245 4.095 4.340 0.000 0.000 0.212 123 L C 1.636 178.376 176.870 -0.218 0.000 1.073 123 L CA 2.375 57.035 54.840 -0.300 0.000 0.753 123 L CB -0.545 41.123 42.059 -0.652 0.000 0.890 123 L HN 0.443 nan 8.230 nan 0.000 0.432 124 D N -0.526 119.778 120.400 -0.161 0.000 2.149 124 D HA -0.236 4.404 4.640 0.000 0.000 0.198 124 D C 1.592 177.825 176.300 -0.111 0.000 0.990 124 D CA 1.517 55.445 54.000 -0.121 0.000 0.839 124 D CB 0.207 40.956 40.800 -0.085 0.000 0.948 124 D HN 0.362 nan 8.370 nan 0.000 0.460 125 D N -0.558 119.783 120.400 -0.097 0.000 2.097 125 D HA -0.117 4.524 4.640 0.000 0.000 0.197 125 D C 2.301 178.518 176.300 -0.139 0.000 0.984 125 D CA 0.707 54.653 54.000 -0.091 0.000 0.826 125 D CB -0.467 40.300 40.800 -0.056 0.000 0.973 125 D HN 0.161 nan 8.370 nan 0.000 0.460 126 V N 0.863 120.698 119.914 -0.132 0.000 2.295 126 V HA -0.224 3.896 4.120 0.000 0.000 0.246 126 V C 2.441 178.374 176.094 -0.269 0.000 1.049 126 V CA 1.610 63.798 62.300 -0.186 0.000 1.024 126 V CB -0.414 31.381 31.823 -0.046 0.000 0.648 126 V HN 0.129 nan 8.190 nan 0.000 0.447 127 R N -0.154 120.233 120.500 -0.189 0.000 2.120 127 R HA -0.094 4.246 4.340 0.000 0.000 0.234 127 R C 2.417 178.620 176.300 -0.163 0.000 1.123 127 R CA 1.342 57.343 56.100 -0.164 0.000 0.975 127 R CB -0.505 29.712 30.300 -0.138 0.000 0.866 127 R HN 0.558 nan 8.270 nan 0.000 0.446 128 A N 1.504 124.228 122.820 -0.159 0.000 1.873 128 A HA -0.181 4.139 4.320 0.000 0.000 0.215 128 A C 1.766 179.246 177.584 -0.173 0.000 1.186 128 A CA 1.379 53.336 52.037 -0.134 0.000 0.616 128 A CB -0.461 18.477 19.000 -0.104 0.000 0.823 128 A HN 0.237 nan 8.150 nan 0.000 0.442 129 N N 0.225 118.758 118.700 -0.278 0.000 2.094 129 N HA -0.141 4.599 4.740 0.000 0.000 0.191 129 N C 1.661 176.948 175.510 -0.370 0.000 1.023 129 N CA 1.705 54.514 53.050 -0.400 0.000 0.857 129 N CB -0.459 37.546 38.487 -0.804 0.000 1.013 129 N HN 0.582 nan 8.380 nan 0.000 0.426 130 I N 0.311 120.651 120.570 -0.383 0.000 2.252 130 I HA -0.157 4.014 4.170 0.000 0.000 0.245 130 I C 2.390 178.452 176.117 -0.091 0.000 1.102 130 I CA 1.214 62.398 61.300 -0.194 0.000 1.385 130 I CB -0.553 37.370 38.000 -0.129 0.000 1.064 130 I HN 0.147 nan 8.210 nan 0.000 0.414 131 G N -0.107 108.636 108.800 -0.095 0.000 2.402 131 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 131 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 131 G C 1.537 176.413 174.900 -0.039 0.000 1.162 131 G CA 0.459 45.528 45.100 -0.053 0.000 0.777 131 G HN 0.371 nan 8.290 nan 0.000 0.539 132 E N -0.378 119.788 120.200 -0.056 0.000 2.097 132 E HA -0.124 4.226 4.350 0.000 0.000 0.196 132 E C 2.422 179.017 176.600 -0.008 0.000 1.000 132 E CA 0.653 57.034 56.400 -0.032 0.000 0.804 132 E CB -0.085 29.588 29.700 -0.044 0.000 0.740 132 E HN 0.229 nan 8.360 nan 0.000 0.454 133 L N 0.490 121.709 121.223 -0.005 0.000 2.109 133 L HA -0.116 4.224 4.340 0.000 0.000 0.207 133 L C 2.618 179.508 176.870 0.034 0.000 1.086 133 L CA 1.469 56.327 54.840 0.030 0.000 0.760 133 L CB -1.353 40.743 42.059 0.061 0.000 0.910 133 L HN 0.162 nan 8.230 nan 0.000 0.437 134 S N -0.858 114.857 115.700 0.024 0.000 2.370 134 S HA -0.199 4.271 4.470 0.000 0.000 0.226 134 S C 1.972 176.594 174.600 0.036 0.000 1.033 134 S CA 2.124 60.345 58.200 0.034 0.000 1.011 134 S CB -0.077 63.136 63.200 0.023 0.000 0.852 134 S HN 0.507 nan 8.310 nan 0.000 0.457 135 T N 2.098 116.666 114.554 0.023 0.000 2.674 135 T HA -0.060 4.290 4.350 0.000 0.000 0.265 135 T C 1.828 176.548 174.700 0.033 0.000 1.039 135 T CA 1.502 63.616 62.100 0.024 0.000 1.150 135 T CB -0.335 68.541 68.868 0.012 0.000 0.864 135 T HN 0.489 nan 8.240 nan 0.000 0.427 136 K N 0.567 120.987 120.400 0.033 0.000 2.113 136 K HA -0.050 4.271 4.320 0.000 0.000 0.208 136 K C 2.200 178.834 176.600 0.057 0.000 1.047 136 K CA 1.235 57.547 56.287 0.041 0.000 0.928 136 K CB -0.412 32.111 32.500 0.038 0.000 0.716 136 K HN 0.347 nan 8.250 nan 0.000 0.446 137 I N 0.941 121.549 120.570 0.064 0.000 2.252 137 I HA -0.276 3.894 4.170 0.000 0.000 0.245 137 I C 2.149 178.330 176.117 0.106 0.000 1.102 137 I CA 1.167 62.522 61.300 0.091 0.000 1.385 137 I CB -0.151 37.907 38.000 0.096 0.000 1.064 137 I HN 0.110 nan 8.210 nan 0.000 0.414 138 L N -0.028 121.243 121.223 0.081 0.000 2.109 138 L HA -0.155 4.185 4.340 0.000 0.000 0.207 138 L C 2.463 179.370 176.870 0.062 0.000 1.086 138 L CA 1.227 56.111 54.840 0.073 0.000 0.760 138 L CB -0.551 41.539 42.059 0.051 0.000 0.910 138 L HN 0.233 nan 8.230 nan 0.000 0.437 139 E N -0.169 120.063 120.200 0.053 0.000 2.049 139 E HA -0.321 4.029 4.350 0.000 0.000 0.198 139 E C 2.137 178.771 176.600 0.057 0.000 1.007 139 E CA 1.560 57.987 56.400 0.045 0.000 0.809 139 E CB -0.031 29.692 29.700 0.038 0.000 0.749 139 E HN 0.271 nan 8.360 nan 0.000 0.450 140 Q N 0.834 120.679 119.800 0.074 0.000 2.061 140 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 140 Q C 1.944 178.013 176.000 0.115 0.000 0.984 140 Q CA 1.542 57.401 55.803 0.092 0.000 0.846 140 Q CB -0.261 28.541 28.738 0.106 0.000 0.902 140 Q HN 0.335 nan 8.270 nan 0.000 0.421 141 I N -0.010 120.644 120.570 0.140 0.000 2.226 141 I HA -0.304 3.866 4.170 0.000 0.000 0.245 141 I C 2.202 178.352 176.117 0.056 0.000 1.100 141 I CA 1.007 62.388 61.300 0.135 0.000 1.374 141 I CB -0.545 37.535 38.000 0.134 0.000 1.057 141 I HN 0.286 nan 8.210 nan 0.000 0.413 142 A N 0.550 123.396 122.820 0.044 0.000 1.865 142 A HA -0.211 4.109 4.320 0.000 0.000 0.217 142 A C 2.263 179.861 177.584 0.023 0.000 1.191 142 A CA 1.618 53.667 52.037 0.021 0.000 0.623 142 A CB -0.512 18.500 19.000 0.021 0.000 0.826 142 A HN 0.365 nan 8.150 nan 0.000 0.444 143 E N 0.097 120.318 120.200 0.035 0.000 2.077 143 E HA -0.203 4.148 4.350 0.000 0.000 0.193 143 E C 1.916 178.537 176.600 0.035 0.000 0.989 143 E CA 1.469 57.889 56.400 0.033 0.000 0.800 143 E CB -0.434 29.288 29.700 0.037 0.000 0.746 143 E HN 0.776 nan 8.360 nan 0.000 0.452 144 E N 0.312 120.544 120.200 0.052 0.000 2.150 144 E HA -0.141 4.209 4.350 0.000 0.000 0.193 144 E C 2.052 178.668 176.600 0.028 0.000 0.985 144 E CA 0.428 56.862 56.400 0.056 0.000 0.814 144 E CB -0.010 29.753 29.700 0.105 0.000 0.752 144 E HN 0.058 nan 8.360 nan 0.000 0.466 145 L N 1.189 122.415 121.223 0.006 0.000 2.093 145 L HA -0.136 4.204 4.340 0.000 0.000 0.208 145 L C 1.948 178.811 176.870 -0.012 0.000 1.085 145 L CA 1.656 56.483 54.840 -0.022 0.000 0.755 145 L CB -0.273 41.760 42.059 -0.044 0.000 0.904 145 L HN -0.065 nan 8.230 nan 0.000 0.435 146 K N -1.606 118.793 120.400 -0.002 0.000 2.439 146 K HA -0.071 4.249 4.320 0.000 0.000 0.197 146 K C 1.691 178.293 176.600 0.004 0.000 1.041 146 K CA 1.301 57.588 56.287 0.000 0.000 0.970 146 K CB 0.033 32.536 32.500 0.004 0.000 0.773 146 K HN 0.559 nan 8.250 nan 0.000 0.479 147 T N -2.476 112.083 114.554 0.008 0.000 3.429 147 T HA 0.055 4.405 4.350 0.000 0.000 0.212 147 T C 0.979 175.685 174.700 0.011 0.000 0.980 147 T CA -0.294 61.812 62.100 0.010 0.000 1.201 147 T CB -0.533 68.344 68.868 0.015 0.000 1.289 147 T HN 0.100 nan 8.240 nan 0.000 0.346 148 c N 3.458 122.069 118.600 0.018 0.000 2.746 148 c HA 0.337 4.907 4.570 0.000 0.000 0.403 148 c C 0.990 175.090 174.090 0.016 0.000 1.270 148 c CA -0.710 55.632 56.329 0.022 0.000 1.978 148 c CB -0.726 41.807 42.510 0.038 0.000 2.724 148 c HN 0.622 nan 8.230 nan 0.000 0.678 149 K N 1.780 122.190 120.400 0.018 0.000 2.219 149 K HA 0.120 4.440 4.320 0.000 0.000 0.258 149 K C -1.528 175.087 176.600 0.025 0.000 1.008 149 K CA -0.618 55.678 56.287 0.015 0.000 0.928 149 K CB 0.219 32.729 32.500 0.017 0.000 0.983 149 K HN 0.418 nan 8.250 nan 0.000 0.484 150 P HA -0.107 nan 4.420 nan 0.000 0.222 150 P C 0.442 177.781 177.300 0.065 0.000 1.147 150 P CA 0.843 63.964 63.100 0.034 0.000 0.790 150 P CB 0.218 31.922 31.700 0.006 0.000 0.780 151 A N -0.779 122.069 122.820 0.046 0.000 2.123 151 A HA -0.028 4.292 4.320 0.000 0.000 0.214 151 A C 1.127 178.734 177.584 0.038 0.000 1.152 151 A CA 0.575 52.640 52.037 0.046 0.000 0.728 151 A CB -0.526 18.493 19.000 0.032 0.000 0.814 151 A HN 0.205 nan 8.150 nan 0.000 0.464 155 D N 1.178 121.696 120.400 0.196 0.000 2.466 155 D HA 0.251 4.891 4.640 0.000 0.000 0.262 155 D C 1.273 177.298 176.300 -0.459 0.000 1.177 155 D CA -0.704 53.340 54.000 0.075 0.000 1.035 155 D CB 1.957 42.798 40.800 0.068 0.000 1.105 155 D HN 0.362 nan 8.370 nan 0.000 0.551 156 K N -0.135 119.794 120.400 -0.784 0.000 2.034 156 K HA -0.234 4.086 4.320 0.000 0.000 0.214 156 K C 2.092 178.418 176.600 -0.457 0.000 1.051 156 K CA 2.044 57.689 56.287 -1.070 0.000 0.931 156 K CB -0.538 31.682 32.500 -0.466 0.000 0.715 156 K HN 0.516 nan 8.250 nan 0.000 0.446 157 A N 0.077 122.776 122.820 -0.202 0.000 1.908 157 A HA -0.244 4.076 4.320 0.000 0.000 0.218 157 A C 1.960 179.523 177.584 -0.036 0.000 1.181 157 A CA 2.085 54.072 52.037 -0.084 0.000 0.627 157 A CB -0.962 18.018 19.000 -0.033 0.000 0.818 157 A HN 0.605 nan 8.150 nan 0.000 0.445 158 H N -1.706 117.323 119.070 -0.068 0.000 2.319 158 H HA -0.155 4.402 4.556 0.000 0.000 0.299 158 H C 1.662 176.988 175.328 -0.003 0.000 1.092 158 H CA 2.241 58.282 56.048 -0.012 0.000 1.302 158 H CB -0.322 29.466 29.762 0.044 0.000 1.373 158 H HN 0.417 nan 8.280 nan 0.000 0.497 159 F N 0.322 120.146 119.950 -0.209 0.000 2.069 159 F HA -0.236 4.291 4.527 0.000 0.000 0.298 159 F C 2.445 178.119 175.800 -0.209 0.000 1.113 159 F CA 1.119 58.983 58.000 -0.228 0.000 1.214 159 F CB -0.605 38.241 39.000 -0.256 0.000 0.978 159 F HN 0.221 nan 8.300 nan 0.000 0.474 160 I N 0.282 120.839 120.570 -0.021 0.000 2.185 160 I HA -0.360 3.811 4.170 0.000 0.000 0.246 160 I C 1.925 177.981 176.117 -0.101 0.000 1.088 160 I CA 1.635 62.901 61.300 -0.057 0.000 1.347 160 I CB -1.351 36.613 38.000 -0.060 0.000 1.041 160 I HN 0.232 nan 8.210 nan 0.000 0.415 161 N N -0.085 118.528 118.700 -0.146 0.000 2.354 161 N HA -0.061 4.679 4.740 0.000 0.000 0.179 161 N C 1.754 177.139 175.510 -0.210 0.000 1.021 161 N CA 1.170 54.123 53.050 -0.161 0.000 0.887 161 N CB -0.211 38.182 38.487 -0.156 0.000 0.974 161 N HN 0.371 nan 8.380 nan 0.000 0.437 162 T N 0.594 114.964 114.554 -0.307 0.000 3.010 162 T HA 0.260 4.610 4.350 0.000 0.000 0.252 162 T C 1.004 175.559 174.700 -0.242 0.000 1.047 162 T CA 0.206 62.110 62.100 -0.327 0.000 1.140 162 T CB 0.400 68.969 68.868 -0.498 0.000 0.885 162 T HN 0.057 nan 8.240 nan 0.000 0.464 163 I N 3.022 123.450 120.570 -0.236 0.000 2.241 163 I HA 0.279 4.449 4.170 0.000 0.000 0.294 163 I C -0.120 175.938 176.117 -0.099 0.000 1.145 163 I CA -0.149 61.051 61.300 -0.166 0.000 1.261 163 I CB 0.023 37.921 38.000 -0.171 0.000 1.475 163 I HN -0.130 nan 8.210 nan 0.000 0.533 164 R N 5.545 125.994 120.500 -0.085 0.000 2.451 164 R HA 0.584 4.924 4.340 0.000 0.000 0.307 164 R C -0.899 175.380 176.300 -0.035 0.000 0.965 164 R CA -0.842 55.225 56.100 -0.057 0.000 0.865 164 R CB 2.285 32.550 30.300 -0.058 0.000 1.174 164 R HN 0.416 nan 8.270 nan 0.000 0.455 165 Q N 1.296 121.086 119.800 -0.017 0.000 2.377 165 Q HA 0.162 4.502 4.340 0.000 0.000 0.279 165 Q C -1.098 174.918 176.000 0.027 0.000 1.049 165 Q CA -0.971 54.841 55.803 0.016 0.000 0.825 165 Q CB 2.409 31.158 28.738 0.019 0.000 1.401 165 Q HN 0.548 nan 8.270 nan 0.000 0.404 166 H N 2.532 121.575 119.070 -0.044 0.000 3.001 166 H HA 0.025 4.582 4.556 0.000 0.000 0.334 166 H C 0.182 175.409 175.328 -0.168 0.000 1.034 166 H CA 1.619 57.606 56.048 -0.101 0.000 1.420 166 H CB 0.349 30.063 29.762 -0.080 0.000 1.405 166 H HN 0.558 nan 8.280 nan 0.000 0.593 167 N N 1.676 119.961 118.700 -0.691 0.000 2.901 167 N HA -0.208 4.532 4.740 0.000 0.000 0.248 167 N C -1.178 174.170 175.510 -0.271 0.000 1.044 167 N CA 0.778 53.474 53.050 -0.589 0.000 0.847 167 N CB -1.235 36.778 38.487 -0.790 0.000 1.127 167 N HN 0.533 nan 8.380 nan 0.000 0.562 168 L N 1.150 122.266 121.223 -0.179 0.000 2.362 168 L HA 0.524 4.864 4.340 0.000 0.000 0.275 168 L C 0.595 177.418 176.870 -0.080 0.000 0.998 168 L CA -0.265 54.522 54.840 -0.088 0.000 0.820 168 L CB 1.714 43.746 42.059 -0.045 0.000 1.270 168 L HN 0.234 nan 8.230 nan 0.000 0.415 169 T N -0.590 113.931 114.554 -0.055 0.000 2.937 169 T HA 0.289 4.639 4.350 0.000 0.000 0.283 169 T C 1.029 175.717 174.700 -0.020 0.000 1.012 169 T CA -0.509 61.563 62.100 -0.046 0.000 0.997 169 T CB 1.655 70.496 68.868 -0.044 0.000 1.136 169 T HN 0.511 nan 8.240 nan 0.000 0.551 170 S N 0.277 115.966 115.700 -0.018 0.000 2.368 170 S HA -0.051 4.420 4.470 0.000 0.000 0.225 170 S C 2.437 177.046 174.600 0.015 0.000 1.030 170 S CA 1.188 59.385 58.200 -0.004 0.000 0.999 170 S CB -0.995 62.198 63.200 -0.011 0.000 0.844 170 S HN 0.867 nan 8.310 nan 0.000 0.459 171 A N 2.020 124.846 122.820 0.010 0.000 1.933 171 A HA -0.161 4.159 4.320 0.000 0.000 0.218 171 A C 1.781 179.387 177.584 0.037 0.000 1.175 171 A CA 1.663 53.714 52.037 0.022 0.000 0.628 171 A CB -0.664 18.343 19.000 0.011 0.000 0.814 171 A HN 0.378 nan 8.150 nan 0.000 0.444 172 D N -0.129 120.289 120.400 0.030 0.000 2.123 172 D HA -0.127 4.513 4.640 0.000 0.000 0.196 172 D C 2.046 178.390 176.300 0.074 0.000 0.992 172 D CA 1.655 55.682 54.000 0.045 0.000 0.833 172 D CB -0.442 40.376 40.800 0.029 0.000 0.954 172 D HN 0.260 nan 8.370 nan 0.000 0.455 173 V N 1.139 121.097 119.914 0.074 0.000 2.379 173 V HA -0.175 3.945 4.120 0.000 0.000 0.245 173 V C 2.269 178.471 176.094 0.180 0.000 1.044 173 V CA 1.399 63.773 62.300 0.123 0.000 1.036 173 V CB -0.468 31.405 31.823 0.084 0.000 0.664 173 V HN 0.151 nan 8.190 nan 0.000 0.453 174 E N 0.786 121.063 120.200 0.128 0.000 2.097 174 E HA -0.250 4.100 4.350 0.000 0.000 0.196 174 E C 2.287 178.989 176.600 0.170 0.000 1.000 174 E CA 1.503 57.993 56.400 0.151 0.000 0.804 174 E CB -0.384 29.372 29.700 0.093 0.000 0.740 174 E HN 0.601 nan 8.360 nan 0.000 0.454 175 A N 0.846 123.740 122.820 0.123 0.000 1.972 175 A HA -0.148 4.172 4.320 0.000 0.000 0.219 175 A C 2.135 179.794 177.584 0.125 0.000 1.169 175 A CA 0.951 53.050 52.037 0.103 0.000 0.635 175 A CB -0.474 18.572 19.000 0.077 0.000 0.810 175 A HN 0.155 nan 8.150 nan 0.000 0.446 176 I N -2.017 118.657 120.570 0.174 0.000 2.315 176 I HA -0.190 3.981 4.170 0.000 0.000 0.248 176 I C 2.275 178.533 176.117 0.234 0.000 1.117 176 I CA 1.269 62.701 61.300 0.219 0.000 1.404 176 I CB -0.220 37.940 38.000 0.268 0.000 1.071 176 I HN 0.465 nan 8.210 nan 0.000 0.419 177 F N 1.679 121.642 119.950 0.022 0.000 2.163 177 F HA -0.201 4.326 4.527 0.000 0.000 0.297 177 F C 2.811 178.575 175.800 -0.060 0.000 1.094 177 F CA 1.474 59.329 58.000 -0.242 0.000 1.290 177 F CB -0.511 38.268 39.000 -0.369 0.000 1.017 177 F HN 0.088 nan 8.300 nan 0.000 0.483 178 S N -0.728 114.922 115.700 -0.082 0.000 2.382 178 S HA -0.229 4.242 4.470 0.000 0.000 0.228 178 S C 2.058 176.569 174.600 -0.149 0.000 1.027 178 S CA 1.700 59.802 58.200 -0.163 0.000 0.991 178 S CB -1.654 61.535 63.200 -0.018 0.000 0.823 178 S HN 0.606 nan 8.310 nan 0.000 0.469 179 T N -1.157 113.370 114.554 -0.045 0.000 2.942 179 T HA 0.033 4.383 4.350 0.000 0.000 0.265 179 T C 1.486 176.171 174.700 -0.027 0.000 1.062 179 T CA 0.734 62.821 62.100 -0.023 0.000 1.139 179 T CB -0.917 67.971 68.868 0.032 0.000 0.883 179 T HN 0.330 nan 8.240 nan 0.000 0.468 180 F N 3.605 123.464 119.950 -0.153 0.000 2.087 180 F HA -0.178 4.350 4.527 0.000 0.000 0.299 180 F C 1.856 177.522 175.800 -0.223 0.000 1.100 180 F CA 1.614 59.525 58.000 -0.149 0.000 1.226 180 F CB -0.793 38.093 39.000 -0.190 0.000 0.983 180 F HN 0.096 nan 8.300 nan 0.000 0.479 181 N N 0.133 118.539 118.700 -0.489 0.000 2.520 181 N HA -0.119 4.621 4.740 0.000 0.000 0.185 181 N C 1.422 176.734 175.510 -0.330 0.000 1.068 181 N CA 0.800 53.545 53.050 -0.509 0.000 0.911 181 N CB -0.227 37.971 38.487 -0.481 0.000 0.961 181 N HN 0.541 nan 8.380 nan 0.000 0.446 182 Q N -0.098 119.555 119.800 -0.244 0.000 2.384 182 Q HA 0.146 4.487 4.340 0.000 0.000 0.207 182 Q C 0.204 176.114 176.000 -0.150 0.000 0.904 182 Q CA 0.022 55.729 55.803 -0.159 0.000 0.933 182 Q CB 0.443 29.120 28.738 -0.102 0.000 1.077 182 Q HN 0.080 nan 8.270 nan 0.000 0.522 183 V N 3.654 123.451 119.914 -0.195 0.000 2.572 183 V HA 0.049 4.169 4.120 0.000 0.000 0.291 183 V C 0.441 176.442 176.094 -0.155 0.000 1.039 183 V CA 0.267 62.474 62.300 -0.154 0.000 1.055 183 V CB 0.265 31.993 31.823 -0.158 0.000 0.969 183 V HN 0.222 nan 8.190 nan 0.000 0.482 184 K N 4.732 125.072 120.400 -0.101 0.000 2.482 184 K HA 0.726 5.046 4.320 0.000 0.000 0.257 184 K C -1.160 175.406 176.600 -0.058 0.000 0.969 184 K CA -1.076 55.160 56.287 -0.086 0.000 0.842 184 K CB 1.809 34.264 32.500 -0.074 0.000 1.359 184 K HN 0.364 nan 8.250 nan 0.000 0.441 185 L N 1.453 122.646 121.223 -0.050 0.000 2.464 185 L HA 0.420 4.760 4.340 0.000 0.000 0.264 185 L C 0.281 177.135 176.870 -0.027 0.000 1.199 185 L CA 0.056 54.876 54.840 -0.033 0.000 0.818 185 L CB 0.331 42.373 42.059 -0.029 0.000 1.102 185 L HN 0.790 nan 8.230 nan 0.000 0.473 186 K N 0.000 120.388 120.400 -0.020 0.000 2.780 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 186 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543