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 3pcb_1_E 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 1.414 121.986 120.570 0.003 0.000 2.496 2 I HA 0.202 4.371 4.170 -0.000 0.000 0.285 2 I C 0.399 176.517 176.117 0.003 0.000 1.080 2 I CA 0.083 61.385 61.300 0.002 0.000 1.404 2 I CB 0.165 38.166 38.000 0.003 0.000 1.403 2 I HN 0.276 nan 8.210 nan 0.000 0.539 3 E N 5.910 126.111 120.200 0.002 0.000 2.187 3 E HA 0.475 4.824 4.350 -0.000 0.000 0.268 3 E C -0.636 175.965 176.600 0.002 0.000 0.896 3 E CA -0.903 55.499 56.400 0.002 0.000 0.766 3 E CB 2.699 32.400 29.700 0.002 0.000 1.142 3 E HN 0.204 nan 8.360 nan 0.000 0.408 4 L N 1.293 122.518 121.223 0.003 0.000 2.544 4 L HA 0.412 4.751 4.340 -0.000 0.000 0.256 4 L C 0.414 177.285 176.870 0.002 0.000 1.097 4 L CA -0.737 54.105 54.840 0.003 0.000 0.812 4 L CB 0.198 42.259 42.059 0.004 0.000 1.440 4 L HN 0.433 nan 8.230 nan 0.000 0.496 5 L N 1.302 122.526 121.223 0.002 0.000 2.461 5 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 5 L C -1.878 174.994 176.870 0.003 0.000 1.197 5 L CA -1.564 53.277 54.840 0.002 0.000 0.836 5 L CB -0.173 41.887 42.059 0.001 0.000 1.105 5 L HN 0.448 nan 8.230 nan 0.000 0.477 6 P HA 0.139 nan 4.420 nan 0.000 0.279 6 P C -0.644 176.659 177.300 0.005 0.000 1.239 6 P CA -0.552 62.550 63.100 0.003 0.000 0.789 6 P CB 0.669 32.370 31.700 0.003 0.000 0.933 7 E N 1.319 121.524 120.200 0.007 0.000 2.392 7 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 7 E C -0.461 176.146 176.600 0.012 0.000 1.024 7 E CA -0.145 56.262 56.400 0.011 0.000 0.903 7 E CB 0.387 30.097 29.700 0.016 0.000 0.963 7 E HN 0.352 nan 8.360 nan 0.000 0.432 8 T N 6.045 120.606 114.554 0.013 0.000 2.902 8 T HA 0.118 4.468 4.350 -0.000 0.000 0.301 8 T C -2.199 172.512 174.700 0.019 0.000 1.012 8 T CA -0.918 61.189 62.100 0.012 0.000 1.151 8 T CB 0.462 69.335 68.868 0.009 0.000 0.946 8 T HN 0.400 nan 8.240 nan 0.000 0.542 9 P HA 0.247 nan 4.420 nan 0.000 0.276 9 P C -0.215 177.102 177.300 0.028 0.000 1.230 9 P CA -0.450 62.661 63.100 0.018 0.000 0.776 9 P CB 0.600 32.306 31.700 0.010 0.000 0.888 10 S N 2.376 118.101 115.700 0.041 0.000 2.593 10 S HA 0.210 4.680 4.470 -0.000 0.000 0.269 10 S C -0.447 174.179 174.600 0.044 0.000 1.334 10 S CA -0.240 57.999 58.200 0.065 0.000 1.015 10 S CB -0.095 63.160 63.200 0.092 0.000 0.912 10 S HN 0.342 nan 8.310 nan 0.000 0.541 11 Q N 1.144 120.976 119.800 0.054 0.000 2.418 11 Q HA 0.252 4.592 4.340 -0.000 0.000 0.282 11 Q C -0.579 175.453 176.000 0.054 0.000 1.044 11 Q CA -0.633 55.191 55.803 0.035 0.000 0.813 11 Q CB 1.574 30.322 28.738 0.016 0.000 1.428 11 Q HN 0.781 nan 8.270 nan 0.000 0.402 12 T N 0.079 114.656 114.554 0.037 0.000 2.937 12 T HA 0.167 4.517 4.350 -0.000 0.000 0.316 12 T C 1.185 175.904 174.700 0.031 0.000 1.079 12 T CA 0.814 62.940 62.100 0.044 0.000 1.131 12 T CB 0.510 69.383 68.868 0.009 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.549 13 A N 3.550 126.401 122.820 0.051 0.000 2.066 13 A HA 0.458 4.777 4.320 -0.000 0.000 0.218 13 A C 1.454 178.999 177.584 -0.066 0.000 1.157 13 A CA 1.036 53.061 52.037 -0.021 0.000 0.670 13 A CB -1.382 17.608 19.000 -0.018 0.000 0.804 13 A HN 1.973 nan 8.150 nan 0.000 0.453 14 G N -1.393 107.370 108.800 -0.062 0.000 2.814 14 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.677 14 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.677 14 G C -1.239 173.535 174.900 -0.209 0.000 1.429 14 G CA -0.180 44.848 45.100 -0.120 0.000 0.868 14 G HN 0.201 nan 8.290 nan 0.000 0.553 15 P HA -0.031 nan 4.420 nan 0.000 0.223 15 P C 0.635 177.585 177.300 -0.584 0.000 1.151 15 P CA 1.497 64.276 63.100 -0.536 0.000 0.787 15 P CB -0.009 31.215 31.700 -0.793 0.000 0.788 16 Y N -1.182 119.059 120.300 -0.099 0.000 2.625 16 Y HA 0.169 4.719 4.550 -0.001 0.000 0.285 16 Y C 2.182 177.996 175.900 -0.144 0.000 1.168 16 Y CA -0.756 57.291 58.100 -0.088 0.000 1.250 16 Y CB -1.020 37.407 38.460 -0.055 0.000 1.130 16 Y HN -0.234 nan 8.280 nan 0.000 0.526 17 V N 0.089 119.890 119.914 -0.188 0.000 2.546 17 V HA -0.361 3.759 4.120 -0.000 0.000 0.254 17 V C 1.819 177.755 176.094 -0.263 0.000 1.076 17 V CA 2.329 64.458 62.300 -0.285 0.000 1.087 17 V CB -0.280 31.314 31.823 -0.383 0.000 0.674 17 V HN 0.599 nan 8.190 nan 0.000 0.470 18 H N 0.274 119.376 119.070 0.054 0.000 2.387 18 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 18 H C 2.297 177.627 175.328 0.003 0.000 1.099 18 H CA 2.087 58.175 56.048 0.066 0.000 1.315 18 H CB -0.320 29.566 29.762 0.207 0.000 1.380 18 H HN 0.644 nan 8.280 nan 0.000 0.513 19 I N -0.737 119.906 120.570 0.121 0.000 2.335 19 I HA -0.112 4.057 4.170 -0.000 0.000 0.251 19 I C 2.255 178.359 176.117 -0.021 0.000 1.129 19 I CA 1.968 63.295 61.300 0.045 0.000 1.402 19 I CB -0.312 37.709 38.000 0.036 0.000 1.069 19 I HN 0.219 nan 8.210 nan 0.000 0.424 20 G N 1.137 109.898 108.800 -0.066 0.000 2.545 20 G HA2 0.186 4.146 3.960 -0.000 0.000 0.212 20 G HA3 0.186 4.146 3.960 -0.000 0.000 0.212 20 G C 1.489 176.307 174.900 -0.137 0.000 1.144 20 G CA 0.213 45.249 45.100 -0.107 0.000 0.813 20 G HN 0.422 nan 8.290 nan 0.000 0.531 21 L N -0.463 120.642 121.223 -0.197 0.000 2.920 21 L HA 0.496 4.836 4.340 -0.000 0.000 0.257 21 L C 0.874 177.747 176.870 0.005 0.000 1.150 21 L CA 0.215 54.929 54.840 -0.210 0.000 0.959 21 L CB 0.984 42.609 42.059 -0.723 0.000 1.321 21 L HN 0.194 nan 8.230 nan 0.000 0.555 22 A N -0.205 122.620 122.820 0.008 0.000 3.474 22 A HA 0.388 4.708 4.320 -0.000 0.000 0.251 22 A C 0.481 177.967 177.584 -0.163 0.000 1.062 22 A CA -0.324 51.678 52.037 -0.059 0.000 0.945 22 A CB 0.057 19.254 19.000 0.328 0.000 1.296 22 A HN 0.046 nan 8.150 nan 0.000 0.592 23 L N 0.335 121.448 121.223 -0.185 0.000 1.997 23 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 23 L C 2.394 179.158 176.870 -0.178 0.000 1.074 23 L CA 2.626 57.383 54.840 -0.139 0.000 0.763 23 L CB -0.639 41.354 42.059 -0.111 0.000 0.890 23 L HN 0.787 nan 8.230 nan 0.000 0.434 24 E N -0.743 119.270 120.200 -0.311 0.000 2.049 24 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 24 E C 2.241 178.696 176.600 -0.242 0.000 1.007 24 E CA 1.386 57.616 56.400 -0.283 0.000 0.809 24 E CB -0.174 29.275 29.700 -0.418 0.000 0.749 24 E HN 0.477 nan 8.360 nan 0.000 0.450 25 A N 0.864 123.481 122.820 -0.339 0.000 1.908 25 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 25 A C 2.313 179.747 177.584 -0.250 0.000 1.181 25 A CA 1.967 53.798 52.037 -0.344 0.000 0.627 25 A CB -0.754 18.000 19.000 -0.410 0.000 0.818 25 A HN 0.398 nan 8.150 nan 0.000 0.445 26 A N -1.730 121.063 122.820 -0.044 0.000 2.168 26 A HA 0.374 4.694 4.320 -0.000 0.000 0.215 26 A C 1.811 179.466 177.584 0.119 0.000 1.152 26 A CA 1.307 53.448 52.037 0.174 0.000 0.716 26 A CB -1.078 18.036 19.000 0.189 0.000 0.794 26 A HN 2.042 nan 8.150 nan 0.000 0.465 27 G N -0.625 108.182 108.800 0.012 0.000 2.225 27 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.264 27 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.264 27 G C -0.425 174.480 174.900 0.009 0.000 1.060 27 G CA 0.241 45.349 45.100 0.013 0.000 0.833 27 G HN 0.507 nan 8.290 nan 0.000 0.498 28 N N 0.134 118.826 118.700 -0.013 0.000 2.328 28 N HA 0.645 5.384 4.740 -0.000 0.000 0.299 28 N C -2.441 173.047 175.510 -0.037 0.000 1.179 28 N CA -1.668 51.371 53.050 -0.018 0.000 0.793 28 N CB 1.993 40.472 38.487 -0.013 0.000 1.366 28 N HN 0.066 nan 8.380 nan 0.000 0.493 29 P HA 0.027 nan 4.420 nan 0.000 0.265 29 P C -0.114 177.161 177.300 -0.042 0.000 1.193 29 P CA 0.066 63.146 63.100 -0.032 0.000 0.765 29 P CB 0.106 31.793 31.700 -0.023 0.000 0.823 30 T N 1.363 115.889 114.554 -0.048 0.000 2.897 30 T HA 0.510 4.859 4.350 -0.000 0.000 0.278 30 T C 0.490 175.172 174.700 -0.030 0.000 0.981 30 T CA -0.829 61.239 62.100 -0.053 0.000 0.973 30 T CB 1.304 70.126 68.868 -0.076 0.000 1.092 30 T HN 0.279 nan 8.240 nan 0.000 0.543 31 R N -0.015 120.472 120.500 -0.022 0.000 2.549 31 R HA 0.327 4.667 4.340 -0.000 0.000 0.259 31 R C 1.203 177.506 176.300 0.006 0.000 1.095 31 R CA -0.846 55.250 56.100 -0.006 0.000 1.148 31 R CB 0.319 30.617 30.300 -0.003 0.000 1.181 31 R HN 0.697 nan 8.270 nan 0.000 0.571 32 D N 0.917 121.325 120.400 0.013 0.000 2.116 32 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 32 D C -0.153 176.170 176.300 0.039 0.000 0.998 32 D CA 1.747 55.760 54.000 0.022 0.000 0.836 32 D CB 0.396 41.209 40.800 0.022 0.000 0.951 32 D HN 0.339 nan 8.370 nan 0.000 0.449 33 Q N 0.499 120.328 119.800 0.049 0.000 2.310 33 Q HA 0.271 4.611 4.340 -0.000 0.000 0.270 33 Q C -0.923 175.133 176.000 0.094 0.000 1.025 33 Q CA -0.525 55.328 55.803 0.083 0.000 0.772 33 Q CB 2.370 31.163 28.738 0.092 0.000 1.253 33 Q HN -0.023 nan 8.270 nan 0.000 0.450 34 E N 2.250 122.524 120.200 0.123 0.000 2.277 34 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 34 E C -0.658 176.090 176.600 0.247 0.000 0.901 34 E CA -0.823 55.658 56.400 0.134 0.000 0.782 34 E CB 2.281 32.025 29.700 0.073 0.000 1.228 34 E HN 0.535 nan 8.360 nan 0.000 0.424 35 I N 2.067 122.795 120.570 0.262 0.000 2.297 35 I HA 0.292 4.461 4.170 -0.000 0.000 0.291 35 I C 0.198 176.625 176.117 0.518 0.000 1.033 35 I CA -0.346 61.159 61.300 0.342 0.000 1.253 35 I CB 0.770 38.865 38.000 0.158 0.000 1.396 35 I HN 0.260 nan 8.210 nan 0.000 0.476 36 W N 5.828 127.241 121.300 0.188 0.000 3.878 36 W HA 0.188 4.847 4.660 -0.001 0.000 0.372 36 W C 0.387 176.974 176.519 0.112 0.000 1.166 36 W CA -0.510 56.916 57.345 0.135 0.000 0.923 36 W CB 1.221 30.756 29.460 0.124 0.000 1.827 36 W HN 0.523 nan 8.180 nan 0.000 0.625 37 N N 1.698 120.019 118.700 -0.631 0.000 2.362 37 N HA 0.014 4.753 4.740 -0.000 0.000 0.204 37 N C -0.304 175.180 175.510 -0.044 0.000 1.166 37 N CA 0.162 52.939 53.050 -0.454 0.000 0.831 37 N CB -0.179 37.857 38.487 -0.751 0.000 1.008 37 N HN 0.164 nan 8.380 nan 0.000 0.472 38 R N 0.324 120.861 120.500 0.062 0.000 2.575 38 R HA 0.325 4.665 4.340 -0.000 0.000 0.281 38 R C 0.344 176.688 176.300 0.072 0.000 1.272 38 R CA -0.400 55.773 56.100 0.122 0.000 1.417 38 R CB 0.021 30.383 30.300 0.103 0.000 1.121 38 R HN 0.013 nan 8.270 nan 0.000 0.583 39 L N 1.191 122.438 121.223 0.041 0.000 2.093 39 L HA 0.121 4.460 4.340 -0.000 0.000 0.208 39 L C 0.882 177.711 176.870 -0.069 0.000 1.085 39 L CA 1.505 56.292 54.840 -0.088 0.000 0.755 39 L CB -0.225 41.764 42.059 -0.118 0.000 0.904 39 L HN 0.488 nan 8.230 nan 0.000 0.435 40 A N -0.978 121.924 122.820 0.136 0.000 2.337 40 A HA 0.566 4.886 4.320 -0.000 0.000 0.329 40 A C -0.223 177.465 177.584 0.173 0.000 1.146 40 A CA -0.631 51.536 52.037 0.218 0.000 0.800 40 A CB 0.735 19.825 19.000 0.151 0.000 1.220 40 A HN 0.037 nan 8.150 nan 0.000 0.472 41 K N 2.254 122.758 120.400 0.174 0.000 2.118 41 K HA 0.372 4.691 4.320 -0.000 0.000 0.267 41 K C -1.700 175.041 176.600 0.235 0.000 0.991 41 K CA -1.969 54.407 56.287 0.148 0.000 0.916 41 K CB 1.091 33.648 32.500 0.094 0.000 1.041 41 K HN 0.333 nan 8.250 nan 0.000 0.455 42 P HA -0.267 nan 4.420 nan 0.000 0.220 42 P C 0.324 177.628 177.300 0.008 0.000 1.155 42 P CA 1.608 64.732 63.100 0.041 0.000 0.880 42 P CB 0.032 31.724 31.700 -0.013 0.000 0.790 43 D N -1.465 118.975 120.400 0.066 0.000 2.370 43 D HA 0.143 4.783 4.640 -0.000 0.000 0.230 43 D C 0.186 176.554 176.300 0.113 0.000 1.143 43 D CA -0.294 53.737 54.000 0.053 0.000 0.834 43 D CB -0.366 40.449 40.800 0.024 0.000 0.944 43 D HN 0.027 nan 8.370 nan 0.000 0.504 44 A N 1.860 124.816 122.820 0.228 0.000 2.363 44 A HA 0.483 4.803 4.320 -0.000 0.000 0.270 44 A C -2.336 175.363 177.584 0.192 0.000 1.121 44 A CA -1.256 50.886 52.037 0.174 0.000 0.800 44 A CB 0.352 19.441 19.000 0.149 0.000 1.052 44 A HN 0.074 nan 8.150 nan 0.000 0.493 45 P HA 0.469 nan 4.420 nan 0.000 0.271 45 P C 0.390 177.632 177.300 -0.097 0.000 1.216 45 P CA 0.985 64.080 63.100 -0.009 0.000 0.771 45 P CB 0.936 32.602 31.700 -0.056 0.000 0.864 46 G N 1.330 110.099 108.800 -0.053 0.000 2.381 46 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.672 46 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.672 46 G C -1.251 173.639 174.900 -0.017 0.000 1.324 46 G CA -0.865 44.164 45.100 -0.118 0.000 0.975 46 G HN 0.645 nan 8.290 nan 0.000 0.593 47 E N 0.529 120.687 120.200 -0.069 0.000 2.220 47 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 47 E C 0.140 176.746 176.600 0.010 0.000 1.099 47 E CA -0.409 55.992 56.400 0.003 0.000 0.907 47 E CB 0.008 29.683 29.700 -0.040 0.000 1.022 47 E HN 0.476 nan 8.360 nan 0.000 0.428 48 H N 5.609 124.662 119.070 -0.027 0.000 2.848 48 H HA 0.172 4.728 4.556 -0.000 0.000 0.317 48 H C 0.449 175.799 175.328 0.037 0.000 1.046 48 H CA 0.157 56.212 56.048 0.012 0.000 1.470 48 H CB 0.515 30.295 29.762 0.031 0.000 1.483 48 H HN 0.484 nan 8.280 nan 0.000 0.548 49 I N 0.864 121.505 120.570 0.118 0.000 3.074 49 I HA 0.417 4.587 4.170 -0.000 0.000 0.310 49 I C -1.523 174.673 176.117 0.131 0.000 1.153 49 I CA -1.385 60.000 61.300 0.142 0.000 0.993 49 I CB 2.526 40.645 38.000 0.199 0.000 1.237 49 I HN 0.271 nan 8.210 nan 0.000 0.443 50 L N 4.223 125.514 121.223 0.113 0.000 2.333 50 L HA 0.654 4.994 4.340 -0.000 0.000 0.280 50 L C -1.606 175.296 176.870 0.054 0.000 1.004 50 L CA -0.316 54.530 54.840 0.011 0.000 0.820 50 L CB 1.562 43.617 42.059 -0.007 0.000 1.247 50 L HN 0.641 nan 8.230 nan 0.000 0.416 51 L N 6.415 127.644 121.223 0.011 0.000 2.334 51 L HA 0.697 5.037 4.340 -0.000 0.000 0.276 51 L C -0.855 175.901 176.870 -0.189 0.000 1.014 51 L CA -0.894 53.987 54.840 0.068 0.000 0.815 51 L CB 1.810 44.016 42.059 0.245 0.000 1.268 51 L HN 0.613 nan 8.230 nan 0.000 0.428 52 L N 0.681 121.656 121.223 -0.413 0.000 2.540 52 L HA 1.049 5.389 4.340 -0.000 0.000 0.256 52 L C -0.690 175.560 176.870 -1.033 0.000 1.001 52 L CA -0.382 53.962 54.840 -0.825 0.000 0.843 52 L CB 1.199 43.008 42.059 -0.417 0.000 1.436 52 L HN 0.652 nan 8.230 nan 0.000 0.410 53 G N 0.703 108.669 108.800 -1.389 0.000 2.441 53 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 53 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 53 G C -2.087 172.475 174.900 -0.563 0.000 1.393 53 G CA -0.580 44.055 45.100 -0.775 0.000 0.796 53 G HN 0.771 nan 8.290 nan 0.000 0.494 54 Q N -1.230 118.478 119.800 -0.154 0.000 2.399 54 Q HA 0.708 5.048 4.340 -0.000 0.000 0.276 54 Q C -1.137 174.816 176.000 -0.078 0.000 1.098 54 Q CA -1.020 54.701 55.803 -0.137 0.000 0.827 54 Q CB 3.240 31.815 28.738 -0.272 0.000 1.386 54 Q HN 0.376 nan 8.270 nan 0.000 0.443 55 V N 1.746 121.544 119.914 -0.194 0.000 2.487 55 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 55 V C -1.413 174.497 176.094 -0.305 0.000 1.028 55 V CA -0.740 61.503 62.300 -0.096 0.000 0.860 55 V CB 0.856 32.723 31.823 0.074 0.000 0.991 55 V HN 0.606 nan 8.190 nan 0.000 0.427 56 Y N 2.241 122.585 120.300 0.074 0.000 2.429 56 Y HA 0.566 5.116 4.550 -0.001 0.000 0.342 56 Y C 0.309 176.239 175.900 0.050 0.000 1.004 56 Y CA -1.200 56.933 58.100 0.056 0.000 1.075 56 Y CB 1.422 39.894 38.460 0.019 0.000 1.214 56 Y HN 0.820 nan 8.280 nan 0.000 0.455 57 D N 0.135 120.655 120.400 0.200 0.000 2.451 57 D HA 0.199 4.839 4.640 -0.000 0.000 0.259 57 D C 1.434 177.786 176.300 0.085 0.000 1.201 57 D CA -0.407 53.666 54.000 0.122 0.000 1.028 57 D CB 0.640 41.507 40.800 0.112 0.000 1.095 57 D HN 0.663 nan 8.370 nan 0.000 0.539 58 G N -0.666 108.163 108.800 0.048 0.000 2.479 58 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 58 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 58 G C 1.002 175.883 174.900 -0.032 0.000 1.115 58 G CA 0.304 45.413 45.100 0.014 0.000 0.757 58 G HN 0.521 nan 8.290 nan 0.000 0.560 59 N N 0.374 119.034 118.700 -0.066 0.000 2.280 59 N HA 0.124 4.863 4.740 -0.000 0.000 0.192 59 N C 1.611 176.883 175.510 -0.397 0.000 1.109 59 N CA 0.807 53.739 53.050 -0.196 0.000 0.855 59 N CB 0.502 38.899 38.487 -0.151 0.000 0.974 59 N HN 0.385 nan 8.380 nan 0.000 0.482 60 G N 0.620 109.288 108.800 -0.221 0.000 2.143 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 60 G C -0.317 174.598 174.900 0.025 0.000 0.981 60 G CA -0.018 44.998 45.100 -0.139 0.000 0.665 60 G HN 0.544 nan 8.290 nan 0.000 0.528 61 H N -0.690 118.500 119.070 0.199 0.000 2.511 61 H HA 0.580 5.136 4.556 -0.001 0.000 0.346 61 H C 1.027 176.451 175.328 0.160 0.000 1.128 61 H CA -0.894 55.258 56.048 0.173 0.000 1.342 61 H CB 1.062 30.881 29.762 0.095 0.000 1.470 61 H HN 0.184 nan 8.280 nan 0.000 0.546 62 L N 2.388 123.737 121.223 0.209 0.000 2.456 62 L HA 0.057 4.396 4.340 -0.000 0.000 0.272 62 L C -0.251 176.642 176.870 0.038 0.000 1.189 62 L CA -0.370 54.453 54.840 -0.029 0.000 0.846 62 L CB 0.639 42.667 42.059 -0.052 0.000 1.111 62 L HN 0.378 nan 8.230 nan 0.000 0.475 63 V N 4.549 124.463 119.914 -0.000 0.000 2.304 63 V HA 0.201 4.320 4.120 -0.000 0.000 0.269 63 V C 0.776 176.931 176.094 0.101 0.000 1.036 63 V CA -0.253 62.085 62.300 0.063 0.000 0.840 63 V CB 0.860 32.721 31.823 0.065 0.000 1.036 63 V HN 0.682 nan 8.190 nan 0.000 0.466 64 R N 2.206 122.787 120.500 0.135 0.000 2.356 64 R HA 0.143 4.483 4.340 -0.000 0.000 0.234 64 R C 0.031 176.545 176.300 0.357 0.000 0.929 64 R CA 0.192 56.422 56.100 0.217 0.000 1.084 64 R CB 0.097 30.523 30.300 0.210 0.000 1.105 64 R HN 0.829 nan 8.270 nan 0.000 0.515 65 D N -1.268 119.316 120.400 0.306 0.000 2.692 65 D HA -0.010 4.629 4.640 -0.000 0.000 0.290 65 D C -0.153 176.350 176.300 0.338 0.000 1.455 65 D CA -0.441 53.808 54.000 0.415 0.000 0.796 65 D CB -0.056 40.866 40.800 0.203 0.000 1.131 65 D HN -0.024 nan 8.370 nan 0.000 0.467 66 S N -0.221 115.673 115.700 0.323 0.000 2.601 66 S HA 0.607 5.076 4.470 -0.000 0.000 0.271 66 S C -0.382 174.467 174.600 0.415 0.000 1.305 66 S CA -0.813 57.556 58.200 0.282 0.000 1.022 66 S CB 1.020 64.327 63.200 0.178 0.000 0.940 66 S HN 0.235 nan 8.310 nan 0.000 0.525 67 F N 1.938 122.016 119.950 0.213 0.000 2.518 67 F HA 0.726 5.253 4.527 -0.001 0.000 0.323 67 F C -1.872 174.052 175.800 0.207 0.000 1.129 67 F CA -1.145 56.991 58.000 0.227 0.000 0.920 67 F CB 1.124 40.226 39.000 0.170 0.000 1.160 67 F HN 0.544 nan 8.300 nan 0.000 0.440 68 L N 4.988 125.780 121.223 -0.718 0.000 2.370 68 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 68 L C -0.947 175.450 176.870 -0.788 0.000 1.002 68 L CA -0.588 53.893 54.840 -0.597 0.000 0.818 68 L CB 2.256 43.937 42.059 -0.631 0.000 1.325 68 L HN 0.548 nan 8.230 nan 0.000 0.418 69 E N 1.466 121.415 120.200 -0.418 0.000 2.248 69 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 69 E C -1.273 175.173 176.600 -0.257 0.000 0.877 69 E CA -0.853 55.328 56.400 -0.366 0.000 0.759 69 E CB 3.042 32.724 29.700 -0.030 0.000 1.182 69 E HN 0.406 nan 8.360 nan 0.000 0.418 70 V N -0.362 119.327 119.914 -0.376 0.000 2.864 70 V HA 0.679 4.798 4.120 -0.000 0.000 0.314 70 V C -1.035 175.117 176.094 0.096 0.000 1.073 70 V CA -0.792 61.432 62.300 -0.127 0.000 0.956 70 V CB 2.308 34.029 31.823 -0.170 0.000 1.023 70 V HN 0.833 nan 8.190 nan 0.000 0.435 71 W N 5.256 126.578 121.300 0.038 0.000 3.132 71 W HA 0.668 5.328 4.660 0.000 0.000 0.337 71 W C -1.601 175.053 176.519 0.226 0.000 1.082 71 W CA -0.440 57.029 57.345 0.206 0.000 1.242 71 W CB 2.107 31.735 29.460 0.280 0.000 1.354 71 W HN 1.032 nan 8.180 nan 0.000 0.461 72 Q N 3.760 123.485 119.800 -0.126 0.000 2.482 72 Q HA 0.754 5.094 4.340 -0.000 0.000 0.286 72 Q C -1.228 174.380 176.000 -0.653 0.000 1.007 72 Q CA -0.957 54.681 55.803 -0.275 0.000 0.801 72 Q CB 1.933 30.587 28.738 -0.140 0.000 1.455 72 Q HN 0.382 nan 8.270 nan 0.000 0.398 73 A N 1.250 123.455 122.820 -1.025 0.000 2.327 73 A HA 0.437 4.757 4.320 -0.000 0.000 0.255 73 A C -0.288 176.974 177.584 -0.538 0.000 1.099 73 A CA 0.201 51.588 52.037 -1.084 0.000 0.801 73 A CB -0.038 18.364 19.000 -0.996 0.000 1.062 73 A HN 0.880 nan 8.150 nan 0.000 0.496 74 D N -0.852 119.246 120.400 -0.503 0.000 2.423 74 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 74 D C 1.051 177.018 176.300 -0.555 0.000 1.174 74 D CA 0.108 53.668 54.000 -0.734 0.000 1.008 74 D CB 0.583 41.031 40.800 -0.587 0.000 1.101 74 D HN 0.489 nan 8.370 nan 0.000 0.516 75 A N 0.352 122.832 122.820 -0.567 0.000 2.032 75 A HA -0.246 4.073 4.320 -0.000 0.000 0.221 75 A C 1.479 178.900 177.584 -0.272 0.000 1.165 75 A CA 1.364 53.176 52.037 -0.375 0.000 0.645 75 A CB -0.769 18.037 19.000 -0.323 0.000 0.807 75 A HN 0.601 nan 8.150 nan 0.000 0.453 76 N N -0.653 117.894 118.700 -0.255 0.000 2.322 76 N HA 0.157 4.897 4.740 -0.000 0.000 0.194 76 N C 1.002 176.402 175.510 -0.183 0.000 1.126 76 N CA 0.886 53.829 53.050 -0.179 0.000 0.845 76 N CB 0.164 38.569 38.487 -0.137 0.000 0.976 76 N HN 0.635 nan 8.380 nan 0.000 0.475 77 G N 1.260 109.909 108.800 -0.253 0.000 2.246 77 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 77 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 77 G C -0.398 174.349 174.900 -0.255 0.000 1.055 77 G CA 0.051 44.991 45.100 -0.266 0.000 0.851 77 G HN 0.415 nan 8.290 nan 0.000 0.500 78 E N -1.047 118.988 120.200 -0.275 0.000 2.212 78 E HA 0.510 4.859 4.350 -0.000 0.000 0.268 78 E C -0.823 175.615 176.600 -0.270 0.000 0.902 78 E CA -0.990 55.304 56.400 -0.178 0.000 0.779 78 E CB 1.291 30.945 29.700 -0.076 0.000 1.172 78 E HN 0.248 nan 8.360 nan 0.000 0.409 79 Y N 1.866 122.117 120.300 -0.081 0.000 2.365 79 Y HA 0.059 4.609 4.550 -0.000 0.000 0.340 79 Y C 0.323 176.208 175.900 -0.024 0.000 1.016 79 Y CA -0.286 57.724 58.100 -0.149 0.000 1.196 79 Y CB 0.861 39.252 38.460 -0.114 0.000 1.167 79 Y HN 0.212 nan 8.280 nan 0.000 0.509 80 Q N 4.258 124.113 119.800 0.091 0.000 2.503 80 Q HA 0.052 4.392 4.340 -0.000 0.000 0.227 80 Q C 0.411 176.567 176.000 0.260 0.000 1.109 80 Q CA -0.195 55.701 55.803 0.154 0.000 0.922 80 Q CB 0.697 29.522 28.738 0.145 0.000 1.249 80 Q HN 0.827 nan 8.270 nan 0.000 0.530 81 D N 0.548 121.155 120.400 0.346 0.000 2.194 81 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 81 D C 0.311 176.778 176.300 0.278 0.000 0.964 81 D CA 0.239 54.497 54.000 0.430 0.000 0.846 81 D CB 0.182 41.211 40.800 0.382 0.000 0.962 81 D HN 0.273 nan 8.370 nan 0.000 0.490 82 A N 0.627 123.562 122.820 0.192 0.000 2.544 82 A HA 0.165 4.485 4.320 -0.000 0.000 0.301 82 A C -0.747 176.927 177.584 0.150 0.000 1.368 82 A CA -0.472 51.651 52.037 0.144 0.000 1.045 82 A CB -1.237 17.821 19.000 0.096 0.000 1.129 82 A HN 0.296 nan 8.150 nan 0.000 0.540 83 Y N 3.636 123.982 120.300 0.076 0.000 2.544 83 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 83 Y C 0.267 176.200 175.900 0.055 0.000 1.136 83 Y CA 0.871 59.016 58.100 0.074 0.000 1.417 83 Y CB 0.300 38.802 38.460 0.070 0.000 1.229 83 Y HN 0.722 nan 8.280 nan 0.000 0.532 84 N N 5.601 124.071 118.700 -0.383 0.000 2.371 84 N HA 0.132 4.872 4.740 -0.000 0.000 0.280 84 N C -0.208 175.122 175.510 -0.300 0.000 1.084 84 N CA -0.524 52.414 53.050 -0.187 0.000 0.892 84 N CB 1.366 39.811 38.487 -0.071 0.000 1.653 84 N HN 0.834 nan 8.380 nan 0.000 0.480 85 L N 1.843 122.990 121.223 -0.127 0.000 2.362 85 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 85 L C 1.521 178.357 176.870 -0.056 0.000 1.134 85 L CA 1.107 55.903 54.840 -0.073 0.000 0.807 85 L CB 0.084 42.165 42.059 0.036 0.000 0.927 85 L HN 0.617 nan 8.230 nan 0.000 0.447 86 E N -0.617 119.553 120.200 -0.050 0.000 2.170 86 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 86 E C 0.436 177.017 176.600 -0.031 0.000 0.981 86 E CA -0.236 56.149 56.400 -0.025 0.000 0.830 86 E CB 0.126 29.820 29.700 -0.010 0.000 0.775 86 E HN 0.407 nan 8.360 nan 0.000 0.470 87 N N 0.737 119.397 118.700 -0.066 0.000 2.292 87 N HA -0.095 4.645 4.740 -0.000 0.000 0.242 87 N C 0.508 176.007 175.510 -0.018 0.000 1.243 87 N CA 0.440 53.460 53.050 -0.050 0.000 0.851 87 N CB 0.728 39.149 38.487 -0.111 0.000 1.093 87 N HN 0.108 nan 8.380 nan 0.000 0.450 88 A N 1.424 124.266 122.820 0.036 0.000 1.970 88 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 88 A C 0.387 178.060 177.584 0.149 0.000 1.170 88 A CA 0.872 52.958 52.037 0.082 0.000 0.645 88 A CB -0.050 19.003 19.000 0.088 0.000 0.816 88 A HN 0.571 nan 8.150 nan 0.000 0.447 89 F N -0.094 119.829 119.950 -0.045 0.000 2.569 89 F HA 0.563 5.090 4.527 -0.000 0.000 0.312 89 F C -1.579 174.181 175.800 -0.066 0.000 1.109 89 F CA -1.418 56.545 58.000 -0.061 0.000 0.919 89 F CB 1.544 40.494 39.000 -0.083 0.000 1.211 89 F HN -0.060 nan 8.300 nan 0.000 0.446 90 N N 3.082 121.124 118.700 -1.098 0.000 2.346 90 N HA 0.204 4.943 4.740 -0.000 0.000 0.289 90 N C -0.190 174.660 175.510 -1.099 0.000 1.027 90 N CA -0.393 52.204 53.050 -0.756 0.000 0.864 90 N CB 2.172 40.387 38.487 -0.453 0.000 1.370 90 N HN 0.576 nan 8.380 nan 0.000 0.481 91 S N 0.732 116.144 115.700 -0.480 0.000 2.515 91 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 91 S C 0.204 174.883 174.600 0.132 0.000 0.987 91 S CA 0.485 58.525 58.200 -0.267 0.000 0.936 91 S CB -0.154 62.789 63.200 -0.428 0.000 0.766 91 S HN 0.539 nan 8.310 nan 0.000 0.528 92 F N 0.638 120.727 119.950 0.232 0.000 2.532 92 F HA 0.700 5.227 4.527 -0.001 0.000 0.321 92 F C 0.163 176.113 175.800 0.250 0.000 1.089 92 F CA -0.471 57.767 58.000 0.397 0.000 0.926 92 F CB 1.409 40.711 39.000 0.504 0.000 1.168 92 F HN -0.012 nan 8.300 nan 0.000 0.459 93 G N 4.267 112.706 108.800 -0.602 0.000 2.682 93 G HA2 0.699 4.658 3.960 -0.000 0.000 0.290 93 G HA3 0.699 4.658 3.960 -0.000 0.000 0.290 93 G C -1.970 172.500 174.900 -0.716 0.000 1.425 93 G CA -1.127 43.709 45.100 -0.439 0.000 0.807 93 G HN 0.685 nan 8.290 nan 0.000 0.482 94 R N -0.756 119.498 120.500 -0.410 0.000 2.698 94 R HA 0.813 5.153 4.340 -0.000 0.000 0.275 94 R C -1.266 174.609 176.300 -0.707 0.000 1.001 94 R CA -0.752 55.109 56.100 -0.399 0.000 0.896 94 R CB 2.367 32.725 30.300 0.097 0.000 1.218 94 R HN 0.647 nan 8.270 nan 0.000 0.462 95 T N -0.445 113.687 114.554 -0.703 0.000 2.711 95 T HA 0.801 5.151 4.350 -0.000 0.000 0.302 95 T C -1.878 172.699 174.700 -0.205 0.000 1.373 95 T CA -0.220 61.402 62.100 -0.796 0.000 1.000 95 T CB 1.958 70.497 68.868 -0.548 0.000 1.483 95 T HN 0.772 nan 8.240 nan 0.000 0.499 96 A N 0.823 123.693 122.820 0.082 0.000 2.601 96 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 96 A C -0.400 177.344 177.584 0.267 0.000 1.075 96 A CA -0.294 51.911 52.037 0.281 0.000 0.671 96 A CB 0.986 20.293 19.000 0.511 0.000 1.277 96 A HN 1.184 nan 8.150 nan 0.000 0.417 97 T N -0.169 114.548 114.554 0.271 0.000 2.845 97 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 97 T C 0.482 175.243 174.700 0.101 0.000 0.980 97 T CA 0.306 62.542 62.100 0.226 0.000 1.071 97 T CB 0.561 69.578 68.868 0.248 0.000 0.941 97 T HN 1.619 nan 8.240 nan 0.000 0.487 98 T N 1.429 116.008 114.554 0.043 0.000 2.934 98 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 98 T C 0.718 175.461 174.700 0.072 0.000 1.042 98 T CA -0.592 61.476 62.100 -0.054 0.000 1.145 98 T CB -0.147 68.715 68.868 -0.010 0.000 0.982 98 T HN 0.440 nan 8.240 nan 0.000 0.544 99 F N 1.473 121.460 119.950 0.061 0.000 2.451 99 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 99 F C 1.980 177.810 175.800 0.050 0.000 1.101 99 F CA 0.320 58.360 58.000 0.067 0.000 1.436 99 F CB -0.798 38.246 39.000 0.073 0.000 1.074 99 F HN 0.698 nan 8.300 nan 0.000 0.553 100 D N 0.373 120.880 120.400 0.178 0.000 2.458 100 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 100 D C 2.209 178.556 176.300 0.078 0.000 1.221 100 D CA 0.882 54.949 54.000 0.112 0.000 0.985 100 D CB -1.030 39.817 40.800 0.078 0.000 1.050 100 D HN 0.113 nan 8.370 nan 0.000 0.411 101 A N 0.273 123.125 122.820 0.052 0.000 1.930 101 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 101 A C 1.981 179.582 177.584 0.030 0.000 1.175 101 A CA 2.393 54.450 52.037 0.033 0.000 0.627 101 A CB -1.174 17.835 19.000 0.016 0.000 0.815 101 A HN 0.936 nan 8.150 nan 0.000 0.443 102 G N -0.786 108.042 108.800 0.047 0.000 2.212 102 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.255 102 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.255 102 G C -0.167 174.750 174.900 0.030 0.000 1.062 102 G CA 0.568 45.703 45.100 0.058 0.000 0.815 102 G HN 0.827 nan 8.290 nan 0.000 0.497 103 E N -0.266 119.944 120.200 0.017 0.000 2.277 103 E HA 0.705 5.054 4.350 -0.000 0.000 0.266 103 E C 0.439 177.047 176.600 0.013 0.000 0.901 103 E CA -1.429 54.936 56.400 -0.059 0.000 0.782 103 E CB 1.351 30.976 29.700 -0.125 0.000 1.228 103 E HN 0.427 nan 8.360 nan 0.000 0.424 104 W N 2.011 123.303 121.300 -0.014 0.000 2.719 104 W HA 0.670 5.330 4.660 -0.000 0.000 0.352 104 W C -1.014 175.472 176.519 -0.054 0.000 1.085 104 W CA -0.969 56.355 57.345 -0.035 0.000 1.187 104 W CB 0.712 30.142 29.460 -0.049 0.000 1.417 104 W HN 0.568 nan 8.180 nan 0.000 0.557 105 T N 0.178 114.832 114.554 0.165 0.000 2.903 105 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 105 T C -1.757 172.962 174.700 0.033 0.000 1.093 105 T CA -0.721 61.374 62.100 -0.009 0.000 1.002 105 T CB 2.245 71.048 68.868 -0.109 0.000 1.127 105 T HN 0.675 nan 8.240 nan 0.000 0.488 106 L N 1.561 122.722 121.223 -0.102 0.000 2.472 106 L HA 0.570 4.910 4.340 -0.000 0.000 0.260 106 L C -1.587 175.103 176.870 -0.299 0.000 0.963 106 L CA -0.447 54.326 54.840 -0.112 0.000 0.829 106 L CB 2.152 44.256 42.059 0.074 0.000 1.348 106 L HN 0.908 nan 8.230 nan 0.000 0.408 107 H N 3.272 122.366 119.070 0.041 0.000 2.587 107 H HA 0.573 5.128 4.556 -0.000 0.000 0.325 107 H C -0.675 174.693 175.328 0.066 0.000 1.012 107 H CA -0.282 55.807 56.048 0.069 0.000 1.213 107 H CB 1.918 31.724 29.762 0.074 0.000 1.431 107 H HN 0.740 nan 8.280 nan 0.000 0.492 108 T N 1.645 116.279 114.554 0.134 0.000 2.572 108 T HA 0.514 4.864 4.350 -0.000 0.000 0.274 108 T C -0.866 173.807 174.700 -0.045 0.000 0.949 108 T CA -0.341 61.824 62.100 0.107 0.000 1.126 108 T CB 1.128 70.072 68.868 0.127 0.000 1.478 108 T HN 0.372 nan 8.240 nan 0.000 0.492 109 V N 0.008 119.851 119.914 -0.119 0.000 3.046 109 V HA 0.752 4.872 4.120 -0.000 0.000 0.316 109 V C -0.509 175.432 176.094 -0.257 0.000 1.104 109 V CA -1.097 61.024 62.300 -0.297 0.000 1.006 109 V CB 1.570 33.091 31.823 -0.503 0.000 1.058 109 V HN 0.924 nan 8.190 nan 0.000 0.440 110 K N 3.508 123.728 120.400 -0.301 0.000 2.349 110 K HA 0.421 4.741 4.320 -0.000 0.000 0.288 110 K C -2.379 173.997 176.600 -0.373 0.000 1.058 110 K CA -1.743 54.297 56.287 -0.412 0.000 0.953 110 K CB 0.810 33.001 32.500 -0.515 0.000 0.997 110 K HN 0.688 nan 8.250 nan 0.000 0.477 111 P HA 0.031 nan 4.420 nan 0.000 0.268 111 P C -0.111 177.013 177.300 -0.293 0.000 1.205 111 P CA -0.242 62.662 63.100 -0.326 0.000 0.771 111 P CB 0.988 32.513 31.700 -0.292 0.000 0.858 112 G N 1.658 110.276 108.800 -0.302 0.000 2.588 112 G HA2 0.391 4.351 3.960 -0.000 0.000 0.281 112 G HA3 0.391 4.351 3.960 -0.000 0.000 0.281 112 G C -0.488 174.299 174.900 -0.189 0.000 1.236 112 G CA -0.608 44.358 45.100 -0.223 0.000 0.969 112 G HN 0.367 nan 8.290 nan 0.000 0.504 113 V N -0.047 119.797 119.914 -0.115 0.000 2.649 113 V HA 0.452 4.572 4.120 -0.000 0.000 0.292 113 V C 0.626 176.692 176.094 -0.047 0.000 1.055 113 V CA -0.411 61.857 62.300 -0.052 0.000 1.023 113 V CB 0.844 32.659 31.823 -0.013 0.000 0.992 113 V HN 0.762 nan 8.190 nan 0.000 0.480 114 V N 1.583 121.503 119.914 0.010 0.000 2.914 114 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 114 V C -0.553 175.590 176.094 0.082 0.000 1.084 114 V CA -1.004 61.325 62.300 0.050 0.000 0.963 114 V CB 2.218 34.098 31.823 0.095 0.000 1.025 114 V HN 0.730 nan 8.190 nan 0.000 0.432 115 N N 3.422 122.161 118.700 0.066 0.000 2.498 115 N HA 0.384 5.124 4.740 -0.000 0.000 0.287 115 N C -0.169 175.371 175.510 0.051 0.000 1.097 115 N CA -0.352 52.729 53.050 0.052 0.000 0.973 115 N CB 0.882 39.389 38.487 0.034 0.000 1.153 115 N HN 1.039 nan 8.380 nan 0.000 0.472 116 N N 0.137 118.856 118.700 0.033 0.000 2.327 116 N HA 0.156 4.895 4.740 -0.000 0.000 0.257 116 N C 0.738 176.253 175.510 0.008 0.000 1.281 116 N CA -0.254 52.802 53.050 0.010 0.000 0.942 116 N CB 0.078 38.559 38.487 -0.009 0.000 1.199 116 N HN 0.421 nan 8.380 nan 0.000 0.532 117 A N -0.263 122.554 122.820 -0.004 0.000 1.978 117 A HA -0.006 4.313 4.320 -0.000 0.000 0.220 117 A C 2.018 179.603 177.584 0.002 0.000 1.170 117 A CA 2.083 54.119 52.037 -0.001 0.000 0.636 117 A CB -1.343 17.653 19.000 -0.008 0.000 0.810 117 A HN 0.905 nan 8.150 nan 0.000 0.448 118 A N -1.990 120.830 122.820 0.001 0.000 2.235 118 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 118 A C 1.788 179.376 177.584 0.006 0.000 1.172 118 A CA 1.216 53.254 52.037 0.002 0.000 0.786 118 A CB -0.892 18.108 19.000 0.000 0.000 0.804 118 A HN 1.896 nan 8.150 nan 0.000 0.479 119 G N -1.763 107.042 108.800 0.009 0.000 2.157 119 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 119 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 119 G C 0.098 175.006 174.900 0.013 0.000 0.982 119 G CA 0.080 45.187 45.100 0.012 0.000 0.650 119 G HN 0.833 nan 8.290 nan 0.000 0.527 120 V N 1.656 121.577 119.914 0.012 0.000 2.465 120 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 120 V C -1.630 174.478 176.094 0.023 0.000 1.045 120 V CA -1.733 60.575 62.300 0.014 0.000 0.938 120 V CB 1.516 33.344 31.823 0.008 0.000 0.986 120 V HN 0.121 nan 8.190 nan 0.000 0.467 121 P HA 0.303 nan 4.420 nan 0.000 0.275 121 P C -0.544 176.792 177.300 0.060 0.000 1.227 121 P CA -0.082 63.044 63.100 0.042 0.000 0.781 121 P CB 0.493 32.214 31.700 0.033 0.000 0.906 122 M N 1.699 121.358 119.600 0.098 0.000 2.478 122 M HA 0.575 5.054 4.480 -0.000 0.000 0.327 122 M C 0.490 176.922 176.300 0.219 0.000 1.187 122 M CA -0.982 54.403 55.300 0.142 0.000 1.022 122 M CB 1.721 34.406 32.600 0.141 0.000 1.629 122 M HN 0.272 nan 8.290 nan 0.000 0.461 123 A N 2.267 125.264 122.820 0.294 0.000 2.425 123 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 123 A C -2.406 175.433 177.584 0.425 0.000 1.077 123 A CA -1.164 51.073 52.037 0.334 0.000 0.781 123 A CB -0.822 18.372 19.000 0.323 0.000 1.020 123 A HN 0.442 nan 8.150 nan 0.000 0.494 124 P HA 0.076 nan 4.420 nan 0.000 0.261 124 P C -0.567 176.824 177.300 0.152 0.000 1.173 124 P CA 1.153 64.333 63.100 0.133 0.000 0.760 124 P CB 0.130 31.899 31.700 0.115 0.000 0.783 125 H N 1.692 120.698 119.070 -0.107 0.000 3.042 125 H HA 0.511 5.067 4.556 -0.000 0.000 0.346 125 H C -1.377 173.799 175.328 -0.252 0.000 1.294 125 H CA -1.024 54.774 56.048 -0.415 0.000 1.141 125 H CB 0.788 30.004 29.762 -0.910 0.000 1.872 125 H HN 0.158 nan 8.280 nan 0.000 0.541 126 I N 2.306 122.721 120.570 -0.259 0.000 2.406 126 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 126 I C -0.346 175.757 176.117 -0.023 0.000 0.999 126 I CA -0.837 60.379 61.300 -0.139 0.000 1.124 126 I CB 1.533 39.445 38.000 -0.148 0.000 1.289 126 I HN 0.380 nan 8.210 nan 0.000 0.441 127 N N 7.585 126.366 118.700 0.136 0.000 2.488 127 N HA 0.514 5.254 4.740 -0.000 0.000 0.274 127 N C -0.668 174.958 175.510 0.194 0.000 1.111 127 N CA -0.009 53.178 53.050 0.229 0.000 0.974 127 N CB 2.076 40.773 38.487 0.349 0.000 1.089 127 N HN 0.450 nan 8.380 nan 0.000 0.465 128 I N 0.615 121.306 120.570 0.201 0.000 2.647 128 I HA 0.232 4.402 4.170 -0.000 0.000 0.295 128 I C -0.324 175.902 176.117 0.182 0.000 1.078 128 I CA -0.618 60.753 61.300 0.119 0.000 1.048 128 I CB 2.042 40.076 38.000 0.056 0.000 1.239 128 I HN 0.240 nan 8.210 nan 0.000 0.421 129 S N 5.530 121.275 115.700 0.075 0.000 2.519 129 S HA 0.604 5.074 4.470 -0.000 0.000 0.309 129 S C -0.894 173.578 174.600 -0.213 0.000 1.100 129 S CA -0.474 57.702 58.200 -0.039 0.000 1.059 129 S CB 1.858 65.088 63.200 0.051 0.000 1.008 129 S HN 0.412 nan 8.310 nan 0.000 0.478 130 L N 3.712 124.722 121.223 -0.354 0.000 2.329 130 L HA 0.823 5.163 4.340 -0.000 0.000 0.279 130 L C -1.802 174.790 176.870 -0.464 0.000 1.014 130 L CA -0.163 54.510 54.840 -0.278 0.000 0.814 130 L CB 0.469 42.442 42.059 -0.142 0.000 1.257 130 L HN 0.547 nan 8.230 nan 0.000 0.424 131 F N 3.948 123.928 119.950 0.049 0.000 2.588 131 F HA 0.950 5.476 4.527 -0.001 0.000 0.314 131 F C 0.206 176.057 175.800 0.085 0.000 1.069 131 F CA -0.040 58.018 58.000 0.096 0.000 0.931 131 F CB 2.160 41.288 39.000 0.212 0.000 1.260 131 F HN 0.801 nan 8.300 nan 0.000 0.465 132 A N 1.498 124.453 122.820 0.225 0.000 2.522 132 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 132 A C -1.221 176.393 177.584 0.050 0.000 1.001 132 A CA -1.213 50.896 52.037 0.120 0.000 0.642 132 A CB 1.121 20.175 19.000 0.090 0.000 1.326 132 A HN 0.884 nan 8.150 nan 0.000 0.435 133 R N 0.461 120.962 120.500 0.000 0.000 2.623 133 R HA 0.463 4.802 4.340 -0.000 0.000 0.271 133 R C 0.907 177.198 176.300 -0.016 0.000 1.043 133 R CA 0.971 57.050 56.100 -0.034 0.000 1.083 133 R CB 0.331 30.580 30.300 -0.084 0.000 0.974 133 R HN 2.600 nan 8.270 nan 0.000 0.436 134 G N 2.583 111.371 108.800 -0.020 0.000 2.217 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G C 0.129 175.014 174.900 -0.025 0.000 0.990 134 G CA 0.181 45.270 45.100 -0.018 0.000 0.627 134 G HN 0.590 nan 8.290 nan 0.000 0.522 135 I N 2.186 122.743 120.570 -0.022 0.000 2.330 135 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 135 I C 1.015 177.119 176.117 -0.021 0.000 1.025 135 I CA -0.935 60.337 61.300 -0.047 0.000 1.197 135 I CB 1.119 39.078 38.000 -0.068 0.000 1.358 135 I HN -0.017 nan 8.210 nan 0.000 0.467 136 N N 5.573 124.253 118.700 -0.034 0.000 2.120 136 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 136 N C 0.405 175.918 175.510 0.005 0.000 1.024 136 N CA 1.394 54.437 53.050 -0.013 0.000 0.852 136 N CB 0.633 39.107 38.487 -0.022 0.000 1.003 136 N HN 0.517 nan 8.380 nan 0.000 0.424 137 I N 1.945 122.488 120.570 -0.044 0.000 2.499 137 I HA 0.073 4.242 4.170 -0.000 0.000 0.288 137 I C -0.231 175.768 176.117 -0.197 0.000 1.048 137 I CA -0.893 60.374 61.300 -0.055 0.000 1.062 137 I CB 1.345 39.281 38.000 -0.108 0.000 1.238 137 I HN 0.143 nan 8.210 nan 0.000 0.426 138 H N 6.688 125.572 119.070 -0.309 0.000 2.998 138 H HA 0.104 4.660 4.556 -0.001 0.000 0.353 138 H C -1.344 173.606 175.328 -0.630 0.000 1.099 138 H CA -0.064 55.593 56.048 -0.652 0.000 1.393 138 H CB 0.342 29.297 29.762 -1.346 0.000 1.343 138 H HN 0.489 nan 8.280 nan 0.000 0.609 139 L N 3.159 124.003 121.223 -0.631 0.000 2.295 139 L HA 0.235 4.575 4.340 -0.000 0.000 0.285 139 L C 0.411 177.049 176.870 -0.388 0.000 1.035 139 L CA -0.591 53.884 54.840 -0.609 0.000 0.806 139 L CB 0.979 42.487 42.059 -0.918 0.000 1.214 139 L HN 0.566 nan 8.230 nan 0.000 0.426 140 H N 1.476 120.552 119.070 0.009 0.000 2.458 140 H HA 0.503 5.059 4.556 -0.001 0.000 0.330 140 H C -0.405 175.210 175.328 0.478 0.000 1.111 140 H CA -0.167 56.034 56.048 0.254 0.000 1.245 140 H CB 2.281 32.238 29.762 0.325 0.000 1.456 140 H HN 0.513 nan 8.280 nan 0.000 0.488 141 T N 2.055 116.972 114.554 0.606 0.000 2.731 141 T HA 0.487 4.836 4.350 -0.000 0.000 0.300 141 T C -0.969 174.024 174.700 0.489 0.000 1.283 141 T CA -0.767 61.636 62.100 0.503 0.000 1.005 141 T CB 1.843 70.916 68.868 0.340 0.000 1.420 141 T HN 0.599 nan 8.240 nan 0.000 0.503 142 R N 1.080 121.834 120.500 0.422 0.000 2.686 142 R HA 0.617 4.957 4.340 -0.000 0.000 0.283 142 R C -1.295 174.900 176.300 -0.174 0.000 0.978 142 R CA -0.822 55.371 56.100 0.154 0.000 0.897 142 R CB 2.124 32.529 30.300 0.175 0.000 1.192 142 R HN 0.533 nan 8.270 nan 0.000 0.457 143 L N 3.188 124.094 121.223 -0.528 0.000 2.287 143 L HA 0.506 4.845 4.340 -0.000 0.000 0.287 143 L C -1.503 174.842 176.870 -0.874 0.000 1.022 143 L CA -0.497 53.747 54.840 -0.994 0.000 0.814 143 L CB 0.576 41.949 42.059 -1.144 0.000 1.217 143 L HN 0.558 nan 8.230 nan 0.000 0.420 144 Y N 3.594 123.517 120.300 -0.628 0.000 2.567 144 Y HA 0.545 5.095 4.550 -0.001 0.000 0.333 144 Y C -0.693 174.798 175.900 -0.682 0.000 1.106 144 Y CA -0.408 57.390 58.100 -0.503 0.000 1.157 144 Y CB 1.747 40.120 38.460 -0.145 0.000 1.277 144 Y HN 0.370 nan 8.280 nan 0.000 0.490 145 F N 1.182 121.166 119.950 0.056 0.000 2.427 145 F HA 0.205 4.732 4.527 -0.000 0.000 0.346 145 F C 1.003 176.867 175.800 0.107 0.000 1.120 145 F CA -1.254 56.715 58.000 -0.051 0.000 1.033 145 F CB 1.033 39.866 39.000 -0.279 0.000 1.126 145 F HN 0.577 nan 8.300 nan 0.000 0.462 146 D N 0.550 121.151 120.400 0.335 0.000 2.221 146 D HA -0.235 4.405 4.640 -0.000 0.000 0.204 146 D C 0.899 177.333 176.300 0.223 0.000 0.982 146 D CA 1.338 55.485 54.000 0.246 0.000 0.857 146 D CB -0.548 40.378 40.800 0.211 0.000 0.934 146 D HN 0.570 nan 8.370 nan 0.000 0.475 147 D N -0.189 120.386 120.400 0.292 0.000 2.352 147 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 147 D C 0.202 176.593 176.300 0.152 0.000 1.148 147 D CA -0.043 54.078 54.000 0.201 0.000 0.844 147 D CB -0.198 40.733 40.800 0.218 0.000 0.933 147 D HN 0.168 nan 8.370 nan 0.000 0.507 148 E N -0.257 120.039 120.200 0.159 0.000 3.191 148 E HA 0.266 4.616 4.350 -0.000 0.000 0.192 148 E C 1.170 177.826 176.600 0.093 0.000 0.972 148 E CA -0.144 56.329 56.400 0.122 0.000 1.266 148 E CB 0.931 30.730 29.700 0.165 0.000 1.076 148 E HN 0.267 nan 8.360 nan 0.000 0.462 149 A N 0.839 123.705 122.820 0.077 0.000 1.940 149 A HA -0.328 3.991 4.320 -0.000 0.000 0.221 149 A C 2.146 179.747 177.584 0.029 0.000 1.190 149 A CA 1.876 53.941 52.037 0.046 0.000 0.647 149 A CB -0.312 18.712 19.000 0.040 0.000 0.821 149 A HN 0.260 nan 8.150 nan 0.000 0.457 150 Q N -1.165 118.653 119.800 0.031 0.000 2.061 150 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 150 Q C 2.454 178.466 176.000 0.020 0.000 0.984 150 Q CA 1.793 57.608 55.803 0.021 0.000 0.846 150 Q CB -0.370 28.380 28.738 0.020 0.000 0.902 150 Q HN 0.719 nan 8.270 nan 0.000 0.421 151 A N 0.970 123.811 122.820 0.035 0.000 1.898 151 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 151 A C 1.701 179.300 177.584 0.025 0.000 1.181 151 A CA 1.530 53.594 52.037 0.043 0.000 0.620 151 A CB -0.566 18.479 19.000 0.075 0.000 0.819 151 A HN 0.356 nan 8.150 nan 0.000 0.442 152 N N 0.927 119.634 118.700 0.012 0.000 2.104 152 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 152 N C 1.803 177.259 175.510 -0.091 0.000 1.024 152 N CA 1.703 54.706 53.050 -0.077 0.000 0.853 152 N CB -0.680 37.751 38.487 -0.093 0.000 1.008 152 N HN 0.484 nan 8.380 nan 0.000 0.424 153 A N 1.239 124.033 122.820 -0.043 0.000 1.972 153 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 153 A C 1.918 179.482 177.584 -0.034 0.000 1.169 153 A CA 1.275 53.289 52.037 -0.038 0.000 0.635 153 A CB -0.090 18.899 19.000 -0.018 0.000 0.810 153 A HN 0.128 nan 8.150 nan 0.000 0.446 154 K N -0.976 119.411 120.400 -0.023 0.000 2.379 154 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 154 K C 0.520 177.111 176.600 -0.016 0.000 1.031 154 K CA -0.009 56.270 56.287 -0.013 0.000 1.037 154 K CB -1.010 31.491 32.500 0.001 0.000 0.824 154 K HN 0.440 nan 8.250 nan 0.000 0.516 155 C N 4.947 124.227 119.300 -0.032 0.000 2.590 155 C HA 0.050 4.510 4.460 -0.000 0.000 0.411 155 C C -0.725 174.246 174.990 -0.032 0.000 1.420 155 C CA -1.409 57.595 59.018 -0.024 0.000 1.643 155 C CB 0.322 28.016 27.740 -0.077 0.000 2.528 155 C HN 0.293 nan 8.230 nan 0.000 0.606 156 P HA -0.059 nan 4.420 nan 0.000 0.229 156 P C 1.363 178.645 177.300 -0.030 0.000 1.160 156 P CA 1.208 64.296 63.100 -0.020 0.000 0.777 156 P CB 0.111 31.803 31.700 -0.014 0.000 0.814 157 V N -0.018 119.871 119.914 -0.041 0.000 2.331 157 V HA -0.128 3.991 4.120 -0.000 0.000 0.242 157 V C 2.571 178.669 176.094 0.008 0.000 1.034 157 V CA 1.000 63.265 62.300 -0.057 0.000 1.027 157 V CB -1.204 30.528 31.823 -0.152 0.000 0.667 157 V HN -0.006 nan 8.190 nan 0.000 0.457 158 L N 0.960 122.163 121.223 -0.034 0.000 2.042 158 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 158 L C 2.138 178.989 176.870 -0.032 0.000 1.076 158 L CA 1.847 56.639 54.840 -0.080 0.000 0.749 158 L CB -1.154 40.692 42.059 -0.355 0.000 0.893 158 L HN 0.363 nan 8.230 nan 0.000 0.432 159 N N -0.732 117.946 118.700 -0.036 0.000 2.520 159 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 159 N C 1.733 177.247 175.510 0.006 0.000 1.068 159 N CA 0.727 53.765 53.050 -0.019 0.000 0.911 159 N CB -0.002 38.472 38.487 -0.023 0.000 0.961 159 N HN 0.410 nan 8.380 nan 0.000 0.446 160 L N 0.718 121.957 121.223 0.027 0.000 2.395 160 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 160 L C 0.530 177.440 176.870 0.066 0.000 1.130 160 L CA 0.241 55.110 54.840 0.047 0.000 0.826 160 L CB 0.006 42.100 42.059 0.057 0.000 0.941 160 L HN 0.003 nan 8.230 nan 0.000 0.451 161 I N 0.131 120.742 120.570 0.068 0.000 2.436 161 I HA -0.032 4.138 4.170 -0.000 0.000 0.289 161 I C 1.367 177.496 176.117 0.021 0.000 1.083 161 I CA -0.055 61.276 61.300 0.053 0.000 1.372 161 I CB 0.807 38.833 38.000 0.044 0.000 1.408 161 I HN 0.155 nan 8.210 nan 0.000 0.516 162 E N 4.389 124.601 120.200 0.019 0.000 2.035 162 E HA -0.204 4.145 4.350 -0.000 0.000 0.204 162 E C 0.315 176.915 176.600 -0.000 0.000 1.025 162 E CA 1.306 57.712 56.400 0.009 0.000 0.835 162 E CB 0.066 29.771 29.700 0.008 0.000 0.764 162 E HN 0.582 nan 8.360 nan 0.000 0.457 163 Q N 0.317 120.114 119.800 -0.006 0.000 2.314 163 Q HA 0.104 4.443 4.340 -0.000 0.000 0.257 163 Q C -1.903 174.087 176.000 -0.017 0.000 0.975 163 Q CA -1.599 54.197 55.803 -0.012 0.000 0.933 163 Q CB 1.040 29.769 28.738 -0.015 0.000 1.195 163 Q HN 0.030 nan 8.270 nan 0.000 0.426 164 P HA -0.233 nan 4.420 nan 0.000 0.217 164 P C 0.754 178.040 177.300 -0.023 0.000 1.151 164 P CA 1.481 64.569 63.100 -0.020 0.000 0.849 164 P CB 0.482 32.172 31.700 -0.017 0.000 0.787 165 Q N -0.640 119.146 119.800 -0.023 0.000 2.135 165 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 165 Q C 2.071 178.051 176.000 -0.034 0.000 0.981 165 Q CA 1.456 57.243 55.803 -0.026 0.000 0.856 165 Q CB -0.869 27.853 28.738 -0.025 0.000 0.902 165 Q HN 0.340 nan 8.270 nan 0.000 0.425 166 R N 0.384 120.861 120.500 -0.039 0.000 2.148 166 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 166 R C 2.177 178.446 176.300 -0.052 0.000 1.103 166 R CA 0.921 56.987 56.100 -0.056 0.000 0.983 166 R CB -0.220 30.041 30.300 -0.066 0.000 0.874 166 R HN 0.257 nan 8.270 nan 0.000 0.451 167 R N 1.033 121.511 120.500 -0.037 0.000 2.120 167 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 167 R C 1.874 178.162 176.300 -0.021 0.000 1.123 167 R CA 1.263 57.342 56.100 -0.036 0.000 0.975 167 R CB -0.136 30.134 30.300 -0.049 0.000 0.866 167 R HN 0.355 nan 8.270 nan 0.000 0.446 168 E N -0.150 120.041 120.200 -0.015 0.000 2.204 168 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 168 E C 1.868 178.485 176.600 0.027 0.000 0.990 168 E CA 1.623 58.026 56.400 0.006 0.000 0.821 168 E CB 0.006 29.703 29.700 -0.004 0.000 0.750 168 E HN 0.453 nan 8.360 nan 0.000 0.477 169 T N -1.163 113.391 114.554 -0.001 0.000 3.007 169 T HA -0.053 4.297 4.350 -0.000 0.000 0.270 169 T C 1.620 176.381 174.700 0.103 0.000 1.107 169 T CA 0.576 62.666 62.100 -0.017 0.000 1.118 169 T CB -0.069 68.735 68.868 -0.106 0.000 0.889 169 T HN 0.099 nan 8.240 nan 0.000 0.506 170 L N -0.115 121.213 121.223 0.174 0.000 2.592 170 L HA 0.439 4.778 4.340 -0.000 0.000 0.227 170 L C 0.123 177.215 176.870 0.369 0.000 1.127 170 L CA -0.115 54.949 54.840 0.373 0.000 0.884 170 L CB -0.098 42.142 42.059 0.302 0.000 1.065 170 L HN 0.264 nan 8.230 nan 0.000 0.457 171 I N 0.688 121.420 120.570 0.270 0.000 2.304 171 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 171 I C 0.673 176.943 176.117 0.254 0.000 1.018 171 I CA -0.085 61.332 61.300 0.195 0.000 1.260 171 I CB 1.426 39.500 38.000 0.123 0.000 1.390 171 I HN -0.068 nan 8.210 nan 0.000 0.475 172 A N 5.188 128.109 122.820 0.168 0.000 2.388 172 A HA 0.675 4.994 4.320 -0.000 0.000 0.257 172 A C 0.317 178.100 177.584 0.331 0.000 1.095 172 A CA -0.525 51.676 52.037 0.273 0.000 0.791 172 A CB 0.227 19.279 19.000 0.086 0.000 1.029 172 A HN 0.698 nan 8.150 nan 0.000 0.489 173 K N 2.520 123.100 120.400 0.300 0.000 2.253 173 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 173 K C 0.171 176.894 176.600 0.205 0.000 1.053 173 K CA -0.545 55.881 56.287 0.231 0.000 0.892 173 K CB 0.403 32.981 32.500 0.131 0.000 1.102 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.512 122.095 120.500 0.139 0.000 2.489 174 R HA 0.352 4.692 4.340 -0.000 0.000 0.287 174 R C 0.206 176.406 176.300 -0.166 0.000 1.053 174 R CA 0.602 56.545 56.100 -0.261 0.000 1.036 174 R CB -0.276 29.830 30.300 -0.323 0.000 0.966 174 R HN 0.993 nan 8.270 nan 0.000 0.432 175 C N 0.780 119.950 119.300 -0.216 0.000 3.274 175 C HA 0.714 5.174 4.460 -0.000 0.000 0.371 175 C C -0.856 174.052 174.990 -0.137 0.000 2.432 175 C CA -0.941 58.005 59.018 -0.121 0.000 1.291 175 C CB 1.392 29.094 27.740 -0.063 0.000 2.851 175 C HN 0.894 nan 8.230 nan 0.000 0.456 176 E N -0.243 119.908 120.200 -0.082 0.000 2.291 176 E HA 0.646 4.996 4.350 -0.000 0.000 0.276 176 E C -1.933 174.643 176.600 -0.040 0.000 0.896 176 E CA -0.348 56.012 56.400 -0.066 0.000 0.774 176 E CB 2.204 31.871 29.700 -0.055 0.000 1.227 176 E HN 0.628 nan 8.360 nan 0.000 0.413 177 V N 4.674 124.571 119.914 -0.028 0.000 2.409 177 V HA 0.228 4.348 4.120 -0.000 0.000 0.291 177 V C -0.582 175.512 176.094 0.000 0.000 1.020 177 V CA -0.627 61.665 62.300 -0.013 0.000 0.848 177 V CB 1.611 33.427 31.823 -0.011 0.000 0.990 177 V HN 0.939 nan 8.190 nan 0.000 0.430 178 D N 4.143 124.543 120.400 0.001 0.000 2.686 178 D HA -0.204 4.435 4.640 -0.000 0.000 0.235 178 D C 1.321 177.623 176.300 0.002 0.000 1.160 178 D CA 1.252 55.255 54.000 0.005 0.000 0.645 178 D CB -1.057 39.752 40.800 0.016 0.000 1.039 178 D HN 1.390 nan 8.370 nan 0.000 0.423 179 G N -0.081 108.716 108.800 -0.006 0.000 2.200 179 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 179 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 179 G C 0.335 175.230 174.900 -0.009 0.000 0.993 179 G CA 1.347 46.441 45.100 -0.010 0.000 0.701 179 G HN 0.745 nan 8.290 nan 0.000 0.524 180 K N 0.525 120.923 120.400 -0.003 0.000 2.123 180 K HA 0.632 4.951 4.320 -0.000 0.000 0.259 180 K C 0.399 176.990 176.600 -0.016 0.000 0.960 180 K CA -0.250 56.041 56.287 0.007 0.000 0.872 180 K CB 0.922 33.444 32.500 0.036 0.000 1.079 180 K HN -0.005 nan 8.250 nan 0.000 0.440 181 T N 2.406 116.949 114.554 -0.018 0.000 2.817 181 T HA 0.444 4.794 4.350 -0.000 0.000 0.295 181 T C -0.301 174.364 174.700 -0.058 0.000 0.958 181 T CA -0.204 61.852 62.100 -0.073 0.000 1.157 181 T CB 0.712 69.547 68.868 -0.054 0.000 0.898 181 T HN 0.660 nan 8.240 nan 0.000 0.536 182 A N 3.186 125.918 122.820 -0.147 0.000 2.435 182 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 182 A C -1.702 175.771 177.584 -0.184 0.000 1.147 182 A CA -0.939 51.060 52.037 -0.063 0.000 0.775 182 A CB 1.363 20.339 19.000 -0.039 0.000 1.340 182 A HN 0.756 nan 8.150 nan 0.000 0.427 183 Y N -0.462 119.879 120.300 0.069 0.000 2.433 183 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 183 Y C 0.061 176.000 175.900 0.066 0.000 1.026 183 Y CA -0.456 57.713 58.100 0.115 0.000 1.037 183 Y CB 2.043 40.641 38.460 0.231 0.000 1.245 183 Y HN 0.808 nan 8.280 nan 0.000 0.443 184 R N 3.337 123.967 120.500 0.216 0.000 2.393 184 R HA 0.626 4.965 4.340 -0.000 0.000 0.310 184 R C -2.075 174.371 176.300 0.243 0.000 0.968 184 R CA -0.527 55.641 56.100 0.114 0.000 0.867 184 R CB 0.785 31.109 30.300 0.041 0.000 1.124 184 R HN 0.657 nan 8.270 nan 0.000 0.450 185 F N 4.572 124.539 119.950 0.029 0.000 2.659 185 F HA 0.362 4.889 4.527 -0.001 0.000 0.342 185 F C -1.392 174.516 175.800 0.180 0.000 1.168 185 F CA -0.864 57.210 58.000 0.124 0.000 1.003 185 F CB 1.208 40.314 39.000 0.177 0.000 1.267 185 F HN 0.529 nan 8.300 nan 0.000 0.463 186 D N 6.476 126.746 120.400 -0.217 0.000 2.175 186 D HA 0.460 5.099 4.640 -0.000 0.000 0.248 186 D C -0.155 175.957 176.300 -0.313 0.000 1.047 186 D CA 0.089 54.025 54.000 -0.107 0.000 0.883 186 D CB 2.433 43.294 40.800 0.101 0.000 1.180 186 D HN 0.422 nan 8.370 nan 0.000 0.438 187 I N 1.844 122.371 120.570 -0.071 0.000 2.378 187 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 187 I C 0.235 176.431 176.117 0.131 0.000 0.992 187 I CA -0.750 60.516 61.300 -0.056 0.000 1.154 187 I CB 1.326 39.374 38.000 0.081 0.000 1.315 187 I HN -0.030 nan 8.210 nan 0.000 0.448 188 R N 6.415 126.958 120.500 0.072 0.000 2.275 188 R HA 0.444 4.784 4.340 -0.000 0.000 0.326 188 R C 0.614 177.019 176.300 0.176 0.000 0.973 188 R CA -0.536 55.636 56.100 0.121 0.000 0.854 188 R CB 1.573 31.881 30.300 0.013 0.000 1.156 188 R HN 0.676 nan 8.270 nan 0.000 0.487 189 I N 0.868 121.575 120.570 0.229 0.000 2.226 189 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 189 I C 1.052 177.300 176.117 0.218 0.000 1.100 189 I CA 1.572 63.031 61.300 0.265 0.000 1.374 189 I CB 0.080 38.148 38.000 0.113 0.000 1.057 189 I HN 0.535 nan 8.210 nan 0.000 0.413 190 Q N -0.526 119.347 119.800 0.122 0.000 2.377 190 Q HA 0.475 4.815 4.340 -0.000 0.000 0.279 190 Q C -0.343 175.675 176.000 0.030 0.000 1.049 190 Q CA 0.057 55.903 55.803 0.072 0.000 0.825 190 Q CB 2.233 31.000 28.738 0.049 0.000 1.401 190 Q HN 0.320 nan 8.270 nan 0.000 0.404 191 G N 2.088 110.895 108.800 0.011 0.000 2.484 191 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.225 191 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.225 191 G C -0.784 174.098 174.900 -0.030 0.000 1.250 191 G CA -0.148 44.944 45.100 -0.014 0.000 0.926 191 G HN 0.721 nan 8.290 nan 0.000 0.581 192 E N 1.701 121.874 120.200 -0.046 0.000 2.606 192 E HA 0.351 4.701 4.350 -0.000 0.000 0.248 192 E C 1.339 177.897 176.600 -0.070 0.000 1.005 192 E CA 1.329 57.694 56.400 -0.058 0.000 0.946 192 E CB -0.617 29.041 29.700 -0.069 0.000 0.928 192 E HN 2.312 nan 8.360 nan 0.000 0.494 193 G N 4.101 112.861 108.800 -0.066 0.000 2.198 193 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 193 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 193 G C 0.080 174.927 174.900 -0.089 0.000 1.042 193 G CA 0.508 45.561 45.100 -0.078 0.000 0.791 193 G HN 0.684 nan 8.290 nan 0.000 0.502 194 E N 0.744 120.900 120.200 -0.073 0.000 2.465 194 E HA 0.263 4.613 4.350 -0.000 0.000 0.260 194 E C 0.666 177.159 176.600 -0.178 0.000 0.980 194 E CA 0.359 56.716 56.400 -0.071 0.000 0.927 194 E CB 0.262 29.946 29.700 -0.027 0.000 0.934 194 E HN 0.240 nan 8.360 nan 0.000 0.459 195 T N 3.440 117.821 114.554 -0.288 0.000 2.901 195 T HA 0.081 4.430 4.350 -0.000 0.000 0.301 195 T C -0.056 174.096 174.700 -0.912 0.000 1.012 195 T CA -0.667 61.108 62.100 -0.543 0.000 1.135 195 T CB 0.990 69.481 68.868 -0.627 0.000 0.936 195 T HN 0.287 nan 8.240 nan 0.000 0.539 196 V N 4.325 123.841 119.914 -0.664 0.000 2.585 196 V HA 0.183 4.302 4.120 -0.000 0.000 0.296 196 V C -0.340 175.154 176.094 -0.999 0.000 1.035 196 V CA 0.370 62.272 62.300 -0.662 0.000 1.084 196 V CB -0.462 31.059 31.823 -0.503 0.000 0.953 196 V HN 0.628 nan 8.190 nan 0.000 0.483 197 F N 4.841 124.588 119.950 -0.339 0.000 2.520 197 F HA 0.679 5.205 4.527 -0.000 0.000 0.322 197 F C -0.200 175.476 175.800 -0.206 0.000 1.103 197 F CA -0.951 56.901 58.000 -0.247 0.000 0.926 197 F CB 1.364 40.303 39.000 -0.102 0.000 1.154 197 F HN 0.246 nan 8.300 nan 0.000 0.453 198 F N 0.720 120.858 119.950 0.312 0.000 2.440 198 F HA 0.491 5.017 4.527 -0.001 0.000 0.328 198 F C -0.125 175.742 175.800 0.111 0.000 1.070 198 F CA -0.977 57.159 58.000 0.228 0.000 1.011 198 F CB 1.129 40.320 39.000 0.317 0.000 1.226 198 F HN 0.281 nan 8.300 nan 0.000 0.491 199 D N 1.097 121.663 120.400 0.277 0.000 2.757 199 D HA 0.535 5.175 4.640 -0.000 0.000 0.249 199 D C -1.242 175.075 176.300 0.029 0.000 1.168 199 D CA -0.227 53.772 54.000 -0.001 0.000 0.870 199 D CB 0.983 41.795 40.800 0.020 0.000 1.411 199 D HN 0.270 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.913 119.950 -0.062 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 200 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574