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 1ykl_1_K 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 1.600 122.171 120.570 0.002 0.000 2.371 2 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 2 I C 0.408 176.526 176.117 0.002 0.000 1.028 2 I CA -0.160 61.141 61.300 0.002 0.000 1.345 2 I CB 0.522 38.524 38.000 0.003 0.000 1.407 2 I HN 0.285 nan 8.210 nan 0.000 0.501 3 E N 5.915 126.116 120.200 0.002 0.000 2.195 3 E HA 0.487 4.836 4.350 -0.000 0.000 0.271 3 E C -0.746 175.855 176.600 0.002 0.000 0.923 3 E CA -0.923 55.478 56.400 0.002 0.000 0.790 3 E CB 2.639 32.340 29.700 0.001 0.000 1.155 3 E HN 0.171 nan 8.360 nan 0.000 0.402 4 L N 1.125 122.349 121.223 0.002 0.000 2.376 4 L HA 0.406 4.745 4.340 -0.000 0.000 0.267 4 L C 0.361 177.232 176.870 0.001 0.000 1.035 4 L CA -0.921 53.920 54.840 0.002 0.000 0.800 4 L CB 0.304 42.365 42.059 0.003 0.000 1.290 4 L HN 0.452 nan 8.230 nan 0.000 0.462 5 L N 1.944 123.168 121.223 0.001 0.000 2.525 5 L HA 0.130 4.469 4.340 -0.000 0.000 0.278 5 L C -1.809 175.062 176.870 0.001 0.000 1.218 5 L CA -1.371 53.469 54.840 0.001 0.000 0.878 5 L CB -0.289 41.770 42.059 0.000 0.000 1.127 5 L HN 0.461 nan 8.230 nan 0.000 0.492 6 P HA 0.125 nan 4.420 nan 0.000 0.277 6 P C -0.490 176.811 177.300 0.003 0.000 1.240 6 P CA -0.632 62.469 63.100 0.002 0.000 0.798 6 P CB 0.598 32.298 31.700 0.001 0.000 0.979 7 E N 0.690 120.892 120.200 0.004 0.000 2.418 7 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 7 E C -0.409 176.196 176.600 0.007 0.000 1.070 7 E CA 0.006 56.410 56.400 0.007 0.000 0.931 7 E CB 0.358 30.064 29.700 0.011 0.000 0.954 7 E HN 0.350 nan 8.360 nan 0.000 0.439 8 T N 5.000 119.560 114.554 0.009 0.000 2.928 8 T HA 0.124 4.474 4.350 -0.000 0.000 0.305 8 T C -2.118 172.590 174.700 0.014 0.000 1.035 8 T CA -0.826 61.279 62.100 0.009 0.000 1.145 8 T CB 0.633 69.506 68.868 0.009 0.000 0.963 8 T HN 0.385 nan 8.240 nan 0.000 0.545 9 P HA 0.225 nan 4.420 nan 0.000 0.274 9 P C -0.527 176.786 177.300 0.023 0.000 1.231 9 P CA -0.365 62.742 63.100 0.012 0.000 0.790 9 P CB 0.600 32.303 31.700 0.005 0.000 0.951 10 S N 1.936 117.654 115.700 0.030 0.000 2.601 10 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 10 S C -0.619 174.004 174.600 0.039 0.000 1.305 10 S CA -0.396 57.837 58.200 0.054 0.000 1.022 10 S CB 0.028 63.271 63.200 0.073 0.000 0.940 10 S HN 0.264 nan 8.310 nan 0.000 0.525 11 Q N 1.421 121.251 119.800 0.051 0.000 2.421 11 Q HA 0.281 4.621 4.340 -0.000 0.000 0.280 11 Q C -0.230 175.801 176.000 0.052 0.000 1.085 11 Q CA -0.645 55.178 55.803 0.034 0.000 0.807 11 Q CB 1.576 30.326 28.738 0.019 0.000 1.405 11 Q HN 0.832 nan 8.270 nan 0.000 0.419 12 T N -0.113 114.461 114.554 0.034 0.000 2.856 12 T HA 0.075 4.425 4.350 -0.000 0.000 0.329 12 T C 1.114 175.847 174.700 0.054 0.000 1.094 12 T CA 0.878 63.007 62.100 0.048 0.000 1.112 12 T CB 0.434 69.311 68.868 0.016 0.000 1.009 12 T HN 0.648 nan 8.240 nan 0.000 0.550 13 A N 2.800 125.669 122.820 0.081 0.000 2.067 13 A HA 0.519 4.839 4.320 -0.000 0.000 0.217 13 A C 1.440 178.998 177.584 -0.043 0.000 1.156 13 A CA 0.966 53.016 52.037 0.021 0.000 0.683 13 A CB -1.270 17.763 19.000 0.055 0.000 0.808 13 A HN 2.034 nan 8.150 nan 0.000 0.455 14 G N -1.026 107.753 108.800 -0.035 0.000 2.795 14 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.664 14 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.664 14 G C -1.691 173.105 174.900 -0.174 0.000 1.381 14 G CA -0.195 44.849 45.100 -0.093 0.000 0.853 14 G HN 0.176 nan 8.290 nan 0.000 0.545 15 P HA 0.105 nan 4.420 nan 0.000 0.245 15 P C 0.064 177.092 177.300 -0.453 0.000 1.212 15 P CA 1.057 63.895 63.100 -0.436 0.000 0.774 15 P CB 0.004 31.291 31.700 -0.688 0.000 0.999 16 Y N -1.757 118.471 120.300 -0.120 0.000 2.716 16 Y HA 0.159 4.709 4.550 -0.001 0.000 0.260 16 Y C 2.003 177.764 175.900 -0.231 0.000 1.141 16 Y CA -0.979 57.033 58.100 -0.146 0.000 1.168 16 Y CB -0.592 37.820 38.460 -0.080 0.000 1.189 16 Y HN -0.272 nan 8.280 nan 0.000 0.549 17 V N 0.255 120.021 119.914 -0.247 0.000 2.370 17 V HA -0.382 3.738 4.120 -0.000 0.000 0.252 17 V C 1.859 177.744 176.094 -0.347 0.000 1.068 17 V CA 2.595 64.683 62.300 -0.353 0.000 1.061 17 V CB -0.165 31.404 31.823 -0.423 0.000 0.656 17 V HN 0.636 nan 8.190 nan 0.000 0.455 18 H N 0.493 119.554 119.070 -0.015 0.000 2.319 18 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 18 H C 2.274 177.582 175.328 -0.034 0.000 1.092 18 H CA 2.207 58.258 56.048 0.005 0.000 1.302 18 H CB -0.555 29.262 29.762 0.092 0.000 1.373 18 H HN 0.641 nan 8.280 nan 0.000 0.497 19 I N -0.390 120.217 120.570 0.062 0.000 2.399 19 I HA -0.151 4.018 4.170 -0.000 0.000 0.254 19 I C 2.283 178.378 176.117 -0.037 0.000 1.146 19 I CA 1.978 63.280 61.300 0.003 0.000 1.412 19 I CB -0.302 37.683 38.000 -0.024 0.000 1.076 19 I HN 0.241 nan 8.210 nan 0.000 0.432 20 G N 1.243 109.999 108.800 -0.074 0.000 2.510 20 G HA2 0.216 4.176 3.960 -0.000 0.000 0.212 20 G HA3 0.216 4.176 3.960 -0.000 0.000 0.212 20 G C 1.316 176.149 174.900 -0.111 0.000 1.151 20 G CA 0.457 45.497 45.100 -0.100 0.000 0.817 20 G HN 0.474 nan 8.290 nan 0.000 0.534 21 L N -0.635 120.492 121.223 -0.160 0.000 3.086 21 L HA 0.592 4.931 4.340 -0.000 0.000 0.274 21 L C 0.779 177.729 176.870 0.134 0.000 1.184 21 L CA 0.126 54.902 54.840 -0.106 0.000 1.002 21 L CB 1.041 42.856 42.059 -0.406 0.000 1.383 21 L HN 0.110 nan 8.230 nan 0.000 0.582 22 A N -0.068 122.818 122.820 0.110 0.000 3.410 22 A HA 0.515 4.835 4.320 -0.000 0.000 0.276 22 A C 0.574 178.097 177.584 -0.102 0.000 0.995 22 A CA -0.259 51.828 52.037 0.084 0.000 0.934 22 A CB 0.091 19.313 19.000 0.370 0.000 1.191 22 A HN 0.086 nan 8.150 nan 0.000 0.511 23 L N 0.377 121.525 121.223 -0.125 0.000 1.989 23 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 23 L C 2.429 179.194 176.870 -0.174 0.000 1.071 23 L CA 2.610 57.384 54.840 -0.111 0.000 0.749 23 L CB -0.734 41.278 42.059 -0.077 0.000 0.890 23 L HN 0.825 nan 8.230 nan 0.000 0.431 24 E N -0.080 119.930 120.200 -0.315 0.000 2.013 24 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 24 E C 2.207 178.626 176.600 -0.301 0.000 1.018 24 E CA 1.623 57.816 56.400 -0.345 0.000 0.834 24 E CB -0.328 29.028 29.700 -0.573 0.000 0.770 24 E HN 0.353 nan 8.360 nan 0.000 0.459 25 A N 0.542 123.092 122.820 -0.450 0.000 2.042 25 A HA -0.161 4.159 4.320 -0.000 0.000 0.222 25 A C 2.115 179.626 177.584 -0.122 0.000 1.167 25 A CA 1.948 53.834 52.037 -0.250 0.000 0.649 25 A CB -0.818 18.034 19.000 -0.247 0.000 0.809 25 A HN 0.437 nan 8.150 nan 0.000 0.457 26 A N -0.858 121.923 122.820 -0.065 0.000 2.532 26 A HA 0.475 4.795 4.320 -0.000 0.000 0.273 26 A C 1.341 178.921 177.584 -0.006 0.000 1.342 26 A CA 0.613 52.672 52.037 0.038 0.000 0.929 26 A CB -1.370 17.701 19.000 0.119 0.000 1.051 26 A HN 1.801 nan 8.150 nan 0.000 0.521 27 G N 0.610 109.385 108.800 -0.041 0.000 2.332 27 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.277 27 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.277 27 G C -0.328 174.549 174.900 -0.039 0.000 0.884 27 G CA 0.630 45.706 45.100 -0.039 0.000 1.251 27 G HN 0.512 nan 8.290 nan 0.000 0.462 28 N N 0.025 118.694 118.700 -0.051 0.000 2.242 28 N HA 0.568 5.308 4.740 -0.000 0.000 0.292 28 N C -2.383 173.095 175.510 -0.052 0.000 1.125 28 N CA -1.618 51.404 53.050 -0.047 0.000 0.783 28 N CB 2.359 40.819 38.487 -0.045 0.000 1.558 28 N HN 0.054 nan 8.380 nan 0.000 0.472 29 P HA 0.036 nan 4.420 nan 0.000 0.264 29 P C -0.427 176.848 177.300 -0.041 0.000 1.183 29 P CA 0.148 63.225 63.100 -0.038 0.000 0.763 29 P CB 0.052 31.735 31.700 -0.029 0.000 0.807 30 T N 2.159 116.688 114.554 -0.041 0.000 2.902 30 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 30 T C 0.574 175.264 174.700 -0.016 0.000 0.992 30 T CA -0.830 61.247 62.100 -0.038 0.000 1.015 30 T CB 1.258 70.096 68.868 -0.050 0.000 1.044 30 T HN 0.274 nan 8.240 nan 0.000 0.520 31 R N 0.002 120.500 120.500 -0.003 0.000 2.606 31 R HA 0.370 4.710 4.340 -0.000 0.000 0.249 31 R C 0.932 177.245 176.300 0.022 0.000 1.127 31 R CA -0.814 55.291 56.100 0.009 0.000 1.133 31 R CB 0.284 30.592 30.300 0.014 0.000 1.243 31 R HN 0.581 nan 8.270 nan 0.000 0.558 32 D N 0.968 121.385 120.400 0.028 0.000 2.087 32 D HA -0.141 4.499 4.640 -0.000 0.000 0.192 32 D C -0.013 176.320 176.300 0.055 0.000 0.993 32 D CA 1.645 55.667 54.000 0.036 0.000 0.828 32 D CB 0.117 40.938 40.800 0.035 0.000 0.968 32 D HN 0.355 nan 8.370 nan 0.000 0.448 33 Q N 1.030 120.870 119.800 0.067 0.000 2.360 33 Q HA 0.253 4.593 4.340 -0.000 0.000 0.254 33 Q C -0.525 175.549 176.000 0.122 0.000 0.975 33 Q CA -0.210 55.654 55.803 0.103 0.000 0.912 33 Q CB 1.499 30.302 28.738 0.109 0.000 1.212 33 Q HN 0.063 nan 8.270 nan 0.000 0.452 34 E N 2.462 122.756 120.200 0.156 0.000 2.238 34 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 34 E C -0.695 176.083 176.600 0.297 0.000 0.887 34 E CA -0.806 55.704 56.400 0.184 0.000 0.769 34 E CB 2.178 31.961 29.700 0.138 0.000 1.187 34 E HN 0.521 nan 8.360 nan 0.000 0.416 35 I N 2.678 123.442 120.570 0.323 0.000 2.291 35 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 35 I C 0.171 176.561 176.117 0.455 0.000 1.050 35 I CA -0.319 61.194 61.300 0.356 0.000 1.245 35 I CB 0.738 38.856 38.000 0.196 0.000 1.405 35 I HN 0.276 nan 8.210 nan 0.000 0.478 36 W N 5.814 127.226 121.300 0.186 0.000 4.003 36 W HA 0.189 4.848 4.660 -0.001 0.000 0.413 36 W C 0.410 176.989 176.519 0.099 0.000 1.209 36 W CA -0.372 57.052 57.345 0.131 0.000 0.900 36 W CB 1.069 30.607 29.460 0.131 0.000 2.040 36 W HN 0.510 nan 8.180 nan 0.000 0.640 37 N N 1.619 119.891 118.700 -0.713 0.000 2.383 37 N HA -0.036 4.703 4.740 -0.000 0.000 0.192 37 N C 0.011 175.503 175.510 -0.029 0.000 1.141 37 N CA 0.057 52.842 53.050 -0.441 0.000 0.851 37 N CB -0.225 37.944 38.487 -0.530 0.000 0.976 37 N HN 0.268 nan 8.380 nan 0.000 0.465 38 R N 0.701 121.237 120.500 0.061 0.000 2.471 38 R HA 0.264 4.604 4.340 -0.000 0.000 0.292 38 R C -0.025 176.301 176.300 0.043 0.000 1.192 38 R CA -0.456 55.721 56.100 0.129 0.000 1.257 38 R CB 0.118 30.490 30.300 0.120 0.000 1.130 38 R HN -0.113 nan 8.270 nan 0.000 0.558 39 L N 2.181 123.406 121.223 0.003 0.000 2.217 39 L HA 0.195 4.535 4.340 -0.000 0.000 0.211 39 L C 0.823 177.593 176.870 -0.167 0.000 1.107 39 L CA 1.383 56.139 54.840 -0.141 0.000 0.783 39 L CB -0.205 41.716 42.059 -0.230 0.000 0.919 39 L HN 0.655 nan 8.230 nan 0.000 0.442 40 A N -0.740 122.098 122.820 0.031 0.000 2.343 40 A HA 0.514 4.833 4.320 -0.000 0.000 0.316 40 A C -0.064 177.599 177.584 0.132 0.000 1.104 40 A CA -0.671 51.439 52.037 0.121 0.000 0.768 40 A CB 0.627 19.667 19.000 0.067 0.000 1.213 40 A HN 0.030 nan 8.150 nan 0.000 0.456 41 K N 2.445 122.921 120.400 0.128 0.000 2.258 41 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 41 K C -1.656 175.077 176.600 0.222 0.000 1.007 41 K CA -1.546 54.816 56.287 0.125 0.000 0.941 41 K CB 0.744 33.294 32.500 0.084 0.000 0.966 41 K HN 0.355 nan 8.250 nan 0.000 0.480 42 P HA -0.187 nan 4.420 nan 0.000 0.219 42 P C -0.115 177.202 177.300 0.028 0.000 1.146 42 P CA 1.222 64.369 63.100 0.078 0.000 0.808 42 P CB 0.054 31.749 31.700 -0.008 0.000 0.779 43 D N -0.864 119.581 120.400 0.075 0.000 2.663 43 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 43 D C 0.054 176.423 176.300 0.115 0.000 1.218 43 D CA -0.154 53.880 54.000 0.057 0.000 0.846 43 D CB -0.229 40.593 40.800 0.037 0.000 1.014 43 D HN 0.046 nan 8.370 nan 0.000 0.476 44 A N 1.841 124.810 122.820 0.248 0.000 2.330 44 A HA 0.550 4.870 4.320 -0.000 0.000 0.327 44 A C -2.485 175.232 177.584 0.222 0.000 1.155 44 A CA -1.608 50.556 52.037 0.211 0.000 0.803 44 A CB 1.261 20.368 19.000 0.180 0.000 1.208 44 A HN 0.008 nan 8.150 nan 0.000 0.477 45 P HA 0.373 nan 4.420 nan 0.000 0.264 45 P C 0.474 177.731 177.300 -0.072 0.000 1.183 45 P CA 1.405 64.498 63.100 -0.012 0.000 0.763 45 P CB 0.646 32.301 31.700 -0.075 0.000 0.807 46 G N 1.667 110.448 108.800 -0.032 0.000 2.423 46 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.684 46 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.684 46 G C -1.201 173.726 174.900 0.044 0.000 1.309 46 G CA -0.779 44.276 45.100 -0.075 0.000 0.950 46 G HN 0.675 nan 8.290 nan 0.000 0.587 47 E N 0.484 120.672 120.200 -0.020 0.000 2.104 47 E HA 0.229 4.579 4.350 -0.000 0.000 0.278 47 E C 0.165 176.822 176.600 0.095 0.000 1.127 47 E CA -0.415 56.006 56.400 0.035 0.000 0.897 47 E CB -0.094 29.584 29.700 -0.035 0.000 1.043 47 E HN 0.484 nan 8.360 nan 0.000 0.410 48 H N 5.849 124.915 119.070 -0.008 0.000 2.899 48 H HA 0.147 4.703 4.556 -0.000 0.000 0.303 48 H C 0.512 175.877 175.328 0.061 0.000 1.042 48 H CA -0.020 56.048 56.048 0.033 0.000 1.479 48 H CB 0.492 30.285 29.762 0.050 0.000 1.493 48 H HN 0.503 nan 8.280 nan 0.000 0.534 49 I N 0.966 121.631 120.570 0.160 0.000 3.294 49 I HA 0.501 4.671 4.170 -0.000 0.000 0.311 49 I C -1.396 174.820 176.117 0.164 0.000 1.111 49 I CA -1.391 60.017 61.300 0.179 0.000 0.976 49 I CB 2.407 40.556 38.000 0.248 0.000 1.260 49 I HN 0.293 nan 8.210 nan 0.000 0.474 50 L N 2.961 124.273 121.223 0.149 0.000 2.404 50 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 50 L C -1.685 175.234 176.870 0.082 0.000 0.980 50 L CA -0.243 54.623 54.840 0.042 0.000 0.836 50 L CB 1.554 43.623 42.059 0.017 0.000 1.238 50 L HN 0.611 nan 8.230 nan 0.000 0.408 51 L N 6.379 127.636 121.223 0.058 0.000 2.309 51 L HA 0.691 5.031 4.340 -0.000 0.000 0.282 51 L C -0.604 176.162 176.870 -0.174 0.000 1.036 51 L CA -0.694 54.215 54.840 0.114 0.000 0.806 51 L CB 1.589 43.838 42.059 0.318 0.000 1.220 51 L HN 0.583 nan 8.230 nan 0.000 0.429 52 L N 0.675 121.680 121.223 -0.364 0.000 2.469 52 L HA 1.064 5.404 4.340 -0.000 0.000 0.256 52 L C -0.540 175.678 176.870 -1.086 0.000 1.006 52 L CA -0.311 53.990 54.840 -0.899 0.000 0.832 52 L CB 1.348 43.105 42.059 -0.502 0.000 1.421 52 L HN 0.658 nan 8.230 nan 0.000 0.410 53 G N 0.712 108.537 108.800 -1.626 0.000 2.428 53 G HA2 0.502 4.462 3.960 -0.000 0.000 0.304 53 G HA3 0.502 4.462 3.960 -0.000 0.000 0.304 53 G C -2.048 172.495 174.900 -0.595 0.000 1.303 53 G CA -0.522 44.076 45.100 -0.836 0.000 0.825 53 G HN 0.745 nan 8.290 nan 0.000 0.484 54 Q N -1.276 118.430 119.800 -0.157 0.000 2.423 54 Q HA 0.668 5.008 4.340 -0.000 0.000 0.278 54 Q C -1.250 174.710 176.000 -0.068 0.000 1.097 54 Q CA -0.905 54.828 55.803 -0.117 0.000 0.809 54 Q CB 3.333 31.927 28.738 -0.241 0.000 1.391 54 Q HN 0.396 nan 8.270 nan 0.000 0.428 55 V N 1.798 121.617 119.914 -0.159 0.000 2.495 55 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 55 V C -1.309 174.579 176.094 -0.342 0.000 1.031 55 V CA -0.680 61.565 62.300 -0.092 0.000 0.871 55 V CB 0.885 32.716 31.823 0.013 0.000 0.988 55 V HN 0.623 nan 8.190 nan 0.000 0.432 56 Y N 2.280 122.595 120.300 0.026 0.000 2.446 56 Y HA 0.509 5.059 4.550 -0.001 0.000 0.338 56 Y C 0.449 176.350 175.900 0.002 0.000 1.055 56 Y CA -0.946 57.157 58.100 0.006 0.000 1.101 56 Y CB 1.527 39.976 38.460 -0.019 0.000 1.221 56 Y HN 0.850 nan 8.280 nan 0.000 0.460 57 D N -0.124 120.336 120.400 0.101 0.000 2.440 57 D HA 0.196 4.836 4.640 -0.000 0.000 0.269 57 D C 1.332 177.653 176.300 0.035 0.000 1.249 57 D CA -0.398 53.635 54.000 0.055 0.000 1.055 57 D CB 0.315 41.139 40.800 0.040 0.000 1.104 57 D HN 0.642 nan 8.370 nan 0.000 0.561 58 G N -1.337 107.464 108.800 0.002 0.000 2.744 58 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.211 58 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.211 58 G C 0.897 175.754 174.900 -0.073 0.000 1.143 58 G CA -0.052 45.036 45.100 -0.020 0.000 0.788 58 G HN 0.397 nan 8.290 nan 0.000 0.534 59 N N 0.325 118.942 118.700 -0.139 0.000 2.336 59 N HA 0.111 4.851 4.740 -0.000 0.000 0.189 59 N C 1.765 176.974 175.510 -0.502 0.000 1.113 59 N CA 0.845 53.716 53.050 -0.299 0.000 0.858 59 N CB 0.562 38.851 38.487 -0.329 0.000 0.970 59 N HN 0.372 nan 8.380 nan 0.000 0.471 60 G N 0.183 108.813 108.800 -0.282 0.000 2.175 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 60 G C -0.238 174.686 174.900 0.040 0.000 0.982 60 G CA -0.117 44.894 45.100 -0.149 0.000 0.641 60 G HN 0.552 nan 8.290 nan 0.000 0.527 61 H N 0.099 119.272 119.070 0.172 0.000 2.683 61 H HA 0.524 5.079 4.556 -0.001 0.000 0.339 61 H C 1.081 176.445 175.328 0.060 0.000 1.081 61 H CA -0.811 55.313 56.048 0.127 0.000 1.432 61 H CB 0.887 30.683 29.762 0.057 0.000 1.462 61 H HN 0.222 nan 8.280 nan 0.000 0.557 62 L N 3.018 124.292 121.223 0.085 0.000 2.514 62 L HA -0.034 4.306 4.340 -0.000 0.000 0.280 62 L C -0.081 176.705 176.870 -0.140 0.000 1.223 62 L CA -0.095 54.634 54.840 -0.186 0.000 0.864 62 L CB 0.399 42.336 42.059 -0.203 0.000 1.118 62 L HN 0.416 nan 8.230 nan 0.000 0.494 63 V N 5.371 125.180 119.914 -0.176 0.000 2.334 63 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 63 V C 1.036 177.044 176.094 -0.142 0.000 1.040 63 V CA -0.174 62.063 62.300 -0.105 0.000 0.866 63 V CB 0.904 32.698 31.823 -0.048 0.000 1.019 63 V HN 0.698 nan 8.190 nan 0.000 0.468 64 R N 2.543 122.891 120.500 -0.253 0.000 2.359 64 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 64 R C 0.003 176.194 176.300 -0.181 0.000 0.913 64 R CA 0.360 56.233 56.100 -0.377 0.000 1.075 64 R CB 0.257 29.957 30.300 -1.001 0.000 1.087 64 R HN 0.873 nan 8.270 nan 0.000 0.515 65 D N -1.165 119.262 120.400 0.046 0.000 2.620 65 D HA -0.024 4.615 4.640 -0.000 0.000 0.260 65 D C 0.254 176.747 176.300 0.321 0.000 1.367 65 D CA -0.369 53.818 54.000 0.312 0.000 0.805 65 D CB -0.017 40.977 40.800 0.323 0.000 1.096 65 D HN -0.065 nan 8.370 nan 0.000 0.488 66 S N -0.200 115.651 115.700 0.251 0.000 2.608 66 S HA 0.581 5.051 4.470 -0.000 0.000 0.261 66 S C -0.253 174.608 174.600 0.436 0.000 1.314 66 S CA -0.668 57.693 58.200 0.267 0.000 0.992 66 S CB 0.858 64.153 63.200 0.159 0.000 0.935 66 S HN 0.267 nan 8.310 nan 0.000 0.564 67 F N 0.071 120.159 119.950 0.230 0.000 2.608 67 F HA 0.745 5.272 4.527 -0.001 0.000 0.309 67 F C -2.115 173.813 175.800 0.212 0.000 1.103 67 F CA -1.086 57.053 58.000 0.233 0.000 0.954 67 F CB 1.216 40.345 39.000 0.216 0.000 1.267 67 F HN 0.629 nan 8.300 nan 0.000 0.444 68 L N 4.820 125.555 121.223 -0.813 0.000 2.455 68 L HA 0.510 4.849 4.340 -0.000 0.000 0.264 68 L C -1.161 175.281 176.870 -0.713 0.000 0.968 68 L CA -0.362 54.147 54.840 -0.552 0.000 0.827 68 L CB 2.461 44.155 42.059 -0.608 0.000 1.317 68 L HN 0.608 nan 8.230 nan 0.000 0.407 69 E N 2.009 121.996 120.200 -0.355 0.000 2.212 69 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 69 E C -1.278 175.210 176.600 -0.186 0.000 0.902 69 E CA -0.849 55.360 56.400 -0.318 0.000 0.779 69 E CB 3.105 32.822 29.700 0.028 0.000 1.172 69 E HN 0.355 nan 8.360 nan 0.000 0.409 70 V N -0.538 119.197 119.914 -0.297 0.000 2.769 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 70 V C -0.997 175.190 176.094 0.154 0.000 1.061 70 V CA -0.913 61.334 62.300 -0.088 0.000 0.931 70 V CB 2.173 33.888 31.823 -0.180 0.000 1.010 70 V HN 0.804 nan 8.190 nan 0.000 0.433 71 W N 5.169 126.492 121.300 0.039 0.000 2.957 71 W HA 0.713 5.373 4.660 0.000 0.000 0.336 71 W C -1.558 175.074 176.519 0.189 0.000 1.087 71 W CA -0.502 56.950 57.345 0.180 0.000 1.235 71 W CB 2.192 31.803 29.460 0.252 0.000 1.399 71 W HN 1.026 nan 8.180 nan 0.000 0.480 72 Q N 3.652 123.352 119.800 -0.167 0.000 2.472 72 Q HA 0.696 5.036 4.340 -0.000 0.000 0.281 72 Q C -1.466 174.090 176.000 -0.741 0.000 0.997 72 Q CA -0.979 54.614 55.803 -0.350 0.000 0.828 72 Q CB 1.786 30.412 28.738 -0.187 0.000 1.443 72 Q HN 0.434 nan 8.270 nan 0.000 0.390 73 A N 1.537 123.678 122.820 -1.132 0.000 2.386 73 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 73 A C -0.241 177.012 177.584 -0.551 0.000 1.082 73 A CA 0.160 51.554 52.037 -1.070 0.000 0.789 73 A CB -0.090 18.317 19.000 -0.988 0.000 1.025 73 A HN 0.833 nan 8.150 nan 0.000 0.490 74 D N 0.732 120.804 120.400 -0.547 0.000 2.376 74 D HA 0.368 5.008 4.640 -0.000 0.000 0.268 74 D C 1.179 177.121 176.300 -0.597 0.000 1.252 74 D CA 0.193 53.634 54.000 -0.931 0.000 1.041 74 D CB -0.074 40.196 40.800 -0.884 0.000 1.109 74 D HN 0.450 nan 8.370 nan 0.000 0.552 75 A N -0.815 121.669 122.820 -0.561 0.000 2.067 75 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 75 A C 1.334 178.756 177.584 -0.269 0.000 1.158 75 A CA 0.882 52.700 52.037 -0.364 0.000 0.661 75 A CB -0.657 18.162 19.000 -0.302 0.000 0.801 75 A HN 0.492 nan 8.150 nan 0.000 0.452 76 N N -0.463 118.081 118.700 -0.261 0.000 2.235 76 N HA 0.180 4.919 4.740 -0.000 0.000 0.209 76 N C 0.868 176.268 175.510 -0.183 0.000 1.122 76 N CA 0.782 53.720 53.050 -0.186 0.000 0.845 76 N CB 0.417 38.816 38.487 -0.148 0.000 1.004 76 N HN 0.537 nan 8.380 nan 0.000 0.499 77 G N 1.356 110.008 108.800 -0.247 0.000 2.273 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 77 G C -0.425 174.335 174.900 -0.233 0.000 1.047 77 G CA 0.088 45.040 45.100 -0.246 0.000 0.869 77 G HN 0.358 nan 8.290 nan 0.000 0.502 78 E N -0.905 119.125 120.200 -0.283 0.000 2.248 78 E HA 0.415 4.765 4.350 -0.000 0.000 0.267 78 E C -1.012 175.420 176.600 -0.280 0.000 0.877 78 E CA -0.927 55.369 56.400 -0.172 0.000 0.759 78 E CB 1.590 31.231 29.700 -0.098 0.000 1.182 78 E HN 0.257 nan 8.360 nan 0.000 0.418 79 Y N 1.591 121.822 120.300 -0.115 0.000 2.365 79 Y HA 0.044 4.594 4.550 -0.000 0.000 0.340 79 Y C 0.598 176.463 175.900 -0.059 0.000 1.016 79 Y CA -0.312 57.657 58.100 -0.219 0.000 1.196 79 Y CB 0.893 39.232 38.460 -0.203 0.000 1.167 79 Y HN 0.162 nan 8.280 nan 0.000 0.509 80 Q N 4.071 123.913 119.800 0.071 0.000 2.490 80 Q HA 0.039 4.379 4.340 -0.000 0.000 0.226 80 Q C 0.512 176.684 176.000 0.286 0.000 1.132 80 Q CA -0.224 55.680 55.803 0.168 0.000 0.928 80 Q CB 0.555 29.393 28.738 0.167 0.000 1.299 80 Q HN 0.810 nan 8.270 nan 0.000 0.528 81 D N 0.417 121.041 120.400 0.373 0.000 2.310 81 D HA -0.111 4.528 4.640 -0.000 0.000 0.212 81 D C 0.259 176.740 176.300 0.303 0.000 0.965 81 D CA 0.319 54.590 54.000 0.452 0.000 0.879 81 D CB 0.194 41.217 40.800 0.371 0.000 0.921 81 D HN 0.274 nan 8.370 nan 0.000 0.510 82 A N 0.517 123.470 122.820 0.221 0.000 2.990 82 A HA 0.169 4.489 4.320 -0.000 0.000 0.282 82 A C -0.615 177.081 177.584 0.186 0.000 1.688 82 A CA -0.625 51.513 52.037 0.169 0.000 1.391 82 A CB -1.453 17.615 19.000 0.113 0.000 1.112 82 A HN 0.253 nan 8.150 nan 0.000 0.588 83 Y N 2.564 122.928 120.300 0.107 0.000 2.805 83 Y HA 0.094 4.644 4.550 -0.000 0.000 0.331 83 Y C 0.395 176.342 175.900 0.079 0.000 1.241 83 Y CA 1.348 59.512 58.100 0.107 0.000 1.546 83 Y CB 0.141 38.669 38.460 0.113 0.000 1.248 83 Y HN 0.669 nan 8.280 nan 0.000 0.559 84 N N 5.519 124.047 118.700 -0.286 0.000 2.371 84 N HA 0.121 4.861 4.740 -0.000 0.000 0.280 84 N C -0.084 175.257 175.510 -0.282 0.000 1.084 84 N CA -0.510 52.447 53.050 -0.153 0.000 0.892 84 N CB 1.289 39.749 38.487 -0.045 0.000 1.653 84 N HN 0.801 nan 8.380 nan 0.000 0.480 85 L N 1.833 122.985 121.223 -0.118 0.000 2.353 85 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 85 L C 1.573 178.408 176.870 -0.058 0.000 1.133 85 L CA 1.135 55.928 54.840 -0.079 0.000 0.798 85 L CB 0.060 42.142 42.059 0.038 0.000 0.922 85 L HN 0.603 nan 8.230 nan 0.000 0.445 86 E N -0.583 119.588 120.200 -0.048 0.000 2.170 86 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 86 E C 0.408 176.989 176.600 -0.031 0.000 0.981 86 E CA -0.258 56.128 56.400 -0.024 0.000 0.830 86 E CB 0.218 29.915 29.700 -0.005 0.000 0.775 86 E HN 0.392 nan 8.360 nan 0.000 0.470 87 N N 0.689 119.353 118.700 -0.060 0.000 2.292 87 N HA -0.108 4.632 4.740 -0.000 0.000 0.242 87 N C 0.473 175.971 175.510 -0.020 0.000 1.243 87 N CA 0.499 53.525 53.050 -0.040 0.000 0.851 87 N CB 0.616 39.053 38.487 -0.083 0.000 1.093 87 N HN 0.114 nan 8.380 nan 0.000 0.450 88 A N 1.334 124.175 122.820 0.035 0.000 2.014 88 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 88 A C 0.372 178.039 177.584 0.138 0.000 1.163 88 A CA 0.957 53.040 52.037 0.077 0.000 0.652 88 A CB -0.193 18.860 19.000 0.089 0.000 0.808 88 A HN 0.577 nan 8.150 nan 0.000 0.449 89 F N -0.317 119.600 119.950 -0.055 0.000 2.574 89 F HA 0.540 5.066 4.527 -0.000 0.000 0.313 89 F C -1.524 174.230 175.800 -0.078 0.000 1.130 89 F CA -1.367 56.590 58.000 -0.073 0.000 0.936 89 F CB 1.407 40.353 39.000 -0.090 0.000 1.219 89 F HN -0.099 nan 8.300 nan 0.000 0.445 90 N N 3.358 121.455 118.700 -1.006 0.000 2.392 90 N HA 0.206 4.945 4.740 -0.000 0.000 0.283 90 N C 0.224 175.236 175.510 -0.830 0.000 1.003 90 N CA -0.224 52.426 53.050 -0.668 0.000 0.892 90 N CB 2.143 40.310 38.487 -0.533 0.000 1.193 90 N HN 0.655 nan 8.380 nan 0.000 0.487 91 S N 1.235 116.759 115.700 -0.293 0.000 2.474 91 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 91 S C 0.320 175.034 174.600 0.189 0.000 0.997 91 S CA 0.739 58.854 58.200 -0.142 0.000 0.949 91 S CB -0.090 62.967 63.200 -0.238 0.000 0.766 91 S HN 0.508 nan 8.310 nan 0.000 0.517 92 F N 0.295 120.450 119.950 0.343 0.000 2.470 92 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 92 F C 0.328 176.280 175.800 0.254 0.000 1.072 92 F CA -0.225 58.036 58.000 0.436 0.000 0.989 92 F CB 1.492 40.757 39.000 0.440 0.000 1.193 92 F HN 0.005 nan 8.300 nan 0.000 0.481 93 G N 3.982 112.168 108.800 -1.022 0.000 2.576 93 G HA2 0.536 4.495 3.960 -0.000 0.000 0.290 93 G HA3 0.536 4.495 3.960 -0.000 0.000 0.290 93 G C -2.124 172.234 174.900 -0.904 0.000 1.442 93 G CA -1.164 43.521 45.100 -0.691 0.000 0.792 93 G HN 0.615 nan 8.290 nan 0.000 0.491 94 R N -0.215 119.922 120.500 -0.605 0.000 2.628 94 R HA 0.790 5.130 4.340 -0.000 0.000 0.288 94 R C -1.031 174.723 176.300 -0.911 0.000 0.980 94 R CA -0.711 55.031 56.100 -0.596 0.000 0.891 94 R CB 2.171 32.389 30.300 -0.138 0.000 1.188 94 R HN 0.638 nan 8.270 nan 0.000 0.450 95 T N -0.188 113.882 114.554 -0.808 0.000 2.804 95 T HA 0.859 5.209 4.350 -0.000 0.000 0.290 95 T C -1.641 172.902 174.700 -0.262 0.000 1.099 95 T CA -0.463 61.170 62.100 -0.778 0.000 1.011 95 T CB 1.972 70.584 68.868 -0.428 0.000 1.291 95 T HN 0.725 nan 8.240 nan 0.000 0.523 96 A N 1.064 123.966 122.820 0.138 0.000 2.604 96 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 96 A C -0.379 177.401 177.584 0.328 0.000 1.067 96 A CA -0.482 51.760 52.037 0.341 0.000 0.683 96 A CB 1.120 20.444 19.000 0.540 0.000 1.281 96 A HN 1.079 nan 8.150 nan 0.000 0.407 97 T N -0.017 114.711 114.554 0.290 0.000 2.744 97 T HA 0.638 4.987 4.350 -0.000 0.000 0.291 97 T C 0.354 175.133 174.700 0.131 0.000 0.957 97 T CA 0.280 62.508 62.100 0.214 0.000 1.002 97 T CB 0.727 69.705 68.868 0.184 0.000 0.919 97 T HN 1.590 nan 8.240 nan 0.000 0.468 98 T N 0.580 115.189 114.554 0.093 0.000 2.870 98 T HA 0.524 4.874 4.350 -0.000 0.000 0.277 98 T C 0.784 175.529 174.700 0.074 0.000 1.000 98 T CA -1.006 61.151 62.100 0.095 0.000 0.982 98 T CB 0.667 69.570 68.868 0.058 0.000 1.249 98 T HN 0.365 nan 8.240 nan 0.000 0.589 99 F N 0.990 120.983 119.950 0.072 0.000 2.134 99 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 99 F C 2.394 178.222 175.800 0.048 0.000 1.097 99 F CA 1.548 59.586 58.000 0.063 0.000 1.264 99 F CB -0.169 38.872 39.000 0.067 0.000 1.001 99 F HN 0.581 nan 8.300 nan 0.000 0.479 100 D N 0.098 120.629 120.400 0.218 0.000 2.123 100 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 100 D C 0.898 177.250 176.300 0.086 0.000 0.976 100 D CA 1.119 55.197 54.000 0.129 0.000 0.831 100 D CB -0.319 40.542 40.800 0.102 0.000 0.974 100 D HN 0.175 nan 8.370 nan 0.000 0.469 101 A N 0.586 123.454 122.820 0.081 0.000 2.483 101 A HA 0.556 4.876 4.320 -0.000 0.000 0.308 101 A C 0.950 178.562 177.584 0.047 0.000 1.291 101 A CA -0.429 51.647 52.037 0.065 0.000 0.774 101 A CB 1.227 20.283 19.000 0.094 0.000 1.134 101 A HN 0.098 nan 8.150 nan 0.000 0.471 102 G N 0.911 109.713 108.800 0.003 0.000 3.124 102 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 102 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 102 G C 0.314 175.184 174.900 -0.049 0.000 1.181 102 G CA 0.577 45.650 45.100 -0.045 0.000 0.803 102 G HN 0.740 nan 8.290 nan 0.000 0.529 103 E N 0.466 120.653 120.200 -0.023 0.000 2.290 103 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 103 E C -0.474 176.104 176.600 -0.036 0.000 0.889 103 E CA -1.369 54.973 56.400 -0.096 0.000 0.760 103 E CB 1.313 30.936 29.700 -0.128 0.000 1.206 103 E HN 0.210 nan 8.360 nan 0.000 0.419 104 W N 2.968 124.276 121.300 0.013 0.000 2.332 104 W HA 0.669 5.329 4.660 -0.000 0.000 0.351 104 W C -0.760 175.760 176.519 0.001 0.000 1.195 104 W CA -0.536 56.819 57.345 0.016 0.000 1.334 104 W CB 0.739 30.197 29.460 -0.003 0.000 1.206 104 W HN 0.568 nan 8.180 nan 0.000 0.637 105 T N -0.204 114.502 114.554 0.253 0.000 2.900 105 T HA 0.650 4.999 4.350 -0.000 0.000 0.303 105 T C -1.861 172.938 174.700 0.164 0.000 1.142 105 T CA -0.783 61.350 62.100 0.056 0.000 1.007 105 T CB 2.158 71.003 68.868 -0.039 0.000 1.156 105 T HN 0.472 nan 8.240 nan 0.000 0.490 106 L N 1.466 122.707 121.223 0.029 0.000 2.409 106 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 106 L C -1.316 175.390 176.870 -0.273 0.000 0.992 106 L CA -0.504 54.324 54.840 -0.020 0.000 0.817 106 L CB 2.209 44.372 42.059 0.173 0.000 1.350 106 L HN 0.877 nan 8.230 nan 0.000 0.411 107 H N 2.274 121.386 119.070 0.070 0.000 2.589 107 H HA 0.652 5.208 4.556 -0.000 0.000 0.335 107 H C -0.679 174.689 175.328 0.066 0.000 1.019 107 H CA -0.187 55.912 56.048 0.085 0.000 1.213 107 H CB 2.127 31.941 29.762 0.087 0.000 1.472 107 H HN 0.668 nan 8.280 nan 0.000 0.508 108 T N 1.475 116.113 114.554 0.142 0.000 2.627 108 T HA 0.463 4.812 4.350 -0.000 0.000 0.294 108 T C -1.170 173.523 174.700 -0.013 0.000 1.230 108 T CA -0.203 61.961 62.100 0.105 0.000 1.084 108 T CB 0.868 69.805 68.868 0.114 0.000 1.693 108 T HN 0.376 nan 8.240 nan 0.000 0.465 109 V N 0.403 120.291 119.914 -0.044 0.000 3.001 109 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 109 V C -0.376 175.616 176.094 -0.170 0.000 1.099 109 V CA -1.103 61.075 62.300 -0.204 0.000 0.989 109 V CB 1.580 33.164 31.823 -0.398 0.000 1.040 109 V HN 1.036 nan 8.190 nan 0.000 0.434 110 K N 4.173 124.435 120.400 -0.229 0.000 2.416 110 K HA 0.345 4.664 4.320 -0.000 0.000 0.283 110 K C -2.254 174.136 176.600 -0.350 0.000 1.037 110 K CA -1.228 54.831 56.287 -0.379 0.000 0.995 110 K CB 0.850 33.009 32.500 -0.567 0.000 0.938 110 K HN 0.719 nan 8.250 nan 0.000 0.475 111 P HA 0.037 nan 4.420 nan 0.000 0.271 111 P C -0.035 177.089 177.300 -0.293 0.000 1.216 111 P CA -0.212 62.701 63.100 -0.312 0.000 0.776 111 P CB 0.944 32.470 31.700 -0.291 0.000 0.881 112 G N 1.878 110.494 108.800 -0.306 0.000 2.651 112 G HA2 0.318 4.278 3.960 -0.000 0.000 0.260 112 G HA3 0.318 4.278 3.960 -0.000 0.000 0.260 112 G C -0.337 174.451 174.900 -0.186 0.000 1.216 112 G CA -0.559 44.403 45.100 -0.229 0.000 0.913 112 G HN 0.384 nan 8.290 nan 0.000 0.535 113 V N -0.038 119.809 119.914 -0.111 0.000 2.649 113 V HA 0.454 4.573 4.120 -0.000 0.000 0.292 113 V C 0.732 176.806 176.094 -0.033 0.000 1.055 113 V CA -0.247 62.028 62.300 -0.043 0.000 1.023 113 V CB 0.979 32.793 31.823 -0.015 0.000 0.992 113 V HN 0.777 nan 8.190 nan 0.000 0.480 114 V N 1.973 121.908 119.914 0.034 0.000 3.126 114 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 114 V C -0.625 175.511 176.094 0.069 0.000 1.138 114 V CA -1.032 61.302 62.300 0.057 0.000 1.034 114 V CB 2.439 34.343 31.823 0.134 0.000 1.075 114 V HN 0.722 nan 8.190 nan 0.000 0.442 115 N N 2.382 121.114 118.700 0.054 0.000 2.472 115 N HA 0.462 5.201 4.740 -0.000 0.000 0.289 115 N C -0.332 175.192 175.510 0.023 0.000 1.156 115 N CA -0.502 52.568 53.050 0.032 0.000 0.940 115 N CB 0.973 39.472 38.487 0.020 0.000 1.200 115 N HN 1.043 nan 8.380 nan 0.000 0.511 116 N N -0.415 118.285 118.700 -0.000 0.000 2.374 116 N HA 0.217 4.956 4.740 -0.000 0.000 0.284 116 N C 0.621 176.123 175.510 -0.012 0.000 1.280 116 N CA -0.180 52.857 53.050 -0.021 0.000 0.963 116 N CB -0.090 38.374 38.487 -0.039 0.000 1.141 116 N HN 0.425 nan 8.380 nan 0.000 0.565 117 A N -0.544 122.263 122.820 -0.022 0.000 1.930 117 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 117 A C 1.968 179.547 177.584 -0.009 0.000 1.175 117 A CA 1.758 53.786 52.037 -0.015 0.000 0.627 117 A CB -1.348 17.639 19.000 -0.021 0.000 0.815 117 A HN 0.884 nan 8.150 nan 0.000 0.443 118 A N -1.406 121.408 122.820 -0.011 0.000 2.258 118 A HA 0.385 4.704 4.320 -0.000 0.000 0.206 118 A C 1.826 179.408 177.584 -0.003 0.000 1.222 118 A CA 1.222 53.255 52.037 -0.006 0.000 0.822 118 A CB -1.304 17.691 19.000 -0.007 0.000 0.804 118 A HN 1.871 nan 8.150 nan 0.000 0.483 119 G N -1.800 106.999 108.800 -0.001 0.000 2.184 119 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.264 119 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.264 119 G C 0.244 175.145 174.900 0.002 0.000 0.975 119 G CA 0.294 45.395 45.100 0.002 0.000 0.642 119 G HN 0.940 nan 8.290 nan 0.000 0.536 120 V N 3.054 122.968 119.914 -0.000 0.000 2.432 120 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 120 V C -1.221 174.877 176.094 0.006 0.000 1.046 120 V CA -1.536 60.764 62.300 0.001 0.000 0.945 120 V CB 1.101 32.922 31.823 -0.002 0.000 0.992 120 V HN 0.231 nan 8.190 nan 0.000 0.471 121 P HA 0.093 nan 4.420 nan 0.000 0.265 121 P C -0.543 176.778 177.300 0.035 0.000 1.193 121 P CA 0.228 63.343 63.100 0.024 0.000 0.765 121 P CB 0.601 32.314 31.700 0.022 0.000 0.823 122 M N 1.985 121.619 119.600 0.056 0.000 2.423 122 M HA 0.466 4.946 4.480 -0.000 0.000 0.335 122 M C 0.644 177.044 176.300 0.167 0.000 1.177 122 M CA -0.844 54.503 55.300 0.078 0.000 1.038 122 M CB 1.915 34.514 32.600 -0.000 0.000 1.641 122 M HN 0.333 nan 8.290 nan 0.000 0.455 123 A N 4.093 127.072 122.820 0.265 0.000 2.466 123 A HA 0.383 4.702 4.320 -0.000 0.000 0.238 123 A C -2.295 175.492 177.584 0.337 0.000 1.074 123 A CA -1.031 51.203 52.037 0.327 0.000 0.774 123 A CB -0.847 18.407 19.000 0.423 0.000 1.015 123 A HN 0.483 nan 8.150 nan 0.000 0.498 124 P HA 0.104 nan 4.420 nan 0.000 0.265 124 P C -0.814 176.564 177.300 0.130 0.000 1.187 124 P CA 0.916 64.092 63.100 0.126 0.000 0.766 124 P CB 0.262 31.992 31.700 0.050 0.000 0.820 125 H N 0.785 119.769 119.070 -0.142 0.000 3.079 125 H HA 0.481 5.036 4.556 -0.000 0.000 0.356 125 H C -1.241 173.895 175.328 -0.319 0.000 1.221 125 H CA -1.091 54.661 56.048 -0.495 0.000 1.185 125 H CB 0.351 29.490 29.762 -1.038 0.000 1.882 125 H HN 0.173 nan 8.280 nan 0.000 0.543 126 I N 2.383 122.685 120.570 -0.448 0.000 2.353 126 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 126 I C 0.120 176.170 176.117 -0.111 0.000 0.992 126 I CA -0.555 60.582 61.300 -0.271 0.000 1.268 126 I CB 0.855 38.719 38.000 -0.228 0.000 1.387 126 I HN 0.392 nan 8.210 nan 0.000 0.478 127 N N 7.818 126.556 118.700 0.064 0.000 2.444 127 N HA 0.455 5.195 4.740 -0.000 0.000 0.271 127 N C -0.728 174.887 175.510 0.174 0.000 1.069 127 N CA -0.163 52.996 53.050 0.182 0.000 0.965 127 N CB 1.878 40.538 38.487 0.288 0.000 1.092 127 N HN 0.410 nan 8.380 nan 0.000 0.476 128 I N 1.156 121.831 120.570 0.175 0.000 2.474 128 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 128 I C -0.111 176.151 176.117 0.242 0.000 1.005 128 I CA -0.531 60.843 61.300 0.122 0.000 1.113 128 I CB 1.741 39.778 38.000 0.062 0.000 1.289 128 I HN 0.256 nan 8.210 nan 0.000 0.436 129 S N 6.277 122.097 115.700 0.199 0.000 2.473 129 S HA 0.579 5.049 4.470 -0.000 0.000 0.307 129 S C -0.722 173.835 174.600 -0.073 0.000 1.094 129 S CA -0.502 57.788 58.200 0.150 0.000 1.070 129 S CB 1.824 65.192 63.200 0.281 0.000 1.019 129 S HN 0.384 nan 8.310 nan 0.000 0.480 130 L N 3.634 124.702 121.223 -0.257 0.000 2.325 130 L HA 0.794 5.134 4.340 -0.000 0.000 0.278 130 L C -1.764 174.865 176.870 -0.402 0.000 1.023 130 L CA -0.191 54.533 54.840 -0.193 0.000 0.811 130 L CB 0.465 42.459 42.059 -0.108 0.000 1.249 130 L HN 0.537 nan 8.230 nan 0.000 0.431 131 F N 3.763 123.759 119.950 0.077 0.000 2.576 131 F HA 0.928 5.455 4.527 -0.001 0.000 0.313 131 F C 0.146 176.022 175.800 0.127 0.000 1.078 131 F CA -0.142 57.942 58.000 0.141 0.000 0.921 131 F CB 1.987 41.151 39.000 0.275 0.000 1.232 131 F HN 0.751 nan 8.300 nan 0.000 0.459 132 A N 1.574 124.549 122.820 0.259 0.000 2.549 132 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 132 A C -1.105 176.523 177.584 0.073 0.000 1.034 132 A CA -1.119 51.010 52.037 0.153 0.000 0.655 132 A CB 1.192 20.259 19.000 0.112 0.000 1.299 132 A HN 0.888 nan 8.150 nan 0.000 0.427 133 R N 0.302 120.820 120.500 0.030 0.000 2.585 133 R HA 0.384 4.724 4.340 -0.000 0.000 0.275 133 R C 1.062 177.362 176.300 0.000 0.000 1.018 133 R CA 1.807 57.902 56.100 -0.009 0.000 1.072 133 R CB -0.004 30.275 30.300 -0.035 0.000 0.953 133 R HN 2.525 nan 8.270 nan 0.000 0.419 134 G N 3.629 112.423 108.800 -0.010 0.000 2.234 134 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 134 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 134 G C 0.141 175.021 174.900 -0.033 0.000 0.997 134 G CA 0.092 45.182 45.100 -0.017 0.000 0.623 134 G HN 0.566 nan 8.290 nan 0.000 0.514 135 I N 2.098 122.651 120.570 -0.030 0.000 2.330 135 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 135 I C 0.817 176.910 176.117 -0.040 0.000 1.025 135 I CA -0.886 60.374 61.300 -0.067 0.000 1.197 135 I CB 1.299 39.252 38.000 -0.079 0.000 1.358 135 I HN -0.050 nan 8.210 nan 0.000 0.467 136 N N 5.171 123.838 118.700 -0.055 0.000 2.188 136 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 136 N C 0.276 175.773 175.510 -0.022 0.000 1.018 136 N CA 1.237 54.269 53.050 -0.030 0.000 0.858 136 N CB 0.602 39.065 38.487 -0.041 0.000 0.989 136 N HN 0.554 nan 8.380 nan 0.000 0.426 137 I N 1.318 121.838 120.570 -0.083 0.000 2.569 137 I HA 0.098 4.267 4.170 -0.000 0.000 0.290 137 I C -0.266 175.677 176.117 -0.291 0.000 1.088 137 I CA -0.931 60.301 61.300 -0.113 0.000 1.047 137 I CB 1.405 39.312 38.000 -0.155 0.000 1.237 137 I HN 0.129 nan 8.210 nan 0.000 0.421 138 H N 6.843 125.678 119.070 -0.391 0.000 2.929 138 H HA 0.204 4.759 4.556 -0.001 0.000 0.358 138 H C -1.328 173.576 175.328 -0.708 0.000 1.111 138 H CA -0.230 55.400 56.048 -0.697 0.000 1.409 138 H CB 0.557 29.533 29.762 -1.309 0.000 1.373 138 H HN 0.507 nan 8.280 nan 0.000 0.610 139 L N 2.982 123.810 121.223 -0.658 0.000 2.289 139 L HA 0.194 4.533 4.340 -0.000 0.000 0.285 139 L C 0.234 176.920 176.870 -0.306 0.000 1.049 139 L CA -0.689 53.807 54.840 -0.573 0.000 0.804 139 L CB 0.919 42.538 42.059 -0.734 0.000 1.195 139 L HN 0.553 nan 8.230 nan 0.000 0.428 140 H N 1.405 120.504 119.070 0.049 0.000 2.489 140 H HA 0.483 5.038 4.556 -0.001 0.000 0.322 140 H C -0.223 175.381 175.328 0.460 0.000 1.091 140 H CA -0.079 56.136 56.048 0.278 0.000 1.291 140 H CB 2.058 32.010 29.762 0.316 0.000 1.436 140 H HN 0.505 nan 8.280 nan 0.000 0.480 141 T N 2.325 117.220 114.554 0.569 0.000 2.787 141 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 141 T C -0.796 174.176 174.700 0.454 0.000 1.221 141 T CA -0.770 61.612 62.100 0.470 0.000 1.006 141 T CB 1.684 70.727 68.868 0.292 0.000 1.328 141 T HN 0.580 nan 8.240 nan 0.000 0.509 142 R N 1.355 122.112 120.500 0.428 0.000 2.686 142 R HA 0.573 4.912 4.340 -0.000 0.000 0.286 142 R C -1.078 175.136 176.300 -0.143 0.000 0.969 142 R CA -0.831 55.364 56.100 0.159 0.000 0.898 142 R CB 1.970 32.389 30.300 0.198 0.000 1.183 142 R HN 0.537 nan 8.270 nan 0.000 0.456 143 L N 3.497 124.424 121.223 -0.493 0.000 2.275 143 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 143 L C -1.388 175.008 176.870 -0.789 0.000 1.046 143 L CA -0.507 53.783 54.840 -0.917 0.000 0.805 143 L CB 0.514 41.768 42.059 -1.341 0.000 1.193 143 L HN 0.586 nan 8.230 nan 0.000 0.426 144 Y N 3.688 123.609 120.300 -0.631 0.000 2.534 144 Y HA 0.513 5.062 4.550 -0.001 0.000 0.329 144 Y C -0.408 175.075 175.900 -0.695 0.000 1.154 144 Y CA -0.303 57.485 58.100 -0.520 0.000 1.192 144 Y CB 1.684 40.057 38.460 -0.145 0.000 1.275 144 Y HN 0.408 nan 8.280 nan 0.000 0.491 145 F N 0.730 120.702 119.950 0.037 0.000 2.450 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.332 145 F C 1.051 176.901 175.800 0.084 0.000 1.093 145 F CA -1.340 56.597 58.000 -0.105 0.000 1.003 145 F CB 0.804 39.559 39.000 -0.408 0.000 1.151 145 F HN 0.538 nan 8.300 nan 0.000 0.474 146 D N -0.037 120.587 120.400 0.372 0.000 2.309 146 D HA -0.203 4.437 4.640 -0.000 0.000 0.212 146 D C 0.593 177.033 176.300 0.233 0.000 0.968 146 D CA 1.049 55.209 54.000 0.267 0.000 0.882 146 D CB -0.700 40.232 40.800 0.219 0.000 0.918 146 D HN 0.595 nan 8.370 nan 0.000 0.503 147 D N -0.206 120.376 120.400 0.304 0.000 2.561 147 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 147 D C 0.124 176.513 176.300 0.148 0.000 1.198 147 D CA -0.292 53.829 54.000 0.202 0.000 0.826 147 D CB -0.163 40.766 40.800 0.215 0.000 0.992 147 D HN 0.152 nan 8.370 nan 0.000 0.490 148 E N -0.203 120.089 120.200 0.155 0.000 3.254 148 E HA 0.231 4.580 4.350 -0.000 0.000 0.184 148 E C 0.965 177.625 176.600 0.100 0.000 0.967 148 E CA -0.152 56.322 56.400 0.123 0.000 1.311 148 E CB 0.958 30.755 29.700 0.161 0.000 1.071 148 E HN 0.288 nan 8.360 nan 0.000 0.456 149 A N 0.766 123.633 122.820 0.079 0.000 1.948 149 A HA -0.289 4.030 4.320 -0.000 0.000 0.220 149 A C 2.154 179.757 177.584 0.032 0.000 1.177 149 A CA 1.612 53.677 52.037 0.047 0.000 0.636 149 A CB -0.217 18.807 19.000 0.040 0.000 0.815 149 A HN 0.212 nan 8.150 nan 0.000 0.449 150 Q N -0.879 118.941 119.800 0.034 0.000 2.002 150 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 150 Q C 2.502 178.519 176.000 0.029 0.000 0.988 150 Q CA 1.760 57.578 55.803 0.025 0.000 0.843 150 Q CB -0.393 28.358 28.738 0.022 0.000 0.908 150 Q HN 0.692 nan 8.270 nan 0.000 0.420 151 A N 1.315 124.163 122.820 0.046 0.000 1.858 151 A HA -0.244 4.075 4.320 -0.000 0.000 0.216 151 A C 1.699 179.314 177.584 0.052 0.000 1.190 151 A CA 1.795 53.868 52.037 0.060 0.000 0.617 151 A CB -0.819 18.235 19.000 0.090 0.000 0.827 151 A HN 0.389 nan 8.150 nan 0.000 0.443 152 N N 0.673 119.401 118.700 0.046 0.000 2.247 152 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 152 N C 1.516 176.982 175.510 -0.072 0.000 1.009 152 N CA 1.550 54.565 53.050 -0.058 0.000 0.872 152 N CB -0.521 37.913 38.487 -0.087 0.000 0.980 152 N HN 0.546 nan 8.380 nan 0.000 0.436 153 A N 0.187 122.991 122.820 -0.027 0.000 2.072 153 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 153 A C 1.918 179.489 177.584 -0.021 0.000 1.156 153 A CA 0.728 52.747 52.037 -0.030 0.000 0.701 153 A CB 0.158 19.149 19.000 -0.015 0.000 0.816 153 A HN -0.020 nan 8.150 nan 0.000 0.458 154 K N -0.759 119.637 120.400 -0.007 0.000 2.323 154 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 154 K C 0.619 177.220 176.600 0.000 0.000 1.043 154 K CA -0.056 56.231 56.287 -0.000 0.000 0.997 154 K CB -1.407 31.099 32.500 0.011 0.000 0.807 154 K HN 0.394 nan 8.250 nan 0.000 0.497 155 C N 5.294 124.596 119.300 0.004 0.000 2.271 155 C HA -0.019 4.441 4.460 -0.000 0.000 0.397 155 C C -0.799 174.186 174.990 -0.008 0.000 1.533 155 C CA -1.239 57.788 59.018 0.015 0.000 1.433 155 C CB 0.023 27.782 27.740 0.032 0.000 2.511 155 C HN 0.307 nan 8.230 nan 0.000 0.610 156 P HA -0.063 nan 4.420 nan 0.000 0.230 156 P C 1.323 178.604 177.300 -0.032 0.000 1.158 156 P CA 1.199 64.287 63.100 -0.021 0.000 0.769 156 P CB 0.098 31.783 31.700 -0.024 0.000 0.807 157 V N -0.319 119.570 119.914 -0.041 0.000 2.341 157 V HA -0.098 4.022 4.120 -0.000 0.000 0.240 157 V C 2.488 178.590 176.094 0.013 0.000 1.035 157 V CA 0.857 63.119 62.300 -0.064 0.000 1.033 157 V CB -1.166 30.562 31.823 -0.158 0.000 0.678 157 V HN -0.030 nan 8.190 nan 0.000 0.464 158 L N 0.915 122.137 121.223 -0.002 0.000 2.081 158 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 158 L C 2.041 178.895 176.870 -0.026 0.000 1.080 158 L CA 1.811 56.612 54.840 -0.066 0.000 0.754 158 L CB -1.225 40.672 42.059 -0.270 0.000 0.893 158 L HN 0.383 nan 8.230 nan 0.000 0.433 159 N N -0.922 117.764 118.700 -0.024 0.000 2.571 159 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 159 N C 1.695 177.212 175.510 0.012 0.000 1.154 159 N CA 0.368 53.411 53.050 -0.011 0.000 0.907 159 N CB 0.200 38.678 38.487 -0.015 0.000 0.977 159 N HN 0.395 nan 8.380 nan 0.000 0.449 160 L N 0.501 121.743 121.223 0.033 0.000 2.249 160 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 160 L C 0.678 177.588 176.870 0.066 0.000 1.090 160 L CA 0.201 55.070 54.840 0.049 0.000 0.802 160 L CB 0.106 42.202 42.059 0.062 0.000 0.947 160 L HN 0.030 nan 8.230 nan 0.000 0.453 161 I N 0.854 121.473 120.570 0.083 0.000 2.671 161 I HA -0.132 4.038 4.170 -0.000 0.000 0.285 161 I C 1.404 177.537 176.117 0.027 0.000 1.148 161 I CA 0.292 61.630 61.300 0.063 0.000 1.386 161 I CB 0.526 38.559 38.000 0.055 0.000 1.406 161 I HN 0.234 nan 8.210 nan 0.000 0.540 162 E N 4.488 124.702 120.200 0.022 0.000 2.118 162 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 162 E C 0.223 176.824 176.600 0.001 0.000 0.992 162 E CA 0.969 57.375 56.400 0.011 0.000 0.804 162 E CB 0.151 29.858 29.700 0.011 0.000 0.741 162 E HN 0.579 nan 8.360 nan 0.000 0.458 163 Q N 0.207 120.004 119.800 -0.005 0.000 2.325 163 Q HA 0.133 4.473 4.340 -0.000 0.000 0.262 163 Q C -1.828 174.161 176.000 -0.018 0.000 0.968 163 Q CA -1.902 53.894 55.803 -0.012 0.000 0.877 163 Q CB 1.459 30.188 28.738 -0.015 0.000 1.253 163 Q HN 0.061 nan 8.270 nan 0.000 0.448 164 P HA -0.186 nan 4.420 nan 0.000 0.218 164 P C 0.513 177.797 177.300 -0.027 0.000 1.149 164 P CA 1.200 64.286 63.100 -0.023 0.000 0.817 164 P CB 0.597 32.285 31.700 -0.020 0.000 0.785 165 Q N 0.086 119.872 119.800 -0.025 0.000 2.234 165 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 165 Q C 2.328 178.307 176.000 -0.035 0.000 0.980 165 Q CA 1.489 57.276 55.803 -0.027 0.000 0.869 165 Q CB -0.758 27.964 28.738 -0.026 0.000 0.912 165 Q HN 0.387 nan 8.270 nan 0.000 0.436 166 R N -0.210 120.266 120.500 -0.040 0.000 2.119 166 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 166 R C 2.088 178.354 176.300 -0.056 0.000 1.088 166 R CA 0.640 56.706 56.100 -0.057 0.000 0.984 166 R CB -0.099 30.163 30.300 -0.063 0.000 0.884 166 R HN 0.188 nan 8.270 nan 0.000 0.447 167 R N 1.136 121.608 120.500 -0.046 0.000 2.152 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 167 R C 1.837 178.109 176.300 -0.047 0.000 1.117 167 R CA 1.239 57.306 56.100 -0.055 0.000 0.981 167 R CB -0.048 30.210 30.300 -0.070 0.000 0.870 167 R HN 0.333 nan 8.270 nan 0.000 0.451 168 E N -0.447 119.735 120.200 -0.030 0.000 2.204 168 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 168 E C 1.735 178.349 176.600 0.023 0.000 0.989 168 E CA 1.570 57.967 56.400 -0.006 0.000 0.824 168 E CB 0.028 29.724 29.700 -0.006 0.000 0.756 168 E HN 0.429 nan 8.360 nan 0.000 0.477 169 T N -1.174 113.379 114.554 -0.001 0.000 3.113 169 T HA -0.018 4.331 4.350 -0.000 0.000 0.263 169 T C 1.486 176.257 174.700 0.119 0.000 1.143 169 T CA 0.466 62.568 62.100 0.003 0.000 1.090 169 T CB -0.054 68.766 68.868 -0.081 0.000 0.922 169 T HN 0.083 nan 8.240 nan 0.000 0.521 170 L N -0.117 121.196 121.223 0.149 0.000 2.628 170 L HA 0.492 4.831 4.340 -0.000 0.000 0.229 170 L C 0.152 177.204 176.870 0.302 0.000 1.137 170 L CA -0.094 54.929 54.840 0.305 0.000 0.909 170 L CB 0.111 42.297 42.059 0.211 0.000 1.137 170 L HN 0.278 nan 8.230 nan 0.000 0.470 171 I N 0.798 121.517 120.570 0.248 0.000 2.359 171 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 171 I C 0.583 176.848 176.117 0.247 0.000 1.018 171 I CA -0.226 61.177 61.300 0.170 0.000 1.173 171 I CB 1.566 39.621 38.000 0.092 0.000 1.326 171 I HN -0.042 nan 8.210 nan 0.000 0.462 172 A N 5.393 128.350 122.820 0.228 0.000 2.477 172 A HA 0.591 4.911 4.320 -0.000 0.000 0.246 172 A C 0.386 178.190 177.584 0.367 0.000 1.078 172 A CA -0.335 51.904 52.037 0.337 0.000 0.770 172 A CB 0.090 19.183 19.000 0.155 0.000 1.011 172 A HN 0.670 nan 8.150 nan 0.000 0.494 173 K N 2.925 123.514 120.400 0.315 0.000 2.227 173 K HA 0.437 4.756 4.320 -0.000 0.000 0.280 173 K C 0.234 176.957 176.600 0.206 0.000 1.041 173 K CA -0.569 55.862 56.287 0.240 0.000 0.905 173 K CB 0.422 32.999 32.500 0.127 0.000 1.068 173 K HN 0.905 nan 8.250 nan 0.000 0.470 174 R N 1.040 121.614 120.500 0.123 0.000 2.570 174 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 174 R C 0.112 176.302 176.300 -0.182 0.000 1.039 174 R CA 0.819 56.768 56.100 -0.252 0.000 1.065 174 R CB -0.322 29.845 30.300 -0.222 0.000 0.964 174 R HN 1.021 nan 8.270 nan 0.000 0.428 175 C N 0.184 119.334 119.300 -0.250 0.000 3.251 175 C HA 0.626 5.086 4.460 -0.000 0.000 0.376 175 C C -1.419 173.486 174.990 -0.141 0.000 1.791 175 C CA -1.062 57.877 59.018 -0.133 0.000 1.163 175 C CB 1.409 29.107 27.740 -0.069 0.000 2.128 175 C HN 0.800 nan 8.230 nan 0.000 0.429 176 E N -0.554 119.597 120.200 -0.082 0.000 2.331 176 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 176 E C -1.824 174.754 176.600 -0.035 0.000 0.895 176 E CA -0.553 55.812 56.400 -0.059 0.000 0.753 176 E CB 2.583 32.256 29.700 -0.046 0.000 1.216 176 E HN 0.498 nan 8.360 nan 0.000 0.434 177 V N 3.018 122.920 119.914 -0.020 0.000 2.385 177 V HA 0.120 4.240 4.120 -0.000 0.000 0.277 177 V C -1.261 174.838 176.094 0.009 0.000 1.012 177 V CA -0.726 61.571 62.300 -0.005 0.000 0.832 177 V CB 0.683 32.504 31.823 -0.004 0.000 1.028 177 V HN 0.904 nan 8.190 nan 0.000 0.436 178 D N 2.850 123.253 120.400 0.005 0.000 2.737 178 D HA -0.130 4.510 4.640 -0.000 0.000 0.238 178 D C 0.892 177.197 176.300 0.008 0.000 1.157 178 D CA 1.009 55.015 54.000 0.009 0.000 0.694 178 D CB -1.286 39.524 40.800 0.016 0.000 1.021 178 D HN 1.315 nan 8.370 nan 0.000 0.420 179 G N 0.443 109.243 108.800 -0.001 0.000 2.172 179 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.244 179 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.244 179 G C -0.097 174.804 174.900 0.002 0.000 0.743 179 G CA 0.767 45.863 45.100 -0.006 0.000 1.146 179 G HN 0.851 nan 8.290 nan 0.000 0.327 180 K N 0.677 121.079 120.400 0.003 0.000 2.592 180 K HA 0.495 4.815 4.320 -0.000 0.000 0.265 180 K C 0.142 176.745 176.600 0.006 0.000 1.006 180 K CA -0.212 56.089 56.287 0.023 0.000 0.907 180 K CB 0.364 32.892 32.500 0.046 0.000 1.309 180 K HN 0.227 nan 8.250 nan 0.000 0.452 181 T N 2.698 117.253 114.554 0.002 0.000 2.867 181 T HA 0.503 4.852 4.350 -0.000 0.000 0.297 181 T C 0.040 174.720 174.700 -0.034 0.000 0.989 181 T CA 0.352 62.421 62.100 -0.051 0.000 1.159 181 T CB 0.623 69.468 68.868 -0.039 0.000 0.928 181 T HN 0.661 nan 8.240 nan 0.000 0.538 182 A N 3.146 125.886 122.820 -0.133 0.000 2.423 182 A HA 0.795 5.115 4.320 -0.000 0.000 0.304 182 A C -1.555 175.931 177.584 -0.163 0.000 1.104 182 A CA -0.899 51.108 52.037 -0.050 0.000 0.757 182 A CB 1.286 20.268 19.000 -0.029 0.000 1.313 182 A HN 0.767 nan 8.150 nan 0.000 0.423 183 Y N -0.043 120.309 120.300 0.087 0.000 2.462 183 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 183 Y C 0.364 176.312 175.900 0.080 0.000 0.976 183 Y CA -0.475 57.703 58.100 0.130 0.000 1.044 183 Y CB 2.084 40.688 38.460 0.240 0.000 1.230 183 Y HN 0.727 nan 8.280 nan 0.000 0.455 184 R N 3.120 123.772 120.500 0.252 0.000 2.343 184 R HA 0.421 4.761 4.340 -0.000 0.000 0.320 184 R C -2.058 174.401 176.300 0.265 0.000 0.956 184 R CA -0.582 55.603 56.100 0.143 0.000 0.836 184 R CB 0.640 30.972 30.300 0.053 0.000 1.151 184 R HN 0.627 nan 8.270 nan 0.000 0.450 185 F N 4.415 124.402 119.950 0.062 0.000 2.430 185 F HA 0.340 4.867 4.527 -0.001 0.000 0.362 185 F C -0.956 174.975 175.800 0.218 0.000 1.103 185 F CA -1.147 56.955 58.000 0.171 0.000 1.045 185 F CB 0.999 40.176 39.000 0.295 0.000 1.276 185 F HN 0.447 nan 8.300 nan 0.000 0.444 186 D N 6.309 126.538 120.400 -0.285 0.000 2.198 186 D HA 0.353 4.992 4.640 -0.000 0.000 0.245 186 D C -0.141 175.945 176.300 -0.357 0.000 1.079 186 D CA 0.114 54.016 54.000 -0.163 0.000 0.854 186 D CB 2.085 42.904 40.800 0.031 0.000 1.148 186 D HN 0.401 nan 8.370 nan 0.000 0.456 187 I N 2.924 123.405 120.570 -0.148 0.000 2.312 187 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 187 I C 0.577 176.746 176.117 0.086 0.000 1.008 187 I CA -0.506 60.735 61.300 -0.100 0.000 1.226 187 I CB 0.706 38.730 38.000 0.039 0.000 1.371 187 I HN -0.056 nan 8.210 nan 0.000 0.468 188 R N 7.013 127.551 120.500 0.063 0.000 2.215 188 R HA 0.371 4.711 4.340 -0.000 0.000 0.337 188 R C 0.811 177.221 176.300 0.182 0.000 1.010 188 R CA -0.386 55.789 56.100 0.125 0.000 0.871 188 R CB 1.115 31.436 30.300 0.035 0.000 1.134 188 R HN 0.712 nan 8.270 nan 0.000 0.477 189 I N 0.899 121.590 120.570 0.200 0.000 2.286 189 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 189 I C 1.151 177.379 176.117 0.186 0.000 1.115 189 I CA 1.497 62.928 61.300 0.219 0.000 1.392 189 I CB 0.053 38.090 38.000 0.062 0.000 1.065 189 I HN 0.524 nan 8.210 nan 0.000 0.418 190 Q N -0.333 119.530 119.800 0.105 0.000 2.418 190 Q HA 0.490 4.829 4.340 -0.000 0.000 0.282 190 Q C -0.420 175.598 176.000 0.029 0.000 1.044 190 Q CA 0.005 55.845 55.803 0.062 0.000 0.813 190 Q CB 2.290 31.043 28.738 0.026 0.000 1.428 190 Q HN 0.256 nan 8.270 nan 0.000 0.402 191 G N 1.913 110.720 108.800 0.012 0.000 2.482 191 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 191 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 191 G C -0.910 173.977 174.900 -0.022 0.000 1.271 191 G CA -0.167 44.927 45.100 -0.011 0.000 0.944 191 G HN 0.799 nan 8.290 nan 0.000 0.568 192 E N 1.374 121.552 120.200 -0.037 0.000 2.415 192 E HA 0.390 4.740 4.350 -0.000 0.000 0.260 192 E C 1.347 177.913 176.600 -0.056 0.000 1.016 192 E CA 1.008 57.380 56.400 -0.046 0.000 0.924 192 E CB -0.313 29.354 29.700 -0.055 0.000 0.961 192 E HN 2.453 nan 8.360 nan 0.000 0.459 193 G N 3.923 112.689 108.800 -0.055 0.000 2.159 193 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 193 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 193 G C 0.155 175.014 174.900 -0.069 0.000 0.977 193 G CA 0.336 45.397 45.100 -0.066 0.000 0.652 193 G HN 0.699 nan 8.290 nan 0.000 0.531 194 E N 1.429 121.598 120.200 -0.052 0.000 2.652 194 E HA 0.224 4.574 4.350 -0.000 0.000 0.255 194 E C 0.723 177.239 176.600 -0.141 0.000 0.952 194 E CA 0.665 57.040 56.400 -0.041 0.000 0.947 194 E CB 0.190 29.889 29.700 -0.002 0.000 0.912 194 E HN 0.283 nan 8.360 nan 0.000 0.489 195 T N 3.181 117.594 114.554 -0.235 0.000 2.932 195 T HA 0.051 4.401 4.350 -0.000 0.000 0.312 195 T C 0.095 174.329 174.700 -0.777 0.000 1.071 195 T CA -0.682 61.134 62.100 -0.475 0.000 1.128 195 T CB 0.953 69.462 68.868 -0.598 0.000 0.984 195 T HN 0.269 nan 8.240 nan 0.000 0.549 196 V N 3.317 122.857 119.914 -0.623 0.000 2.843 196 V HA 0.228 4.347 4.120 -0.000 0.000 0.305 196 V C -0.294 175.112 176.094 -1.147 0.000 1.065 196 V CA 0.366 62.251 62.300 -0.691 0.000 1.116 196 V CB -0.057 31.445 31.823 -0.536 0.000 0.968 196 V HN 0.631 nan 8.190 nan 0.000 0.487 197 F N 3.697 123.423 119.950 -0.373 0.000 2.532 197 F HA 0.691 5.217 4.527 -0.000 0.000 0.321 197 F C -0.256 175.350 175.800 -0.323 0.000 1.089 197 F CA -0.832 56.971 58.000 -0.328 0.000 0.926 197 F CB 1.494 40.401 39.000 -0.154 0.000 1.168 197 F HN 0.232 nan 8.300 nan 0.000 0.459 198 F N 0.385 120.524 119.950 0.314 0.000 2.497 198 F HA 0.485 5.012 4.527 -0.001 0.000 0.331 198 F C -0.195 175.717 175.800 0.187 0.000 1.060 198 F CA -0.952 57.206 58.000 0.264 0.000 0.989 198 F CB 1.129 40.349 39.000 0.368 0.000 1.245 198 F HN 0.258 nan 8.300 nan 0.000 0.486 199 D N 0.810 121.426 120.400 0.361 0.000 2.505 199 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 199 D C -1.177 175.205 176.300 0.137 0.000 1.082 199 D CA -0.167 53.896 54.000 0.105 0.000 0.839 199 D CB 1.131 41.975 40.800 0.074 0.000 1.317 199 D HN 0.304 nan 8.370 nan 0.000 0.497 200 F N 0.000 119.995 119.950 0.075 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 58.001 58.000 0.001 0.000 1.383 200 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574