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 2omb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 A N 3.537 126.374 122.820 0.028 0.000 2.641 3 A HA 0.134 4.454 4.320 -0.000 0.000 0.228 3 A C 0.243 177.847 177.584 0.034 0.000 1.049 3 A CA 0.640 52.703 52.037 0.044 0.000 0.779 3 A CB -0.144 18.891 19.000 0.058 0.000 0.947 3 A HN 0.897 nan 8.150 nan 0.000 0.498 4 L N 3.866 125.111 121.223 0.036 0.000 2.283 4 L HA 0.258 4.598 4.340 -0.000 0.000 0.287 4 L C -2.045 174.849 176.870 0.040 0.000 1.073 4 L CA -1.690 53.163 54.840 0.021 0.000 0.822 4 L CB 0.834 42.887 42.059 -0.011 0.000 1.186 4 L HN 0.439 nan 8.230 nan 0.000 0.436 5 P HA 0.040 nan 4.420 nan 0.000 0.262 5 P C -0.835 176.498 177.300 0.054 0.000 1.199 5 P CA 0.271 63.396 63.100 0.042 0.000 0.763 5 P CB 0.542 32.263 31.700 0.034 0.000 0.790 6 Q N 3.974 123.808 119.800 0.058 0.000 2.484 6 Q HA 0.519 4.859 4.340 -0.000 0.000 0.285 6 Q C -2.559 173.470 176.000 0.050 0.000 1.097 6 Q CA -2.354 53.494 55.803 0.075 0.000 0.802 6 Q CB 1.657 30.448 28.738 0.087 0.000 1.444 6 Q HN 0.224 nan 8.270 nan 0.000 0.429 7 P HA 0.166 nan 4.420 nan 0.000 0.282 7 P C -0.595 176.706 177.300 0.002 0.000 1.274 7 P CA 0.093 63.202 63.100 0.016 0.000 0.770 7 P CB 1.173 32.878 31.700 0.008 0.000 0.867 8 A N 2.658 125.472 122.820 -0.010 0.000 1.903 8 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 8 A C 1.219 178.785 177.584 -0.030 0.000 1.191 8 A CA 1.908 53.934 52.037 -0.018 0.000 0.638 8 A CB -0.570 18.417 19.000 -0.023 0.000 0.823 8 A HN 0.548 nan 8.150 nan 0.000 0.451 9 S N -3.001 112.672 115.700 -0.046 0.000 2.607 9 S HA 0.595 5.065 4.470 -0.000 0.000 0.273 9 S C -1.052 173.507 174.600 -0.070 0.000 1.148 9 S CA 0.029 58.194 58.200 -0.059 0.000 0.833 9 S CB 1.736 64.883 63.200 -0.089 0.000 1.130 9 S HN 1.502 nan 8.310 nan 0.000 0.470 10 V N 0.367 120.238 119.914 -0.071 0.000 3.120 10 V HA 0.997 5.117 4.120 -0.000 0.000 0.303 10 V C -0.937 175.105 176.094 -0.087 0.000 1.238 10 V CA -0.643 61.608 62.300 -0.082 0.000 1.008 10 V CB 1.404 33.181 31.823 -0.077 0.000 1.064 10 V HN 1.113 nan 8.190 nan 0.000 0.434 11 S N 0.653 116.298 115.700 -0.093 0.000 2.569 11 S HA 1.030 5.500 4.470 -0.000 0.000 0.280 11 S C -0.201 174.360 174.600 -0.065 0.000 1.111 11 S CA -0.241 57.909 58.200 -0.083 0.000 0.887 11 S CB 1.727 64.861 63.200 -0.111 0.000 1.095 11 S HN 2.257 nan 8.310 nan 0.000 0.476 12 G N 0.434 109.208 108.800 -0.042 0.000 2.742 12 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 12 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 12 G C -1.124 173.770 174.900 -0.009 0.000 1.436 12 G CA -0.725 44.352 45.100 -0.038 0.000 0.928 12 G HN 0.747 nan 8.290 nan 0.000 0.520 13 S N 1.498 117.195 115.700 -0.005 0.000 2.601 13 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 13 S C -2.379 172.223 174.600 0.005 0.000 1.305 13 S CA -0.854 57.354 58.200 0.014 0.000 1.022 13 S CB 1.444 64.652 63.200 0.013 0.000 0.940 13 S HN 0.418 nan 8.310 nan 0.000 0.525 14 P HA 0.128 nan 4.420 nan 0.000 0.261 14 P C 0.973 178.270 177.300 -0.005 0.000 1.173 14 P CA 1.280 64.386 63.100 0.010 0.000 0.760 14 P CB 0.069 31.782 31.700 0.021 0.000 0.783 15 G N 1.736 110.525 108.800 -0.018 0.000 2.241 15 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 15 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 15 G C 0.201 175.076 174.900 -0.042 0.000 0.998 15 G CA -0.280 44.803 45.100 -0.027 0.000 0.621 15 G HN 0.565 nan 8.290 nan 0.000 0.519 16 Q N 0.286 120.059 119.800 -0.046 0.000 2.316 16 Q HA 0.679 5.019 4.340 -0.000 0.000 0.215 16 Q C -0.139 175.809 176.000 -0.087 0.000 1.020 16 Q CA -0.049 55.719 55.803 -0.057 0.000 0.970 16 Q CB 1.076 29.784 28.738 -0.049 0.000 1.187 16 Q HN 0.202 nan 8.270 nan 0.000 0.546 17 S N 0.329 115.972 115.700 -0.095 0.000 2.578 17 S HA 0.604 5.074 4.470 -0.000 0.000 0.301 17 S C -0.909 173.612 174.600 -0.131 0.000 1.091 17 S CA -0.555 57.568 58.200 -0.128 0.000 1.032 17 S CB 0.942 64.072 63.200 -0.117 0.000 1.064 17 S HN 0.355 nan 8.310 nan 0.000 0.508 18 I N 1.833 122.300 120.570 -0.171 0.000 2.802 18 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 18 I C -0.892 175.106 176.117 -0.198 0.000 1.176 18 I CA -0.426 60.773 61.300 -0.167 0.000 1.025 18 I CB 2.295 40.190 38.000 -0.174 0.000 1.243 18 I HN 0.584 nan 8.210 nan 0.000 0.424 19 T N 6.843 121.297 114.554 -0.167 0.000 2.841 19 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 19 T C -0.108 174.499 174.700 -0.153 0.000 0.991 19 T CA -0.355 61.638 62.100 -0.178 0.000 0.966 19 T CB 1.375 70.166 68.868 -0.127 0.000 0.962 19 T HN 0.266 nan 8.240 nan 0.000 0.438 20 I N 1.864 122.315 120.570 -0.198 0.000 2.525 20 I HA 0.571 4.741 4.170 -0.000 0.000 0.301 20 I C 0.378 176.504 176.117 0.014 0.000 0.992 20 I CA -0.751 60.491 61.300 -0.096 0.000 1.162 20 I CB 1.946 39.882 38.000 -0.108 0.000 1.332 20 I HN 0.500 nan 8.210 nan 0.000 0.458 21 S N 3.828 119.606 115.700 0.130 0.000 2.532 21 S HA 0.534 5.004 4.470 -0.000 0.000 0.301 21 S C -1.230 173.543 174.600 0.287 0.000 1.083 21 S CA -0.437 57.884 58.200 0.202 0.000 1.025 21 S CB 1.526 64.787 63.200 0.102 0.000 1.056 21 S HN 0.732 nan 8.310 nan 0.000 0.494 22 c N 3.748 122.519 118.600 0.285 0.000 2.381 22 c HA 0.757 5.327 4.570 -0.000 0.000 0.328 22 c C -0.429 173.721 174.090 0.100 0.000 1.190 22 c CA -0.215 56.210 56.329 0.160 0.000 1.369 22 c CB 0.046 42.597 42.510 0.069 0.000 2.029 22 c HN 0.909 nan 8.230 nan 0.000 0.448 23 T N 4.722 119.314 114.554 0.063 0.000 2.779 23 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 23 T C 0.409 175.127 174.700 0.030 0.000 0.987 23 T CA -0.172 61.957 62.100 0.048 0.000 0.966 23 T CB 1.568 70.462 68.868 0.043 0.000 0.933 23 T HN 1.025 nan 8.240 nan 0.000 0.442 24 G N 1.414 110.232 108.800 0.030 0.000 3.135 24 G HA2 0.779 4.739 3.960 -0.000 0.000 0.278 24 G HA3 0.779 4.739 3.960 -0.000 0.000 0.278 24 G C -0.368 174.549 174.900 0.029 0.000 1.302 24 G CA -0.552 44.562 45.100 0.023 0.000 0.880 24 G HN 0.815 nan 8.290 nan 0.000 0.574 25 T N -3.024 111.550 114.554 0.032 0.000 2.919 25 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 25 T C 1.690 176.418 174.700 0.047 0.000 1.020 25 T CA 0.789 62.909 62.100 0.034 0.000 0.994 25 T CB 1.342 70.228 68.868 0.030 0.000 1.180 25 T HN 1.160 nan 8.240 nan 0.000 0.566 26 S N 0.069 115.791 115.700 0.038 0.000 2.453 26 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 26 S C 1.834 176.466 174.600 0.052 0.000 1.005 26 S CA 0.862 59.083 58.200 0.035 0.000 0.949 26 S CB -0.999 62.209 63.200 0.013 0.000 0.774 26 S HN 0.667 nan 8.310 nan 0.000 0.510 27 S N 2.028 117.768 115.700 0.066 0.000 2.515 27 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 27 S C 0.920 175.653 174.600 0.223 0.000 0.987 27 S CA 1.053 59.315 58.200 0.103 0.000 0.936 27 S CB -0.304 62.936 63.200 0.067 0.000 0.766 27 S HN 0.986 nan 8.310 nan 0.000 0.528 28 D N -0.621 119.898 120.400 0.198 0.000 2.900 28 D HA 0.071 4.711 4.640 -0.000 0.000 0.175 28 D C 1.410 177.842 176.300 0.220 0.000 1.476 28 D CA -0.213 53.916 54.000 0.214 0.000 1.488 28 D CB -0.353 40.469 40.800 0.037 0.000 1.426 28 D HN 0.061 nan 8.370 nan 0.000 0.295 29 V N 0.794 120.775 119.914 0.111 0.000 2.453 29 V HA 0.146 4.266 4.120 -0.000 0.000 0.247 29 V C 2.198 178.359 176.094 0.111 0.000 1.048 29 V CA 1.979 64.333 62.300 0.090 0.000 1.049 29 V CB -0.445 31.406 31.823 0.048 0.000 0.672 29 V HN 0.528 nan 8.190 nan 0.000 0.457 30 G N -0.872 107.986 108.800 0.098 0.000 3.088 30 G HA2 0.238 4.198 3.960 -0.000 0.000 0.217 30 G HA3 0.238 4.198 3.960 -0.000 0.000 0.217 30 G C 1.247 176.175 174.900 0.047 0.000 1.159 30 G CA 0.626 45.765 45.100 0.066 0.000 0.760 30 G HN 0.551 nan 8.290 nan 0.000 0.550 31 G N -0.658 108.199 108.800 0.095 0.000 2.719 31 G HA2 0.396 4.356 3.960 -0.000 0.000 0.211 31 G HA3 0.396 4.356 3.960 -0.000 0.000 0.211 31 G C 0.191 174.917 174.900 -0.290 0.000 1.140 31 G CA 0.011 45.052 45.100 -0.099 0.000 0.790 31 G HN 0.398 nan 8.290 nan 0.000 0.529 32 Y N -1.243 119.082 120.300 0.042 0.000 2.715 32 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 32 Y C -0.703 175.209 175.900 0.021 0.000 1.197 32 Y CA -1.346 56.774 58.100 0.033 0.000 1.079 32 Y CB 1.424 39.917 38.460 0.055 0.000 1.298 32 Y HN -0.221 nan 8.280 nan 0.000 0.477 33 D N 1.260 121.775 120.400 0.192 0.000 2.892 33 D HA 0.289 4.929 4.640 -0.000 0.000 0.291 33 D C -0.698 175.654 176.300 0.086 0.000 1.341 33 D CA 0.320 54.383 54.000 0.105 0.000 0.844 33 D CB 0.147 40.985 40.800 0.064 0.000 1.093 33 D HN 0.341 nan 8.370 nan 0.000 0.480 34 L N 0.745 122.024 121.223 0.093 0.000 2.935 34 L HA 0.326 4.666 4.340 -0.000 0.000 0.243 34 L C -0.439 176.429 176.870 -0.004 0.000 1.313 34 L CA -0.411 54.445 54.840 0.026 0.000 0.969 34 L CB 0.952 42.978 42.059 -0.056 0.000 1.320 34 L HN -0.255 nan 8.230 nan 0.000 0.511 35 V N -0.304 119.613 119.914 0.006 0.000 2.370 35 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 35 V C 0.344 176.384 176.094 -0.089 0.000 1.029 35 V CA -0.133 62.125 62.300 -0.070 0.000 0.870 35 V CB 1.655 33.468 31.823 -0.016 0.000 0.984 35 V HN 0.415 nan 8.190 nan 0.000 0.451 36 S N 3.228 118.782 115.700 -0.244 0.000 2.621 36 S HA 0.740 5.210 4.470 -0.000 0.000 0.302 36 S C -1.322 172.940 174.600 -0.564 0.000 1.093 36 S CA -0.541 57.483 58.200 -0.293 0.000 1.017 36 S CB 1.537 64.521 63.200 -0.360 0.000 1.077 36 S HN 0.649 nan 8.310 nan 0.000 0.517 37 W N 0.947 122.025 121.300 -0.371 0.000 2.915 37 W HA 0.625 5.285 4.660 -0.000 0.000 0.337 37 W C -1.647 174.676 176.519 -0.326 0.000 1.102 37 W CA -0.528 56.724 57.345 -0.155 0.000 1.224 37 W CB 1.112 30.606 29.460 0.057 0.000 1.416 37 W HN 0.540 nan 8.180 nan 0.000 0.503 38 Y N 0.788 121.362 120.300 0.456 0.000 2.457 38 Y HA 0.365 4.915 4.550 -0.000 0.000 0.343 38 Y C -0.130 175.894 175.900 0.207 0.000 0.994 38 Y CA -1.610 56.656 58.100 0.276 0.000 1.031 38 Y CB 1.696 40.273 38.460 0.195 0.000 1.246 38 Y HN 0.345 nan 8.280 nan 0.000 0.449 39 Q N 3.378 123.263 119.800 0.141 0.000 2.235 39 Q HA 0.339 4.679 4.340 -0.000 0.000 0.250 39 Q C -1.479 174.446 176.000 -0.126 0.000 0.909 39 Q CA -0.530 55.096 55.803 -0.294 0.000 0.910 39 Q CB 1.151 29.699 28.738 -0.316 0.000 1.223 39 Q HN 0.963 nan 8.270 nan 0.000 0.432 40 H N 3.694 122.538 119.070 -0.376 0.000 3.096 40 H HA 0.209 4.765 4.556 0.000 0.000 0.335 40 H C -1.286 173.904 175.328 -0.230 0.000 0.990 40 H CA -0.781 55.148 56.048 -0.198 0.000 1.393 40 H CB 0.841 30.598 29.762 -0.009 0.000 1.742 40 H HN 0.741 nan 8.280 nan 0.000 0.501 41 H N 5.989 124.971 119.070 -0.146 0.000 2.761 41 H HA 0.158 4.714 4.556 0.000 0.000 0.284 41 H C -2.309 172.766 175.328 -0.422 0.000 1.105 41 H CA -1.922 53.993 56.048 -0.221 0.000 1.352 41 H CB 0.894 30.627 29.762 -0.049 0.000 1.423 41 H HN 0.498 nan 8.280 nan 0.000 0.464 42 P HA -0.138 nan 4.420 nan 0.000 0.262 42 P C 1.057 178.330 177.300 -0.045 0.000 1.151 42 P CA 1.673 64.587 63.100 -0.310 0.000 0.757 42 P CB 0.407 32.034 31.700 -0.123 0.000 0.754 43 G N 1.620 110.462 108.800 0.069 0.000 2.176 43 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.253 43 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.253 43 G C 0.472 175.445 174.900 0.122 0.000 0.979 43 G CA -0.218 44.934 45.100 0.088 0.000 0.641 43 G HN 0.921 nan 8.290 nan 0.000 0.530 44 G N -0.948 107.984 108.800 0.220 0.000 2.788 44 G HA2 0.845 4.805 3.960 -0.000 0.000 0.293 44 G HA3 0.845 4.805 3.960 -0.000 0.000 0.293 44 G C -0.049 174.976 174.900 0.208 0.000 1.305 44 G CA 0.092 45.311 45.100 0.199 0.000 1.005 44 G HN 1.489 nan 8.290 nan 0.000 0.496 45 A N 1.352 124.233 122.820 0.101 0.000 2.362 45 A HA 0.669 4.989 4.320 -0.000 0.000 0.276 45 A C -1.606 175.969 177.584 -0.015 0.000 1.153 45 A CA -1.065 50.969 52.037 -0.005 0.000 0.813 45 A CB -0.064 18.935 19.000 -0.002 0.000 1.081 45 A HN 0.515 nan 8.150 nan 0.000 0.507 46 P HA 0.151 nan 4.420 nan 0.000 0.269 46 P C -0.765 176.535 177.300 0.000 0.000 1.209 46 P CA -0.046 62.954 63.100 -0.165 0.000 0.776 46 P CB 0.690 32.160 31.700 -0.384 0.000 0.876 47 K N 2.205 122.650 120.400 0.075 0.000 2.345 47 K HA 0.349 4.669 4.320 -0.000 0.000 0.255 47 K C -0.918 175.772 176.600 0.150 0.000 0.934 47 K CA -1.035 55.303 56.287 0.084 0.000 0.801 47 K CB 1.021 33.543 32.500 0.036 0.000 1.137 47 K HN 0.239 nan 8.250 nan 0.000 0.424 48 L N 7.434 128.736 121.223 0.131 0.000 2.325 48 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 48 L C 0.417 177.308 176.870 0.036 0.000 1.089 48 L CA 0.298 55.189 54.840 0.086 0.000 0.836 48 L CB 0.247 42.339 42.059 0.055 0.000 1.184 48 L HN 0.806 nan 8.230 nan 0.000 0.444 49 I N 2.665 123.250 120.570 0.025 0.000 3.526 49 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 49 I C 0.090 176.260 176.117 0.089 0.000 1.229 49 I CA 0.156 61.458 61.300 0.004 0.000 1.408 49 I CB 0.339 38.265 38.000 -0.124 0.000 1.127 49 I HN 0.248 nan 8.210 nan 0.000 0.439 50 I N 1.426 122.084 120.570 0.146 0.000 2.686 50 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 50 I C -1.268 174.981 176.117 0.220 0.000 1.114 50 I CA -0.710 60.705 61.300 0.192 0.000 1.038 50 I CB 2.133 40.306 38.000 0.289 0.000 1.238 50 I HN 0.213 nan 8.210 nan 0.000 0.420 51 Y N 1.506 121.830 120.300 0.040 0.000 2.597 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 51 Y C -0.015 175.896 175.900 0.017 0.000 1.097 51 Y CA -1.242 56.856 58.100 -0.004 0.000 1.037 51 Y CB 1.245 39.685 38.460 -0.033 0.000 1.305 51 Y HN 0.712 nan 8.280 nan 0.000 0.463 52 E N 1.891 122.194 120.200 0.172 0.000 2.476 52 E HA -0.230 4.120 4.350 -0.000 0.000 0.251 52 E C 0.273 176.885 176.600 0.019 0.000 1.130 52 E CA 0.967 57.412 56.400 0.074 0.000 0.736 52 E CB -1.221 28.512 29.700 0.055 0.000 1.298 52 E HN 0.948 nan 8.360 nan 0.000 0.400 53 V N -3.594 116.358 119.914 0.063 0.000 0.441 53 V HA -0.463 3.657 4.120 -0.000 0.000 0.092 53 V C 1.501 177.646 176.094 0.084 0.000 2.557 53 V CA 2.895 65.252 62.300 0.095 0.000 3.721 53 V CB -1.688 30.176 31.823 0.068 0.000 0.992 53 V HN 0.704 nan 8.190 nan 0.000 1.042 54 T N -4.420 110.127 114.554 -0.011 0.000 3.080 54 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 54 T C 0.255 174.874 174.700 -0.135 0.000 0.926 54 T CA 0.537 62.612 62.100 -0.042 0.000 0.883 54 T CB 0.069 68.915 68.868 -0.036 0.000 1.194 54 T HN 0.417 nan 8.240 nan 0.000 0.541 55 N N 2.566 121.085 118.700 -0.302 0.000 2.492 55 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 55 N C -0.396 174.852 175.510 -0.436 0.000 1.215 55 N CA 0.084 52.804 53.050 -0.550 0.000 0.923 55 N CB 0.830 38.567 38.487 -1.250 0.000 1.092 55 N HN 0.434 nan 8.380 nan 0.000 0.448 56 R N 3.225 123.586 120.500 -0.231 0.000 2.439 56 R HA 0.437 4.777 4.340 -0.000 0.000 0.310 56 R C -2.498 173.859 176.300 0.095 0.000 0.955 56 R CA -1.539 54.549 56.100 -0.020 0.000 0.853 56 R CB 1.106 31.413 30.300 0.012 0.000 1.171 56 R HN 0.368 nan 8.270 nan 0.000 0.449 57 P HA -0.031 nan 4.420 nan 0.000 0.266 57 P C -0.491 176.871 177.300 0.104 0.000 1.195 57 P CA 0.018 63.235 63.100 0.195 0.000 0.768 57 P CB 0.857 32.645 31.700 0.148 0.000 0.838 58 S N 1.984 117.739 115.700 0.090 0.000 2.549 58 S HA 0.200 4.670 4.470 -0.000 0.000 0.278 58 S C 1.502 176.133 174.600 0.052 0.000 1.344 58 S CA 0.303 58.540 58.200 0.062 0.000 1.025 58 S CB -0.568 62.663 63.200 0.052 0.000 0.851 58 S HN 1.011 nan 8.310 nan 0.000 0.530 59 G N 0.086 108.914 108.800 0.046 0.000 2.228 59 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.270 59 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.270 59 G C 0.146 175.073 174.900 0.045 0.000 0.976 59 G CA 0.277 45.403 45.100 0.043 0.000 0.636 59 G HN 1.219 nan 8.290 nan 0.000 0.542 60 V N 1.254 121.195 119.914 0.045 0.000 2.465 60 V HA 0.595 4.715 4.120 -0.000 0.000 0.279 60 V C 1.231 177.376 176.094 0.085 0.000 1.045 60 V CA 0.259 62.578 62.300 0.031 0.000 0.938 60 V CB 1.626 33.449 31.823 0.000 0.000 0.986 60 V HN 0.549 nan 8.190 nan 0.000 0.467 61 S N 2.569 118.355 115.700 0.143 0.000 2.563 61 S HA -0.056 4.414 4.470 -0.000 0.000 0.294 61 S C 1.012 175.771 174.600 0.266 0.000 1.279 61 S CA 0.054 58.398 58.200 0.241 0.000 1.069 61 S CB 0.091 63.522 63.200 0.384 0.000 0.828 61 S HN 0.975 nan 8.310 nan 0.000 0.497 62 D N 3.539 124.027 120.400 0.147 0.000 2.338 62 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 62 D C 1.259 177.593 176.300 0.056 0.000 1.095 62 D CA 0.319 54.376 54.000 0.095 0.000 0.888 62 D CB 0.029 40.857 40.800 0.047 0.000 0.899 62 D HN 0.513 nan 8.370 nan 0.000 0.525 63 R N -0.565 119.973 120.500 0.064 0.000 2.297 63 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 63 R C -0.299 175.784 176.300 -0.361 0.000 0.943 63 R CA 0.073 56.081 56.100 -0.153 0.000 1.038 63 R CB 0.113 30.275 30.300 -0.230 0.000 0.957 63 R HN 0.221 nan 8.270 nan 0.000 0.484 64 F N 0.435 120.362 119.950 -0.039 0.000 2.388 64 F HA 0.291 4.818 4.527 -0.000 0.000 0.358 64 F C 0.248 175.995 175.800 -0.089 0.000 1.122 64 F CA -0.434 57.525 58.000 -0.069 0.000 1.056 64 F CB 1.782 40.773 39.000 -0.015 0.000 1.155 64 F HN -0.275 nan 8.300 nan 0.000 0.461 65 S N 1.498 117.173 115.700 -0.041 0.000 2.536 65 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 65 S C -0.121 174.396 174.600 -0.138 0.000 1.083 65 S CA -0.866 57.293 58.200 -0.068 0.000 0.995 65 S CB 1.948 65.095 63.200 -0.089 0.000 1.058 65 S HN 0.811 nan 8.310 nan 0.000 0.488 66 G N 0.899 109.645 108.800 -0.089 0.000 2.524 66 G HA2 0.713 4.673 3.960 -0.000 0.000 0.310 66 G HA3 0.713 4.673 3.960 -0.000 0.000 0.310 66 G C -0.889 174.006 174.900 -0.008 0.000 1.279 66 G CA -0.595 44.453 45.100 -0.086 0.000 0.974 66 G HN 0.905 nan 8.290 nan 0.000 0.484 67 S N -0.057 115.663 115.700 0.032 0.000 2.643 67 S HA 0.853 5.323 4.470 -0.000 0.000 0.270 67 S C -1.162 173.493 174.600 0.093 0.000 1.166 67 S CA -0.827 57.400 58.200 0.044 0.000 0.815 67 S CB 2.348 65.551 63.200 0.005 0.000 1.139 67 S HN 1.338 nan 8.310 nan 0.000 0.472 68 K N -0.141 120.302 120.400 0.073 0.000 2.578 68 K HA 0.719 5.039 4.320 -0.000 0.000 0.269 68 K C -1.891 174.741 176.600 0.054 0.000 0.941 68 K CA -0.475 55.863 56.287 0.085 0.000 0.847 68 K CB 1.739 34.301 32.500 0.104 0.000 1.397 68 K HN 0.693 nan 8.250 nan 0.000 0.422 69 S N 1.177 116.908 115.700 0.051 0.000 2.603 69 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 69 S C -0.037 174.584 174.600 0.036 0.000 1.168 69 S CA 0.695 58.916 58.200 0.035 0.000 0.963 69 S CB 1.072 64.287 63.200 0.024 0.000 1.078 69 S HN 1.427 nan 8.310 nan 0.000 0.477 70 G N 4.845 113.663 108.800 0.030 0.000 2.509 70 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.259 70 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.259 70 G C 0.079 175.001 174.900 0.037 0.000 1.169 70 G CA 0.363 45.480 45.100 0.028 0.000 0.953 70 G HN 0.677 nan 8.290 nan 0.000 0.563 71 N N 1.107 119.829 118.700 0.037 0.000 2.230 71 N HA 0.299 5.039 4.740 -0.000 0.000 0.202 71 N C 0.092 175.632 175.510 0.050 0.000 1.119 71 N CA 0.921 53.997 53.050 0.043 0.000 0.851 71 N CB 0.704 39.212 38.487 0.035 0.000 0.990 71 N HN 0.542 nan 8.380 nan 0.000 0.497 72 T N 0.222 114.809 114.554 0.056 0.000 2.823 72 T HA 0.767 5.117 4.350 -0.000 0.000 0.279 72 T C -0.296 174.464 174.700 0.100 0.000 0.998 72 T CA -0.634 61.510 62.100 0.073 0.000 0.994 72 T CB 2.131 71.037 68.868 0.064 0.000 0.960 72 T HN 0.090 nan 8.240 nan 0.000 0.448 73 A N 2.208 125.118 122.820 0.150 0.000 2.387 73 A HA 0.967 5.287 4.320 -0.000 0.000 0.303 73 A C -0.466 177.317 177.584 0.331 0.000 1.145 73 A CA -0.805 51.370 52.037 0.230 0.000 0.801 73 A CB 1.328 20.485 19.000 0.262 0.000 1.342 73 A HN 1.029 nan 8.150 nan 0.000 0.440 74 S N -0.209 115.688 115.700 0.327 0.000 2.548 74 S HA 0.565 5.035 4.470 -0.000 0.000 0.278 74 S C -1.118 173.341 174.600 -0.236 0.000 1.150 74 S CA -0.542 57.749 58.200 0.152 0.000 0.907 74 S CB 0.607 63.830 63.200 0.038 0.000 1.108 74 S HN 1.304 nan 8.310 nan 0.000 0.459 75 L N 1.842 122.564 121.223 -0.836 0.000 2.334 75 L HA 0.829 5.169 4.340 -0.000 0.000 0.275 75 L C -0.974 175.562 176.870 -0.558 0.000 1.036 75 L CA -0.067 54.139 54.840 -1.056 0.000 0.807 75 L CB 1.906 42.833 42.059 -1.887 0.000 1.231 75 L HN 0.911 nan 8.230 nan 0.000 0.438 76 T N 5.336 119.643 114.554 -0.411 0.000 2.881 76 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 76 T C -0.515 173.976 174.700 -0.348 0.000 1.000 76 T CA -0.256 61.653 62.100 -0.318 0.000 0.978 76 T CB 1.234 69.967 68.868 -0.224 0.000 0.997 76 T HN 0.375 nan 8.240 nan 0.000 0.443 77 I N 3.484 123.815 120.570 -0.398 0.000 2.355 77 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 77 I C 0.601 176.487 176.117 -0.386 0.000 0.999 77 I CA -0.698 60.275 61.300 -0.545 0.000 1.163 77 I CB 1.486 39.118 38.000 -0.614 0.000 1.316 77 I HN 0.626 nan 8.210 nan 0.000 0.454 78 S N 3.771 119.261 115.700 -0.350 0.000 2.690 78 S HA 0.700 5.170 4.470 -0.000 0.000 0.291 78 S C 0.763 175.243 174.600 -0.200 0.000 1.138 78 S CA 0.010 58.075 58.200 -0.225 0.000 1.013 78 S CB 1.743 64.844 63.200 -0.166 0.000 1.053 78 S HN 1.121 nan 8.310 nan 0.000 0.539 79 G N 1.140 109.861 108.800 -0.132 0.000 2.371 79 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.299 79 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.299 79 G C -0.076 174.768 174.900 -0.092 0.000 1.014 79 G CA 0.197 45.241 45.100 -0.093 0.000 1.097 79 G HN 0.900 nan 8.290 nan 0.000 0.512 80 L N -0.498 120.666 121.223 -0.097 0.000 2.593 80 L HA 0.096 4.436 4.340 -0.000 0.000 0.287 80 L C 1.074 177.933 176.870 -0.017 0.000 1.243 80 L CA 0.880 55.678 54.840 -0.071 0.000 0.890 80 L CB 0.333 42.354 42.059 -0.063 0.000 1.134 80 L HN 0.500 nan 8.230 nan 0.000 0.502 81 Q N 1.583 121.394 119.800 0.018 0.000 2.394 81 Q HA 0.387 4.727 4.340 -0.000 0.000 0.273 81 Q C 0.577 176.625 176.000 0.081 0.000 1.089 81 Q CA -0.415 55.417 55.803 0.049 0.000 0.812 81 Q CB 2.014 30.789 28.738 0.063 0.000 1.353 81 Q HN 0.742 nan 8.270 nan 0.000 0.438 82 A N 1.915 124.781 122.820 0.077 0.000 1.927 82 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 82 A C 1.600 179.256 177.584 0.120 0.000 1.185 82 A CA 2.416 54.508 52.037 0.092 0.000 0.639 82 A CB -0.610 18.434 19.000 0.073 0.000 0.820 82 A HN 0.885 nan 8.150 nan 0.000 0.451 83 E N 0.148 120.417 120.200 0.115 0.000 2.510 83 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 83 E C 0.614 177.370 176.600 0.260 0.000 1.072 83 E CA 1.183 57.664 56.400 0.136 0.000 0.883 83 E CB -0.292 29.471 29.700 0.105 0.000 0.818 83 E HN 0.549 nan 8.360 nan 0.000 0.548 84 D N 1.151 121.713 120.400 0.269 0.000 2.348 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 84 D C -0.153 176.399 176.300 0.421 0.000 0.998 84 D CA 0.233 54.459 54.000 0.377 0.000 0.873 84 D CB 0.049 41.007 40.800 0.263 0.000 0.925 84 D HN 0.386 nan 8.370 nan 0.000 0.524 85 E N 0.902 121.298 120.200 0.327 0.000 2.415 85 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 85 E C -0.084 176.727 176.600 0.351 0.000 1.016 85 E CA 0.118 56.697 56.400 0.299 0.000 0.924 85 E CB 0.854 30.682 29.700 0.213 0.000 0.961 85 E HN 0.094 nan 8.360 nan 0.000 0.459 86 A N 3.809 126.785 122.820 0.260 0.000 2.456 86 A HA 0.299 4.619 4.320 -0.000 0.000 0.294 86 A C -1.684 175.862 177.584 -0.063 0.000 1.057 86 A CA -0.985 51.037 52.037 -0.025 0.000 0.623 86 A CB 1.090 19.746 19.000 -0.572 0.000 1.338 86 A HN 0.467 nan 8.150 nan 0.000 0.464 87 D N 0.352 120.634 120.400 -0.196 0.000 2.177 87 D HA 0.586 5.226 4.640 -0.000 0.000 0.247 87 D C -1.374 174.771 176.300 -0.259 0.000 1.063 87 D CA 0.823 54.763 54.000 -0.100 0.000 0.867 87 D CB 0.722 41.561 40.800 0.066 0.000 1.168 87 D HN 0.350 nan 8.370 nan 0.000 0.445 88 Y N 1.264 121.520 120.300 -0.074 0.000 2.352 88 Y HA 0.397 4.946 4.550 -0.000 0.000 0.339 88 Y C -0.435 175.453 175.900 -0.020 0.000 0.992 88 Y CA -0.798 57.382 58.100 0.133 0.000 1.100 88 Y CB 1.146 39.728 38.460 0.202 0.000 1.192 88 Y HN 0.272 nan 8.280 nan 0.000 0.458 89 Y N 1.536 122.136 120.300 0.499 0.000 2.524 89 Y HA 0.630 5.180 4.550 -0.000 0.000 0.344 89 Y C -0.153 175.977 175.900 0.383 0.000 1.012 89 Y CA -1.281 57.060 58.100 0.402 0.000 1.068 89 Y CB 1.734 40.366 38.460 0.287 0.000 1.249 89 Y HN 0.702 nan 8.280 nan 0.000 0.468 90 c N 0.331 118.989 118.600 0.097 0.000 2.563 90 c HA 0.959 5.529 4.570 -0.000 0.000 0.314 90 c C -0.411 173.528 174.090 -0.252 0.000 1.199 90 c CA -0.795 55.145 56.329 -0.649 0.000 1.564 90 c CB 0.532 42.094 42.510 -1.578 0.000 2.173 90 c HN 0.906 nan 8.230 nan 0.000 0.485 91 S N 1.827 117.328 115.700 -0.333 0.000 2.595 91 S HA 0.875 5.345 4.470 -0.000 0.000 0.281 91 S C -0.816 173.571 174.600 -0.354 0.000 1.117 91 S CA -0.268 57.679 58.200 -0.422 0.000 0.873 91 S CB 1.703 64.406 63.200 -0.828 0.000 1.108 91 S HN 1.754 nan 8.310 nan 0.000 0.477 92 S N 0.109 115.619 115.700 -0.317 0.000 2.627 92 S HA 0.649 5.119 4.470 -0.000 0.000 0.283 92 S C -1.708 172.774 174.600 -0.196 0.000 1.127 92 S CA -0.613 57.470 58.200 -0.194 0.000 0.863 92 S CB 1.094 64.221 63.200 -0.123 0.000 1.121 92 S HN 0.746 nan 8.310 nan 0.000 0.479 93 Y N 1.802 121.893 120.300 -0.349 0.000 2.304 93 Y HA 0.623 5.173 4.550 -0.000 0.000 0.327 93 Y C 0.309 175.889 175.900 -0.534 0.000 1.209 93 Y CA 0.390 58.190 58.100 -0.499 0.000 1.299 93 Y CB 0.973 38.986 38.460 -0.745 0.000 1.249 93 Y HN 0.884 nan 8.280 nan 0.000 0.519 94 A N 2.008 124.371 122.820 -0.761 0.000 2.344 94 A HA 0.604 4.924 4.320 -0.000 0.000 0.307 94 A C 0.169 177.561 177.584 -0.320 0.000 1.151 94 A CA -0.211 51.585 52.037 -0.402 0.000 0.842 94 A CB 1.104 19.932 19.000 -0.286 0.000 1.350 94 A HN 0.738 nan 8.150 nan 0.000 0.459 95 S N -0.768 114.928 115.700 -0.007 0.000 2.506 95 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 95 S C 1.291 175.891 174.600 0.001 0.000 1.031 95 S CA 0.420 58.679 58.200 0.099 0.000 0.911 95 S CB 0.199 63.504 63.200 0.173 0.000 0.812 95 S HN 1.066 nan 8.310 nan 0.000 0.497 96 G N 1.738 110.514 108.800 -0.040 0.000 2.873 96 G HA2 0.299 4.259 3.960 -0.000 0.000 0.170 96 G HA3 0.299 4.259 3.960 -0.000 0.000 0.170 96 G C 1.005 175.868 174.900 -0.061 0.000 1.608 96 G CA 0.266 45.343 45.100 -0.039 0.000 1.084 96 G HN 0.330 nan 8.290 nan 0.000 0.563 97 S N -0.692 114.977 115.700 -0.050 0.000 2.523 97 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 97 S C 1.530 176.085 174.600 -0.075 0.000 1.062 97 S CA 1.493 59.664 58.200 -0.049 0.000 1.207 97 S CB -0.886 62.292 63.200 -0.036 0.000 1.151 97 S HN 0.632 nan 8.310 nan 0.000 0.408 98 T N 3.007 117.511 114.554 -0.082 0.000 2.919 98 T HA 0.224 4.574 4.350 -0.000 0.000 0.302 98 T C -1.873 172.707 174.700 -0.201 0.000 1.031 98 T CA -1.636 60.401 62.100 -0.104 0.000 1.127 98 T CB 0.845 69.673 68.868 -0.068 0.000 0.952 98 T HN 0.040 nan 8.240 nan 0.000 0.540 99 P HA 0.089 nan 4.420 nan 0.000 0.217 99 P C 0.061 176.987 177.300 -0.622 0.000 1.154 99 P CA 0.567 63.334 63.100 -0.556 0.000 0.841 99 P CB 0.285 31.755 31.700 -0.384 0.000 0.788 100 R N 0.032 120.343 120.500 -0.316 0.000 2.437 100 R HA 0.520 4.860 4.340 -0.000 0.000 0.310 100 R C -0.937 175.208 176.300 -0.258 0.000 0.955 100 R CA -0.534 55.395 56.100 -0.285 0.000 0.851 100 R CB 0.113 30.299 30.300 -0.190 0.000 1.161 100 R HN -0.043 nan 8.270 nan 0.000 0.446 101 I N 4.759 125.131 120.570 -0.330 0.000 2.493 101 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 101 I C -0.559 175.337 176.117 -0.369 0.000 0.998 101 I CA -0.783 60.389 61.300 -0.214 0.000 1.137 101 I CB 1.394 39.315 38.000 -0.132 0.000 1.310 101 I HN 0.467 nan 8.210 nan 0.000 0.445 102 F N 1.711 121.638 119.950 -0.039 0.000 2.557 102 F HA 0.690 5.217 4.527 0.000 0.000 0.336 102 F C 0.863 176.672 175.800 0.015 0.000 1.058 102 F CA -0.470 57.521 58.000 -0.015 0.000 0.988 102 F CB 1.615 40.590 39.000 -0.042 0.000 1.275 102 F HN 0.340 nan 8.300 nan 0.000 0.488 103 G N -0.563 108.411 108.800 0.290 0.000 2.434 103 G HA2 0.433 4.393 3.960 -0.000 0.000 0.330 103 G HA3 0.433 4.393 3.960 -0.000 0.000 0.330 103 G C 0.747 175.796 174.900 0.248 0.000 1.155 103 G CA -0.389 44.824 45.100 0.188 0.000 0.917 103 G HN 0.906 nan 8.290 nan 0.000 0.493 104 G N -0.908 107.984 108.800 0.152 0.000 2.498 104 G HA2 0.419 4.379 3.960 -0.000 0.000 0.219 104 G HA3 0.419 4.379 3.960 -0.000 0.000 0.219 104 G C 1.077 176.045 174.900 0.113 0.000 1.119 104 G CA 1.078 46.263 45.100 0.142 0.000 0.766 104 G HN 2.030 nan 8.290 nan 0.000 0.552 105 G N -2.426 106.358 108.800 -0.027 0.000 2.663 105 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 105 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 105 G C -0.638 174.129 174.900 -0.222 0.000 1.288 105 G CA -0.357 44.447 45.100 -0.493 0.000 0.836 105 G HN 0.818 nan 8.290 nan 0.000 0.584 106 T N 1.304 115.721 114.554 -0.227 0.000 3.109 106 T HA 0.496 4.846 4.350 -0.000 0.000 0.311 106 T C -0.121 174.590 174.700 0.018 0.000 1.011 106 T CA -0.854 61.223 62.100 -0.038 0.000 1.026 106 T CB 1.505 70.405 68.868 0.054 0.000 1.047 106 T HN 0.650 nan 8.240 nan 0.000 0.448 107 R N 2.558 123.065 120.500 0.011 0.000 2.242 107 R HA 0.230 4.570 4.340 -0.000 0.000 0.334 107 R C -0.460 175.884 176.300 0.073 0.000 1.071 107 R CA -0.784 55.346 56.100 0.049 0.000 0.922 107 R CB 0.536 30.843 30.300 0.012 0.000 1.023 107 R HN 0.422 nan 8.270 nan 0.000 0.458 108 L N 3.793 125.119 121.223 0.172 0.000 2.342 108 L HA 0.140 4.480 4.340 -0.000 0.000 0.285 108 L C 0.026 176.952 176.870 0.092 0.000 1.095 108 L CA 0.373 55.279 54.840 0.109 0.000 0.843 108 L CB 1.065 43.203 42.059 0.132 0.000 1.201 108 L HN 0.437 nan 8.230 nan 0.000 0.445 109 T N 4.985 119.552 114.554 0.022 0.000 2.753 109 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 109 T C -0.350 174.364 174.700 0.023 0.000 0.981 109 T CA -0.589 61.524 62.100 0.021 0.000 0.956 109 T CB 0.337 69.168 68.868 -0.062 0.000 0.936 109 T HN 0.365 nan 8.240 nan 0.000 0.463 110 V N 7.424 127.384 119.914 0.076 0.000 2.488 110 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 110 V C 0.863 177.032 176.094 0.125 0.000 1.046 110 V CA -0.708 61.637 62.300 0.075 0.000 0.986 110 V CB 0.613 32.487 31.823 0.084 0.000 0.989 110 V HN 0.829 nan 8.190 nan 0.000 0.475 111 L N 4.415 125.706 121.223 0.114 0.000 2.499 111 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 111 L C 1.372 178.365 176.870 0.205 0.000 1.195 111 L CA 0.648 55.615 54.840 0.212 0.000 0.882 111 L CB 0.307 42.459 42.059 0.156 0.000 1.133 111 L HN 0.865 nan 8.230 nan 0.000 0.483 112 G N 2.748 111.706 108.800 0.264 0.000 3.146 112 G HA2 0.222 4.182 3.960 -0.000 0.000 0.238 112 G HA3 0.222 4.182 3.960 -0.000 0.000 0.238 112 G C 0.023 174.939 174.900 0.026 0.000 1.022 112 G CA 0.016 45.184 45.100 0.114 0.000 0.880 112 G HN 0.666 nan 8.290 nan 0.000 0.533 113 Q N -0.487 119.323 119.800 0.018 0.000 2.534 113 Q HA 0.530 4.870 4.340 -0.000 0.000 0.290 113 Q C -3.236 172.808 176.000 0.074 0.000 0.991 113 Q CA -2.036 53.731 55.803 -0.060 0.000 0.783 113 Q CB 1.086 29.661 28.738 -0.270 0.000 1.470 113 Q HN -0.146 nan 8.270 nan 0.000 0.406 114 P HA -0.008 nan 4.420 nan 0.000 0.266 114 P C -0.887 176.562 177.300 0.248 0.000 1.193 114 P CA 0.009 63.185 63.100 0.127 0.000 0.770 114 P CB 0.474 32.218 31.700 0.073 0.000 0.836 115 K N 1.103 121.657 120.400 0.257 0.000 2.380 115 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 115 K C -0.160 176.607 176.600 0.279 0.000 0.990 115 K CA -0.033 56.447 56.287 0.323 0.000 0.946 115 K CB 0.352 32.978 32.500 0.210 0.000 0.937 115 K HN 0.466 nan 8.250 nan 0.000 0.491 116 A N 1.649 124.661 122.820 0.321 0.000 2.375 116 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 116 A C -0.608 177.006 177.584 0.051 0.000 1.160 116 A CA -0.725 51.427 52.037 0.192 0.000 0.747 116 A CB 1.130 20.257 19.000 0.210 0.000 1.170 116 A HN 0.711 nan 8.150 nan 0.000 0.458 117 A N 4.071 126.911 122.820 0.034 0.000 2.445 117 A HA 0.659 4.979 4.320 -0.000 0.000 0.242 117 A C -2.400 175.146 177.584 -0.064 0.000 1.075 117 A CA -0.935 51.071 52.037 -0.051 0.000 0.777 117 A CB -0.408 18.610 19.000 0.029 0.000 1.013 117 A HN 0.545 nan 8.150 nan 0.000 0.493 118 P HA 0.306 nan 4.420 nan 0.000 0.274 118 P C -0.648 176.677 177.300 0.042 0.000 1.246 118 P CA -0.267 62.853 63.100 0.033 0.000 0.795 118 P CB 0.820 32.496 31.700 -0.040 0.000 1.006 119 S N 0.084 115.834 115.700 0.083 0.000 2.456 119 S HA 0.435 4.905 4.470 -0.000 0.000 0.316 119 S C -0.494 174.140 174.600 0.057 0.000 1.089 119 S CA -0.597 57.636 58.200 0.054 0.000 1.101 119 S CB 0.633 63.867 63.200 0.057 0.000 0.995 119 S HN 0.101 nan 8.310 nan 0.000 0.468 120 V N 3.612 123.539 119.914 0.022 0.000 2.384 120 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 120 V C -0.101 175.988 176.094 -0.008 0.000 1.020 120 V CA -0.413 61.893 62.300 0.010 0.000 0.850 120 V CB 1.662 33.467 31.823 -0.030 0.000 0.987 120 V HN 0.893 nan 8.190 nan 0.000 0.436 121 T N 6.330 120.890 114.554 0.011 0.000 2.847 121 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 121 T C -0.664 173.996 174.700 -0.067 0.000 0.998 121 T CA -0.302 61.758 62.100 -0.066 0.000 0.967 121 T CB 1.343 70.180 68.868 -0.052 0.000 0.954 121 T HN 0.352 nan 8.240 nan 0.000 0.441 122 L N 3.538 124.669 121.223 -0.154 0.000 2.360 122 L HA 0.757 5.097 4.340 -0.000 0.000 0.271 122 L C -1.458 175.279 176.870 -0.222 0.000 1.057 122 L CA -0.580 54.233 54.840 -0.044 0.000 0.803 122 L CB 0.567 42.624 42.059 -0.003 0.000 1.207 122 L HN 0.554 nan 8.230 nan 0.000 0.445 123 F N 3.832 123.839 119.950 0.095 0.000 2.539 123 F HA 0.537 5.064 4.527 -0.000 0.000 0.318 123 F C -2.106 173.691 175.800 -0.005 0.000 1.135 123 F CA -1.681 56.348 58.000 0.048 0.000 0.915 123 F CB 1.539 40.556 39.000 0.028 0.000 1.176 123 F HN 0.403 nan 8.300 nan 0.000 0.440 124 P HA 0.267 nan 4.420 nan 0.000 0.276 124 P C -2.643 174.565 177.300 -0.154 0.000 1.244 124 P CA -1.451 61.627 63.100 -0.037 0.000 0.801 124 P CB 0.217 32.000 31.700 0.139 0.000 1.006 125 P HA 0.039 nan 4.420 nan 0.000 0.268 125 P C -0.171 177.034 177.300 -0.159 0.000 1.204 125 P CA 0.115 62.989 63.100 -0.377 0.000 0.768 125 P CB 0.127 31.434 31.700 -0.656 0.000 0.842 126 S N 1.350 116.990 115.700 -0.100 0.000 2.549 126 S HA 0.062 4.532 4.470 -0.000 0.000 0.279 126 S C 1.459 176.045 174.600 -0.023 0.000 1.321 126 S CA 0.152 58.331 58.200 -0.036 0.000 1.054 126 S CB 0.354 63.528 63.200 -0.043 0.000 0.899 126 S HN 0.469 nan 8.310 nan 0.000 0.497 127 S N 2.694 118.404 115.700 0.017 0.000 2.387 127 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 127 S C 1.348 175.954 174.600 0.011 0.000 1.035 127 S CA 1.447 59.666 58.200 0.032 0.000 1.014 127 S CB -0.842 62.386 63.200 0.046 0.000 0.836 127 S HN 0.820 nan 8.310 nan 0.000 0.466 128 E N 1.652 121.851 120.200 -0.002 0.000 2.049 128 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 128 E C 2.081 178.667 176.600 -0.022 0.000 1.007 128 E CA 1.679 58.072 56.400 -0.012 0.000 0.809 128 E CB -0.454 29.234 29.700 -0.021 0.000 0.749 128 E HN 0.805 nan 8.360 nan 0.000 0.450 129 E N 0.123 120.299 120.200 -0.040 0.000 2.150 129 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 129 E C 1.902 178.477 176.600 -0.042 0.000 0.985 129 E CA 0.482 56.848 56.400 -0.056 0.000 0.814 129 E CB -0.032 29.613 29.700 -0.092 0.000 0.752 129 E HN 0.244 nan 8.360 nan 0.000 0.466 130 L N 0.469 121.678 121.223 -0.023 0.000 2.201 130 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 130 L C 2.411 179.293 176.870 0.020 0.000 1.105 130 L CA 0.959 55.804 54.840 0.009 0.000 0.775 130 L CB -0.135 41.955 42.059 0.051 0.000 0.913 130 L HN 0.176 nan 8.230 nan 0.000 0.440 131 Q N -0.549 119.258 119.800 0.011 0.000 2.245 131 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 131 Q C 2.136 178.138 176.000 0.003 0.000 0.955 131 Q CA 0.949 56.760 55.803 0.012 0.000 0.870 131 Q CB -0.022 28.722 28.738 0.010 0.000 0.945 131 Q HN 0.490 nan 8.270 nan 0.000 0.461 132 A N 1.580 124.395 122.820 -0.008 0.000 2.239 132 A HA -0.082 4.238 4.320 -0.000 0.000 0.209 132 A C 0.602 178.180 177.584 -0.010 0.000 1.171 132 A CA 0.655 52.683 52.037 -0.014 0.000 0.768 132 A CB -0.446 18.537 19.000 -0.027 0.000 0.790 132 A HN 0.553 nan 8.150 nan 0.000 0.478 133 N N -1.704 116.996 118.700 -0.000 0.000 2.783 133 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 133 N C -0.597 174.912 175.510 -0.002 0.000 1.089 133 N CA 1.424 54.478 53.050 0.008 0.000 0.690 133 N CB -1.301 37.191 38.487 0.009 0.000 0.991 133 N HN 0.533 nan 8.380 nan 0.000 0.552 134 K N -0.339 120.051 120.400 -0.016 0.000 2.562 134 K HA 0.872 5.192 4.320 -0.000 0.000 0.267 134 K C -1.819 174.736 176.600 -0.075 0.000 0.938 134 K CA 0.020 56.284 56.287 -0.039 0.000 0.840 134 K CB 1.476 33.947 32.500 -0.048 0.000 1.390 134 K HN 0.337 nan 8.250 nan 0.000 0.428 135 A N 1.351 124.107 122.820 -0.108 0.000 2.449 135 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 135 A C -1.183 176.257 177.584 -0.240 0.000 1.048 135 A CA -0.253 51.658 52.037 -0.209 0.000 0.708 135 A CB 1.445 20.285 19.000 -0.268 0.000 1.274 135 A HN 0.922 nan 8.150 nan 0.000 0.410 136 T N -0.233 114.149 114.554 -0.287 0.000 2.982 136 T HA 0.646 4.996 4.350 -0.000 0.000 0.321 136 T C -1.107 173.429 174.700 -0.273 0.000 1.229 136 T CA -0.565 61.382 62.100 -0.254 0.000 1.044 136 T CB 0.666 69.427 68.868 -0.178 0.000 1.184 136 T HN 0.458 nan 8.240 nan 0.000 0.477 137 L N 1.962 123.025 121.223 -0.265 0.000 2.334 137 L HA 0.888 5.228 4.340 -0.000 0.000 0.270 137 L C -0.351 176.561 176.870 0.070 0.000 1.018 137 L CA -0.905 53.863 54.840 -0.120 0.000 0.811 137 L CB 1.991 44.001 42.059 -0.082 0.000 1.271 137 L HN 0.691 nan 8.230 nan 0.000 0.443 138 V N 0.211 120.288 119.914 0.272 0.000 2.709 138 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 138 V C -1.146 175.259 176.094 0.518 0.000 1.062 138 V CA -0.670 61.843 62.300 0.354 0.000 0.901 138 V CB 2.099 34.009 31.823 0.144 0.000 1.003 138 V HN 0.859 nan 8.190 nan 0.000 0.425 139 c N 6.552 125.454 118.600 0.503 0.000 2.369 139 c HA 0.710 5.280 4.570 -0.000 0.000 0.322 139 c C -0.572 173.682 174.090 0.273 0.000 1.258 139 c CA -0.531 55.997 56.329 0.332 0.000 1.487 139 c CB 0.052 42.663 42.510 0.169 0.000 2.165 139 c HN 0.856 nan 8.230 nan 0.000 0.483 140 L N 6.974 128.339 121.223 0.236 0.000 2.280 140 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 140 L C -0.764 176.204 176.870 0.163 0.000 1.023 140 L CA -0.404 54.563 54.840 0.212 0.000 0.819 140 L CB 1.208 43.418 42.059 0.252 0.000 1.212 140 L HN 0.554 nan 8.230 nan 0.000 0.420 141 I N 3.258 123.941 120.570 0.188 0.000 2.339 141 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 141 I C 0.266 176.577 176.117 0.323 0.000 0.994 141 I CA 0.239 61.672 61.300 0.221 0.000 1.191 141 I CB 1.668 39.791 38.000 0.204 0.000 1.343 141 I HN 0.576 nan 8.210 nan 0.000 0.458 142 S N 2.950 118.821 115.700 0.285 0.000 2.596 142 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 142 S C -0.753 173.941 174.600 0.157 0.000 1.155 142 S CA -0.816 57.499 58.200 0.191 0.000 0.827 142 S CB 1.960 65.218 63.200 0.097 0.000 1.130 142 S HN 0.649 nan 8.310 nan 0.000 0.467 143 D N 0.252 120.656 120.400 0.007 0.000 2.775 143 D HA -0.121 4.519 4.640 -0.000 0.000 0.235 143 D C -0.544 175.805 176.300 0.083 0.000 1.120 143 D CA 1.442 55.447 54.000 0.009 0.000 0.708 143 D CB -1.717 39.106 40.800 0.038 0.000 1.084 143 D HN 0.611 nan 8.370 nan 0.000 0.434 144 F N -0.716 119.263 119.950 0.048 0.000 2.522 144 F HA 0.755 5.282 4.527 0.000 0.000 0.324 144 F C -0.822 175.112 175.800 0.224 0.000 1.077 144 F CA -1.420 56.562 58.000 -0.030 0.000 0.944 144 F CB 1.551 40.376 39.000 -0.293 0.000 1.175 144 F HN -0.091 nan 8.300 nan 0.000 0.468 145 Y N 2.533 123.040 120.300 0.346 0.000 2.442 145 Y HA 0.581 5.131 4.550 0.000 0.000 0.330 145 Y C -3.141 173.012 175.900 0.422 0.000 1.100 145 Y CA -2.515 55.811 58.100 0.376 0.000 1.034 145 Y CB 2.397 41.007 38.460 0.249 0.000 1.285 145 Y HN 0.458 nan 8.280 nan 0.000 0.440 146 P HA 0.165 nan 4.420 nan 0.000 0.272 146 P C -0.243 177.051 177.300 -0.009 0.000 1.248 146 P CA 0.283 63.020 63.100 -0.605 0.000 0.799 146 P CB 0.653 32.043 31.700 -0.517 0.000 0.997 147 G N -0.042 108.491 108.800 -0.447 0.000 3.343 147 G HA2 0.475 4.435 3.960 -0.000 0.000 0.264 147 G HA3 0.475 4.435 3.960 -0.000 0.000 0.264 147 G C -0.504 174.347 174.900 -0.083 0.000 0.884 147 G CA 0.086 44.816 45.100 -0.617 0.000 1.916 147 G HN 0.590 nan 8.290 nan 0.000 0.618 148 A N 0.455 123.334 122.820 0.097 0.000 2.465 148 A HA 0.772 5.092 4.320 -0.000 0.000 0.292 148 A C -0.631 176.863 177.584 -0.151 0.000 1.041 148 A CA -0.280 51.733 52.037 -0.041 0.000 0.718 148 A CB 1.448 20.388 19.000 -0.100 0.000 1.266 148 A HN 1.565 nan 8.150 nan 0.000 0.403 149 V N -0.893 118.911 119.914 -0.184 0.000 3.232 149 V HA 0.978 5.098 4.120 -0.000 0.000 0.303 149 V C -0.480 175.540 176.094 -0.123 0.000 1.311 149 V CA -0.275 61.892 62.300 -0.222 0.000 1.061 149 V CB 1.534 33.102 31.823 -0.425 0.000 1.085 149 V HN 1.502 nan 8.190 nan 0.000 0.447 150 T N -0.667 113.825 114.554 -0.104 0.000 2.841 150 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 150 T C -0.781 173.883 174.700 -0.060 0.000 1.000 150 T CA -0.732 61.334 62.100 -0.057 0.000 0.977 150 T CB 1.542 70.383 68.868 -0.046 0.000 0.979 150 T HN 1.078 nan 8.240 nan 0.000 0.446 151 V N 1.796 121.696 119.914 -0.024 0.000 2.448 151 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 151 V C 0.124 176.216 176.094 -0.003 0.000 1.025 151 V CA -0.788 61.488 62.300 -0.039 0.000 0.859 151 V CB 1.091 32.929 31.823 0.024 0.000 0.988 151 V HN 1.316 nan 8.190 nan 0.000 0.431 152 A N 4.184 126.953 122.820 -0.084 0.000 2.374 152 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 152 A C -1.685 175.824 177.584 -0.124 0.000 1.094 152 A CA -0.563 51.473 52.037 -0.002 0.000 0.765 152 A CB 1.178 20.175 19.000 -0.005 0.000 1.268 152 A HN 0.759 nan 8.150 nan 0.000 0.438 153 W N 0.638 121.958 121.300 0.033 0.000 2.639 153 W HA 0.701 5.361 4.660 -0.000 0.000 0.347 153 W C 0.264 176.825 176.519 0.069 0.000 1.067 153 W CA -0.222 57.163 57.345 0.066 0.000 1.218 153 W CB 1.910 31.416 29.460 0.077 0.000 1.393 153 W HN 0.663 nan 8.180 nan 0.000 0.557 154 K N 1.209 121.787 120.400 0.295 0.000 2.464 154 K HA 0.754 5.074 4.320 -0.000 0.000 0.253 154 K C -1.183 175.475 176.600 0.098 0.000 0.933 154 K CA -0.814 55.567 56.287 0.156 0.000 0.801 154 K CB 1.801 34.336 32.500 0.058 0.000 1.271 154 K HN 0.477 nan 8.250 nan 0.000 0.430 155 A N 3.790 126.558 122.820 -0.087 0.000 2.938 155 A HA 0.342 4.662 4.320 -0.000 0.000 0.344 155 A C -1.021 176.430 177.584 -0.223 0.000 1.142 155 A CA -0.233 51.504 52.037 -0.499 0.000 0.841 155 A CB 0.055 18.675 19.000 -0.633 0.000 1.083 155 A HN 0.871 nan 8.150 nan 0.000 0.479 156 D N 1.442 121.753 120.400 -0.149 0.000 3.293 156 D HA -0.143 4.497 4.640 -0.000 0.000 0.252 156 D C 0.595 176.882 176.300 -0.020 0.000 1.073 156 D CA 1.424 55.393 54.000 -0.051 0.000 0.957 156 D CB -1.490 39.304 40.800 -0.009 0.000 0.987 156 D HN 0.893 nan 8.370 nan 0.000 0.422 157 S N -1.557 114.134 115.700 -0.015 0.000 3.350 157 S HA -0.267 4.203 4.470 -0.000 0.000 0.341 157 S C 0.389 174.992 174.600 0.004 0.000 1.176 157 S CA 1.356 59.553 58.200 -0.004 0.000 0.972 157 S CB -0.832 62.365 63.200 -0.004 0.000 0.953 157 S HN 0.713 nan 8.310 nan 0.000 0.565 158 S N 1.363 117.066 115.700 0.005 0.000 2.774 158 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 158 S C -2.866 171.754 174.600 0.034 0.000 1.143 158 S CA -1.658 56.554 58.200 0.021 0.000 1.090 158 S CB 0.791 64.010 63.200 0.032 0.000 1.019 158 S HN -0.032 nan 8.310 nan 0.000 0.482 159 P HA -0.046 nan 4.420 nan 0.000 0.259 159 P C -0.945 176.406 177.300 0.085 0.000 1.163 159 P CA 0.114 63.254 63.100 0.066 0.000 0.760 159 P CB 0.366 32.097 31.700 0.051 0.000 0.762 160 V N 5.512 125.505 119.914 0.132 0.000 2.270 160 V HA 0.030 4.150 4.120 -0.000 0.000 0.263 160 V C 1.595 177.755 176.094 0.110 0.000 1.066 160 V CA -0.337 62.045 62.300 0.137 0.000 0.857 160 V CB 0.421 32.374 31.823 0.217 0.000 1.099 160 V HN 0.627 nan 8.190 nan 0.000 0.476 161 K N 4.078 124.520 120.400 0.071 0.000 1.965 161 K HA -0.052 4.268 4.320 -0.000 0.000 0.218 161 K C 0.984 177.598 176.600 0.023 0.000 1.048 161 K CA 1.612 57.928 56.287 0.048 0.000 0.960 161 K CB -0.448 32.074 32.500 0.037 0.000 0.732 161 K HN 0.531 nan 8.250 nan 0.000 0.444 162 A N -0.004 122.822 122.820 0.010 0.000 2.272 162 A HA 0.487 4.807 4.320 -0.000 0.000 0.275 162 A C 1.163 178.713 177.584 -0.057 0.000 1.096 162 A CA 0.400 52.425 52.037 -0.019 0.000 0.822 162 A CB -0.122 18.872 19.000 -0.009 0.000 1.088 162 A HN 0.838 nan 8.150 nan 0.000 0.495 163 G N -1.559 107.185 108.800 -0.093 0.000 2.179 163 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 163 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 163 G C 0.182 174.911 174.900 -0.286 0.000 0.977 163 G CA 0.266 45.274 45.100 -0.154 0.000 0.641 163 G HN 1.332 nan 8.290 nan 0.000 0.533 164 V N 0.328 120.076 119.914 -0.277 0.000 2.837 164 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 164 V C 0.028 175.891 176.094 -0.385 0.000 1.059 164 V CA -0.627 61.437 62.300 -0.394 0.000 1.004 164 V CB 1.830 33.531 31.823 -0.203 0.000 1.045 164 V HN 0.241 nan 8.190 nan 0.000 0.465 165 E N 1.341 121.238 120.200 -0.505 0.000 2.646 165 E HA 0.248 4.598 4.350 -0.000 0.000 0.336 165 E C -1.109 175.330 176.600 -0.268 0.000 1.027 165 E CA -0.240 55.879 56.400 -0.468 0.000 0.765 165 E CB 1.882 31.065 29.700 -0.862 0.000 1.545 165 E HN 0.693 nan 8.360 nan 0.000 0.382 166 T N 1.505 116.025 114.554 -0.057 0.000 2.928 166 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 166 T C 0.543 175.283 174.700 0.066 0.000 1.008 166 T CA -0.354 61.781 62.100 0.058 0.000 1.057 166 T CB 1.226 70.154 68.868 0.100 0.000 1.018 166 T HN 0.418 nan 8.240 nan 0.000 0.493 167 T N -0.493 114.128 114.554 0.110 0.000 2.944 167 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 167 T C 0.214 174.988 174.700 0.124 0.000 1.010 167 T CA -0.767 61.401 62.100 0.113 0.000 1.025 167 T CB 0.948 69.895 68.868 0.131 0.000 1.079 167 T HN 0.371 nan 8.240 nan 0.000 0.516 168 T N 4.214 118.837 114.554 0.116 0.000 2.884 168 T HA 0.372 4.722 4.350 -0.000 0.000 0.298 168 T C -2.125 172.682 174.700 0.177 0.000 0.998 168 T CA -0.647 61.531 62.100 0.129 0.000 1.124 168 T CB 0.426 69.359 68.868 0.108 0.000 0.931 168 T HN 0.598 nan 8.240 nan 0.000 0.531 169 P HA 0.187 nan 4.420 nan 0.000 0.271 169 P C -0.725 176.771 177.300 0.327 0.000 1.220 169 P CA -0.429 62.873 63.100 0.336 0.000 0.768 169 P CB 0.616 32.641 31.700 0.542 0.000 0.848 170 S N 2.287 118.136 115.700 0.248 0.000 2.501 170 S HA 0.423 4.893 4.470 -0.000 0.000 0.301 170 S C -0.085 174.497 174.600 -0.030 0.000 1.096 170 S CA -0.938 57.359 58.200 0.162 0.000 1.063 170 S CB 1.629 64.867 63.200 0.063 0.000 1.042 170 S HN 0.381 nan 8.310 nan 0.000 0.494 171 K N 1.256 121.496 120.400 -0.267 0.000 2.295 171 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 171 K C -0.144 176.212 176.600 -0.407 0.000 1.011 171 K CA -0.163 55.634 56.287 -0.816 0.000 0.953 171 K CB 0.361 32.469 32.500 -0.653 0.000 0.956 171 K HN 0.659 nan 8.250 nan 0.000 0.477 172 Q N 0.418 119.975 119.800 -0.404 0.000 2.552 172 Q HA 0.125 4.465 4.340 -0.000 0.000 0.289 172 Q C 1.170 177.060 176.000 -0.183 0.000 1.097 172 Q CA -0.282 55.385 55.803 -0.226 0.000 0.812 172 Q CB 1.413 30.038 28.738 -0.187 0.000 1.460 172 Q HN 0.873 nan 8.270 nan 0.000 0.452 173 S N 1.267 116.894 115.700 -0.122 0.000 2.380 173 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 173 S C 1.097 175.635 174.600 -0.102 0.000 1.050 173 S CA 2.164 60.307 58.200 -0.095 0.000 1.100 173 S CB -0.740 62.419 63.200 -0.069 0.000 0.984 173 S HN 0.774 nan 8.310 nan 0.000 0.434 174 N N 2.704 121.342 118.700 -0.103 0.000 2.635 174 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 174 N C -0.156 175.278 175.510 -0.127 0.000 1.155 174 N CA 0.992 53.983 53.050 -0.097 0.000 0.927 174 N CB -1.093 37.346 38.487 -0.080 0.000 0.976 174 N HN 0.603 nan 8.380 nan 0.000 0.448 175 N N -0.625 117.976 118.700 -0.166 0.000 2.782 175 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 175 N C -0.843 174.541 175.510 -0.209 0.000 1.101 175 N CA 0.887 53.817 53.050 -0.200 0.000 0.764 175 N CB -1.227 37.168 38.487 -0.154 0.000 1.122 175 N HN 0.588 nan 8.380 nan 0.000 0.561 176 K N -0.257 120.013 120.400 -0.216 0.000 2.238 176 K HA 0.537 4.857 4.320 -0.000 0.000 0.239 176 K C -0.388 176.000 176.600 -0.352 0.000 0.987 176 K CA -0.506 55.718 56.287 -0.105 0.000 0.857 176 K CB 1.145 33.611 32.500 -0.057 0.000 1.154 176 K HN -0.024 nan 8.250 nan 0.000 0.439 177 Y N -0.215 119.800 120.300 -0.474 0.000 2.496 177 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 177 Y C 0.283 175.551 175.900 -1.054 0.000 1.140 177 Y CA -0.878 56.790 58.100 -0.721 0.000 1.166 177 Y CB 1.847 39.861 38.460 -0.743 0.000 1.249 177 Y HN 0.626 nan 8.280 nan 0.000 0.479 178 A N 0.850 123.440 122.820 -0.383 0.000 2.443 178 A HA 1.015 5.335 4.320 -0.000 0.000 0.278 178 A C -1.214 176.475 177.584 0.174 0.000 1.252 178 A CA -0.212 51.761 52.037 -0.106 0.000 0.816 178 A CB 1.465 20.448 19.000 -0.028 0.000 1.369 178 A HN 1.254 nan 8.150 nan 0.000 0.446 179 A N -1.097 121.879 122.820 0.261 0.000 2.517 179 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 179 A C -0.493 177.228 177.584 0.227 0.000 0.983 179 A CA 0.285 52.483 52.037 0.268 0.000 0.634 179 A CB -0.197 19.026 19.000 0.372 0.000 1.341 179 A HN 2.549 nan 8.150 nan 0.000 0.438 180 S N -0.311 115.510 115.700 0.202 0.000 2.685 180 S HA 0.956 5.426 4.470 -0.000 0.000 0.282 180 S C -0.507 174.232 174.600 0.231 0.000 1.159 180 S CA 0.013 58.340 58.200 0.212 0.000 0.833 180 S CB 1.590 64.905 63.200 0.192 0.000 1.151 180 S HN 2.401 nan 8.310 nan 0.000 0.485 181 S N 0.200 116.080 115.700 0.301 0.000 2.535 181 S HA 0.693 5.163 4.470 -0.000 0.000 0.272 181 S C -2.056 172.798 174.600 0.423 0.000 1.149 181 S CA -0.779 57.621 58.200 0.333 0.000 0.888 181 S CB 0.995 64.469 63.200 0.456 0.000 1.110 181 S HN 1.445 nan 8.310 nan 0.000 0.463 182 Y N 2.312 122.654 120.300 0.069 0.000 2.524 182 Y HA 0.867 5.417 4.550 0.000 0.000 0.347 182 Y C -1.606 173.986 175.900 -0.514 0.000 1.005 182 Y CA -1.391 56.614 58.100 -0.160 0.000 1.025 182 Y CB 1.082 39.476 38.460 -0.110 0.000 1.275 182 Y HN 0.583 nan 8.280 nan 0.000 0.460 183 L N 2.808 123.607 121.223 -0.707 0.000 2.333 183 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 183 L C -0.890 175.748 176.870 -0.387 0.000 1.004 183 L CA -0.265 54.086 54.840 -0.815 0.000 0.820 183 L CB 2.090 43.333 42.059 -1.360 0.000 1.247 183 L HN 0.786 nan 8.230 nan 0.000 0.416 184 S N 5.769 121.330 115.700 -0.232 0.000 2.438 184 S HA 0.731 5.200 4.470 -0.000 0.000 0.293 184 S C -0.519 173.987 174.600 -0.157 0.000 1.141 184 S CA -0.359 57.762 58.200 -0.132 0.000 1.080 184 S CB 0.347 63.531 63.200 -0.027 0.000 0.978 184 S HN 0.510 nan 8.310 nan 0.000 0.479 185 L N 1.920 123.042 121.223 -0.168 0.000 2.370 185 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 185 L C 0.588 177.429 176.870 -0.048 0.000 1.002 185 L CA -0.737 54.035 54.840 -0.113 0.000 0.818 185 L CB 2.104 44.055 42.059 -0.179 0.000 1.325 185 L HN 0.446 nan 8.230 nan 0.000 0.418 186 T N 1.054 115.617 114.554 0.016 0.000 2.860 186 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 186 T C -1.803 172.950 174.700 0.088 0.000 1.045 186 T CA -1.291 60.833 62.100 0.039 0.000 1.071 186 T CB 1.225 70.126 68.868 0.056 0.000 0.985 186 T HN 0.337 nan 8.240 nan 0.000 0.537 187 P HA -0.044 nan 4.420 nan 0.000 0.218 187 P C 1.041 178.473 177.300 0.220 0.000 1.148 187 P CA 0.984 64.184 63.100 0.167 0.000 0.822 187 P CB 0.186 31.958 31.700 0.120 0.000 0.784 188 E N -0.078 120.215 120.200 0.155 0.000 2.013 188 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 188 E C 2.131 178.860 176.600 0.215 0.000 1.018 188 E CA 1.488 57.977 56.400 0.148 0.000 0.834 188 E CB -1.072 28.694 29.700 0.110 0.000 0.770 188 E HN 0.306 nan 8.360 nan 0.000 0.459 189 Q N -0.151 119.794 119.800 0.241 0.000 2.103 189 Q HA -0.283 4.057 4.340 -0.000 0.000 0.213 189 Q C 1.989 178.293 176.000 0.508 0.000 1.008 189 Q CA 1.958 57.976 55.803 0.360 0.000 0.879 189 Q CB -0.597 28.302 28.738 0.267 0.000 0.946 189 Q HN 0.521 nan 8.270 nan 0.000 0.413 190 W N 1.454 122.855 121.300 0.169 0.000 2.292 190 W HA -0.328 4.332 4.660 -0.000 0.000 0.330 190 W C 1.782 178.453 176.519 0.253 0.000 1.264 190 W CA 1.552 58.993 57.345 0.161 0.000 1.235 190 W CB -0.144 29.339 29.460 0.039 0.000 1.164 190 W HN 0.031 nan 8.180 nan 0.000 0.461 191 K N 0.622 120.997 120.400 -0.041 0.000 2.283 191 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 191 K C 2.276 178.838 176.600 -0.064 0.000 1.048 191 K CA 1.369 57.525 56.287 -0.219 0.000 0.948 191 K CB -0.716 31.735 32.500 -0.083 0.000 0.742 191 K HN 0.068 nan 8.250 nan 0.000 0.458 192 S N -0.288 115.467 115.700 0.092 0.000 2.442 192 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 192 S C 0.003 174.555 174.600 -0.081 0.000 1.007 192 S CA 0.679 58.910 58.200 0.052 0.000 0.965 192 S CB -0.170 63.114 63.200 0.141 0.000 0.773 192 S HN 0.330 nan 8.310 nan 0.000 0.504 193 H N -0.165 118.895 119.070 -0.017 0.000 2.529 193 H HA 0.513 5.069 4.556 -0.000 0.000 0.348 193 H C 1.131 176.377 175.328 -0.137 0.000 1.152 193 H CA -0.743 55.255 56.048 -0.082 0.000 1.202 193 H CB 0.961 30.628 29.762 -0.159 0.000 1.562 193 H HN -0.016 nan 8.280 nan 0.000 0.515 194 R N 0.937 121.420 120.500 -0.028 0.000 2.096 194 R HA -0.073 4.267 4.340 -0.000 0.000 0.240 194 R C 0.044 176.310 176.300 -0.056 0.000 1.139 194 R CA 1.721 57.786 56.100 -0.057 0.000 0.952 194 R CB -0.016 30.258 30.300 -0.044 0.000 0.854 194 R HN 0.702 nan 8.270 nan 0.000 0.436 195 S N -2.821 112.868 115.700 -0.019 0.000 2.627 195 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 195 S C -1.598 173.052 174.600 0.083 0.000 1.130 195 S CA -1.131 57.110 58.200 0.068 0.000 0.819 195 S CB 0.941 64.184 63.200 0.071 0.000 1.100 195 S HN 0.117 nan 8.310 nan 0.000 0.465 196 Y N 0.088 120.530 120.300 0.238 0.000 2.524 196 Y HA 0.782 5.332 4.550 -0.000 0.000 0.344 196 Y C 0.299 176.324 175.900 0.209 0.000 1.012 196 Y CA -0.351 57.913 58.100 0.273 0.000 1.068 196 Y CB 2.763 41.481 38.460 0.431 0.000 1.249 196 Y HN 0.878 nan 8.280 nan 0.000 0.468 197 S N 0.701 116.582 115.700 0.302 0.000 2.570 197 S HA 0.465 4.934 4.470 -0.000 0.000 0.286 197 S C -1.714 172.808 174.600 -0.130 0.000 1.099 197 S CA -0.676 57.577 58.200 0.088 0.000 0.913 197 S CB 1.760 64.974 63.200 0.023 0.000 1.085 197 S HN 0.711 nan 8.310 nan 0.000 0.480 198 c N 3.255 121.646 118.600 -0.348 0.000 2.293 198 c HA 0.534 5.104 4.570 -0.000 0.000 0.323 198 c C -0.661 173.181 174.090 -0.413 0.000 1.240 198 c CA -0.419 55.463 56.329 -0.745 0.000 1.497 198 c CB -0.739 41.233 42.510 -0.895 0.000 2.171 198 c HN 0.898 nan 8.230 nan 0.000 0.465 199 Q N 4.181 123.763 119.800 -0.364 0.000 2.303 199 Q HA 0.577 4.917 4.340 -0.000 0.000 0.257 199 Q C -0.792 175.092 176.000 -0.193 0.000 0.941 199 Q CA -0.320 55.360 55.803 -0.206 0.000 0.931 199 Q CB 1.866 30.524 28.738 -0.134 0.000 1.215 199 Q HN 0.629 nan 8.270 nan 0.000 0.437 200 V N 2.884 122.710 119.914 -0.147 0.000 2.378 200 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 200 V C -0.235 175.803 176.094 -0.092 0.000 1.016 200 V CA -0.660 61.565 62.300 -0.125 0.000 0.840 200 V CB 1.752 33.502 31.823 -0.121 0.000 0.994 200 V HN 0.760 nan 8.190 nan 0.000 0.431 201 T N 3.872 118.373 114.554 -0.088 0.000 2.795 201 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 201 T C -0.769 173.894 174.700 -0.062 0.000 0.980 201 T CA -0.271 61.788 62.100 -0.067 0.000 1.012 201 T CB 0.729 69.557 68.868 -0.068 0.000 0.936 201 T HN 0.826 nan 8.240 nan 0.000 0.457 202 H N 2.001 120.982 119.070 -0.150 0.000 3.108 202 H HA 0.293 4.849 4.556 0.000 0.000 0.329 202 H C -0.286 174.976 175.328 -0.111 0.000 0.978 202 H CA -0.332 55.611 56.048 -0.175 0.000 1.413 202 H CB 0.407 30.047 29.762 -0.204 0.000 1.670 202 H HN 0.584 nan 8.280 nan 0.000 0.512 203 E N 3.999 123.880 120.200 -0.532 0.000 2.389 203 E HA -0.249 4.101 4.350 -0.000 0.000 0.243 203 E C 1.065 177.555 176.600 -0.183 0.000 1.154 203 E CA 1.435 57.601 56.400 -0.390 0.000 0.723 203 E CB -1.595 27.815 29.700 -0.484 0.000 1.261 203 E HN 1.224 nan 8.360 nan 0.000 0.390 204 G N -1.151 107.568 108.800 -0.134 0.000 2.420 204 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.221 204 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.221 204 G C 0.352 175.222 174.900 -0.050 0.000 1.117 204 G CA 0.216 45.269 45.100 -0.078 0.000 0.657 204 G HN 0.460 nan 8.290 nan 0.000 0.512 205 S N 1.831 117.511 115.700 -0.033 0.000 2.505 205 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 205 S C 0.069 174.664 174.600 -0.009 0.000 1.274 205 S CA 0.382 58.577 58.200 -0.009 0.000 1.053 205 S CB 1.639 64.848 63.200 0.016 0.000 0.919 205 S HN 0.555 nan 8.310 nan 0.000 0.490 206 T N 3.093 117.635 114.554 -0.020 0.000 2.823 206 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 206 T C -0.041 174.640 174.700 -0.032 0.000 0.998 206 T CA -0.639 61.441 62.100 -0.032 0.000 0.994 206 T CB 1.200 70.045 68.868 -0.039 0.000 0.960 206 T HN 0.552 nan 8.240 nan 0.000 0.448 207 V N 0.732 120.621 119.914 -0.043 0.000 3.001 207 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 207 V C -0.805 175.249 176.094 -0.066 0.000 1.099 207 V CA -0.937 61.337 62.300 -0.043 0.000 0.989 207 V CB 2.196 33.997 31.823 -0.036 0.000 1.040 207 V HN 0.881 nan 8.190 nan 0.000 0.434 208 E N 1.112 121.275 120.200 -0.061 0.000 2.410 208 E HA 0.724 5.074 4.350 -0.000 0.000 0.269 208 E C -1.529 175.030 176.600 -0.068 0.000 0.937 208 E CA -1.212 55.139 56.400 -0.081 0.000 0.793 208 E CB 2.408 32.069 29.700 -0.065 0.000 1.314 208 E HN 0.588 nan 8.360 nan 0.000 0.447 209 K N 0.834 121.186 120.400 -0.079 0.000 2.525 209 K HA 0.486 4.806 4.320 -0.000 0.000 0.254 209 K C -1.211 175.376 176.600 -0.022 0.000 0.934 209 K CA -0.566 55.691 56.287 -0.051 0.000 0.802 209 K CB 2.216 34.677 32.500 -0.065 0.000 1.295 209 K HN 0.515 nan 8.250 nan 0.000 0.433 210 T N 0.209 114.774 114.554 0.019 0.000 2.924 210 T HA 0.705 5.055 4.350 -0.000 0.000 0.291 210 T C -0.890 173.881 174.700 0.118 0.000 1.045 210 T CA -0.696 61.450 62.100 0.077 0.000 1.015 210 T CB 2.039 70.946 68.868 0.064 0.000 1.103 210 T HN 0.187 nan 8.240 nan 0.000 0.496 211 V N 1.004 121.047 119.914 0.215 0.000 2.817 211 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 211 V C -0.775 175.546 176.094 0.379 0.000 1.151 211 V CA -0.793 61.679 62.300 0.287 0.000 0.929 211 V CB 1.903 33.926 31.823 0.334 0.000 1.030 211 V HN 1.163 nan 8.190 nan 0.000 0.427 212 A N 6.258 129.236 122.820 0.262 0.000 2.330 212 A HA 1.025 5.345 4.320 -0.000 0.000 0.329 212 A C -2.852 174.689 177.584 -0.072 0.000 1.135 212 A CA -1.892 50.179 52.037 0.056 0.000 0.817 212 A CB 1.426 20.428 19.000 0.004 0.000 1.269 212 A HN 0.619 nan 8.150 nan 0.000 0.469 213 P HA 0.187 nan 4.420 nan 0.000 0.270 213 P C 0.053 177.274 177.300 -0.132 0.000 1.223 213 P CA 0.831 63.474 63.100 -0.760 0.000 0.785 213 P CB 0.277 31.367 31.700 -1.015 0.000 0.923 214 T N 0.827 115.414 114.554 0.054 0.000 0.749 214 T HA -0.223 4.127 4.350 -0.000 0.000 0.750 214 T C -0.562 174.189 174.700 0.085 0.000 0.989 214 T CA 1.230 63.390 62.100 0.100 0.000 3.962 214 T CB -1.149 67.740 68.868 0.035 0.000 2.235 214 T HN 0.722 nan 8.240 nan 0.000 0.384 215 E N 3.003 123.272 120.200 0.116 0.000 2.381 215 E HA 0.411 4.761 4.350 -0.000 0.000 0.281 215 E C -1.415 175.240 176.600 0.092 0.000 1.151 215 E CA -0.394 56.059 56.400 0.088 0.000 0.904 215 E CB 0.632 30.383 29.700 0.085 0.000 1.234 215 E HN 0.914 nan 8.360 nan 0.000 0.427 216 C N 1.833 121.173 119.300 0.068 0.000 3.123 216 C HA 0.617 5.077 4.460 -0.000 0.000 0.284 216 C C 0.556 175.576 174.990 0.049 0.000 1.076 216 C CA -0.920 58.135 59.018 0.062 0.000 1.416 216 C CB -0.466 27.306 27.740 0.053 0.000 1.841 216 C HN 0.540 nan 8.230 nan 0.000 0.501 217 S N 0.000 115.730 115.700 0.051 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.223 58.200 0.039 0.000 1.107 217 S CB 0.000 63.222 63.200 0.036 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517