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 2pcd_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.424 121.995 120.570 0.002 0.000 2.416 2 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 2 I C 0.339 176.457 176.117 0.002 0.000 1.051 2 I CA 0.003 61.304 61.300 0.002 0.000 1.375 2 I CB 0.279 38.280 38.000 0.002 0.000 1.407 2 I HN 0.266 nan 8.210 nan 0.000 0.516 3 E N 6.125 126.326 120.200 0.002 0.000 2.165 3 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 3 E C -0.600 176.001 176.600 0.002 0.000 0.889 3 E CA -0.918 55.483 56.400 0.001 0.000 0.756 3 E CB 2.620 32.320 29.700 0.001 0.000 1.131 3 E HN 0.213 nan 8.360 nan 0.000 0.411 4 L N 1.656 122.880 121.223 0.002 0.000 2.567 4 L HA 0.369 4.709 4.340 -0.000 0.000 0.238 4 L C 0.566 177.437 176.870 0.002 0.000 1.168 4 L CA -0.604 54.238 54.840 0.002 0.000 0.817 4 L CB 0.107 42.168 42.059 0.003 0.000 1.409 4 L HN 0.457 nan 8.230 nan 0.000 0.502 5 L N 1.509 122.733 121.223 0.002 0.000 2.461 5 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 5 L C -1.817 175.054 176.870 0.002 0.000 1.197 5 L CA -1.552 53.289 54.840 0.002 0.000 0.836 5 L CB -0.074 41.986 42.059 0.001 0.000 1.105 5 L HN 0.489 nan 8.230 nan 0.000 0.477 6 P HA 0.122 nan 4.420 nan 0.000 0.279 6 P C -0.699 176.604 177.300 0.004 0.000 1.239 6 P CA -0.511 62.591 63.100 0.003 0.000 0.789 6 P CB 0.622 32.323 31.700 0.002 0.000 0.933 7 E N 1.228 121.431 120.200 0.006 0.000 2.373 7 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 7 E C -0.463 176.144 176.600 0.011 0.000 1.032 7 E CA -0.279 56.126 56.400 0.010 0.000 0.889 7 E CB 0.415 30.123 29.700 0.013 0.000 0.984 7 E HN 0.355 nan 8.360 nan 0.000 0.425 8 T N 6.317 120.879 114.554 0.012 0.000 2.908 8 T HA 0.084 4.434 4.350 -0.000 0.000 0.301 8 T C -2.102 172.610 174.700 0.019 0.000 1.019 8 T CA -0.907 61.200 62.100 0.013 0.000 1.152 8 T CB 0.325 69.201 68.868 0.013 0.000 0.966 8 T HN 0.419 nan 8.240 nan 0.000 0.540 9 P HA 0.228 nan 4.420 nan 0.000 0.275 9 P C -0.166 177.152 177.300 0.030 0.000 1.228 9 P CA -0.500 62.610 63.100 0.018 0.000 0.786 9 P CB 0.623 32.329 31.700 0.009 0.000 0.927 10 S N 1.479 117.202 115.700 0.039 0.000 2.592 10 S HA 0.223 4.693 4.470 -0.000 0.000 0.271 10 S C -0.445 174.181 174.600 0.044 0.000 1.326 10 S CA -0.347 57.892 58.200 0.064 0.000 1.024 10 S CB -0.109 63.139 63.200 0.080 0.000 0.921 10 S HN 0.339 nan 8.310 nan 0.000 0.527 11 Q N 1.448 121.281 119.800 0.055 0.000 2.379 11 Q HA 0.253 4.593 4.340 -0.000 0.000 0.278 11 Q C -0.432 175.600 176.000 0.055 0.000 1.068 11 Q CA -0.638 55.188 55.803 0.038 0.000 0.816 11 Q CB 1.555 30.306 28.738 0.023 0.000 1.387 11 Q HN 0.771 nan 8.270 nan 0.000 0.413 12 T N 0.007 114.584 114.554 0.037 0.000 2.906 12 T HA 0.140 4.489 4.350 -0.000 0.000 0.320 12 T C 1.198 175.925 174.700 0.044 0.000 1.088 12 T CA 0.809 62.935 62.100 0.044 0.000 1.120 12 T CB 0.514 69.388 68.868 0.010 0.000 1.000 12 T HN 0.645 nan 8.240 nan 0.000 0.550 13 A N 3.350 126.209 122.820 0.066 0.000 2.066 13 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 13 A C 1.482 179.040 177.584 -0.042 0.000 1.157 13 A CA 1.051 53.094 52.037 0.011 0.000 0.670 13 A CB -1.414 17.609 19.000 0.038 0.000 0.804 13 A HN 2.022 nan 8.150 nan 0.000 0.453 14 G N -1.395 107.379 108.800 -0.043 0.000 2.829 14 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.628 14 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.628 14 G C -1.357 173.435 174.900 -0.180 0.000 1.412 14 G CA -0.188 44.858 45.100 -0.091 0.000 0.864 14 G HN 0.182 nan 8.290 nan 0.000 0.544 15 P HA 0.024 nan 4.420 nan 0.000 0.229 15 P C 0.608 177.563 177.300 -0.575 0.000 1.160 15 P CA 1.404 64.201 63.100 -0.505 0.000 0.777 15 P CB -0.003 31.258 31.700 -0.733 0.000 0.814 16 Y N -1.495 118.773 120.300 -0.053 0.000 2.658 16 Y HA 0.181 4.731 4.550 -0.000 0.000 0.276 16 Y C 2.126 177.951 175.900 -0.125 0.000 1.167 16 Y CA -0.806 57.260 58.100 -0.057 0.000 1.230 16 Y CB -0.911 37.532 38.460 -0.028 0.000 1.144 16 Y HN -0.242 nan 8.280 nan 0.000 0.529 17 V N 0.061 119.884 119.914 -0.152 0.000 2.453 17 V HA -0.359 3.761 4.120 -0.000 0.000 0.252 17 V C 1.843 177.789 176.094 -0.246 0.000 1.068 17 V CA 2.388 64.532 62.300 -0.260 0.000 1.070 17 V CB -0.277 31.332 31.823 -0.356 0.000 0.664 17 V HN 0.600 nan 8.190 nan 0.000 0.461 18 H N 0.056 119.096 119.070 -0.049 0.000 2.421 18 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 18 H C 2.227 177.523 175.328 -0.054 0.000 1.087 18 H CA 1.824 57.852 56.048 -0.032 0.000 1.330 18 H CB -0.205 29.591 29.762 0.056 0.000 1.388 18 H HN 0.677 nan 8.280 nan 0.000 0.526 19 I N -1.528 119.090 120.570 0.081 0.000 2.614 19 I HA 0.003 4.173 4.170 -0.000 0.000 0.258 19 I C 2.158 178.253 176.117 -0.037 0.000 1.189 19 I CA 1.649 62.960 61.300 0.020 0.000 1.462 19 I CB 0.006 38.017 38.000 0.018 0.000 1.092 19 I HN 0.139 nan 8.210 nan 0.000 0.442 20 G N 1.097 109.850 108.800 -0.078 0.000 2.709 20 G HA2 0.245 4.205 3.960 -0.000 0.000 0.208 20 G HA3 0.245 4.205 3.960 -0.000 0.000 0.208 20 G C 1.384 176.197 174.900 -0.144 0.000 1.129 20 G CA 0.092 45.127 45.100 -0.110 0.000 0.793 20 G HN 0.406 nan 8.290 nan 0.000 0.524 21 L N -0.396 120.697 121.223 -0.217 0.000 2.920 21 L HA 0.504 4.844 4.340 -0.000 0.000 0.257 21 L C 0.981 177.833 176.870 -0.030 0.000 1.150 21 L CA 0.205 54.900 54.840 -0.242 0.000 0.959 21 L CB 0.996 42.596 42.059 -0.764 0.000 1.321 21 L HN 0.152 nan 8.230 nan 0.000 0.555 22 A N -0.140 122.674 122.820 -0.010 0.000 3.370 22 A HA 0.437 4.757 4.320 -0.000 0.000 0.295 22 A C 0.558 178.029 177.584 -0.187 0.000 1.030 22 A CA -0.318 51.693 52.037 -0.043 0.000 0.883 22 A CB 0.171 19.345 19.000 0.289 0.000 1.191 22 A HN 0.058 nan 8.150 nan 0.000 0.507 23 L N 0.428 121.533 121.223 -0.197 0.000 1.978 23 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 23 L C 2.493 179.242 176.870 -0.202 0.000 1.075 23 L CA 2.688 57.432 54.840 -0.159 0.000 0.767 23 L CB -0.552 41.434 42.059 -0.122 0.000 0.890 23 L HN 0.827 nan 8.230 nan 0.000 0.434 24 E N -0.533 119.467 120.200 -0.334 0.000 2.023 24 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 24 E C 2.190 178.636 176.600 -0.256 0.000 1.003 24 E CA 1.487 57.701 56.400 -0.310 0.000 0.809 24 E CB -0.270 29.161 29.700 -0.449 0.000 0.755 24 E HN 0.401 nan 8.360 nan 0.000 0.449 25 A N 0.793 123.390 122.820 -0.372 0.000 1.986 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 25 A C 2.366 179.862 177.584 -0.146 0.000 1.171 25 A CA 2.071 53.978 52.037 -0.216 0.000 0.640 25 A CB -0.935 17.934 19.000 -0.217 0.000 0.811 25 A HN 0.459 nan 8.150 nan 0.000 0.451 26 A N -1.713 121.043 122.820 -0.106 0.000 2.119 26 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 26 A C 1.856 179.442 177.584 0.002 0.000 1.153 26 A CA 1.303 53.346 52.037 0.011 0.000 0.692 26 A CB -1.006 18.023 19.000 0.049 0.000 0.799 26 A HN 2.023 nan 8.150 nan 0.000 0.458 27 G N -0.524 108.252 108.800 -0.040 0.000 2.256 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.272 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.272 27 G C -0.421 174.463 174.900 -0.025 0.000 1.076 27 G CA 0.246 45.330 45.100 -0.027 0.000 0.882 27 G HN 0.479 nan 8.290 nan 0.000 0.497 28 N N 0.335 119.010 118.700 -0.041 0.000 2.335 28 N HA 0.646 5.386 4.740 -0.000 0.000 0.304 28 N C -2.268 173.213 175.510 -0.049 0.000 1.135 28 N CA -1.682 51.346 53.050 -0.037 0.000 0.817 28 N CB 1.985 40.451 38.487 -0.035 0.000 1.294 28 N HN 0.069 nan 8.380 nan 0.000 0.497 29 P HA 0.033 nan 4.420 nan 0.000 0.266 29 P C -0.045 177.227 177.300 -0.047 0.000 1.195 29 P CA 0.006 63.083 63.100 -0.038 0.000 0.768 29 P CB 0.201 31.884 31.700 -0.028 0.000 0.838 30 T N 1.034 115.558 114.554 -0.049 0.000 2.893 30 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 30 T C 0.417 175.099 174.700 -0.029 0.000 0.991 30 T CA -0.805 61.263 62.100 -0.053 0.000 0.950 30 T CB 1.211 70.038 68.868 -0.068 0.000 1.223 30 T HN 0.299 nan 8.240 nan 0.000 0.585 31 R N -0.363 120.126 120.500 -0.020 0.000 2.810 31 R HA 0.422 4.762 4.340 -0.000 0.000 0.245 31 R C 0.809 177.114 176.300 0.008 0.000 1.168 31 R CA -0.886 55.211 56.100 -0.005 0.000 1.096 31 R CB 0.411 30.710 30.300 -0.002 0.000 1.259 31 R HN 0.584 nan 8.270 nan 0.000 0.518 32 D N 0.903 121.313 120.400 0.016 0.000 2.104 32 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 32 D C -0.086 176.240 176.300 0.044 0.000 0.994 32 D CA 1.723 55.738 54.000 0.026 0.000 0.830 32 D CB 0.252 41.068 40.800 0.026 0.000 0.959 32 D HN 0.321 nan 8.370 nan 0.000 0.452 33 Q N 0.481 120.312 119.800 0.052 0.000 2.341 33 Q HA 0.288 4.628 4.340 -0.000 0.000 0.268 33 Q C -0.746 175.310 176.000 0.093 0.000 1.013 33 Q CA -0.498 55.357 55.803 0.086 0.000 0.798 33 Q CB 2.067 30.865 28.738 0.099 0.000 1.253 33 Q HN -0.029 nan 8.270 nan 0.000 0.457 34 E N 2.418 122.691 120.200 0.122 0.000 2.256 34 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 34 E C -0.772 175.969 176.600 0.234 0.000 0.892 34 E CA -0.810 55.669 56.400 0.131 0.000 0.775 34 E CB 2.350 32.094 29.700 0.074 0.000 1.207 34 E HN 0.525 nan 8.360 nan 0.000 0.420 35 I N 2.183 122.896 120.570 0.239 0.000 2.304 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 35 I C 0.145 176.545 176.117 0.472 0.000 1.018 35 I CA -0.234 61.245 61.300 0.300 0.000 1.260 35 I CB 0.847 38.931 38.000 0.141 0.000 1.390 35 I HN 0.281 nan 8.210 nan 0.000 0.475 36 W N 5.568 126.960 121.300 0.154 0.000 3.624 36 W HA 0.185 4.845 4.660 -0.001 0.000 0.359 36 W C 0.213 176.785 176.519 0.087 0.000 1.122 36 W CA -0.593 56.819 57.345 0.113 0.000 1.009 36 W CB 1.294 30.824 29.460 0.117 0.000 1.586 36 W HN 0.530 nan 8.180 nan 0.000 0.610 37 N N 1.776 120.102 118.700 -0.623 0.000 2.421 37 N HA 0.022 4.761 4.740 -0.000 0.000 0.201 37 N C -0.378 175.092 175.510 -0.067 0.000 1.198 37 N CA 0.206 52.953 53.050 -0.505 0.000 0.838 37 N CB -0.164 37.837 38.487 -0.811 0.000 1.011 37 N HN 0.144 nan 8.380 nan 0.000 0.463 38 R N 0.228 120.771 120.500 0.071 0.000 2.396 38 R HA 0.333 4.672 4.340 -0.000 0.000 0.292 38 R C 0.223 176.566 176.300 0.071 0.000 1.240 38 R CA -0.408 55.785 56.100 0.155 0.000 1.270 38 R CB 0.210 30.603 30.300 0.156 0.000 1.108 38 R HN 0.019 nan 8.270 nan 0.000 0.573 39 L N 1.062 122.293 121.223 0.014 0.000 2.313 39 L HA 0.260 4.600 4.340 -0.000 0.000 0.214 39 L C 0.745 177.530 176.870 -0.142 0.000 1.119 39 L CA 1.003 55.747 54.840 -0.160 0.000 0.809 39 L CB -0.122 41.766 42.059 -0.286 0.000 0.933 39 L HN 0.480 nan 8.230 nan 0.000 0.449 40 A N -0.969 121.912 122.820 0.102 0.000 2.374 40 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 40 A C -0.366 177.340 177.584 0.204 0.000 1.094 40 A CA -0.666 51.507 52.037 0.227 0.000 0.765 40 A CB 0.893 20.042 19.000 0.248 0.000 1.268 40 A HN 0.008 nan 8.150 nan 0.000 0.438 41 K N 2.393 122.912 120.400 0.200 0.000 2.234 41 K HA 0.337 4.657 4.320 -0.000 0.000 0.282 41 K C -1.836 174.896 176.600 0.220 0.000 1.039 41 K CA -1.913 54.466 56.287 0.154 0.000 0.928 41 K CB 1.236 33.796 32.500 0.100 0.000 1.039 41 K HN 0.313 nan 8.250 nan 0.000 0.470 42 P HA -0.270 nan 4.420 nan 0.000 0.221 42 P C 0.272 177.518 177.300 -0.090 0.000 1.151 42 P CA 1.497 64.567 63.100 -0.049 0.000 0.843 42 P CB 0.061 31.720 31.700 -0.068 0.000 0.778 43 D N -1.727 118.697 120.400 0.041 0.000 2.370 43 D HA 0.145 4.785 4.640 -0.000 0.000 0.230 43 D C 0.115 176.493 176.300 0.131 0.000 1.143 43 D CA -0.317 53.711 54.000 0.047 0.000 0.834 43 D CB -0.235 40.581 40.800 0.027 0.000 0.944 43 D HN 0.025 nan 8.370 nan 0.000 0.504 44 A N 1.745 124.740 122.820 0.291 0.000 2.309 44 A HA 0.542 4.862 4.320 -0.000 0.000 0.298 44 A C -2.359 175.355 177.584 0.216 0.000 1.165 44 A CA -1.359 50.799 52.037 0.201 0.000 0.821 44 A CB 0.647 19.743 19.000 0.160 0.000 1.102 44 A HN 0.071 nan 8.150 nan 0.000 0.500 45 P HA 0.437 nan 4.420 nan 0.000 0.270 45 P C 0.514 177.736 177.300 -0.130 0.000 1.223 45 P CA 1.169 64.257 63.100 -0.021 0.000 0.785 45 P CB 0.665 32.323 31.700 -0.069 0.000 0.923 46 G N 0.384 109.124 108.800 -0.100 0.000 2.525 46 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.685 46 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.685 46 G C -1.146 173.705 174.900 -0.081 0.000 1.290 46 G CA -0.688 44.310 45.100 -0.170 0.000 0.915 46 G HN 0.703 nan 8.290 nan 0.000 0.548 47 E N 0.571 120.706 120.200 -0.107 0.000 1.996 47 E HA 0.267 4.617 4.350 -0.000 0.000 0.280 47 E C 0.339 176.927 176.600 -0.019 0.000 1.092 47 E CA -0.572 55.811 56.400 -0.029 0.000 0.862 47 E CB -0.125 29.538 29.700 -0.063 0.000 1.066 47 E HN 0.497 nan 8.360 nan 0.000 0.396 48 H N 5.194 124.252 119.070 -0.020 0.000 3.034 48 H HA 0.095 4.651 4.556 -0.000 0.000 0.324 48 H C 0.458 175.813 175.328 0.045 0.000 1.015 48 H CA 0.618 56.679 56.048 0.023 0.000 1.429 48 H CB 0.351 30.135 29.762 0.037 0.000 1.429 48 H HN 0.502 nan 8.280 nan 0.000 0.585 49 I N 0.649 121.306 120.570 0.144 0.000 2.969 49 I HA 0.384 4.554 4.170 -0.000 0.000 0.307 49 I C -1.432 174.786 176.117 0.167 0.000 1.149 49 I CA -1.412 59.984 61.300 0.161 0.000 1.008 49 I CB 2.367 40.503 38.000 0.226 0.000 1.232 49 I HN 0.235 nan 8.210 nan 0.000 0.435 50 L N 4.568 125.876 121.223 0.142 0.000 2.322 50 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 50 L C -1.454 175.477 176.870 0.101 0.000 1.014 50 L CA -0.269 54.613 54.840 0.071 0.000 0.815 50 L CB 1.490 43.578 42.059 0.048 0.000 1.247 50 L HN 0.642 nan 8.230 nan 0.000 0.421 51 L N 6.352 127.616 121.223 0.068 0.000 2.334 51 L HA 0.728 5.068 4.340 -0.000 0.000 0.273 51 L C -0.730 176.063 176.870 -0.128 0.000 1.013 51 L CA -0.822 54.091 54.840 0.122 0.000 0.816 51 L CB 1.799 44.035 42.059 0.295 0.000 1.278 51 L HN 0.622 nan 8.230 nan 0.000 0.431 52 L N 0.429 121.434 121.223 -0.363 0.000 2.568 52 L HA 1.054 5.394 4.340 -0.000 0.000 0.257 52 L C -0.815 175.452 176.870 -1.005 0.000 1.024 52 L CA -0.225 54.133 54.840 -0.802 0.000 0.854 52 L CB 1.475 43.298 42.059 -0.393 0.000 1.460 52 L HN 0.684 nan 8.230 nan 0.000 0.409 53 G N 0.867 108.878 108.800 -1.314 0.000 2.356 53 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 53 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 53 G C -2.088 172.467 174.900 -0.574 0.000 1.423 53 G CA -0.628 44.036 45.100 -0.726 0.000 0.806 53 G HN 0.819 nan 8.290 nan 0.000 0.527 54 Q N -1.284 118.426 119.800 -0.150 0.000 2.378 54 Q HA 0.753 5.093 4.340 -0.000 0.000 0.276 54 Q C -1.006 175.008 176.000 0.023 0.000 1.083 54 Q CA -1.088 54.659 55.803 -0.093 0.000 0.856 54 Q CB 3.063 31.699 28.738 -0.170 0.000 1.383 54 Q HN 0.377 nan 8.270 nan 0.000 0.458 55 V N 1.364 121.206 119.914 -0.121 0.000 2.540 55 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 55 V C -1.441 174.512 176.094 -0.235 0.000 1.035 55 V CA -0.747 61.546 62.300 -0.011 0.000 0.873 55 V CB 0.969 32.838 31.823 0.077 0.000 0.992 55 V HN 0.598 nan 8.190 nan 0.000 0.428 56 Y N 1.971 122.293 120.300 0.037 0.000 2.524 56 Y HA 0.583 5.133 4.550 -0.000 0.000 0.344 56 Y C 0.286 176.199 175.900 0.021 0.000 1.012 56 Y CA -1.224 56.889 58.100 0.022 0.000 1.068 56 Y CB 1.468 39.923 38.460 -0.007 0.000 1.249 56 Y HN 0.827 nan 8.280 nan 0.000 0.468 57 D N -0.401 120.092 120.400 0.156 0.000 2.478 57 D HA 0.224 4.864 4.640 -0.000 0.000 0.269 57 D C 1.320 177.659 176.300 0.064 0.000 1.232 57 D CA -0.484 53.571 54.000 0.091 0.000 1.059 57 D CB 0.448 41.295 40.800 0.079 0.000 1.104 57 D HN 0.664 nan 8.370 nan 0.000 0.566 58 G N -1.188 107.631 108.800 0.031 0.000 2.679 58 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 58 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 58 G C 0.856 175.733 174.900 -0.039 0.000 1.137 58 G CA 0.017 45.120 45.100 0.004 0.000 0.787 58 G HN 0.428 nan 8.290 nan 0.000 0.534 59 N N 0.110 118.761 118.700 -0.082 0.000 2.236 59 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 59 N C 1.657 176.912 175.510 -0.424 0.000 1.114 59 N CA 0.773 53.689 53.050 -0.223 0.000 0.859 59 N CB 0.682 39.051 38.487 -0.197 0.000 0.982 59 N HN 0.334 nan 8.380 nan 0.000 0.493 60 G N 0.633 109.301 108.800 -0.221 0.000 2.159 60 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 60 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 60 G C -0.314 174.621 174.900 0.058 0.000 0.977 60 G CA 0.058 45.100 45.100 -0.098 0.000 0.652 60 G HN 0.539 nan 8.290 nan 0.000 0.531 61 H N -0.517 118.664 119.070 0.184 0.000 2.511 61 H HA 0.599 5.155 4.556 -0.000 0.000 0.346 61 H C 1.075 176.436 175.328 0.054 0.000 1.128 61 H CA -0.906 55.218 56.048 0.127 0.000 1.342 61 H CB 1.083 30.891 29.762 0.075 0.000 1.470 61 H HN 0.169 nan 8.280 nan 0.000 0.546 62 L N 2.260 123.529 121.223 0.076 0.000 2.461 62 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 62 L C -0.251 176.563 176.870 -0.094 0.000 1.197 62 L CA -0.290 54.441 54.840 -0.183 0.000 0.836 62 L CB 0.621 42.571 42.059 -0.181 0.000 1.105 62 L HN 0.384 nan 8.230 nan 0.000 0.477 63 V N 4.249 124.076 119.914 -0.144 0.000 2.328 63 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 63 V C 0.644 176.656 176.094 -0.136 0.000 1.021 63 V CA -0.304 61.941 62.300 -0.091 0.000 0.838 63 V CB 1.122 32.921 31.823 -0.040 0.000 0.999 63 V HN 0.697 nan 8.190 nan 0.000 0.447 64 R N 2.390 122.735 120.500 -0.258 0.000 2.552 64 R HA 0.200 4.540 4.340 -0.000 0.000 0.314 64 R C -0.221 175.863 176.300 -0.360 0.000 1.041 64 R CA 0.066 55.925 56.100 -0.402 0.000 1.076 64 R CB 0.214 29.987 30.300 -0.878 0.000 1.290 64 R HN 0.856 nan 8.270 nan 0.000 0.563 65 D N -1.330 118.987 120.400 -0.139 0.000 2.692 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.290 65 D C -0.005 176.318 176.300 0.038 0.000 1.455 65 D CA -0.398 53.603 54.000 0.001 0.000 0.796 65 D CB 0.084 40.840 40.800 -0.072 0.000 1.131 65 D HN -0.029 nan 8.370 nan 0.000 0.467 66 S N -0.190 115.588 115.700 0.130 0.000 2.632 66 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 66 S C -0.488 174.313 174.600 0.335 0.000 1.260 66 S CA -0.802 57.498 58.200 0.167 0.000 1.010 66 S CB 1.147 64.410 63.200 0.105 0.000 0.965 66 S HN 0.219 nan 8.310 nan 0.000 0.534 67 F N 1.906 121.940 119.950 0.140 0.000 2.557 67 F HA 0.717 5.244 4.527 -0.000 0.000 0.316 67 F C -1.980 173.914 175.800 0.157 0.000 1.141 67 F CA -1.111 56.990 58.000 0.169 0.000 0.922 67 F CB 1.128 40.195 39.000 0.112 0.000 1.194 67 F HN 0.569 nan 8.300 nan 0.000 0.443 68 L N 5.102 125.899 121.223 -0.709 0.000 2.354 68 L HA 0.585 4.924 4.340 -0.000 0.000 0.269 68 L C -0.947 175.438 176.870 -0.809 0.000 1.005 68 L CA -0.499 53.970 54.840 -0.619 0.000 0.819 68 L CB 2.270 43.950 42.059 -0.631 0.000 1.311 68 L HN 0.560 nan 8.230 nan 0.000 0.423 69 E N 1.633 121.566 120.200 -0.444 0.000 2.248 69 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 69 E C -1.290 175.177 176.600 -0.221 0.000 0.877 69 E CA -0.904 55.274 56.400 -0.370 0.000 0.759 69 E CB 3.026 32.660 29.700 -0.110 0.000 1.182 69 E HN 0.381 nan 8.360 nan 0.000 0.418 70 V N -0.603 119.125 119.914 -0.310 0.000 2.914 70 V HA 0.687 4.806 4.120 -0.000 0.000 0.314 70 V C -1.227 174.963 176.094 0.160 0.000 1.084 70 V CA -0.788 61.462 62.300 -0.084 0.000 0.963 70 V CB 2.312 34.031 31.823 -0.173 0.000 1.025 70 V HN 0.857 nan 8.190 nan 0.000 0.432 71 W N 5.333 126.675 121.300 0.069 0.000 3.132 71 W HA 0.661 5.321 4.660 0.000 0.000 0.337 71 W C -1.550 175.120 176.519 0.251 0.000 1.082 71 W CA -0.401 57.080 57.345 0.227 0.000 1.242 71 W CB 2.104 31.739 29.460 0.292 0.000 1.354 71 W HN 1.051 nan 8.180 nan 0.000 0.461 72 Q N 3.734 123.429 119.800 -0.176 0.000 2.511 72 Q HA 0.790 5.130 4.340 -0.000 0.000 0.289 72 Q C -1.407 174.166 176.000 -0.712 0.000 1.021 72 Q CA -0.985 54.634 55.803 -0.306 0.000 0.785 72 Q CB 2.021 30.666 28.738 -0.154 0.000 1.472 72 Q HN 0.368 nan 8.270 nan 0.000 0.411 73 A N 1.112 123.323 122.820 -1.014 0.000 2.287 73 A HA 0.493 4.813 4.320 -0.000 0.000 0.273 73 A C -0.414 176.871 177.584 -0.499 0.000 1.091 73 A CA -0.036 51.380 52.037 -1.034 0.000 0.817 73 A CB 0.137 18.542 19.000 -0.992 0.000 1.069 73 A HN 0.859 nan 8.150 nan 0.000 0.492 74 D N -0.049 120.064 120.400 -0.477 0.000 2.414 74 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 74 D C 1.067 177.006 176.300 -0.601 0.000 1.252 74 D CA 0.142 53.640 54.000 -0.838 0.000 0.999 74 D CB 0.380 40.757 40.800 -0.706 0.000 1.093 74 D HN 0.465 nan 8.370 nan 0.000 0.515 75 A N -0.149 122.315 122.820 -0.594 0.000 2.131 75 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 75 A C 1.390 178.805 177.584 -0.283 0.000 1.158 75 A CA 1.032 52.834 52.037 -0.392 0.000 0.665 75 A CB -0.723 18.066 19.000 -0.352 0.000 0.795 75 A HN 0.547 nan 8.150 nan 0.000 0.460 76 N N -0.700 117.838 118.700 -0.269 0.000 2.270 76 N HA 0.170 4.910 4.740 -0.000 0.000 0.198 76 N C 0.964 176.365 175.510 -0.182 0.000 1.117 76 N CA 0.874 53.811 53.050 -0.188 0.000 0.845 76 N CB 0.386 38.782 38.487 -0.152 0.000 0.980 76 N HN 0.594 nan 8.380 nan 0.000 0.486 77 G N 1.158 109.812 108.800 -0.244 0.000 2.182 77 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.248 77 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.248 77 G C -0.371 174.383 174.900 -0.244 0.000 1.042 77 G CA -0.106 44.846 45.100 -0.246 0.000 0.775 77 G HN 0.387 nan 8.290 nan 0.000 0.501 78 E N -0.885 119.148 120.200 -0.278 0.000 2.199 78 E HA 0.501 4.850 4.350 -0.000 0.000 0.269 78 E C -0.910 175.521 176.600 -0.282 0.000 0.899 78 E CA -0.957 55.328 56.400 -0.192 0.000 0.772 78 E CB 1.307 30.951 29.700 -0.093 0.000 1.155 78 E HN 0.245 nan 8.360 nan 0.000 0.408 79 Y N 1.944 122.191 120.300 -0.089 0.000 2.383 79 Y HA 0.073 4.623 4.550 0.000 0.000 0.344 79 Y C 0.258 176.147 175.900 -0.019 0.000 0.986 79 Y CA -0.409 57.596 58.100 -0.158 0.000 1.175 79 Y CB 0.877 39.262 38.460 -0.124 0.000 1.152 79 Y HN 0.197 nan 8.280 nan 0.000 0.511 80 Q N 4.186 124.041 119.800 0.092 0.000 2.456 80 Q HA 0.061 4.401 4.340 -0.000 0.000 0.234 80 Q C 0.435 176.611 176.000 0.293 0.000 1.061 80 Q CA -0.203 55.700 55.803 0.166 0.000 0.896 80 Q CB 0.780 29.610 28.738 0.154 0.000 1.233 80 Q HN 0.831 nan 8.270 nan 0.000 0.506 81 D N 0.524 121.148 120.400 0.374 0.000 2.289 81 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 81 D C 0.160 176.633 176.300 0.288 0.000 0.966 81 D CA 0.088 54.361 54.000 0.455 0.000 0.868 81 D CB 0.335 41.367 40.800 0.387 0.000 0.943 81 D HN 0.276 nan 8.370 nan 0.000 0.514 82 A N 0.847 123.789 122.820 0.205 0.000 2.671 82 A HA 0.174 4.494 4.320 -0.000 0.000 0.306 82 A C -0.787 176.894 177.584 0.163 0.000 1.473 82 A CA -0.522 51.608 52.037 0.154 0.000 1.155 82 A CB -1.143 17.919 19.000 0.103 0.000 1.123 82 A HN 0.284 nan 8.150 nan 0.000 0.545 83 Y N 3.484 123.841 120.300 0.096 0.000 2.569 83 Y HA 0.264 4.814 4.550 -0.000 0.000 0.332 83 Y C 0.199 176.145 175.900 0.076 0.000 1.120 83 Y CA 0.798 58.958 58.100 0.100 0.000 1.416 83 Y CB 0.268 38.791 38.460 0.105 0.000 1.210 83 Y HN 0.698 nan 8.280 nan 0.000 0.528 84 N N 5.693 124.200 118.700 -0.323 0.000 2.406 84 N HA 0.156 4.896 4.740 -0.000 0.000 0.283 84 N C -0.161 175.197 175.510 -0.252 0.000 1.074 84 N CA -0.517 52.450 53.050 -0.139 0.000 0.916 84 N CB 1.332 39.795 38.487 -0.040 0.000 1.639 84 N HN 0.814 nan 8.380 nan 0.000 0.485 85 L N 1.796 122.968 121.223 -0.086 0.000 2.362 85 L HA 0.000 4.340 4.340 -0.000 0.000 0.219 85 L C 1.465 178.313 176.870 -0.036 0.000 1.134 85 L CA 1.011 55.823 54.840 -0.046 0.000 0.807 85 L CB 0.059 42.161 42.059 0.071 0.000 0.927 85 L HN 0.610 nan 8.230 nan 0.000 0.447 86 E N -0.402 119.780 120.200 -0.029 0.000 2.299 86 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 86 E C 0.364 176.952 176.600 -0.019 0.000 0.998 86 E CA -0.163 56.230 56.400 -0.011 0.000 0.851 86 E CB 0.225 29.926 29.700 0.001 0.000 0.795 86 E HN 0.459 nan 8.360 nan 0.000 0.492 87 N N 0.338 119.008 118.700 -0.050 0.000 2.381 87 N HA -0.032 4.708 4.740 -0.000 0.000 0.241 87 N C 0.515 176.022 175.510 -0.005 0.000 1.279 87 N CA 0.399 53.430 53.050 -0.031 0.000 0.896 87 N CB 0.750 39.200 38.487 -0.062 0.000 1.118 87 N HN 0.033 nan 8.380 nan 0.000 0.438 88 A N 0.481 123.328 122.820 0.044 0.000 2.021 88 A HA 0.058 4.377 4.320 -0.000 0.000 0.216 88 A C 0.273 177.951 177.584 0.156 0.000 1.163 88 A CA 0.842 52.932 52.037 0.089 0.000 0.676 88 A CB -0.102 18.954 19.000 0.093 0.000 0.818 88 A HN 0.553 nan 8.150 nan 0.000 0.453 89 F N 0.186 120.110 119.950 -0.043 0.000 2.561 89 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 89 F C -1.480 174.279 175.800 -0.069 0.000 1.126 89 F CA -1.372 56.593 58.000 -0.059 0.000 0.918 89 F CB 1.512 40.462 39.000 -0.083 0.000 1.199 89 F HN -0.043 nan 8.300 nan 0.000 0.444 90 N N 3.282 121.454 118.700 -0.881 0.000 2.314 90 N HA 0.205 4.945 4.740 -0.000 0.000 0.294 90 N C -0.073 174.903 175.510 -0.889 0.000 1.029 90 N CA -0.392 52.302 53.050 -0.593 0.000 0.845 90 N CB 2.196 40.413 38.487 -0.451 0.000 1.321 90 N HN 0.562 nan 8.380 nan 0.000 0.481 91 S N 0.667 116.156 115.700 -0.351 0.000 2.453 91 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 91 S C 0.287 174.964 174.600 0.129 0.000 1.005 91 S CA 0.631 58.682 58.200 -0.247 0.000 0.949 91 S CB -0.076 62.874 63.200 -0.416 0.000 0.774 91 S HN 0.540 nan 8.310 nan 0.000 0.510 92 F N 0.711 120.830 119.950 0.281 0.000 2.480 92 F HA 0.685 5.211 4.527 -0.000 0.000 0.329 92 F C 0.240 176.191 175.800 0.251 0.000 1.091 92 F CA -0.358 57.890 58.000 0.414 0.000 0.972 92 F CB 1.413 40.724 39.000 0.518 0.000 1.150 92 F HN 0.013 nan 8.300 nan 0.000 0.467 93 G N 3.929 112.310 108.800 -0.698 0.000 2.649 93 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 93 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 93 G C -2.085 172.356 174.900 -0.766 0.000 1.426 93 G CA -1.031 43.771 45.100 -0.497 0.000 0.794 93 G HN 0.657 nan 8.290 nan 0.000 0.483 94 R N -0.994 119.228 120.500 -0.463 0.000 2.795 94 R HA 0.881 5.221 4.340 -0.000 0.000 0.275 94 R C -0.420 175.471 176.300 -0.682 0.000 0.981 94 R CA -0.460 55.380 56.100 -0.433 0.000 0.917 94 R CB 2.357 32.707 30.300 0.084 0.000 1.202 94 R HN 0.764 nan 8.270 nan 0.000 0.469 95 T N -0.603 113.547 114.554 -0.673 0.000 2.731 95 T HA 0.886 5.236 4.350 -0.000 0.000 0.300 95 T C -1.805 172.777 174.700 -0.197 0.000 1.283 95 T CA 0.037 61.684 62.100 -0.756 0.000 1.005 95 T CB 1.416 69.969 68.868 -0.525 0.000 1.420 95 T HN 0.681 nan 8.240 nan 0.000 0.503 96 A N 0.673 123.548 122.820 0.091 0.000 2.540 96 A HA 0.835 5.154 4.320 -0.000 0.000 0.291 96 A C -0.613 177.147 177.584 0.293 0.000 1.083 96 A CA -0.111 52.115 52.037 0.315 0.000 0.650 96 A CB 1.036 20.371 19.000 0.558 0.000 1.292 96 A HN 1.390 nan 8.150 nan 0.000 0.435 97 T N -1.391 113.330 114.554 0.278 0.000 2.893 97 T HA 0.853 5.202 4.350 -0.000 0.000 0.291 97 T C -0.195 174.570 174.700 0.109 0.000 1.028 97 T CA 0.284 62.493 62.100 0.182 0.000 0.995 97 T CB 1.550 70.513 68.868 0.159 0.000 1.051 97 T HN 2.259 nan 8.240 nan 0.000 0.470 98 T N -0.280 114.283 114.554 0.015 0.000 2.778 98 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 98 T C 0.238 174.874 174.700 -0.107 0.000 1.144 98 T CA -0.880 61.200 62.100 -0.033 0.000 1.010 98 T CB 0.717 69.586 68.868 0.003 0.000 1.325 98 T HN 0.320 nan 8.240 nan 0.000 0.515 99 F N 0.988 120.992 119.950 0.089 0.000 2.171 99 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 99 F C 2.165 177.995 175.800 0.051 0.000 1.090 99 F CA 1.341 59.380 58.000 0.064 0.000 1.293 99 F CB -0.365 38.671 39.000 0.061 0.000 1.013 99 F HN 0.541 nan 8.300 nan 0.000 0.486 100 D N -0.306 120.205 120.400 0.186 0.000 2.183 100 D HA 0.114 4.754 4.640 -0.000 0.000 0.203 100 D C 0.647 176.997 176.300 0.083 0.000 0.969 100 D CA 1.079 55.152 54.000 0.121 0.000 0.842 100 D CB -0.030 40.831 40.800 0.101 0.000 0.957 100 D HN 0.149 nan 8.370 nan 0.000 0.484 101 A N -0.287 122.572 122.820 0.064 0.000 2.547 101 A HA 0.555 4.875 4.320 -0.000 0.000 0.279 101 A C 1.004 178.605 177.584 0.028 0.000 1.088 101 A CA -0.273 51.794 52.037 0.050 0.000 0.796 101 A CB 1.336 20.379 19.000 0.073 0.000 1.308 101 A HN 0.032 nan 8.150 nan 0.000 0.415 102 G N 0.687 109.487 108.800 -0.001 0.000 2.598 102 G HA2 0.131 4.091 3.960 -0.000 0.000 0.215 102 G HA3 0.131 4.091 3.960 -0.000 0.000 0.215 102 G C 0.442 175.320 174.900 -0.035 0.000 1.131 102 G CA 0.709 45.787 45.100 -0.038 0.000 0.785 102 G HN 0.669 nan 8.290 nan 0.000 0.539 103 E N 0.306 120.489 120.200 -0.028 0.000 2.183 103 E HA 0.389 4.739 4.350 -0.000 0.000 0.271 103 E C -0.223 176.359 176.600 -0.030 0.000 0.919 103 E CA -1.239 55.098 56.400 -0.105 0.000 0.781 103 E CB 1.168 30.787 29.700 -0.136 0.000 1.140 103 E HN 0.345 nan 8.360 nan 0.000 0.402 104 W N 2.483 123.779 121.300 -0.005 0.000 2.415 104 W HA 0.621 5.281 4.660 0.000 0.000 0.355 104 W C -0.761 175.732 176.519 -0.044 0.000 1.161 104 W CA -0.810 56.522 57.345 -0.022 0.000 1.315 104 W CB 0.571 30.007 29.460 -0.040 0.000 1.261 104 W HN 0.506 nan 8.180 nan 0.000 0.636 105 T N -0.220 114.475 114.554 0.235 0.000 2.900 105 T HA 0.678 5.028 4.350 -0.000 0.000 0.303 105 T C -1.767 172.955 174.700 0.035 0.000 1.142 105 T CA -0.798 61.326 62.100 0.039 0.000 1.007 105 T CB 2.157 70.979 68.868 -0.076 0.000 1.156 105 T HN 0.463 nan 8.240 nan 0.000 0.490 106 L N 1.693 122.859 121.223 -0.095 0.000 2.482 106 L HA 0.499 4.839 4.340 -0.000 0.000 0.263 106 L C -1.438 175.243 176.870 -0.315 0.000 0.957 106 L CA -0.475 54.270 54.840 -0.157 0.000 0.836 106 L CB 2.110 44.203 42.059 0.056 0.000 1.324 106 L HN 0.877 nan 8.230 nan 0.000 0.406 107 H N 3.050 122.156 119.070 0.060 0.000 2.595 107 H HA 0.627 5.183 4.556 -0.000 0.000 0.313 107 H C -0.464 174.917 175.328 0.088 0.000 1.023 107 H CA -0.180 55.921 56.048 0.089 0.000 1.218 107 H CB 1.806 31.623 29.762 0.091 0.000 1.403 107 H HN 0.631 nan 8.280 nan 0.000 0.477 108 T N 1.502 116.159 114.554 0.172 0.000 2.612 108 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 108 T C -0.865 173.866 174.700 0.051 0.000 1.148 108 T CA -0.408 61.788 62.100 0.160 0.000 1.077 108 T CB 1.031 69.991 68.868 0.154 0.000 1.591 108 T HN 0.335 nan 8.240 nan 0.000 0.479 109 V N 0.348 120.266 119.914 0.006 0.000 2.881 109 V HA 0.756 4.876 4.120 -0.000 0.000 0.316 109 V C -0.224 175.766 176.094 -0.173 0.000 1.070 109 V CA -1.090 61.080 62.300 -0.217 0.000 0.976 109 V CB 1.377 32.923 31.823 -0.462 0.000 1.038 109 V HN 0.972 nan 8.190 nan 0.000 0.446 110 K N 3.668 123.917 120.400 -0.252 0.000 2.339 110 K HA 0.422 4.742 4.320 -0.000 0.000 0.286 110 K C -2.369 174.027 176.600 -0.341 0.000 1.050 110 K CA -1.622 54.439 56.287 -0.377 0.000 0.956 110 K CB 0.885 33.097 32.500 -0.480 0.000 0.990 110 K HN 0.686 nan 8.250 nan 0.000 0.475 111 P HA 0.064 nan 4.420 nan 0.000 0.271 111 P C -0.166 176.966 177.300 -0.279 0.000 1.218 111 P CA -0.286 62.638 63.100 -0.294 0.000 0.780 111 P CB 1.001 32.541 31.700 -0.267 0.000 0.901 112 G N 1.223 109.844 108.800 -0.299 0.000 2.580 112 G HA2 0.365 4.325 3.960 -0.000 0.000 0.278 112 G HA3 0.365 4.325 3.960 -0.000 0.000 0.278 112 G C -0.531 174.253 174.900 -0.193 0.000 1.212 112 G CA -0.579 44.385 45.100 -0.227 0.000 0.939 112 G HN 0.369 nan 8.290 nan 0.000 0.513 113 V N 0.334 120.176 119.914 -0.120 0.000 2.530 113 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 113 V C 0.611 176.676 176.094 -0.048 0.000 1.048 113 V CA -0.261 62.004 62.300 -0.058 0.000 0.997 113 V CB 0.917 32.727 31.823 -0.022 0.000 0.987 113 V HN 0.691 nan 8.190 nan 0.000 0.477 114 V N 2.726 122.643 119.914 0.005 0.000 2.864 114 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 114 V C -0.380 175.759 176.094 0.075 0.000 1.073 114 V CA -1.096 61.232 62.300 0.048 0.000 0.956 114 V CB 2.197 34.084 31.823 0.108 0.000 1.023 114 V HN 0.694 nan 8.190 nan 0.000 0.435 115 N N 2.706 121.442 118.700 0.059 0.000 2.492 115 N HA 0.418 5.158 4.740 -0.000 0.000 0.289 115 N C -0.217 175.317 175.510 0.040 0.000 1.133 115 N CA -0.396 52.680 53.050 0.043 0.000 0.961 115 N CB 1.227 39.731 38.487 0.029 0.000 1.186 115 N HN 1.047 nan 8.380 nan 0.000 0.493 116 N N -0.185 118.527 118.700 0.020 0.000 2.366 116 N HA 0.221 4.961 4.740 -0.000 0.000 0.277 116 N C 0.807 176.317 175.510 -0.001 0.000 1.275 116 N CA -0.268 52.780 53.050 -0.002 0.000 0.964 116 N CB -0.184 38.289 38.487 -0.023 0.000 1.167 116 N HN 0.410 nan 8.380 nan 0.000 0.568 117 A N -0.690 122.123 122.820 -0.012 0.000 1.940 117 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 117 A C 2.007 179.590 177.584 -0.003 0.000 1.176 117 A CA 2.109 54.141 52.037 -0.007 0.000 0.631 117 A CB -1.498 17.494 19.000 -0.013 0.000 0.814 117 A HN 0.888 nan 8.150 nan 0.000 0.446 118 A N -1.829 120.988 122.820 -0.004 0.000 2.235 118 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 118 A C 1.771 179.356 177.584 0.002 0.000 1.172 118 A CA 1.214 53.250 52.037 -0.001 0.000 0.786 118 A CB -1.054 17.943 19.000 -0.003 0.000 0.804 118 A HN 1.930 nan 8.150 nan 0.000 0.479 119 G N -1.826 106.977 108.800 0.005 0.000 2.141 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 119 G C 0.110 175.015 174.900 0.008 0.000 0.982 119 G CA 0.136 45.241 45.100 0.007 0.000 0.662 119 G HN 0.802 nan 8.290 nan 0.000 0.527 120 V N 1.901 121.819 119.914 0.007 0.000 2.465 120 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 120 V C -1.646 174.459 176.094 0.018 0.000 1.045 120 V CA -1.709 60.597 62.300 0.009 0.000 0.938 120 V CB 1.613 33.439 31.823 0.004 0.000 0.986 120 V HN 0.121 nan 8.190 nan 0.000 0.467 121 P HA 0.257 nan 4.420 nan 0.000 0.271 121 P C -0.457 176.875 177.300 0.053 0.000 1.216 121 P CA -0.025 63.097 63.100 0.036 0.000 0.771 121 P CB 0.490 32.207 31.700 0.029 0.000 0.864 122 M N 1.882 121.534 119.600 0.086 0.000 2.444 122 M HA 0.537 5.017 4.480 -0.000 0.000 0.319 122 M C 0.577 176.996 176.300 0.199 0.000 1.183 122 M CA -0.781 54.595 55.300 0.126 0.000 1.032 122 M CB 1.540 34.212 32.600 0.120 0.000 1.569 122 M HN 0.312 nan 8.290 nan 0.000 0.468 123 A N 2.273 125.270 122.820 0.294 0.000 2.332 123 A HA 0.511 4.830 4.320 -0.000 0.000 0.258 123 A C -2.470 175.316 177.584 0.337 0.000 1.087 123 A CA -1.359 50.867 52.037 0.314 0.000 0.802 123 A CB -0.682 18.553 19.000 0.391 0.000 1.042 123 A HN 0.437 nan 8.150 nan 0.000 0.489 124 P HA 0.112 nan 4.420 nan 0.000 0.261 124 P C -0.656 176.671 177.300 0.044 0.000 1.183 124 P CA 1.078 64.231 63.100 0.088 0.000 0.761 124 P CB 0.144 31.902 31.700 0.097 0.000 0.785 125 H N 2.090 121.050 119.070 -0.183 0.000 3.017 125 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 125 H C -1.315 173.843 175.328 -0.282 0.000 1.286 125 H CA -1.042 54.711 56.048 -0.492 0.000 1.120 125 H CB 0.936 30.119 29.762 -0.965 0.000 1.860 125 H HN 0.149 nan 8.280 nan 0.000 0.542 126 I N 2.081 122.475 120.570 -0.294 0.000 2.406 126 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 126 I C -0.450 175.643 176.117 -0.041 0.000 0.999 126 I CA -0.886 60.318 61.300 -0.160 0.000 1.124 126 I CB 1.741 39.643 38.000 -0.164 0.000 1.289 126 I HN 0.382 nan 8.210 nan 0.000 0.441 127 N N 7.476 126.243 118.700 0.111 0.000 2.444 127 N HA 0.521 5.261 4.740 -0.000 0.000 0.271 127 N C -0.701 174.920 175.510 0.185 0.000 1.069 127 N CA -0.110 53.067 53.050 0.212 0.000 0.965 127 N CB 2.165 40.854 38.487 0.337 0.000 1.092 127 N HN 0.459 nan 8.380 nan 0.000 0.476 128 I N 0.777 121.465 120.570 0.195 0.000 2.509 128 I HA 0.236 4.405 4.170 -0.000 0.000 0.293 128 I C -0.171 176.069 176.117 0.205 0.000 1.020 128 I CA -0.606 60.773 61.300 0.131 0.000 1.088 128 I CB 1.945 39.988 38.000 0.072 0.000 1.267 128 I HN 0.210 nan 8.210 nan 0.000 0.430 129 S N 5.798 121.566 115.700 0.114 0.000 2.519 129 S HA 0.574 5.044 4.470 -0.000 0.000 0.309 129 S C -0.873 173.641 174.600 -0.143 0.000 1.100 129 S CA -0.451 57.754 58.200 0.009 0.000 1.059 129 S CB 1.696 64.970 63.200 0.125 0.000 1.008 129 S HN 0.390 nan 8.310 nan 0.000 0.478 130 L N 4.328 125.367 121.223 -0.305 0.000 2.313 130 L HA 0.778 5.118 4.340 -0.000 0.000 0.283 130 L C -1.811 174.824 176.870 -0.391 0.000 1.013 130 L CA -0.209 54.497 54.840 -0.223 0.000 0.816 130 L CB 0.296 42.291 42.059 -0.107 0.000 1.236 130 L HN 0.502 nan 8.230 nan 0.000 0.419 131 F N 4.181 124.148 119.950 0.027 0.000 2.546 131 F HA 0.944 5.470 4.527 -0.001 0.000 0.320 131 F C 0.276 176.111 175.800 0.059 0.000 1.076 131 F CA -0.131 57.917 58.000 0.080 0.000 0.928 131 F CB 2.083 41.205 39.000 0.203 0.000 1.189 131 F HN 0.769 nan 8.300 nan 0.000 0.465 132 A N 1.616 124.545 122.820 0.181 0.000 2.549 132 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 132 A C -1.093 176.503 177.584 0.021 0.000 1.034 132 A CA -1.282 50.799 52.037 0.073 0.000 0.655 132 A CB 1.156 20.182 19.000 0.044 0.000 1.299 132 A HN 0.870 nan 8.150 nan 0.000 0.427 133 R N 0.534 121.020 120.500 -0.023 0.000 2.698 133 R HA 0.444 4.783 4.340 -0.000 0.000 0.266 133 R C 0.964 177.252 176.300 -0.021 0.000 1.026 133 R CA 0.814 56.892 56.100 -0.037 0.000 1.102 133 R CB 0.158 30.417 30.300 -0.067 0.000 0.978 133 R HN 2.568 nan 8.270 nan 0.000 0.436 134 G N 2.182 110.970 108.800 -0.021 0.000 2.284 134 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.247 134 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.247 134 G C 0.156 175.036 174.900 -0.034 0.000 1.012 134 G CA 0.194 45.281 45.100 -0.021 0.000 0.618 134 G HN 0.593 nan 8.290 nan 0.000 0.521 135 I N 2.245 122.794 120.570 -0.035 0.000 2.306 135 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 135 I C 1.071 177.167 176.117 -0.035 0.000 1.036 135 I CA -0.923 60.340 61.300 -0.063 0.000 1.221 135 I CB 1.141 39.085 38.000 -0.093 0.000 1.385 135 I HN -0.013 nan 8.210 nan 0.000 0.472 136 N N 5.435 124.107 118.700 -0.048 0.000 2.142 136 N HA 0.024 4.763 4.740 -0.000 0.000 0.186 136 N C 0.352 175.851 175.510 -0.018 0.000 1.023 136 N CA 1.338 54.371 53.050 -0.027 0.000 0.852 136 N CB 0.552 39.019 38.487 -0.034 0.000 0.998 136 N HN 0.509 nan 8.380 nan 0.000 0.424 137 I N 1.727 122.251 120.570 -0.076 0.000 2.533 137 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 137 I C -0.302 175.662 176.117 -0.255 0.000 1.056 137 I CA -0.896 60.339 61.300 -0.108 0.000 1.057 137 I CB 1.418 39.332 38.000 -0.144 0.000 1.240 137 I HN 0.152 nan 8.210 nan 0.000 0.423 138 H N 6.726 125.582 119.070 -0.357 0.000 2.929 138 H HA 0.192 4.748 4.556 -0.000 0.000 0.358 138 H C -1.249 173.692 175.328 -0.645 0.000 1.111 138 H CA -0.255 55.384 56.048 -0.681 0.000 1.409 138 H CB 0.427 29.342 29.762 -1.412 0.000 1.373 138 H HN 0.474 nan 8.280 nan 0.000 0.610 139 L N 3.139 124.000 121.223 -0.603 0.000 2.289 139 L HA 0.233 4.573 4.340 -0.000 0.000 0.285 139 L C 0.398 177.084 176.870 -0.306 0.000 1.049 139 L CA -0.550 53.961 54.840 -0.547 0.000 0.804 139 L CB 0.815 42.365 42.059 -0.848 0.000 1.195 139 L HN 0.550 nan 8.230 nan 0.000 0.428 140 H N 1.538 120.639 119.070 0.052 0.000 2.459 140 H HA 0.479 5.034 4.556 -0.000 0.000 0.332 140 H C -0.378 175.235 175.328 0.476 0.000 1.094 140 H CA -0.174 56.040 56.048 0.276 0.000 1.224 140 H CB 2.337 32.293 29.762 0.324 0.000 1.449 140 H HN 0.532 nan 8.280 nan 0.000 0.484 141 T N 2.132 117.040 114.554 0.590 0.000 2.754 141 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 141 T C -0.949 174.038 174.700 0.478 0.000 1.205 141 T CA -0.766 61.629 62.100 0.492 0.000 1.009 141 T CB 1.885 70.924 68.868 0.285 0.000 1.368 141 T HN 0.616 nan 8.240 nan 0.000 0.509 142 R N 0.901 121.648 120.500 0.411 0.000 2.673 142 R HA 0.607 4.947 4.340 -0.000 0.000 0.281 142 R C -1.350 174.875 176.300 -0.126 0.000 0.991 142 R CA -0.812 55.380 56.100 0.153 0.000 0.896 142 R CB 2.126 32.511 30.300 0.142 0.000 1.201 142 R HN 0.534 nan 8.270 nan 0.000 0.457 143 L N 3.068 124.014 121.223 -0.461 0.000 2.287 143 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 143 L C -1.474 174.919 176.870 -0.794 0.000 1.022 143 L CA -0.506 53.801 54.840 -0.888 0.000 0.814 143 L CB 0.565 41.999 42.059 -1.042 0.000 1.217 143 L HN 0.566 nan 8.230 nan 0.000 0.420 144 Y N 3.503 123.434 120.300 -0.616 0.000 2.567 144 Y HA 0.534 5.084 4.550 -0.000 0.000 0.333 144 Y C -0.606 174.872 175.900 -0.704 0.000 1.106 144 Y CA -0.343 57.446 58.100 -0.519 0.000 1.157 144 Y CB 1.735 40.091 38.460 -0.173 0.000 1.277 144 Y HN 0.371 nan 8.280 nan 0.000 0.490 145 F N 1.037 120.986 119.950 -0.002 0.000 2.436 145 F HA 0.197 4.724 4.527 -0.000 0.000 0.340 145 F C 1.041 176.867 175.800 0.043 0.000 1.113 145 F CA -1.238 56.684 58.000 -0.129 0.000 1.022 145 F CB 0.995 39.805 39.000 -0.316 0.000 1.128 145 F HN 0.560 nan 8.300 nan 0.000 0.466 146 D N 0.356 120.920 120.400 0.274 0.000 2.350 146 D HA -0.175 4.465 4.640 -0.000 0.000 0.216 146 D C 0.814 177.238 176.300 0.208 0.000 0.968 146 D CA 0.933 55.064 54.000 0.218 0.000 0.894 146 D CB -0.460 40.459 40.800 0.199 0.000 0.909 146 D HN 0.576 nan 8.370 nan 0.000 0.520 147 D N -0.176 120.383 120.400 0.266 0.000 2.325 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 147 D C 0.180 176.563 176.300 0.139 0.000 1.096 147 D CA -0.043 54.071 54.000 0.190 0.000 0.844 147 D CB -0.225 40.702 40.800 0.211 0.000 0.925 147 D HN 0.152 nan 8.370 nan 0.000 0.513 148 E N 0.240 120.532 120.200 0.153 0.000 3.385 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.206 148 E C 0.942 177.602 176.600 0.099 0.000 0.997 148 E CA -0.288 56.184 56.400 0.119 0.000 1.278 148 E CB 1.045 30.837 29.700 0.153 0.000 1.165 148 E HN 0.263 nan 8.360 nan 0.000 0.452 149 A N 0.782 123.649 122.820 0.078 0.000 1.927 149 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 149 A C 2.134 179.738 177.584 0.034 0.000 1.185 149 A CA 1.611 53.678 52.037 0.050 0.000 0.639 149 A CB -0.215 18.811 19.000 0.043 0.000 0.820 149 A HN 0.267 nan 8.150 nan 0.000 0.451 150 Q N -1.236 118.586 119.800 0.035 0.000 2.079 150 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 150 Q C 2.471 178.488 176.000 0.029 0.000 0.974 150 Q CA 1.292 57.110 55.803 0.025 0.000 0.840 150 Q CB -0.310 28.442 28.738 0.022 0.000 0.898 150 Q HN 0.709 nan 8.270 nan 0.000 0.430 151 A N 1.250 124.098 122.820 0.046 0.000 1.898 151 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 151 A C 1.685 179.300 177.584 0.052 0.000 1.181 151 A CA 1.444 53.516 52.037 0.059 0.000 0.620 151 A CB -0.473 18.579 19.000 0.087 0.000 0.819 151 A HN 0.321 nan 8.150 nan 0.000 0.442 152 N N 0.902 119.629 118.700 0.046 0.000 2.149 152 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 152 N C 1.695 177.167 175.510 -0.063 0.000 1.019 152 N CA 1.599 54.631 53.050 -0.029 0.000 0.857 152 N CB -0.617 37.847 38.487 -0.039 0.000 0.997 152 N HN 0.476 nan 8.380 nan 0.000 0.426 153 A N 0.632 123.436 122.820 -0.027 0.000 2.121 153 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 153 A C 1.557 179.126 177.584 -0.026 0.000 1.154 153 A CA 1.083 53.102 52.037 -0.029 0.000 0.679 153 A CB -0.025 18.967 19.000 -0.013 0.000 0.795 153 A HN 0.235 nan 8.150 nan 0.000 0.458 154 K N -1.356 119.035 120.400 -0.015 0.000 2.438 154 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 154 K C -0.261 176.335 176.600 -0.008 0.000 1.033 154 K CA -0.282 56.000 56.287 -0.009 0.000 1.089 154 K CB 0.198 32.699 32.500 0.003 0.000 0.857 154 K HN 0.352 nan 8.250 nan 0.000 0.522 155 C N 3.356 122.644 119.300 -0.019 0.000 2.629 155 C HA 0.161 4.620 4.460 -0.000 0.000 0.410 155 C C -1.089 173.885 174.990 -0.028 0.000 1.339 155 C CA -1.781 57.233 59.018 -0.007 0.000 1.810 155 C CB 0.432 28.166 27.740 -0.010 0.000 2.549 155 C HN 0.282 nan 8.230 nan 0.000 0.589 156 P HA -0.107 nan 4.420 nan 0.000 0.218 156 P C 1.525 178.801 177.300 -0.040 0.000 1.148 156 P CA 1.322 64.406 63.100 -0.026 0.000 0.822 156 P CB -0.012 31.674 31.700 -0.024 0.000 0.784 157 V N -0.687 119.193 119.914 -0.056 0.000 2.346 157 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 157 V C 2.431 178.504 176.094 -0.036 0.000 1.037 157 V CA 1.233 63.482 62.300 -0.084 0.000 1.029 157 V CB -1.222 30.492 31.823 -0.182 0.000 0.663 157 V HN 0.005 nan 8.190 nan 0.000 0.454 158 L N 0.793 121.964 121.223 -0.088 0.000 2.083 158 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 158 L C 2.172 179.009 176.870 -0.055 0.000 1.083 158 L CA 1.694 56.456 54.840 -0.130 0.000 0.752 158 L CB -1.194 40.654 42.059 -0.352 0.000 0.899 158 L HN 0.346 nan 8.230 nan 0.000 0.433 159 N N -0.691 117.980 118.700 -0.048 0.000 2.453 159 N HA -0.105 4.634 4.740 -0.000 0.000 0.183 159 N C 1.755 177.264 175.510 -0.002 0.000 1.041 159 N CA 0.801 53.835 53.050 -0.026 0.000 0.900 159 N CB -0.033 38.439 38.487 -0.026 0.000 0.961 159 N HN 0.382 nan 8.380 nan 0.000 0.443 160 L N 0.593 121.826 121.223 0.016 0.000 2.478 160 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 160 L C 0.560 177.464 176.870 0.057 0.000 1.140 160 L CA 0.277 55.140 54.840 0.039 0.000 0.842 160 L CB 0.011 42.102 42.059 0.053 0.000 0.953 160 L HN -0.003 nan 8.230 nan 0.000 0.452 161 I N 0.358 120.961 120.570 0.055 0.000 2.322 161 I HA -0.012 4.158 4.170 -0.000 0.000 0.292 161 I C 1.254 177.379 176.117 0.013 0.000 1.060 161 I CA -0.158 61.167 61.300 0.043 0.000 1.309 161 I CB 0.975 38.998 38.000 0.037 0.000 1.415 161 I HN 0.188 nan 8.210 nan 0.000 0.492 162 E N 4.646 124.854 120.200 0.012 0.000 2.035 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.204 162 E C 0.233 176.830 176.600 -0.006 0.000 1.025 162 E CA 1.132 57.533 56.400 0.003 0.000 0.835 162 E CB -0.033 29.669 29.700 0.003 0.000 0.764 162 E HN 0.586 nan 8.360 nan 0.000 0.457 163 Q N 0.727 120.520 119.800 -0.011 0.000 2.314 163 Q HA 0.096 4.436 4.340 -0.000 0.000 0.257 163 Q C -1.846 174.141 176.000 -0.022 0.000 0.975 163 Q CA -1.622 54.171 55.803 -0.016 0.000 0.933 163 Q CB 1.094 29.821 28.738 -0.019 0.000 1.195 163 Q HN 0.018 nan 8.270 nan 0.000 0.426 164 P HA -0.221 nan 4.420 nan 0.000 0.216 164 P C 0.803 178.087 177.300 -0.028 0.000 1.150 164 P CA 1.456 64.540 63.100 -0.025 0.000 0.843 164 P CB 0.458 32.146 31.700 -0.021 0.000 0.787 165 Q N -0.624 119.160 119.800 -0.026 0.000 2.152 165 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 165 Q C 2.136 178.114 176.000 -0.037 0.000 0.985 165 Q CA 1.542 57.328 55.803 -0.029 0.000 0.863 165 Q CB -0.741 27.981 28.738 -0.027 0.000 0.904 165 Q HN 0.336 nan 8.270 nan 0.000 0.422 166 R N 0.109 120.584 120.500 -0.041 0.000 2.153 166 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 166 R C 2.156 178.422 176.300 -0.056 0.000 1.072 166 R CA 0.751 56.818 56.100 -0.056 0.000 0.990 166 R CB -0.114 30.148 30.300 -0.063 0.000 0.889 166 R HN 0.231 nan 8.270 nan 0.000 0.452 167 R N 0.970 121.443 120.500 -0.046 0.000 2.120 167 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 167 R C 1.915 178.192 176.300 -0.039 0.000 1.123 167 R CA 1.119 57.188 56.100 -0.052 0.000 0.975 167 R CB -0.106 30.152 30.300 -0.069 0.000 0.866 167 R HN 0.348 nan 8.270 nan 0.000 0.446 168 E N -0.034 120.150 120.200 -0.028 0.000 2.118 168 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 168 E C 1.925 178.536 176.600 0.020 0.000 0.992 168 E CA 1.792 58.189 56.400 -0.005 0.000 0.804 168 E CB -0.088 29.605 29.700 -0.012 0.000 0.741 168 E HN 0.476 nan 8.360 nan 0.000 0.458 169 T N -0.719 113.832 114.554 -0.005 0.000 2.977 169 T HA -0.098 4.252 4.350 -0.000 0.000 0.271 169 T C 1.665 176.447 174.700 0.135 0.000 1.105 169 T CA 0.699 62.795 62.100 -0.007 0.000 1.116 169 T CB -0.143 68.666 68.868 -0.098 0.000 0.878 169 T HN 0.097 nan 8.240 nan 0.000 0.509 170 L N 0.022 121.351 121.223 0.177 0.000 2.592 170 L HA 0.441 4.781 4.340 -0.000 0.000 0.227 170 L C 0.312 177.357 176.870 0.292 0.000 1.127 170 L CA -0.068 54.971 54.840 0.330 0.000 0.884 170 L CB -0.121 42.080 42.059 0.238 0.000 1.065 170 L HN 0.292 nan 8.230 nan 0.000 0.457 171 I N 0.786 121.498 120.570 0.237 0.000 2.312 171 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 171 I C 0.573 176.835 176.117 0.241 0.000 1.008 171 I CA -0.295 61.104 61.300 0.165 0.000 1.226 171 I CB 1.430 39.490 38.000 0.101 0.000 1.371 171 I HN -0.061 nan 8.210 nan 0.000 0.468 172 A N 5.183 128.106 122.820 0.171 0.000 2.363 172 A HA 0.649 4.969 4.320 -0.000 0.000 0.270 172 A C 0.331 178.095 177.584 0.300 0.000 1.121 172 A CA -0.546 51.652 52.037 0.268 0.000 0.800 172 A CB 0.315 19.367 19.000 0.087 0.000 1.052 172 A HN 0.725 nan 8.150 nan 0.000 0.493 173 K N 2.754 123.330 120.400 0.294 0.000 2.262 173 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 173 K C 0.212 176.968 176.600 0.259 0.000 1.066 173 K CA -0.495 55.938 56.287 0.243 0.000 0.901 173 K CB 0.328 32.912 32.500 0.140 0.000 1.089 173 K HN 0.900 nan 8.250 nan 0.000 0.476 174 R N 1.186 121.829 120.500 0.238 0.000 2.590 174 R HA 0.419 4.759 4.340 -0.000 0.000 0.274 174 R C 0.070 176.310 176.300 -0.101 0.000 1.061 174 R CA 0.627 56.671 56.100 -0.094 0.000 1.081 174 R CB -0.105 30.126 30.300 -0.115 0.000 0.984 174 R HN 1.012 nan 8.270 nan 0.000 0.448 175 C N 0.375 119.559 119.300 -0.194 0.000 3.292 175 C HA 0.648 5.108 4.460 -0.000 0.000 0.369 175 C C -1.015 173.895 174.990 -0.133 0.000 1.664 175 C CA -1.040 57.912 59.018 -0.110 0.000 1.204 175 C CB 1.404 29.110 27.740 -0.056 0.000 1.978 175 C HN 0.885 nan 8.230 nan 0.000 0.435 176 E N -0.304 119.848 120.200 -0.080 0.000 2.272 176 E HA 0.708 5.058 4.350 -0.000 0.000 0.269 176 E C -1.834 174.743 176.600 -0.040 0.000 0.877 176 E CA -0.441 55.921 56.400 -0.065 0.000 0.755 176 E CB 2.183 31.852 29.700 -0.051 0.000 1.192 176 E HN 0.628 nan 8.360 nan 0.000 0.422 177 V N 4.933 124.830 119.914 -0.029 0.000 2.409 177 V HA 0.189 4.309 4.120 -0.000 0.000 0.290 177 V C -0.872 175.222 176.094 0.001 0.000 1.017 177 V CA -0.680 61.614 62.300 -0.011 0.000 0.841 177 V CB 1.546 33.366 31.823 -0.005 0.000 1.003 177 V HN 0.912 nan 8.190 nan 0.000 0.426 178 D N 4.734 125.134 120.400 0.001 0.000 2.740 178 D HA -0.193 4.446 4.640 -0.000 0.000 0.231 178 D C 1.351 177.652 176.300 0.001 0.000 1.194 178 D CA 1.452 55.455 54.000 0.004 0.000 0.673 178 D CB -0.682 40.126 40.800 0.012 0.000 0.995 178 D HN 1.334 nan 8.370 nan 0.000 0.411 179 G N -0.053 108.743 108.800 -0.007 0.000 2.233 179 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.270 179 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.270 179 G C 0.336 175.230 174.900 -0.010 0.000 1.011 179 G CA 1.183 46.277 45.100 -0.011 0.000 0.762 179 G HN 0.616 nan 8.290 nan 0.000 0.511 180 K N 0.595 120.991 120.400 -0.007 0.000 2.221 180 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 180 K C 0.429 177.015 176.600 -0.023 0.000 0.944 180 K CA -0.400 55.888 56.287 0.002 0.000 0.823 180 K CB 0.967 33.486 32.500 0.031 0.000 1.113 180 K HN -0.014 nan 8.250 nan 0.000 0.431 181 T N 2.580 117.115 114.554 -0.032 0.000 2.853 181 T HA 0.469 4.819 4.350 -0.000 0.000 0.298 181 T C -0.429 174.207 174.700 -0.105 0.000 0.978 181 T CA 0.151 62.189 62.100 -0.104 0.000 1.152 181 T CB 0.461 69.265 68.868 -0.107 0.000 0.914 181 T HN 0.625 nan 8.240 nan 0.000 0.539 182 A N 3.363 126.059 122.820 -0.206 0.000 2.515 182 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 182 A C -1.809 175.623 177.584 -0.253 0.000 1.094 182 A CA -0.888 51.078 52.037 -0.119 0.000 0.718 182 A CB 1.394 20.363 19.000 -0.052 0.000 1.307 182 A HN 0.760 nan 8.150 nan 0.000 0.408 183 Y N -0.037 120.310 120.300 0.079 0.000 2.421 183 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 183 Y C 0.206 176.148 175.900 0.070 0.000 0.996 183 Y CA -0.478 57.693 58.100 0.118 0.000 1.046 183 Y CB 2.062 40.659 38.460 0.229 0.000 1.226 183 Y HN 0.790 nan 8.280 nan 0.000 0.445 184 R N 2.972 123.599 120.500 0.212 0.000 2.312 184 R HA 0.530 4.870 4.340 -0.000 0.000 0.311 184 R C -1.926 174.515 176.300 0.234 0.000 1.004 184 R CA -0.531 55.634 56.100 0.108 0.000 0.902 184 R CB 0.662 30.988 30.300 0.043 0.000 1.073 184 R HN 0.669 nan 8.270 nan 0.000 0.457 185 F N 4.479 124.434 119.950 0.008 0.000 2.810 185 F HA 0.309 4.836 4.527 -0.000 0.000 0.373 185 F C -1.240 174.653 175.800 0.153 0.000 1.174 185 F CA -0.981 57.083 58.000 0.106 0.000 1.141 185 F CB 0.837 39.953 39.000 0.193 0.000 1.420 185 F HN 0.503 nan 8.300 nan 0.000 0.518 186 D N 5.470 125.707 120.400 -0.271 0.000 2.255 186 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 186 D C -0.074 175.964 176.300 -0.436 0.000 1.078 186 D CA 0.304 54.200 54.000 -0.173 0.000 0.896 186 D CB 2.038 42.842 40.800 0.007 0.000 1.194 186 D HN 0.392 nan 8.370 nan 0.000 0.429 187 I N 2.100 122.592 120.570 -0.129 0.000 2.389 187 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 187 I C 0.142 176.320 176.117 0.102 0.000 0.999 187 I CA -0.710 60.538 61.300 -0.086 0.000 1.129 187 I CB 1.180 39.229 38.000 0.083 0.000 1.288 187 I HN -0.034 nan 8.210 nan 0.000 0.444 188 R N 6.724 127.252 120.500 0.047 0.000 2.288 188 R HA 0.467 4.807 4.340 -0.000 0.000 0.326 188 R C 0.613 177.013 176.300 0.167 0.000 0.959 188 R CA -0.578 55.581 56.100 0.099 0.000 0.834 188 R CB 1.704 31.999 30.300 -0.009 0.000 1.157 188 R HN 0.682 nan 8.270 nan 0.000 0.470 189 I N 0.778 121.479 120.570 0.218 0.000 2.286 189 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 189 I C 1.022 177.254 176.117 0.191 0.000 1.115 189 I CA 1.512 62.959 61.300 0.245 0.000 1.392 189 I CB 0.079 38.134 38.000 0.092 0.000 1.065 189 I HN 0.548 nan 8.210 nan 0.000 0.418 190 Q N -0.422 119.442 119.800 0.107 0.000 2.418 190 Q HA 0.471 4.811 4.340 -0.000 0.000 0.282 190 Q C -0.372 175.643 176.000 0.025 0.000 1.044 190 Q CA 0.102 55.941 55.803 0.061 0.000 0.813 190 Q CB 2.361 31.120 28.738 0.035 0.000 1.428 190 Q HN 0.312 nan 8.270 nan 0.000 0.402 191 G N 2.029 110.834 108.800 0.008 0.000 2.508 191 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 191 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 191 G C -0.747 174.136 174.900 -0.029 0.000 1.287 191 G CA -0.109 44.982 45.100 -0.014 0.000 0.916 191 G HN 0.742 nan 8.290 nan 0.000 0.574 192 E N 1.543 121.717 120.200 -0.044 0.000 2.585 192 E HA 0.346 4.696 4.350 -0.000 0.000 0.252 192 E C 1.423 177.981 176.600 -0.070 0.000 0.981 192 E CA 1.342 57.709 56.400 -0.056 0.000 0.943 192 E CB -0.526 29.135 29.700 -0.065 0.000 0.923 192 E HN 2.375 nan 8.360 nan 0.000 0.486 193 G N 3.999 112.758 108.800 -0.068 0.000 2.160 193 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.251 193 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.251 193 G C 0.133 174.979 174.900 -0.089 0.000 1.008 193 G CA 0.503 45.553 45.100 -0.084 0.000 0.724 193 G HN 0.690 nan 8.290 nan 0.000 0.514 194 E N 0.957 121.116 120.200 -0.068 0.000 2.529 194 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 194 E C 0.778 177.286 176.600 -0.154 0.000 0.966 194 E CA 0.526 56.892 56.400 -0.058 0.000 0.937 194 E CB 0.257 29.950 29.700 -0.012 0.000 0.923 194 E HN 0.283 nan 8.360 nan 0.000 0.468 195 T N 2.845 117.242 114.554 -0.262 0.000 2.898 195 T HA 0.108 4.457 4.350 -0.000 0.000 0.301 195 T C -0.089 174.137 174.700 -0.791 0.000 1.049 195 T CA -0.746 61.051 62.100 -0.504 0.000 1.095 195 T CB 1.051 69.527 68.868 -0.653 0.000 0.976 195 T HN 0.262 nan 8.240 nan 0.000 0.539 196 V N 3.347 122.882 119.914 -0.632 0.000 2.555 196 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 196 V C -0.413 175.101 176.094 -0.968 0.000 1.044 196 V CA 0.028 61.946 62.300 -0.637 0.000 1.026 196 V CB -0.415 31.120 31.823 -0.480 0.000 0.981 196 V HN 0.612 nan 8.190 nan 0.000 0.480 197 F N 4.572 124.292 119.950 -0.384 0.000 2.495 197 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 197 F C -0.147 175.449 175.800 -0.340 0.000 1.103 197 F CA -0.875 56.944 58.000 -0.302 0.000 0.949 197 F CB 1.403 40.323 39.000 -0.133 0.000 1.142 197 F HN 0.260 nan 8.300 nan 0.000 0.457 198 F N 0.556 120.686 119.950 0.300 0.000 2.497 198 F HA 0.502 5.029 4.527 -0.001 0.000 0.331 198 F C -0.210 175.651 175.800 0.102 0.000 1.060 198 F CA -0.932 57.197 58.000 0.215 0.000 0.989 198 F CB 1.155 40.337 39.000 0.303 0.000 1.245 198 F HN 0.262 nan 8.300 nan 0.000 0.486 199 D N 0.593 121.156 120.400 0.271 0.000 2.787 199 D HA 0.555 5.195 4.640 -0.000 0.000 0.246 199 D C -1.266 175.068 176.300 0.057 0.000 1.150 199 D CA -0.199 53.802 54.000 0.001 0.000 0.864 199 D CB 1.261 42.073 40.800 0.019 0.000 1.481 199 D HN 0.275 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.922 119.950 -0.046 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574