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 1xq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDTV KALWGKIADK AEEIGSDALS RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGIVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVLL AVKFPKDFTP EVHISYDKFF SALARALAEK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 L N 3.124 124.349 121.223 0.002 0.000 2.371 2 L HA 0.531 4.872 4.340 0.001 0.000 0.272 2 L C 1.114 177.977 176.870 -0.011 0.000 1.124 2 L CA 0.227 55.068 54.840 0.002 0.000 0.816 2 L CB 1.199 43.267 42.059 0.014 0.000 1.129 2 L HN 0.864 nan 8.230 nan 0.000 0.448 3 S N 1.000 116.690 115.700 -0.017 0.000 2.641 3 S HA 0.176 4.647 4.470 0.001 0.000 0.261 3 S C 1.146 175.728 174.600 -0.029 0.000 1.257 3 S CA -0.200 57.987 58.200 -0.022 0.000 0.983 3 S CB 0.993 64.179 63.200 -0.024 0.000 0.990 3 S HN 0.545 nan 8.310 nan 0.000 0.572 4 S N 0.407 116.090 115.700 -0.028 0.000 2.406 4 S HA -0.048 4.423 4.470 0.001 0.000 0.228 4 S C 1.843 176.420 174.600 -0.039 0.000 1.020 4 S CA 1.175 59.355 58.200 -0.033 0.000 0.965 4 S CB -0.572 62.611 63.200 -0.027 0.000 0.798 4 S HN 0.845 nan 8.310 nan 0.000 0.488 5 K N 1.894 122.272 120.400 -0.037 0.000 2.032 5 K HA -0.159 4.162 4.320 0.001 0.000 0.209 5 K C 1.317 177.885 176.600 -0.053 0.000 1.048 5 K CA 2.065 58.326 56.287 -0.042 0.000 0.927 5 K CB -0.338 32.138 32.500 -0.040 0.000 0.712 5 K HN 0.103 nan 8.250 nan 0.000 0.441 6 D N 0.667 121.036 120.400 -0.052 0.000 2.097 6 D HA -0.130 4.511 4.640 0.001 0.000 0.195 6 D C 1.803 178.055 176.300 -0.079 0.000 0.989 6 D CA 1.354 55.319 54.000 -0.057 0.000 0.827 6 D CB -0.081 40.698 40.800 -0.034 0.000 0.966 6 D HN 0.346 nan 8.370 nan 0.000 0.456 7 K N 0.562 120.913 120.400 -0.082 0.000 2.026 7 K HA -0.115 4.206 4.320 0.001 0.000 0.208 7 K C 1.718 178.245 176.600 -0.122 0.000 1.048 7 K CA 1.225 57.439 56.287 -0.120 0.000 0.929 7 K CB 0.039 32.488 32.500 -0.086 0.000 0.713 7 K HN 0.152 nan 8.250 nan 0.000 0.439 8 D N 0.177 120.530 120.400 -0.079 0.000 2.117 8 D HA -0.133 4.507 4.640 0.001 0.000 0.197 8 D C 1.881 178.149 176.300 -0.053 0.000 0.987 8 D CA 1.484 55.446 54.000 -0.063 0.000 0.829 8 D CB -0.453 40.321 40.800 -0.043 0.000 0.961 8 D HN 0.204 nan 8.370 nan 0.000 0.460 9 T N 1.283 115.812 114.554 -0.042 0.000 2.684 9 T HA -0.116 4.235 4.350 0.001 0.000 0.267 9 T C 2.341 177.083 174.700 0.070 0.000 1.036 9 T CA 0.846 62.954 62.100 0.014 0.000 1.148 9 T CB -0.414 68.441 68.868 -0.022 0.000 0.863 9 T HN -0.009 nan 8.240 nan 0.000 0.436 10 V N 1.476 121.356 119.914 -0.057 0.000 2.307 10 V HA -0.105 4.016 4.120 0.001 0.000 0.245 10 V C 2.134 178.090 176.094 -0.230 0.000 1.045 10 V CA 0.838 62.991 62.300 -0.244 0.000 1.024 10 V CB -0.093 31.328 31.823 -0.670 0.000 0.651 10 V HN -0.056 nan 8.190 nan 0.000 0.449 11 K N 0.015 120.299 120.400 -0.193 0.000 2.097 11 K HA -0.145 4.176 4.320 0.001 0.000 0.206 11 K C 2.369 178.955 176.600 -0.024 0.000 1.049 11 K CA 0.440 56.664 56.287 -0.105 0.000 0.933 11 K CB -0.180 32.260 32.500 -0.101 0.000 0.717 11 K HN 0.302 nan 8.250 nan 0.000 0.442 12 A N 1.125 123.927 122.820 -0.029 0.000 1.855 12 A HA -0.183 4.138 4.320 0.001 0.000 0.215 12 A C 2.036 179.596 177.584 -0.039 0.000 1.191 12 A CA 0.841 52.867 52.037 -0.019 0.000 0.613 12 A CB -0.453 18.542 19.000 -0.008 0.000 0.829 12 A HN 0.007 nan 8.150 nan 0.000 0.442 13 L N -0.699 120.496 121.223 -0.047 0.000 2.010 13 L HA -0.148 4.193 4.340 0.001 0.000 0.219 13 L C 2.684 179.455 176.870 -0.166 0.000 1.077 13 L CA 0.971 55.711 54.840 -0.167 0.000 0.773 13 L CB -0.404 41.450 42.059 -0.343 0.000 0.892 13 L HN -0.154 nan 8.230 nan 0.000 0.436 14 W N -0.125 121.006 121.300 -0.282 0.000 2.374 14 W HA -0.125 4.536 4.660 0.001 0.000 0.288 14 W C 0.845 177.267 176.519 -0.161 0.000 1.218 14 W CA 0.557 57.770 57.345 -0.222 0.000 1.245 14 W CB 0.001 29.337 29.460 -0.206 0.000 1.126 14 W HN 0.347 nan 8.180 nan 0.000 0.545 15 G N -0.182 108.607 108.800 -0.017 0.000 2.480 15 G HA2 -0.367 nan 3.960 nan 0.000 0.216 15 G HA3 -0.367 nan 3.960 nan 0.000 0.216 15 G C 1.375 176.194 174.900 -0.134 0.000 1.200 15 G CA 1.492 46.555 45.100 -0.062 0.000 0.782 15 G HN -0.280 7.832 8.290 -0.089 0.125 0.554 16 K N 0.470 120.770 120.400 -0.166 0.000 2.103 16 K HA -0.102 4.219 4.320 0.001 0.000 0.207 16 K C 2.378 178.824 176.600 -0.257 0.000 1.048 16 K CA 1.502 57.685 56.287 -0.172 0.000 0.930 16 K CB -0.646 31.742 32.500 -0.188 0.000 0.716 16 K HN 0.494 nan 8.250 nan 0.000 0.444 17 I N -1.869 118.408 120.570 -0.489 0.000 3.620 17 I HA 0.096 4.266 4.170 0.001 0.000 0.305 17 I C 1.827 177.780 176.117 -0.274 0.000 1.243 17 I CA -0.048 60.963 61.300 -0.481 0.000 1.196 17 I CB -0.361 37.195 38.000 -0.739 0.000 1.004 17 I HN -0.101 nan 8.210 nan 0.000 0.487 18 A N 2.397 125.100 122.820 -0.196 0.000 1.870 18 A HA -0.319 4.002 4.320 0.001 0.000 0.219 18 A C 2.037 179.572 177.584 -0.082 0.000 1.286 18 A CA 2.641 54.600 52.037 -0.131 0.000 0.682 18 A CB -0.995 17.965 19.000 -0.067 0.000 0.844 18 A HN 0.588 nan 8.150 nan 0.000 0.460 19 D N -0.826 119.558 120.400 -0.027 0.000 2.269 19 D HA -0.047 4.594 4.640 0.001 0.000 0.208 19 D C 1.587 177.881 176.300 -0.009 0.000 0.963 19 D CA 1.092 55.085 54.000 -0.011 0.000 0.864 19 D CB -0.093 40.711 40.800 0.006 0.000 0.936 19 D HN 0.600 nan 8.370 nan 0.000 0.505 20 K N 0.268 120.671 120.400 0.005 0.000 2.367 20 K HA 0.228 4.549 4.320 0.001 0.000 0.194 20 K C 1.882 178.466 176.600 -0.026 0.000 1.027 20 K CA 0.024 56.326 56.287 0.024 0.000 1.075 20 K CB 0.742 33.331 32.500 0.149 0.000 0.845 20 K HN -0.079 nan 8.250 nan 0.000 0.529 21 A N 2.715 125.478 122.820 -0.095 0.000 1.883 21 A HA -0.205 4.115 4.320 0.001 0.000 0.217 21 A C 2.044 179.582 177.584 -0.076 0.000 1.186 21 A CA 1.454 53.395 52.037 -0.160 0.000 0.624 21 A CB -0.198 18.662 19.000 -0.234 0.000 0.822 21 A HN 0.254 nan 8.150 nan 0.000 0.444 22 E N 0.116 120.291 120.200 -0.042 0.000 2.072 22 E HA -0.200 4.151 4.350 0.001 0.000 0.191 22 E C 1.793 178.384 176.600 -0.014 0.000 0.985 22 E CA 1.451 57.841 56.400 -0.017 0.000 0.801 22 E CB -0.451 29.243 29.700 -0.011 0.000 0.750 22 E HN 0.700 nan 8.360 nan 0.000 0.452 23 E N 1.345 121.535 120.200 -0.017 0.000 2.072 23 E HA -0.087 4.264 4.350 0.001 0.000 0.191 23 E C 2.211 178.807 176.600 -0.007 0.000 0.985 23 E CA 0.551 56.944 56.400 -0.013 0.000 0.801 23 E CB -0.431 29.260 29.700 -0.014 0.000 0.750 23 E HN 0.232 nan 8.360 nan 0.000 0.452 24 I N 0.771 121.338 120.570 -0.005 0.000 2.194 24 I HA -0.272 3.899 4.170 0.001 0.000 0.246 24 I C 2.320 178.442 176.117 0.008 0.000 1.093 24 I CA 1.605 62.907 61.300 0.005 0.000 1.355 24 I CB -0.533 37.463 38.000 -0.007 0.000 1.046 24 I HN 0.231 nan 8.210 nan 0.000 0.413 25 G N -0.151 108.653 108.800 0.008 0.000 2.402 25 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 25 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 25 G C 1.782 176.694 174.900 0.020 0.000 1.162 25 G CA 1.006 46.121 45.100 0.024 0.000 0.777 25 G HN 0.498 nan 8.290 nan 0.000 0.539 26 S N 0.945 116.650 115.700 0.009 0.000 2.353 26 S HA -0.184 4.287 4.470 0.001 0.000 0.222 26 S C 1.911 176.517 174.600 0.009 0.000 1.035 26 S CA 1.986 60.188 58.200 0.005 0.000 1.025 26 S CB -0.520 62.672 63.200 -0.012 0.000 0.902 26 S HN 0.305 nan 8.310 nan 0.000 0.440 27 D N 1.947 122.350 120.400 0.004 0.000 2.117 27 D HA 0.046 4.687 4.640 0.001 0.000 0.198 27 D C 2.380 178.687 176.300 0.011 0.000 0.982 27 D CA 1.373 55.376 54.000 0.004 0.000 0.828 27 D CB -0.676 40.122 40.800 -0.004 0.000 0.967 27 D HN 0.581 nan 8.370 nan 0.000 0.464 28 A N 0.954 123.782 122.820 0.013 0.000 1.908 28 A HA -0.172 4.149 4.320 0.001 0.000 0.218 28 A C 2.169 179.772 177.584 0.032 0.000 1.181 28 A CA 1.013 53.058 52.037 0.013 0.000 0.627 28 A CB -0.698 18.307 19.000 0.008 0.000 0.818 28 A HN 0.222 nan 8.150 nan 0.000 0.445 29 L N 0.649 121.897 121.223 0.040 0.000 2.046 29 L HA -0.129 4.212 4.340 0.001 0.000 0.208 29 L C 2.839 179.735 176.870 0.044 0.000 1.077 29 L CA 2.641 57.510 54.840 0.049 0.000 0.747 29 L CB -0.742 41.365 42.059 0.081 0.000 0.896 29 L HN 0.541 nan 8.230 nan 0.000 0.432 30 S N -0.668 115.058 115.700 0.042 0.000 2.368 30 S HA -0.244 4.227 4.470 0.001 0.000 0.225 30 S C 2.172 176.802 174.600 0.050 0.000 1.030 30 S CA 1.180 59.405 58.200 0.041 0.000 0.999 30 S CB -0.482 62.733 63.200 0.025 0.000 0.844 30 S HN 0.518 nan 8.310 nan 0.000 0.459 31 R N 0.286 120.816 120.500 0.051 0.000 2.083 31 R HA -0.033 4.308 4.340 0.001 0.000 0.237 31 R C 2.671 179.055 176.300 0.140 0.000 1.137 31 R CA 1.837 57.980 56.100 0.073 0.000 0.951 31 R CB -0.555 29.779 30.300 0.057 0.000 0.851 31 R HN 0.563 nan 8.270 nan 0.000 0.434 32 M N 0.907 120.597 119.600 0.149 0.000 2.082 32 M HA -0.224 4.257 4.480 0.001 0.000 0.258 32 M C 1.988 178.418 176.300 0.216 0.000 1.069 32 M CA 1.806 57.238 55.300 0.219 0.000 1.102 32 M CB -0.099 32.571 32.600 0.117 0.000 1.336 32 M HN 0.146 nan 8.290 nan 0.000 0.404 33 L N -0.195 121.102 121.223 0.122 0.000 2.083 33 L HA -0.151 4.190 4.340 0.001 0.000 0.209 33 L C 2.684 179.608 176.870 0.090 0.000 1.083 33 L CA 1.185 56.086 54.840 0.101 0.000 0.752 33 L CB -0.872 41.222 42.059 0.059 0.000 0.899 33 L HN 0.451 nan 8.230 nan 0.000 0.433 34 A N -0.739 122.124 122.820 0.072 0.000 1.903 34 A HA -0.035 4.285 4.320 0.001 0.000 0.213 34 A C 2.208 179.789 177.584 -0.004 0.000 1.185 34 A CA 0.981 53.038 52.037 0.033 0.000 0.628 34 A CB -0.459 18.553 19.000 0.020 0.000 0.830 34 A HN 0.153 nan 8.150 nan 0.000 0.446 35 V N -1.867 118.042 119.914 -0.008 0.000 2.591 35 V HA -0.081 4.040 4.120 0.001 0.000 0.249 35 V C 0.417 176.241 176.094 -0.449 0.000 1.053 35 V CA 0.969 63.132 62.300 -0.228 0.000 1.068 35 V CB -0.768 30.915 31.823 -0.233 0.000 0.689 35 V HN 0.593 nan 8.190 nan 0.000 0.462 36 Y N -0.525 119.800 120.300 0.042 0.000 2.748 36 Y HA 0.394 4.945 4.550 0.001 0.000 0.359 36 Y C -2.039 173.890 175.900 0.047 0.000 1.030 36 Y CA -2.213 55.912 58.100 0.042 0.000 1.169 36 Y CB 0.742 39.232 38.460 0.049 0.000 1.127 36 Y HN 0.173 nan 8.280 nan 0.000 0.644 37 P HA -0.143 nan 4.420 nan 0.000 0.225 37 P C 0.937 178.291 177.300 0.090 0.000 1.148 37 P CA 1.167 64.319 63.100 0.088 0.000 0.779 37 P CB 0.371 32.094 31.700 0.039 0.000 0.780 38 Q N -0.392 119.472 119.800 0.106 0.000 2.197 38 Q HA -0.205 4.136 4.340 0.001 0.000 0.211 38 Q C 2.003 178.079 176.000 0.127 0.000 0.993 38 Q CA 2.605 58.464 55.803 0.093 0.000 0.883 38 Q CB -1.744 27.062 28.738 0.112 0.000 0.916 38 Q HN 0.405 nan 8.270 nan 0.000 0.418 39 T N -2.440 112.232 114.554 0.197 0.000 3.055 39 T HA 0.046 4.397 4.350 0.001 0.000 0.265 39 T C 1.395 176.291 174.700 0.328 0.000 1.111 39 T CA 0.490 62.779 62.100 0.315 0.000 1.118 39 T CB 0.041 69.076 68.868 0.279 0.000 0.909 39 T HN 0.162 nan 8.240 nan 0.000 0.501 40 K N 0.857 121.360 120.400 0.170 0.000 2.147 40 K HA -0.082 4.239 4.320 0.001 0.000 0.205 40 K C 2.592 179.189 176.600 -0.005 0.000 1.049 40 K CA 1.473 57.828 56.287 0.112 0.000 0.936 40 K CB -0.553 31.979 32.500 0.053 0.000 0.722 40 K HN 0.375 nan 8.250 nan 0.000 0.446 41 T N 0.013 114.496 114.554 -0.118 0.000 2.778 41 T HA -0.203 4.148 4.350 0.001 0.000 0.269 41 T C 1.448 175.884 174.700 -0.439 0.000 1.050 41 T CA 1.423 63.340 62.100 -0.306 0.000 1.137 41 T CB -0.230 68.386 68.868 -0.420 0.000 0.860 41 T HN 0.258 nan 8.240 nan 0.000 0.468 42 Y N -0.641 119.470 120.300 -0.315 0.000 2.516 42 Y HA 0.264 4.815 4.550 0.002 0.000 0.291 42 Y C 0.905 176.173 175.900 -1.053 0.000 1.131 42 Y CA 0.154 57.883 58.100 -0.618 0.000 1.281 42 Y CB -0.003 37.985 38.460 -0.787 0.000 1.013 42 Y HN 0.280 nan 8.280 nan 0.000 0.554 43 F N -1.568 118.038 119.950 -0.573 0.000 2.881 43 F HA 0.211 4.739 4.527 0.002 0.000 0.343 43 F C 1.521 176.729 175.800 -0.987 0.000 1.233 43 F CA -0.509 56.759 58.000 -1.219 0.000 1.262 43 F CB -0.193 37.949 39.000 -1.431 0.000 0.980 43 F HN -0.119 nan 8.300 nan 0.000 0.506 44 S N -1.170 114.162 115.700 -0.614 0.000 2.399 44 S HA -0.271 4.199 4.470 0.001 0.000 0.231 44 S C 1.283 175.784 174.600 -0.165 0.000 1.022 44 S CA 1.518 59.557 58.200 -0.268 0.000 0.983 44 S CB -1.080 62.026 63.200 -0.157 0.000 0.803 44 S HN 0.694 nan 8.310 nan 0.000 0.480 45 H N -0.798 118.263 119.070 -0.016 0.000 2.689 45 H HA 0.306 4.863 4.556 0.002 0.000 0.290 45 H C -0.130 175.407 175.328 0.348 0.000 1.089 45 H CA -0.328 55.782 56.048 0.104 0.000 1.194 45 H CB -0.668 29.139 29.762 0.074 0.000 1.289 45 H HN 0.360 nan 8.280 nan 0.000 0.616 46 W N 0.444 121.760 121.300 0.026 0.000 3.330 46 W HA 0.398 5.059 4.660 0.001 0.000 0.364 46 W C 0.904 177.445 176.519 0.038 0.000 1.369 46 W CA -1.099 56.278 57.345 0.054 0.000 1.094 46 W CB 0.820 30.305 29.460 0.040 0.000 1.857 46 W HN -0.121 nan 8.180 nan 0.000 0.646 47 K N -0.400 120.162 120.400 0.270 0.000 2.266 47 K HA 0.101 4.422 4.320 0.001 0.000 0.209 47 K C -0.518 176.142 176.600 0.101 0.000 1.065 47 K CA 0.679 57.044 56.287 0.129 0.000 0.946 47 K CB 0.142 32.676 32.500 0.056 0.000 1.069 47 K HN 0.345 nan 8.250 nan 0.000 0.472 48 D N -0.337 120.121 120.400 0.095 0.000 2.629 48 D HA -0.059 4.582 4.640 0.001 0.000 0.099 48 D C -0.486 175.862 176.300 0.079 0.000 0.905 48 D CA 0.045 54.081 54.000 0.061 0.000 0.922 48 D CB -0.887 39.922 40.800 0.014 0.000 0.720 48 D HN -0.095 nan 8.370 nan 0.000 0.444 49 L N 0.559 121.847 121.223 0.109 0.000 2.592 49 L HA 0.177 4.518 4.340 0.001 0.000 0.227 49 L C 1.462 178.374 176.870 0.072 0.000 1.127 49 L CA 0.581 55.504 54.840 0.139 0.000 0.884 49 L CB -0.701 41.442 42.059 0.141 0.000 1.065 49 L HN 0.358 nan 8.230 nan 0.000 0.457 50 S N 0.416 116.138 115.700 0.036 0.000 2.584 50 S HA 0.318 4.789 4.470 0.001 0.000 0.270 50 S C -2.358 172.242 174.600 0.000 0.000 1.346 50 S CA -0.988 57.221 58.200 0.016 0.000 1.018 50 S CB 0.135 63.338 63.200 0.006 0.000 0.899 50 S HN 0.055 nan 8.310 nan 0.000 0.542 51 P HA 0.329 nan 4.420 nan 0.000 0.274 51 P C 1.176 178.460 177.300 -0.026 0.000 1.246 51 P CA 0.669 63.761 63.100 -0.014 0.000 0.795 51 P CB 0.195 31.890 31.700 -0.008 0.000 1.006 52 G N 0.299 109.078 108.800 -0.035 0.000 2.304 52 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 52 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 52 G C 0.424 175.294 174.900 -0.051 0.000 1.014 52 G CA 0.530 45.607 45.100 -0.038 0.000 0.619 52 G HN 0.946 nan 8.290 nan 0.000 0.525 53 S N 0.828 116.492 115.700 -0.060 0.000 2.562 53 S HA 0.651 5.122 4.470 0.001 0.000 0.281 53 S C 1.702 176.225 174.600 -0.129 0.000 1.333 53 S CA 0.564 58.715 58.200 -0.081 0.000 1.052 53 S CB 1.679 64.833 63.200 -0.076 0.000 0.884 53 S HN 1.793 nan 8.310 nan 0.000 0.506 54 A N 4.144 126.887 122.820 -0.127 0.000 1.902 54 A HA 0.080 4.401 4.320 0.001 0.000 0.217 54 A C -0.337 177.106 177.584 -0.236 0.000 1.181 54 A CA 1.363 53.316 52.037 -0.140 0.000 0.623 54 A CB -2.050 16.892 19.000 -0.098 0.000 0.818 54 A HN 0.746 nan 8.150 nan 0.000 0.443 55 P HA -0.105 nan 4.420 nan 0.000 0.215 55 P C 1.587 178.371 177.300 -0.860 0.000 1.153 55 P CA 1.362 64.028 63.100 -0.722 0.000 0.853 55 P CB -0.127 30.866 31.700 -1.177 0.000 0.788 56 V N -0.115 119.375 119.914 -0.706 0.000 2.358 56 V HA -0.222 3.899 4.120 0.001 0.000 0.246 56 V C 2.079 178.077 176.094 -0.159 0.000 1.047 56 V CA 1.934 63.995 62.300 -0.398 0.000 1.035 56 V CB -1.313 30.410 31.823 -0.167 0.000 0.658 56 V HN 0.095 nan 8.190 nan 0.000 0.452 57 N N 0.434 119.045 118.700 -0.148 0.000 2.058 57 N HA -0.156 4.585 4.740 0.001 0.000 0.191 57 N C 1.830 177.312 175.510 -0.047 0.000 1.037 57 N CA 1.298 54.303 53.050 -0.076 0.000 0.848 57 N CB -0.380 38.065 38.487 -0.071 0.000 1.021 57 N HN 0.298 nan 8.380 nan 0.000 0.422 58 K N -0.024 120.339 120.400 -0.063 0.000 2.057 58 K HA -0.070 4.251 4.320 0.001 0.000 0.206 58 K C 1.986 178.631 176.600 0.076 0.000 1.050 58 K CA 0.979 57.264 56.287 -0.003 0.000 0.935 58 K CB -0.745 31.747 32.500 -0.012 0.000 0.715 58 K HN 0.360 nan 8.250 nan 0.000 0.439 59 H N -0.549 118.523 119.070 0.003 0.000 2.423 59 H HA 0.018 4.575 4.556 0.002 0.000 0.297 59 H C 1.782 177.201 175.328 0.153 0.000 1.075 59 H CA 1.807 57.953 56.048 0.162 0.000 1.342 59 H CB -0.357 29.640 29.762 0.392 0.000 1.395 59 H HN 0.225 nan 8.280 nan 0.000 0.530 60 G N 0.612 109.423 108.800 0.018 0.000 2.440 60 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 60 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 60 G C 1.605 176.492 174.900 -0.021 0.000 1.154 60 G CA 0.826 45.913 45.100 -0.022 0.000 0.767 60 G HN 0.399 nan 8.290 nan 0.000 0.552 61 K N -0.257 120.143 120.400 -0.000 0.000 2.044 61 K HA -0.109 4.212 4.320 0.001 0.000 0.210 61 K C 2.729 179.345 176.600 0.026 0.000 1.049 61 K CA 1.703 58.002 56.287 0.019 0.000 0.927 61 K CB -0.497 32.018 32.500 0.026 0.000 0.713 61 K HN 0.211 nan 8.250 nan 0.000 0.443 62 T N 1.816 116.374 114.554 0.006 0.000 2.708 62 T HA -0.106 4.245 4.350 0.001 0.000 0.266 62 T C 1.866 176.563 174.700 -0.005 0.000 1.037 62 T CA 1.034 63.146 62.100 0.020 0.000 1.146 62 T CB -0.092 68.820 68.868 0.074 0.000 0.865 62 T HN 0.065 nan 8.240 nan 0.000 0.435 63 I N 1.383 121.883 120.570 -0.117 0.000 2.163 63 I HA -0.137 4.034 4.170 0.001 0.000 0.243 63 I C 2.376 178.555 176.117 0.104 0.000 1.085 63 I CA 1.471 62.758 61.300 -0.022 0.000 1.347 63 I CB -1.040 36.927 38.000 -0.054 0.000 1.044 63 I HN 0.292 nan 8.210 nan 0.000 0.408 64 M N 0.433 120.112 119.600 0.131 0.000 2.202 64 M HA -0.101 4.380 4.480 0.001 0.000 0.262 64 M C 2.361 178.830 176.300 0.281 0.000 1.063 64 M CA 1.556 57.016 55.300 0.266 0.000 1.097 64 M CB -1.998 30.710 32.600 0.179 0.000 1.382 64 M HN 0.291 nan 8.290 nan 0.000 0.413 65 G N 0.087 108.987 108.800 0.167 0.000 2.402 65 G HA2 -0.099 3.862 3.960 0.001 0.000 0.216 65 G HA3 -0.099 3.862 3.960 0.001 0.000 0.216 65 G C 1.612 176.588 174.900 0.126 0.000 1.162 65 G CA 0.951 46.138 45.100 0.145 0.000 0.777 65 G HN 0.537 nan 8.290 nan 0.000 0.539 66 G N 0.865 109.731 108.800 0.109 0.000 2.442 66 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 66 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 66 G C 1.739 176.668 174.900 0.049 0.000 1.141 66 G CA 0.821 45.967 45.100 0.077 0.000 0.763 66 G HN 0.457 nan 8.290 nan 0.000 0.554 67 I N -0.285 120.343 120.570 0.097 0.000 2.584 67 I HA -0.023 4.148 4.170 0.001 0.000 0.255 67 I C 2.610 178.629 176.117 -0.163 0.000 1.145 67 I CA 0.087 61.385 61.300 -0.005 0.000 1.462 67 I CB 0.027 38.084 38.000 0.094 0.000 1.102 67 I HN 0.064 nan 8.210 nan 0.000 0.433 68 V N 1.007 120.970 119.914 0.081 0.000 2.490 68 V HA -0.316 3.805 4.120 0.001 0.000 0.250 68 V C 2.131 178.208 176.094 -0.029 0.000 1.061 68 V CA 2.361 64.696 62.300 0.058 0.000 1.064 68 V CB -0.342 31.743 31.823 0.436 0.000 0.670 68 V HN 0.459 nan 8.190 nan 0.000 0.461 69 D N 0.254 120.659 120.400 0.008 0.000 2.106 69 D HA -0.175 4.466 4.640 0.001 0.000 0.191 69 D C 2.169 178.445 176.300 -0.039 0.000 0.997 69 D CA 1.916 55.913 54.000 -0.005 0.000 0.834 69 D CB -0.271 40.538 40.800 0.015 0.000 0.956 69 D HN 0.472 nan 8.370 nan 0.000 0.448 70 A N -0.026 122.759 122.820 -0.058 0.000 1.883 70 A HA -0.161 4.160 4.320 0.001 0.000 0.217 70 A C 2.633 180.207 177.584 -0.016 0.000 1.186 70 A CA 2.002 54.011 52.037 -0.047 0.000 0.624 70 A CB -0.956 17.988 19.000 -0.093 0.000 0.822 70 A HN 0.218 nan 8.150 nan 0.000 0.444 71 V N -0.144 119.683 119.914 -0.145 0.000 2.287 71 V HA -0.284 3.837 4.120 0.001 0.000 0.248 71 V C 3.018 179.022 176.094 -0.150 0.000 1.053 71 V CA 2.068 64.202 62.300 -0.277 0.000 1.027 71 V CB -1.300 30.177 31.823 -0.576 0.000 0.646 71 V HN 0.628 nan 8.190 nan 0.000 0.447 72 A N -0.479 122.284 122.820 -0.095 0.000 2.015 72 A HA -0.118 4.203 4.320 0.001 0.000 0.219 72 A C 2.090 179.651 177.584 -0.039 0.000 1.163 72 A CA 1.843 53.850 52.037 -0.050 0.000 0.646 72 A CB -0.321 18.666 19.000 -0.023 0.000 0.806 72 A HN 0.548 nan 8.150 nan 0.000 0.448 73 S N -0.769 114.910 115.700 -0.035 0.000 2.574 73 S HA 0.236 4.707 4.470 0.001 0.000 0.242 73 S C 1.091 175.680 174.600 -0.018 0.000 0.982 73 S CA -0.298 57.887 58.200 -0.024 0.000 0.977 73 S CB -0.148 63.039 63.200 -0.021 0.000 0.814 73 S HN 0.551 nan 8.310 nan 0.000 0.464 74 I N 1.807 122.365 120.570 -0.020 0.000 2.530 74 I HA -0.231 3.940 4.170 0.001 0.000 0.257 74 I C 1.181 177.295 176.117 -0.004 0.000 1.179 74 I CA 1.310 62.614 61.300 0.007 0.000 1.440 74 I CB 0.092 38.063 38.000 -0.049 0.000 1.087 74 I HN 0.148 nan 8.210 nan 0.000 0.440 75 D N 0.385 120.775 120.400 -0.018 0.000 2.224 75 D HA -0.087 4.554 4.640 0.001 0.000 0.205 75 D C 0.250 176.541 176.300 -0.014 0.000 0.965 75 D CA 1.135 55.125 54.000 -0.017 0.000 0.852 75 D CB -0.021 40.767 40.800 -0.019 0.000 0.947 75 D HN 0.333 nan 8.370 nan 0.000 0.494 76 D N -0.595 119.796 120.400 -0.015 0.000 2.411 76 D HA 0.157 4.798 4.640 0.001 0.000 0.239 76 D C 0.725 177.012 176.300 -0.023 0.000 1.307 76 D CA -0.221 53.769 54.000 -0.017 0.000 0.930 76 D CB 0.420 41.212 40.800 -0.013 0.000 1.395 76 D HN -0.157 nan 8.370 nan 0.000 0.536 77 L N 1.905 123.108 121.223 -0.032 0.000 2.179 77 L HA -0.001 4.340 4.340 0.001 0.000 0.208 77 L C 1.862 178.699 176.870 -0.054 0.000 1.096 77 L CA 0.379 55.188 54.840 -0.053 0.000 0.779 77 L CB -0.150 41.859 42.059 -0.083 0.000 0.922 77 L HN 0.309 nan 8.230 nan 0.000 0.443 78 N N 0.640 119.315 118.700 -0.042 0.000 2.018 78 N HA -0.216 4.525 4.740 0.001 0.000 0.196 78 N C 1.863 177.363 175.510 -0.017 0.000 1.043 78 N CA 1.866 54.899 53.050 -0.030 0.000 0.856 78 N CB -0.413 38.063 38.487 -0.018 0.000 1.042 78 N HN 0.319 nan 8.380 nan 0.000 0.423 79 A N 0.025 122.837 122.820 -0.013 0.000 1.902 79 A HA 0.001 4.322 4.320 0.001 0.000 0.217 79 A C 2.330 179.910 177.584 -0.007 0.000 1.181 79 A CA 1.962 53.996 52.037 -0.006 0.000 0.623 79 A CB -1.148 17.848 19.000 -0.005 0.000 0.818 79 A HN 0.396 nan 8.150 nan 0.000 0.443 80 G N -0.851 107.940 108.800 -0.015 0.000 2.448 80 G HA2 0.075 4.036 3.960 0.001 0.000 0.218 80 G HA3 0.075 4.036 3.960 0.001 0.000 0.218 80 G C 1.166 176.058 174.900 -0.014 0.000 1.135 80 G CA 0.752 45.844 45.100 -0.014 0.000 0.784 80 G HN 0.431 nan 8.290 nan 0.000 0.543 81 L N 0.472 121.680 121.223 -0.025 0.000 2.818 81 L HA 0.388 4.729 4.340 0.001 0.000 0.243 81 L C 1.995 178.865 176.870 -0.001 0.000 1.185 81 L CA -0.297 54.527 54.840 -0.027 0.000 0.988 81 L CB 0.351 42.361 42.059 -0.081 0.000 1.292 81 L HN 0.137 nan 8.230 nan 0.000 0.519 82 L N 0.592 121.822 121.223 0.012 0.000 2.042 82 L HA -0.220 4.121 4.340 0.001 0.000 0.210 82 L C 2.687 179.591 176.870 0.055 0.000 1.076 82 L CA 1.793 56.653 54.840 0.033 0.000 0.749 82 L CB -0.019 42.057 42.059 0.028 0.000 0.893 82 L HN 0.363 nan 8.230 nan 0.000 0.432 83 A N -0.245 122.605 122.820 0.051 0.000 1.877 83 A HA -0.174 4.147 4.320 0.001 0.000 0.216 83 A C 2.162 179.803 177.584 0.095 0.000 1.186 83 A CA 1.771 53.846 52.037 0.064 0.000 0.620 83 A CB -0.843 18.188 19.000 0.051 0.000 0.822 83 A HN 0.487 nan 8.150 nan 0.000 0.443 84 L N -0.757 120.532 121.223 0.110 0.000 2.093 84 L HA -0.141 4.200 4.340 0.001 0.000 0.208 84 L C 2.899 179.936 176.870 0.277 0.000 1.085 84 L CA 1.313 56.278 54.840 0.208 0.000 0.755 84 L CB -0.390 41.766 42.059 0.162 0.000 0.904 84 L HN 0.493 nan 8.230 nan 0.000 0.435 85 S N -0.370 115.412 115.700 0.137 0.000 2.353 85 S HA -0.214 4.257 4.470 0.001 0.000 0.222 85 S C 1.989 176.674 174.600 0.142 0.000 1.035 85 S CA 1.362 59.649 58.200 0.144 0.000 1.025 85 S CB -0.122 63.134 63.200 0.094 0.000 0.902 85 S HN 0.358 nan 8.310 nan 0.000 0.440 86 E N 0.629 120.913 120.200 0.140 0.000 2.097 86 E HA -0.167 4.184 4.350 0.001 0.000 0.196 86 E C 2.093 178.787 176.600 0.156 0.000 1.000 86 E CA 1.207 57.730 56.400 0.204 0.000 0.804 86 E CB -0.565 29.242 29.700 0.178 0.000 0.740 86 E HN 0.511 nan 8.360 nan 0.000 0.454 87 L N 0.290 121.572 121.223 0.099 0.000 2.072 87 L HA -0.120 4.221 4.340 0.001 0.000 0.205 87 L C 1.919 178.729 176.870 -0.100 0.000 1.079 87 L CA 1.878 56.716 54.840 -0.003 0.000 0.752 87 L CB -0.462 41.566 42.059 -0.052 0.000 0.906 87 L HN 0.071 nan 8.230 nan 0.000 0.436 88 H N -0.876 118.228 119.070 0.056 0.000 2.495 88 H HA 0.166 4.723 4.556 0.002 0.000 0.287 88 H C 2.063 177.354 175.328 -0.062 0.000 1.033 88 H CA 0.996 57.114 56.048 0.116 0.000 1.307 88 H CB -0.048 29.930 29.762 0.359 0.000 1.401 88 H HN 0.515 nan 8.280 nan 0.000 0.555 89 A N -0.065 122.528 122.820 -0.379 0.000 1.850 89 A HA -0.003 4.318 4.320 0.001 0.000 0.212 89 A C 1.544 178.616 177.584 -0.854 0.000 1.208 89 A CA 1.062 52.367 52.037 -1.221 0.000 0.609 89 A CB -0.438 17.489 19.000 -1.788 0.000 0.860 89 A HN 0.304 nan 8.150 nan 0.000 0.448 90 F N -0.596 119.238 119.950 -0.194 0.000 2.500 90 F HA 0.072 4.600 4.527 0.002 0.000 0.285 90 F C 2.575 178.326 175.800 -0.082 0.000 1.088 90 F CA 1.248 59.173 58.000 -0.123 0.000 1.432 90 F CB -0.304 38.634 39.000 -0.104 0.000 1.131 90 F HN 0.069 nan 8.300 nan 0.000 0.582 91 T N 0.580 115.172 114.554 0.064 0.000 2.894 91 T HA 0.054 4.405 4.350 0.001 0.000 0.258 91 T C 1.854 176.539 174.700 -0.024 0.000 1.043 91 T CA 1.104 63.212 62.100 0.014 0.000 1.141 91 T CB -0.196 68.664 68.868 -0.014 0.000 0.873 91 T HN 0.119 nan 8.240 nan 0.000 0.449 92 L N -0.449 120.741 121.223 -0.054 0.000 2.575 92 L HA 0.396 4.737 4.340 0.001 0.000 0.228 92 L C 0.770 177.650 176.870 0.018 0.000 1.075 92 L CA -0.349 54.464 54.840 -0.045 0.000 0.867 92 L CB -0.087 41.903 42.059 -0.115 0.000 1.097 92 L HN 0.077 nan 8.230 nan 0.000 0.485 93 R N 1.595 122.087 120.500 -0.013 0.000 2.672 93 R HA -0.166 4.175 4.340 0.001 0.000 0.268 93 R C -1.235 175.151 176.300 0.143 0.000 0.935 93 R CA -0.054 56.054 56.100 0.013 0.000 0.776 93 R CB -0.820 29.483 30.300 0.006 0.000 1.954 93 R HN 0.039 nan 8.270 nan 0.000 0.523 94 V N 4.062 124.044 119.914 0.114 0.000 2.394 94 V HA 0.106 4.227 4.120 0.001 0.000 0.282 94 V C 0.517 176.563 176.094 -0.080 0.000 1.031 94 V CA -0.463 61.768 62.300 -0.115 0.000 0.881 94 V CB 1.566 33.226 31.823 -0.272 0.000 0.982 94 V HN 0.516 nan 8.190 nan 0.000 0.451 95 D N 7.140 127.481 120.400 -0.100 0.000 2.426 95 D HA 0.050 4.691 4.640 0.001 0.000 0.261 95 D C -1.471 174.519 176.300 -0.516 0.000 1.245 95 D CA -1.345 52.553 54.000 -0.169 0.000 0.917 95 D CB 1.759 42.534 40.800 -0.041 0.000 1.123 95 D HN 0.253 nan 8.370 nan 0.000 0.508 96 P HA -0.208 nan 4.420 nan 0.000 0.217 96 P C 1.103 178.132 177.300 -0.452 0.000 1.148 96 P CA 1.887 64.579 63.100 -0.680 0.000 0.834 96 P CB 0.115 31.528 31.700 -0.479 0.000 0.783 97 A N -0.160 122.481 122.820 -0.299 0.000 2.001 97 A HA -0.316 4.005 4.320 0.001 0.000 0.224 97 A C 2.071 179.512 177.584 -0.238 0.000 1.203 97 A CA 2.313 54.228 52.037 -0.202 0.000 0.667 97 A CB -1.433 17.486 19.000 -0.134 0.000 0.823 97 A HN 0.232 nan 8.150 nan 0.000 0.473 98 N N -1.430 117.041 118.700 -0.382 0.000 2.446 98 N HA 0.008 4.749 4.740 0.001 0.000 0.179 98 N C 1.161 176.492 175.510 -0.299 0.000 1.054 98 N CA 0.822 53.666 53.050 -0.343 0.000 0.905 98 N CB -0.362 37.890 38.487 -0.391 0.000 0.973 98 N HN 0.501 nan 8.380 nan 0.000 0.448 99 F N 1.907 121.764 119.950 -0.156 0.000 2.126 99 F HA -0.140 4.388 4.527 0.001 0.000 0.299 99 F C 2.415 178.136 175.800 -0.132 0.000 1.096 99 F CA 0.948 58.859 58.000 -0.149 0.000 1.255 99 F CB -0.613 38.289 39.000 -0.163 0.000 0.997 99 F HN -0.001 nan 8.300 nan 0.000 0.479 100 K N 1.171 121.588 120.400 0.028 0.000 2.097 100 K HA -0.103 4.218 4.320 0.001 0.000 0.205 100 K C 1.824 178.369 176.600 -0.091 0.000 1.050 100 K CA 1.350 57.626 56.287 -0.018 0.000 0.938 100 K CB -0.648 31.834 32.500 -0.030 0.000 0.718 100 K HN 0.294 nan 8.250 nan 0.000 0.442 101 I N 0.342 120.801 120.570 -0.185 0.000 2.127 101 I HA -0.263 3.908 4.170 0.001 0.000 0.241 101 I C 2.132 178.124 176.117 -0.208 0.000 1.075 101 I CA 0.882 61.969 61.300 -0.355 0.000 1.334 101 I CB -0.410 37.292 38.000 -0.498 0.000 1.040 101 I HN 0.197 nan 8.210 nan 0.000 0.405 102 L N 0.703 121.856 121.223 -0.117 0.000 2.042 102 L HA -0.217 4.124 4.340 0.001 0.000 0.210 102 L C 2.643 179.437 176.870 -0.128 0.000 1.076 102 L CA 1.929 56.730 54.840 -0.064 0.000 0.749 102 L CB -0.710 41.355 42.059 0.011 0.000 0.893 102 L HN 0.120 nan 8.230 nan 0.000 0.432 103 S N -1.595 114.006 115.700 -0.165 0.000 2.368 103 S HA -0.272 4.199 4.470 0.001 0.000 0.225 103 S C 1.927 176.361 174.600 -0.277 0.000 1.030 103 S CA 1.385 59.352 58.200 -0.388 0.000 0.999 103 S CB -0.680 62.372 63.200 -0.246 0.000 0.844 103 S HN 0.735 nan 8.310 nan 0.000 0.459 104 H N 0.818 119.785 119.070 -0.171 0.000 2.319 104 H HA -0.097 4.460 4.556 0.001 0.000 0.299 104 H C 2.117 177.409 175.328 -0.060 0.000 1.092 104 H CA 1.871 57.875 56.048 -0.073 0.000 1.302 104 H CB -0.762 28.969 29.762 -0.052 0.000 1.373 104 H HN 0.379 nan 8.280 nan 0.000 0.497 105 C N -0.073 119.167 119.300 -0.101 0.000 2.440 105 C HA -0.036 4.425 4.460 0.001 0.000 0.278 105 C C 2.911 177.826 174.990 -0.125 0.000 1.295 105 C CA 0.829 59.785 59.018 -0.104 0.000 1.738 105 C CB -1.040 26.708 27.740 0.014 0.000 1.987 105 C HN 0.588 nan 8.230 nan 0.000 0.492 106 I N 0.724 121.204 120.570 -0.149 0.000 2.179 106 I HA -0.225 3.946 4.170 0.001 0.000 0.242 106 I C 2.407 178.482 176.117 -0.069 0.000 1.088 106 I CA 1.601 62.829 61.300 -0.120 0.000 1.357 106 I CB -0.422 37.452 38.000 -0.210 0.000 1.051 106 I HN 0.305 nan 8.210 nan 0.000 0.409 107 L N -0.228 120.932 121.223 -0.106 0.000 2.046 107 L HA -0.191 4.149 4.340 0.001 0.000 0.208 107 L C 2.603 179.384 176.870 -0.149 0.000 1.077 107 L CA 0.979 55.862 54.840 0.073 0.000 0.747 107 L CB -0.632 41.525 42.059 0.163 0.000 0.896 107 L HN 0.085 nan 8.230 nan 0.000 0.432 108 V N -0.033 119.714 119.914 -0.278 0.000 2.287 108 V HA -0.304 3.817 4.120 0.001 0.000 0.248 108 V C 2.388 178.359 176.094 -0.205 0.000 1.053 108 V CA 1.546 63.663 62.300 -0.305 0.000 1.027 108 V CB -0.479 31.152 31.823 -0.321 0.000 0.646 108 V HN 0.370 nan 8.190 nan 0.000 0.447 109 L N -0.253 120.899 121.223 -0.119 0.000 2.017 109 L HA -0.162 4.179 4.340 0.001 0.000 0.208 109 L C 2.331 179.193 176.870 -0.013 0.000 1.073 109 L CA 2.097 56.903 54.840 -0.055 0.000 0.745 109 L CB -0.829 41.218 42.059 -0.020 0.000 0.894 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 L N 0.065 121.312 121.223 0.041 0.000 2.042 110 L HA -0.213 4.128 4.340 0.001 0.000 0.210 110 L C 2.784 179.728 176.870 0.124 0.000 1.076 110 L CA 1.395 56.362 54.840 0.211 0.000 0.749 110 L CB -0.768 41.515 42.059 0.373 0.000 0.893 110 L HN 0.336 nan 8.230 nan 0.000 0.432 111 A N -0.195 122.404 122.820 -0.368 0.000 2.015 111 A HA -0.126 4.195 4.320 0.001 0.000 0.219 111 A C 2.264 179.716 177.584 -0.220 0.000 1.163 111 A CA 1.583 53.254 52.037 -0.611 0.000 0.646 111 A CB -0.752 17.625 19.000 -1.039 0.000 0.806 111 A HN 0.367 nan 8.150 nan 0.000 0.448 112 V N -2.461 117.362 119.914 -0.151 0.000 2.667 112 V HA -0.032 4.089 4.120 0.001 0.000 0.252 112 V C 2.019 178.054 176.094 -0.099 0.000 1.065 112 V CA 2.469 64.706 62.300 -0.105 0.000 1.083 112 V CB -0.529 31.240 31.823 -0.089 0.000 0.692 112 V HN 0.408 nan 8.190 nan 0.000 0.468 113 K N -0.206 120.143 120.400 -0.085 0.000 2.244 113 K HA 0.319 4.640 4.320 0.001 0.000 0.200 113 K C 0.591 176.906 176.600 -0.474 0.000 1.052 113 K CA 0.685 56.809 56.287 -0.272 0.000 0.980 113 K CB 0.174 32.527 32.500 -0.245 0.000 0.838 113 K HN 0.511 nan 8.250 nan 0.000 0.481 114 F N 1.157 121.136 119.950 0.049 0.000 2.679 114 F HA 0.324 4.852 4.527 0.001 0.000 0.354 114 F C -1.958 173.958 175.800 0.193 0.000 1.423 114 F CA -1.906 56.162 58.000 0.113 0.000 1.141 114 F CB 1.479 40.568 39.000 0.149 0.000 1.168 114 F HN -0.009 nan 8.300 nan 0.000 0.530 115 P HA -0.197 nan 4.420 nan 0.000 0.218 115 P C 0.892 178.353 177.300 0.268 0.000 1.149 115 P CA 1.484 64.700 63.100 0.194 0.000 0.817 115 P CB 0.257 31.997 31.700 0.066 0.000 0.785 116 K N -0.194 120.335 120.400 0.216 0.000 2.360 116 K HA -0.091 4.230 4.320 0.001 0.000 0.201 116 K C 1.565 178.294 176.600 0.215 0.000 1.046 116 K CA 1.076 57.472 56.287 0.182 0.000 0.945 116 K CB -0.486 32.094 32.500 0.134 0.000 0.750 116 K HN 0.132 nan 8.250 nan 0.000 0.464 117 D N -0.192 120.391 120.400 0.305 0.000 2.355 117 D HA -0.022 4.619 4.640 0.001 0.000 0.218 117 D C -0.371 176.037 176.300 0.180 0.000 1.004 117 D CA 0.591 54.737 54.000 0.243 0.000 0.880 117 D CB 0.177 41.125 40.800 0.247 0.000 0.911 117 D HN 0.110 nan 8.370 nan 0.000 0.528 118 F N 1.642 121.698 119.950 0.176 0.000 2.508 118 F HA 0.115 4.643 4.527 0.001 0.000 0.329 118 F C 0.962 176.824 175.800 0.103 0.000 1.198 118 F CA -0.606 57.486 58.000 0.153 0.000 1.268 118 F CB -0.088 38.987 39.000 0.125 0.000 1.584 118 F HN -0.299 nan 8.300 nan 0.000 0.570 119 T N -1.766 112.853 114.554 0.108 0.000 2.868 119 T HA 0.194 4.545 4.350 0.001 0.000 0.292 119 T C -1.646 173.098 174.700 0.075 0.000 1.028 119 T CA -1.706 60.442 62.100 0.080 0.000 1.059 119 T CB 1.388 70.270 68.868 0.023 0.000 0.991 119 T HN 0.039 nan 8.240 nan 0.000 0.531 120 P HA -0.081 nan 4.420 nan 0.000 0.216 120 P C 1.369 178.654 177.300 -0.024 0.000 1.150 120 P CA 1.106 64.241 63.100 0.059 0.000 0.843 120 P CB 0.097 31.818 31.700 0.035 0.000 0.787 121 E N -0.922 119.245 120.200 -0.055 0.000 2.106 121 E HA -0.102 4.249 4.350 0.001 0.000 0.192 121 E C 1.981 178.462 176.600 -0.198 0.000 0.984 121 E CA 0.775 57.115 56.400 -0.100 0.000 0.806 121 E CB -0.515 29.140 29.700 -0.075 0.000 0.750 121 E HN 0.000 nan 8.360 nan 0.000 0.458 122 V N 0.765 120.505 119.914 -0.289 0.000 2.295 122 V HA -0.302 3.819 4.120 0.001 0.000 0.246 122 V C 2.267 177.760 176.094 -1.002 0.000 1.049 122 V CA 2.259 64.163 62.300 -0.659 0.000 1.024 122 V CB -0.555 30.879 31.823 -0.648 0.000 0.648 122 V HN 0.436 nan 8.190 nan 0.000 0.447 123 H N -0.463 118.210 119.070 -0.662 0.000 2.352 123 H HA -0.243 4.314 4.556 0.001 0.000 0.299 123 H C 2.303 177.544 175.328 -0.145 0.000 1.097 123 H CA 2.065 57.926 56.048 -0.311 0.000 1.311 123 H CB 0.052 29.856 29.762 0.071 0.000 1.377 123 H HN 0.406 nan 8.280 nan 0.000 0.504 124 I N 0.784 121.295 120.570 -0.099 0.000 2.194 124 I HA -0.278 3.893 4.170 0.001 0.000 0.246 124 I C 2.119 178.205 176.117 -0.050 0.000 1.093 124 I CA 1.900 63.142 61.300 -0.097 0.000 1.355 124 I CB -0.543 37.392 38.000 -0.107 0.000 1.046 124 I HN 0.196 nan 8.210 nan 0.000 0.413 125 S N -0.013 115.598 115.700 -0.147 0.000 2.368 125 S HA -0.151 4.320 4.470 0.001 0.000 0.225 125 S C 1.886 176.539 174.600 0.088 0.000 1.030 125 S CA 1.410 59.563 58.200 -0.078 0.000 0.999 125 S CB -0.628 62.479 63.200 -0.155 0.000 0.844 125 S HN 0.547 nan 8.310 nan 0.000 0.459 126 Y N 2.051 122.376 120.300 0.042 0.000 2.181 126 Y HA -0.074 4.477 4.550 0.001 0.000 0.288 126 Y C 2.496 178.550 175.900 0.256 0.000 1.146 126 Y CA -0.019 58.136 58.100 0.093 0.000 1.164 126 Y CB -1.165 37.379 38.460 0.139 0.000 0.982 126 Y HN 0.316 nan 8.280 nan 0.000 0.515 127 D N 0.347 121.022 120.400 0.458 0.000 2.117 127 D HA -0.166 4.475 4.640 0.001 0.000 0.197 127 D C 1.726 178.176 176.300 0.249 0.000 0.987 127 D CA 1.173 55.414 54.000 0.401 0.000 0.829 127 D CB 0.179 41.153 40.800 0.289 0.000 0.961 127 D HN 0.338 nan 8.370 nan 0.000 0.460 128 K N -0.414 120.086 120.400 0.165 0.000 2.057 128 K HA -0.133 4.188 4.320 0.001 0.000 0.206 128 K C 2.138 178.799 176.600 0.100 0.000 1.050 128 K CA 0.670 57.017 56.287 0.100 0.000 0.935 128 K CB -0.298 32.238 32.500 0.060 0.000 0.715 128 K HN 0.133 nan 8.250 nan 0.000 0.439 129 F N 1.122 121.025 119.950 -0.077 0.000 2.075 129 F HA -0.200 4.328 4.527 0.002 0.000 0.297 129 F C 1.719 177.394 175.800 -0.209 0.000 1.113 129 F CA 1.449 59.321 58.000 -0.213 0.000 1.218 129 F CB -0.377 38.395 39.000 -0.380 0.000 0.984 129 F HN -0.125 nan 8.300 nan 0.000 0.472 130 F N 0.442 120.334 119.950 -0.097 0.000 2.293 130 F HA -0.126 4.401 4.527 0.001 0.000 0.300 130 F C 2.667 178.360 175.800 -0.178 0.000 1.086 130 F CA 1.378 59.237 58.000 -0.235 0.000 1.375 130 F CB -1.320 37.677 39.000 -0.004 0.000 1.045 130 F HN -0.065 nan 8.300 nan 0.000 0.516 131 S N -0.128 115.615 115.700 0.071 0.000 2.371 131 S HA -0.097 4.374 4.470 0.001 0.000 0.224 131 S C 2.402 176.966 174.600 -0.060 0.000 1.029 131 S CA 0.908 59.122 58.200 0.024 0.000 0.978 131 S CB -0.632 62.594 63.200 0.044 0.000 0.833 131 S HN 0.346 nan 8.310 nan 0.000 0.466 132 A N 1.860 124.618 122.820 -0.104 0.000 1.933 132 A HA 0.006 4.327 4.320 0.001 0.000 0.218 132 A C 2.049 179.501 177.584 -0.220 0.000 1.175 132 A CA 0.899 52.854 52.037 -0.136 0.000 0.628 132 A CB -0.673 18.266 19.000 -0.101 0.000 0.814 132 A HN 0.374 nan 8.150 nan 0.000 0.444 133 L N -0.360 120.646 121.223 -0.361 0.000 1.990 133 L HA -0.244 4.096 4.340 0.001 0.000 0.213 133 L C 2.944 179.620 176.870 -0.324 0.000 1.072 133 L CA 2.484 57.084 54.840 -0.400 0.000 0.755 133 L CB -1.472 40.306 42.059 -0.469 0.000 0.889 133 L HN 0.455 nan 8.230 nan 0.000 0.432 134 A N -0.775 121.900 122.820 -0.242 0.000 1.877 134 A HA -0.203 4.118 4.320 0.001 0.000 0.216 134 A C 2.310 179.737 177.584 -0.262 0.000 1.186 134 A CA 1.192 53.071 52.037 -0.263 0.000 0.620 134 A CB -0.463 18.514 19.000 -0.039 0.000 0.822 134 A HN 0.340 nan 8.150 nan 0.000 0.443 135 R N -0.529 119.878 120.500 -0.156 0.000 2.096 135 R HA -0.118 4.223 4.340 0.001 0.000 0.235 135 R C 2.444 178.666 176.300 -0.129 0.000 1.127 135 R CA 1.344 57.377 56.100 -0.112 0.000 0.968 135 R CB -0.780 29.476 30.300 -0.073 0.000 0.861 135 R HN 0.539 nan 8.270 nan 0.000 0.440 136 A N 1.001 123.722 122.820 -0.165 0.000 1.933 136 A HA -0.113 4.208 4.320 0.001 0.000 0.218 136 A C 2.255 179.739 177.584 -0.168 0.000 1.175 136 A CA 1.110 53.060 52.037 -0.144 0.000 0.628 136 A CB -0.460 18.447 19.000 -0.155 0.000 0.814 136 A HN 0.207 nan 8.150 nan 0.000 0.444 137 L N -1.119 119.907 121.223 -0.329 0.000 2.313 137 L HA -0.042 4.298 4.340 0.001 0.000 0.214 137 L C 2.700 179.459 176.870 -0.185 0.000 1.119 137 L CA 0.679 55.265 54.840 -0.424 0.000 0.809 137 L CB -0.224 41.192 42.059 -1.073 0.000 0.933 137 L HN 0.416 nan 8.230 nan 0.000 0.449 138 A N -1.020 121.703 122.820 -0.163 0.000 2.208 138 A HA -0.055 4.266 4.320 0.001 0.000 0.209 138 A C 2.028 179.714 177.584 0.171 0.000 1.161 138 A CA 0.406 52.435 52.037 -0.013 0.000 0.782 138 A CB -0.158 18.777 19.000 -0.109 0.000 0.816 138 A HN 0.225 nan 8.150 nan 0.000 0.477 139 E N 0.719 120.985 120.200 0.111 0.000 2.118 139 E HA -0.143 4.208 4.350 0.001 0.000 0.195 139 E C 0.765 177.464 176.600 0.166 0.000 0.992 139 E CA 0.892 57.355 56.400 0.106 0.000 0.804 139 E CB -0.017 29.714 29.700 0.051 0.000 0.741 139 E HN 0.397 nan 8.360 nan 0.000 0.458 140 K N 0.039 120.568 120.400 0.214 0.000 2.446 140 K HA 0.057 4.378 4.320 0.001 0.000 0.203 140 K C 1.200 177.855 176.600 0.091 0.000 1.027 140 K CA -0.127 56.268 56.287 0.180 0.000 1.166 140 K CB -0.026 32.586 32.500 0.186 0.000 0.869 140 K HN 0.194 nan 8.250 nan 0.000 0.504 141 Y N 1.633 121.927 120.300 -0.009 0.000 2.314 141 Y HA -0.111 4.440 4.550 0.002 0.000 0.293 141 Y C 1.237 177.134 175.900 -0.004 0.000 1.129 141 Y CA 0.734 58.777 58.100 -0.094 0.000 1.201 141 Y CB 0.279 38.706 38.460 -0.054 0.000 0.999 141 Y HN 0.154 nan 8.280 nan 0.000 0.541 142 R N 0.000 120.613 120.500 0.188 0.000 2.786 142 R HA 0.000 4.341 4.340 0.001 0.000 0.208 142 R CA 0.000 56.188 56.100 0.147 0.000 0.921 142 R CB 0.000 30.373 30.300 0.121 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535