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 3pcg_1_A 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 1.399 121.970 120.570 0.002 0.000 2.529 2 I HA 0.255 4.424 4.170 -0.000 0.000 0.284 2 I C 0.399 176.517 176.117 0.002 0.000 1.082 2 I CA 0.072 61.373 61.300 0.002 0.000 1.406 2 I CB 0.416 38.418 38.000 0.002 0.000 1.405 2 I HN 0.287 nan 8.210 nan 0.000 0.548 3 E N 5.453 125.654 120.200 0.002 0.000 2.234 3 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 3 E C -0.779 175.822 176.600 0.001 0.000 0.877 3 E CA -0.892 55.509 56.400 0.001 0.000 0.758 3 E CB 2.745 32.446 29.700 0.001 0.000 1.170 3 E HN 0.186 nan 8.360 nan 0.000 0.415 4 L N 1.327 122.551 121.223 0.002 0.000 2.472 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.256 4 L C 0.415 177.286 176.870 0.001 0.000 1.111 4 L CA -0.671 54.169 54.840 0.002 0.000 0.800 4 L CB 0.251 42.311 42.059 0.002 0.000 1.286 4 L HN 0.459 nan 8.230 nan 0.000 0.479 5 L N 2.322 123.545 121.223 0.001 0.000 2.485 5 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 5 L C -1.817 175.054 176.870 0.001 0.000 1.207 5 L CA -1.479 53.361 54.840 0.001 0.000 0.855 5 L CB -0.054 42.005 42.059 0.000 0.000 1.114 5 L HN 0.486 nan 8.230 nan 0.000 0.485 6 P HA 0.135 nan 4.420 nan 0.000 0.278 6 P C -0.713 176.588 177.300 0.002 0.000 1.238 6 P CA -0.590 62.511 63.100 0.001 0.000 0.794 6 P CB 0.723 32.423 31.700 -0.000 0.000 0.955 7 E N 0.907 121.109 120.200 0.003 0.000 2.392 7 E HA 0.086 4.436 4.350 -0.000 0.000 0.264 7 E C -0.441 176.163 176.600 0.007 0.000 1.024 7 E CA -0.261 56.143 56.400 0.007 0.000 0.903 7 E CB 0.368 30.074 29.700 0.009 0.000 0.963 7 E HN 0.330 nan 8.360 nan 0.000 0.432 8 T N 5.918 120.478 114.554 0.010 0.000 2.908 8 T HA 0.100 4.449 4.350 -0.000 0.000 0.301 8 T C -2.188 172.521 174.700 0.015 0.000 1.019 8 T CA -0.893 61.212 62.100 0.010 0.000 1.152 8 T CB 0.407 69.281 68.868 0.010 0.000 0.966 8 T HN 0.404 nan 8.240 nan 0.000 0.540 9 P HA 0.219 nan 4.420 nan 0.000 0.271 9 P C -0.239 177.074 177.300 0.022 0.000 1.216 9 P CA -0.383 62.724 63.100 0.011 0.000 0.776 9 P CB 0.561 32.263 31.700 0.004 0.000 0.881 10 S N 2.146 117.864 115.700 0.029 0.000 2.603 10 S HA 0.241 4.711 4.470 -0.000 0.000 0.268 10 S C -0.497 174.125 174.600 0.036 0.000 1.317 10 S CA -0.314 57.917 58.200 0.053 0.000 1.012 10 S CB -0.047 63.191 63.200 0.064 0.000 0.926 10 S HN 0.327 nan 8.310 nan 0.000 0.539 11 Q N 1.148 120.978 119.800 0.050 0.000 2.416 11 Q HA 0.255 4.595 4.340 -0.000 0.000 0.281 11 Q C -0.513 175.518 176.000 0.052 0.000 1.067 11 Q CA -0.643 55.180 55.803 0.033 0.000 0.809 11 Q CB 1.583 30.332 28.738 0.018 0.000 1.418 11 Q HN 0.780 nan 8.270 nan 0.000 0.411 12 T N -0.048 114.526 114.554 0.033 0.000 2.906 12 T HA 0.161 4.511 4.350 -0.000 0.000 0.320 12 T C 1.191 175.914 174.700 0.038 0.000 1.088 12 T CA 0.835 62.961 62.100 0.042 0.000 1.120 12 T CB 0.548 69.421 68.868 0.008 0.000 1.000 12 T HN 0.642 nan 8.240 nan 0.000 0.550 13 A N 3.183 126.038 122.820 0.059 0.000 2.014 13 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 13 A C 1.468 179.017 177.584 -0.058 0.000 1.163 13 A CA 1.112 53.143 52.037 -0.010 0.000 0.652 13 A CB -1.388 17.607 19.000 -0.008 0.000 0.808 13 A HN 2.008 nan 8.150 nan 0.000 0.449 14 G N -1.445 107.318 108.800 -0.061 0.000 2.795 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G C -1.382 173.387 174.900 -0.217 0.000 1.381 14 G CA -0.176 44.848 45.100 -0.126 0.000 0.853 14 G HN 0.214 nan 8.290 nan 0.000 0.545 15 P HA -0.003 nan 4.420 nan 0.000 0.230 15 P C 0.491 177.467 177.300 -0.540 0.000 1.158 15 P CA 1.418 64.196 63.100 -0.537 0.000 0.769 15 P CB -0.026 31.211 31.700 -0.772 0.000 0.807 16 Y N -1.681 118.575 120.300 -0.072 0.000 2.584 16 Y HA 0.161 4.711 4.550 -0.001 0.000 0.254 16 Y C 2.242 178.072 175.900 -0.115 0.000 1.177 16 Y CA -0.925 57.138 58.100 -0.062 0.000 1.216 16 Y CB -1.003 37.430 38.460 -0.044 0.000 1.172 16 Y HN -0.251 nan 8.280 nan 0.000 0.529 17 V N 0.426 120.257 119.914 -0.139 0.000 2.370 17 V HA -0.402 3.717 4.120 -0.000 0.000 0.252 17 V C 1.914 177.857 176.094 -0.252 0.000 1.068 17 V CA 2.562 64.699 62.300 -0.272 0.000 1.061 17 V CB -0.284 31.299 31.823 -0.399 0.000 0.656 17 V HN 0.592 nan 8.190 nan 0.000 0.455 18 H N 0.187 119.265 119.070 0.014 0.000 2.390 18 H HA -0.186 4.370 4.556 -0.000 0.000 0.298 18 H C 2.288 177.607 175.328 -0.014 0.000 1.106 18 H CA 2.243 58.311 56.048 0.035 0.000 1.297 18 H CB -0.353 29.531 29.762 0.204 0.000 1.375 18 H HN 0.678 nan 8.280 nan 0.000 0.509 19 I N -1.033 119.610 120.570 0.122 0.000 2.361 19 I HA -0.079 4.090 4.170 -0.000 0.000 0.251 19 I C 2.271 178.375 176.117 -0.022 0.000 1.133 19 I CA 1.885 63.211 61.300 0.043 0.000 1.413 19 I CB -0.235 37.782 38.000 0.029 0.000 1.073 19 I HN 0.202 nan 8.210 nan 0.000 0.424 20 G N 1.134 109.895 108.800 -0.065 0.000 2.545 20 G HA2 0.204 4.164 3.960 -0.000 0.000 0.212 20 G HA3 0.204 4.164 3.960 -0.000 0.000 0.212 20 G C 1.484 176.300 174.900 -0.139 0.000 1.144 20 G CA 0.170 45.208 45.100 -0.104 0.000 0.813 20 G HN 0.414 nan 8.290 nan 0.000 0.531 21 L N -0.591 120.507 121.223 -0.207 0.000 2.920 21 L HA 0.476 4.816 4.340 -0.000 0.000 0.257 21 L C 0.909 177.772 176.870 -0.011 0.000 1.150 21 L CA 0.248 54.944 54.840 -0.240 0.000 0.959 21 L CB 0.910 42.480 42.059 -0.815 0.000 1.321 21 L HN 0.183 nan 8.230 nan 0.000 0.555 22 A N -0.034 122.793 122.820 0.012 0.000 3.409 22 A HA 0.409 4.729 4.320 -0.000 0.000 0.282 22 A C 0.526 178.005 177.584 -0.175 0.000 1.064 22 A CA -0.329 51.677 52.037 -0.052 0.000 0.889 22 A CB 0.173 19.343 19.000 0.283 0.000 1.251 22 A HN 0.042 nan 8.150 nan 0.000 0.538 23 L N 0.398 121.509 121.223 -0.187 0.000 1.978 23 L HA -0.245 4.094 4.340 -0.000 0.000 0.218 23 L C 2.423 179.181 176.870 -0.187 0.000 1.075 23 L CA 2.637 57.390 54.840 -0.145 0.000 0.767 23 L CB -0.656 41.336 42.059 -0.111 0.000 0.890 23 L HN 0.786 nan 8.230 nan 0.000 0.434 24 E N -0.879 119.129 120.200 -0.319 0.000 2.065 24 E HA -0.328 4.022 4.350 -0.000 0.000 0.201 24 E C 2.198 178.653 176.600 -0.240 0.000 1.016 24 E CA 1.491 57.714 56.400 -0.295 0.000 0.818 24 E CB -0.212 29.225 29.700 -0.439 0.000 0.749 24 E HN 0.504 nan 8.360 nan 0.000 0.453 25 A N 0.714 123.333 122.820 -0.334 0.000 1.978 25 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 25 A C 2.252 179.730 177.584 -0.178 0.000 1.170 25 A CA 1.753 53.588 52.037 -0.336 0.000 0.636 25 A CB -0.570 18.142 19.000 -0.480 0.000 0.810 25 A HN 0.375 nan 8.150 nan 0.000 0.448 26 A N -1.465 121.345 122.820 -0.018 0.000 2.209 26 A HA 0.377 4.697 4.320 -0.000 0.000 0.212 26 A C 1.758 179.418 177.584 0.126 0.000 1.158 26 A CA 1.222 53.368 52.037 0.182 0.000 0.742 26 A CB -1.114 17.971 19.000 0.141 0.000 0.790 26 A HN 1.982 nan 8.150 nan 0.000 0.472 27 G N -0.387 108.434 108.800 0.035 0.000 2.298 27 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.287 27 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.287 27 G C -0.433 174.471 174.900 0.005 0.000 1.075 27 G CA 0.259 45.372 45.100 0.022 0.000 0.960 27 G HN 0.502 nan 8.290 nan 0.000 0.502 28 N N -0.167 118.522 118.700 -0.019 0.000 2.328 28 N HA 0.625 5.365 4.740 -0.000 0.000 0.299 28 N C -2.715 172.770 175.510 -0.042 0.000 1.179 28 N CA -1.709 51.327 53.050 -0.024 0.000 0.793 28 N CB 1.678 40.153 38.487 -0.020 0.000 1.366 28 N HN -0.041 nan 8.380 nan 0.000 0.493 29 P HA 0.054 nan 4.420 nan 0.000 0.265 29 P C -0.049 177.225 177.300 -0.044 0.000 1.193 29 P CA 0.102 63.181 63.100 -0.035 0.000 0.765 29 P CB 0.106 31.791 31.700 -0.025 0.000 0.823 30 T N 1.186 115.710 114.554 -0.049 0.000 2.881 30 T HA 0.545 4.894 4.350 -0.000 0.000 0.278 30 T C 0.395 175.078 174.700 -0.029 0.000 0.982 30 T CA -0.899 61.168 62.100 -0.054 0.000 0.989 30 T CB 1.183 70.006 68.868 -0.074 0.000 1.058 30 T HN 0.202 nan 8.240 nan 0.000 0.529 31 R N -0.031 120.458 120.500 -0.019 0.000 2.549 31 R HA 0.346 4.686 4.340 -0.000 0.000 0.259 31 R C 0.894 177.200 176.300 0.009 0.000 1.095 31 R CA -0.865 55.233 56.100 -0.003 0.000 1.148 31 R CB 0.317 30.618 30.300 0.002 0.000 1.181 31 R HN 0.629 nan 8.270 nan 0.000 0.571 32 D N 0.841 121.251 120.400 0.017 0.000 2.123 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 32 D C -0.058 176.268 176.300 0.043 0.000 0.992 32 D CA 1.691 55.707 54.000 0.026 0.000 0.833 32 D CB 0.277 41.092 40.800 0.025 0.000 0.954 32 D HN 0.338 nan 8.370 nan 0.000 0.455 33 Q N 0.432 120.265 119.800 0.055 0.000 2.310 33 Q HA 0.308 4.647 4.340 -0.000 0.000 0.270 33 Q C -0.730 175.330 176.000 0.101 0.000 1.025 33 Q CA -0.527 55.330 55.803 0.091 0.000 0.772 33 Q CB 2.379 31.179 28.738 0.103 0.000 1.253 33 Q HN -0.044 nan 8.270 nan 0.000 0.450 34 E N 2.384 122.664 120.200 0.133 0.000 2.288 34 E HA 0.448 4.797 4.350 -0.000 0.000 0.268 34 E C -0.646 176.108 176.600 0.257 0.000 0.885 34 E CA -0.780 55.707 56.400 0.146 0.000 0.767 34 E CB 2.321 32.071 29.700 0.083 0.000 1.220 34 E HN 0.551 nan 8.360 nan 0.000 0.427 35 I N 2.198 122.924 120.570 0.260 0.000 2.301 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 35 I C 0.293 176.703 176.117 0.488 0.000 1.046 35 I CA -0.283 61.204 61.300 0.312 0.000 1.282 35 I CB 0.658 38.749 38.000 0.153 0.000 1.409 35 I HN 0.249 nan 8.210 nan 0.000 0.484 36 W N 5.897 127.287 121.300 0.151 0.000 3.810 36 W HA 0.189 4.848 4.660 -0.001 0.000 0.395 36 W C 0.497 177.060 176.519 0.074 0.000 1.216 36 W CA -0.531 56.876 57.345 0.103 0.000 0.895 36 W CB 1.306 30.827 29.460 0.102 0.000 2.031 36 W HN 0.524 nan 8.180 nan 0.000 0.639 37 N N 1.635 119.903 118.700 -0.722 0.000 2.362 37 N HA 0.022 4.762 4.740 -0.000 0.000 0.204 37 N C -0.314 175.144 175.510 -0.085 0.000 1.166 37 N CA 0.158 52.885 53.050 -0.539 0.000 0.831 37 N CB -0.125 37.902 38.487 -0.767 0.000 1.008 37 N HN 0.180 nan 8.380 nan 0.000 0.472 38 R N 0.410 120.927 120.500 0.029 0.000 2.396 38 R HA 0.309 4.649 4.340 -0.000 0.000 0.292 38 R C 0.291 176.614 176.300 0.039 0.000 1.240 38 R CA -0.432 55.730 56.100 0.103 0.000 1.270 38 R CB 0.335 30.699 30.300 0.107 0.000 1.108 38 R HN -0.009 nan 8.270 nan 0.000 0.573 39 L N 1.448 122.664 121.223 -0.012 0.000 2.156 39 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 39 L C 0.874 177.637 176.870 -0.177 0.000 1.095 39 L CA 1.257 55.994 54.840 -0.171 0.000 0.770 39 L CB -0.168 41.736 42.059 -0.258 0.000 0.914 39 L HN 0.470 nan 8.230 nan 0.000 0.439 40 A N -0.892 121.958 122.820 0.049 0.000 2.350 40 A HA 0.573 4.892 4.320 -0.000 0.000 0.324 40 A C -0.206 177.483 177.584 0.176 0.000 1.118 40 A CA -0.655 51.486 52.037 0.173 0.000 0.783 40 A CB 0.781 19.893 19.000 0.186 0.000 1.236 40 A HN 0.036 nan 8.150 nan 0.000 0.457 41 K N 2.225 122.731 120.400 0.177 0.000 2.118 41 K HA 0.332 4.651 4.320 -0.000 0.000 0.264 41 K C -1.840 174.898 176.600 0.230 0.000 1.000 41 K CA -1.820 54.555 56.287 0.146 0.000 0.929 41 K CB 0.997 33.553 32.500 0.094 0.000 1.021 41 K HN 0.300 nan 8.250 nan 0.000 0.463 42 P HA -0.247 nan 4.420 nan 0.000 0.218 42 P C -0.177 177.096 177.300 -0.046 0.000 1.154 42 P CA 1.626 64.719 63.100 -0.012 0.000 0.872 42 P CB 0.040 31.717 31.700 -0.038 0.000 0.790 43 D N -1.990 118.440 120.400 0.049 0.000 2.325 43 D HA 0.237 4.876 4.640 -0.000 0.000 0.234 43 D C 0.250 176.626 176.300 0.127 0.000 1.122 43 D CA -0.261 53.771 54.000 0.053 0.000 0.850 43 D CB -0.483 40.337 40.800 0.032 0.000 0.921 43 D HN 0.084 nan 8.370 nan 0.000 0.513 44 A N 1.756 124.732 122.820 0.260 0.000 2.363 44 A HA 0.453 4.772 4.320 -0.000 0.000 0.270 44 A C -2.090 175.605 177.584 0.185 0.000 1.121 44 A CA -1.378 50.774 52.037 0.192 0.000 0.800 44 A CB 0.312 19.425 19.000 0.188 0.000 1.052 44 A HN 0.112 nan 8.150 nan 0.000 0.493 45 P HA 0.460 nan 4.420 nan 0.000 0.271 45 P C 0.399 177.634 177.300 -0.109 0.000 1.218 45 P CA 1.081 64.168 63.100 -0.021 0.000 0.780 45 P CB 0.954 32.613 31.700 -0.068 0.000 0.901 46 G N 1.898 110.655 108.800 -0.070 0.000 2.408 46 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.682 46 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.682 46 G C -1.321 173.561 174.900 -0.030 0.000 1.303 46 G CA -0.839 44.184 45.100 -0.127 0.000 0.966 46 G HN 0.535 nan 8.290 nan 0.000 0.560 47 E N 1.104 121.259 120.200 -0.075 0.000 2.129 47 E HA 0.205 4.555 4.350 -0.000 0.000 0.283 47 E C -0.153 176.447 176.600 0.001 0.000 1.080 47 E CA -0.409 55.992 56.400 0.001 0.000 0.867 47 E CB 0.405 30.084 29.700 -0.033 0.000 1.056 47 E HN 0.479 nan 8.360 nan 0.000 0.404 48 H N 3.899 122.970 119.070 0.002 0.000 2.899 48 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 48 H C 0.454 175.820 175.328 0.064 0.000 1.042 48 H CA 0.157 56.231 56.048 0.043 0.000 1.479 48 H CB 0.446 30.239 29.762 0.052 0.000 1.493 48 H HN 0.501 nan 8.280 nan 0.000 0.534 49 I N 0.811 121.473 120.570 0.154 0.000 3.042 49 I HA 0.450 4.619 4.170 -0.000 0.000 0.310 49 I C -1.345 174.868 176.117 0.160 0.000 1.117 49 I CA -1.442 59.962 61.300 0.172 0.000 1.003 49 I CB 2.400 40.561 38.000 0.268 0.000 1.228 49 I HN 0.250 nan 8.210 nan 0.000 0.443 50 L N 4.130 125.431 121.223 0.130 0.000 2.341 50 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 50 L C -1.544 175.379 176.870 0.088 0.000 1.005 50 L CA -0.273 54.588 54.840 0.035 0.000 0.818 50 L CB 1.580 43.643 42.059 0.005 0.000 1.259 50 L HN 0.628 nan 8.230 nan 0.000 0.418 51 L N 6.415 127.676 121.223 0.063 0.000 2.334 51 L HA 0.696 5.036 4.340 -0.000 0.000 0.276 51 L C -0.898 175.914 176.870 -0.097 0.000 1.014 51 L CA -0.882 54.039 54.840 0.135 0.000 0.815 51 L CB 1.816 44.057 42.059 0.304 0.000 1.268 51 L HN 0.588 nan 8.230 nan 0.000 0.428 52 L N 0.539 121.547 121.223 -0.358 0.000 2.518 52 L HA 1.040 5.380 4.340 -0.000 0.000 0.257 52 L C -0.760 175.460 176.870 -1.082 0.000 0.980 52 L CA -0.287 54.062 54.840 -0.817 0.000 0.837 52 L CB 1.315 43.129 42.059 -0.409 0.000 1.410 52 L HN 0.656 nan 8.230 nan 0.000 0.410 53 G N 0.982 108.824 108.800 -1.598 0.000 2.559 53 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 53 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 53 G C -2.079 172.410 174.900 -0.684 0.000 1.424 53 G CA -0.543 43.992 45.100 -0.941 0.000 0.786 53 G HN 0.739 nan 8.290 nan 0.000 0.485 54 Q N -1.021 118.660 119.800 -0.199 0.000 2.413 54 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 54 Q C -1.141 174.846 176.000 -0.022 0.000 1.099 54 Q CA -0.952 54.775 55.803 -0.126 0.000 0.814 54 Q CB 3.320 31.927 28.738 -0.217 0.000 1.379 54 Q HN 0.383 nan 8.270 nan 0.000 0.436 55 V N 1.930 121.784 119.914 -0.101 0.000 2.513 55 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 55 V C -1.300 174.649 176.094 -0.242 0.000 1.035 55 V CA -0.676 61.621 62.300 -0.004 0.000 0.889 55 V CB 0.852 32.747 31.823 0.120 0.000 0.988 55 V HN 0.617 nan 8.190 nan 0.000 0.440 56 Y N 2.083 122.429 120.300 0.077 0.000 2.446 56 Y HA 0.548 5.097 4.550 -0.001 0.000 0.345 56 Y C 0.187 176.119 175.900 0.053 0.000 0.984 56 Y CA -1.211 56.922 58.100 0.056 0.000 1.058 56 Y CB 1.592 40.062 38.460 0.017 0.000 1.220 56 Y HN 0.814 nan 8.280 nan 0.000 0.455 57 D N 0.022 120.542 120.400 0.200 0.000 2.451 57 D HA 0.201 4.841 4.640 -0.000 0.000 0.259 57 D C 1.337 177.687 176.300 0.084 0.000 1.201 57 D CA -0.528 53.545 54.000 0.121 0.000 1.028 57 D CB 0.758 41.624 40.800 0.111 0.000 1.095 57 D HN 0.673 nan 8.370 nan 0.000 0.539 58 G N -0.847 107.981 108.800 0.048 0.000 2.625 58 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 58 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 58 G C 0.872 175.751 174.900 -0.034 0.000 1.132 58 G CA 0.112 45.221 45.100 0.014 0.000 0.782 58 G HN 0.469 nan 8.290 nan 0.000 0.538 59 N N 0.103 118.756 118.700 -0.079 0.000 2.254 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.190 59 N C 1.592 176.849 175.510 -0.422 0.000 1.107 59 N CA 0.792 53.707 53.050 -0.226 0.000 0.869 59 N CB 0.649 39.013 38.487 -0.205 0.000 0.983 59 N HN 0.346 nan 8.380 nan 0.000 0.487 60 G N 0.685 109.348 108.800 -0.228 0.000 2.132 60 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.234 60 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.234 60 G C -0.426 174.495 174.900 0.035 0.000 0.989 60 G CA -0.115 44.916 45.100 -0.115 0.000 0.676 60 G HN 0.525 nan 8.290 nan 0.000 0.522 61 H N -0.790 118.405 119.070 0.209 0.000 2.472 61 H HA 0.610 5.165 4.556 -0.001 0.000 0.335 61 H C 0.902 176.295 175.328 0.108 0.000 1.136 61 H CA -1.040 55.103 56.048 0.158 0.000 1.264 61 H CB 1.278 31.092 29.762 0.086 0.000 1.486 61 H HN 0.158 nan 8.280 nan 0.000 0.517 62 L N 2.519 123.827 121.223 0.142 0.000 2.453 62 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 62 L C -0.318 176.557 176.870 0.010 0.000 1.182 62 L CA -0.287 54.496 54.840 -0.095 0.000 0.858 62 L CB 0.549 42.556 42.059 -0.086 0.000 1.120 62 L HN 0.390 nan 8.230 nan 0.000 0.474 63 V N 5.190 125.092 119.914 -0.020 0.000 2.304 63 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 63 V C 0.923 177.077 176.094 0.100 0.000 1.036 63 V CA -0.316 62.020 62.300 0.061 0.000 0.840 63 V CB 0.768 32.633 31.823 0.069 0.000 1.036 63 V HN 0.705 nan 8.190 nan 0.000 0.466 64 R N 2.164 122.746 120.500 0.137 0.000 2.335 64 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 64 R C 0.049 176.573 176.300 0.373 0.000 0.940 64 R CA 0.297 56.530 56.100 0.222 0.000 1.086 64 R CB 0.096 30.531 30.300 0.225 0.000 1.073 64 R HN 0.841 nan 8.270 nan 0.000 0.504 65 D N -1.522 119.067 120.400 0.314 0.000 2.650 65 D HA 0.068 4.707 4.640 -0.000 0.000 0.265 65 D C -0.354 176.138 176.300 0.319 0.000 1.339 65 D CA -0.381 53.870 54.000 0.419 0.000 0.816 65 D CB 0.242 41.184 40.800 0.238 0.000 1.091 65 D HN -0.254 nan 8.370 nan 0.000 0.483 66 S N 0.248 116.134 115.700 0.308 0.000 2.603 66 S HA 0.493 4.963 4.470 -0.000 0.000 0.268 66 S C -0.631 174.212 174.600 0.406 0.000 1.317 66 S CA -0.480 57.884 58.200 0.273 0.000 1.012 66 S CB 0.673 63.993 63.200 0.200 0.000 0.926 66 S HN 0.363 nan 8.310 nan 0.000 0.539 67 F N 1.793 121.846 119.950 0.172 0.000 2.557 67 F HA 0.640 5.167 4.527 -0.001 0.000 0.316 67 F C -1.953 173.949 175.800 0.170 0.000 1.141 67 F CA -1.009 57.092 58.000 0.168 0.000 0.922 67 F CB 0.653 39.697 39.000 0.074 0.000 1.194 67 F HN 0.307 nan 8.300 nan 0.000 0.443 68 L N 5.215 126.015 121.223 -0.705 0.000 2.381 68 L HA 0.567 4.906 4.340 -0.000 0.000 0.268 68 L C -0.925 175.445 176.870 -0.834 0.000 0.997 68 L CA -0.550 53.926 54.840 -0.606 0.000 0.818 68 L CB 2.244 43.934 42.059 -0.616 0.000 1.310 68 L HN 0.528 nan 8.230 nan 0.000 0.416 69 E N 1.976 121.900 120.200 -0.461 0.000 2.222 69 E HA 0.706 5.056 4.350 -0.000 0.000 0.267 69 E C -1.171 175.294 176.600 -0.226 0.000 0.884 69 E CA -0.923 55.249 56.400 -0.380 0.000 0.764 69 E CB 3.075 32.745 29.700 -0.051 0.000 1.169 69 E HN 0.404 nan 8.360 nan 0.000 0.413 70 V N -0.307 119.407 119.914 -0.334 0.000 2.823 70 V HA 0.680 4.799 4.120 -0.000 0.000 0.312 70 V C -1.212 174.972 176.094 0.148 0.000 1.072 70 V CA -0.781 61.458 62.300 -0.101 0.000 0.937 70 V CB 2.253 33.961 31.823 -0.192 0.000 1.013 70 V HN 0.854 nan 8.190 nan 0.000 0.430 71 W N 5.772 127.111 121.300 0.066 0.000 3.042 71 W HA 0.684 5.344 4.660 0.000 0.000 0.337 71 W C -1.582 175.079 176.519 0.237 0.000 1.086 71 W CA -0.443 57.033 57.345 0.219 0.000 1.236 71 W CB 2.126 31.751 29.460 0.274 0.000 1.381 71 W HN 1.049 nan 8.180 nan 0.000 0.472 72 Q N 3.827 123.558 119.800 -0.115 0.000 2.482 72 Q HA 0.763 5.102 4.340 -0.000 0.000 0.286 72 Q C -1.465 174.199 176.000 -0.560 0.000 1.007 72 Q CA -0.945 54.716 55.803 -0.236 0.000 0.801 72 Q CB 2.006 30.672 28.738 -0.120 0.000 1.455 72 Q HN 0.397 nan 8.270 nan 0.000 0.398 73 A N 1.286 123.549 122.820 -0.929 0.000 2.287 73 A HA 0.467 4.786 4.320 -0.000 0.000 0.273 73 A C -0.324 176.957 177.584 -0.504 0.000 1.091 73 A CA 0.026 51.456 52.037 -1.011 0.000 0.817 73 A CB 0.081 18.457 19.000 -1.040 0.000 1.069 73 A HN 0.876 nan 8.150 nan 0.000 0.492 74 D N -0.006 120.085 120.400 -0.516 0.000 2.414 74 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 74 D C 1.118 177.058 176.300 -0.600 0.000 1.269 74 D CA 0.176 53.662 54.000 -0.856 0.000 1.028 74 D CB 0.246 40.569 40.800 -0.794 0.000 1.093 74 D HN 0.462 nan 8.370 nan 0.000 0.545 75 A N -0.211 122.255 122.820 -0.589 0.000 2.024 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 75 A C 1.721 179.131 177.584 -0.290 0.000 1.164 75 A CA 1.241 53.047 52.037 -0.385 0.000 0.643 75 A CB -0.776 18.025 19.000 -0.331 0.000 0.806 75 A HN 0.530 nan 8.150 nan 0.000 0.451 76 N N -0.844 117.687 118.700 -0.280 0.000 2.463 76 N HA 0.102 4.841 4.740 -0.000 0.000 0.181 76 N C 1.108 176.497 175.510 -0.202 0.000 1.078 76 N CA 1.107 54.035 53.050 -0.203 0.000 0.902 76 N CB 0.121 38.508 38.487 -0.165 0.000 0.970 76 N HN 0.657 nan 8.380 nan 0.000 0.451 77 G N 0.711 109.347 108.800 -0.272 0.000 2.142 77 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.225 77 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.225 77 G C -0.336 174.393 174.900 -0.286 0.000 1.015 77 G CA -0.221 44.709 45.100 -0.283 0.000 0.716 77 G HN 0.374 nan 8.290 nan 0.000 0.508 78 E N -0.611 119.409 120.200 -0.299 0.000 2.171 78 E HA 0.537 4.887 4.350 -0.000 0.000 0.271 78 E C -0.697 175.731 176.600 -0.287 0.000 0.916 78 E CA -0.932 55.343 56.400 -0.209 0.000 0.774 78 E CB 1.011 30.649 29.700 -0.103 0.000 1.128 78 E HN 0.267 nan 8.360 nan 0.000 0.403 79 Y N 2.183 122.420 120.300 -0.105 0.000 2.365 79 Y HA 0.081 4.631 4.550 -0.000 0.000 0.340 79 Y C 0.265 176.146 175.900 -0.032 0.000 1.016 79 Y CA -0.342 57.653 58.100 -0.176 0.000 1.196 79 Y CB 0.839 39.211 38.460 -0.147 0.000 1.167 79 Y HN 0.229 nan 8.280 nan 0.000 0.509 80 Q N 4.038 123.903 119.800 0.108 0.000 2.465 80 Q HA 0.082 4.422 4.340 -0.000 0.000 0.237 80 Q C 0.201 176.371 176.000 0.285 0.000 1.051 80 Q CA -0.260 55.649 55.803 0.176 0.000 0.874 80 Q CB 0.876 29.730 28.738 0.193 0.000 1.207 80 Q HN 0.807 nan 8.270 nan 0.000 0.508 81 D N 0.338 120.947 120.400 0.348 0.000 2.323 81 D HA -0.044 4.596 4.640 -0.000 0.000 0.209 81 D C 0.292 176.763 176.300 0.285 0.000 0.973 81 D CA 0.081 54.340 54.000 0.433 0.000 0.874 81 D CB 0.241 41.268 40.800 0.379 0.000 0.930 81 D HN 0.279 nan 8.370 nan 0.000 0.521 82 A N 0.674 123.615 122.820 0.203 0.000 2.671 82 A HA 0.198 4.518 4.320 -0.000 0.000 0.306 82 A C -0.796 176.882 177.584 0.156 0.000 1.473 82 A CA -0.566 51.564 52.037 0.155 0.000 1.155 82 A CB -1.174 17.888 19.000 0.104 0.000 1.123 82 A HN 0.267 nan 8.150 nan 0.000 0.545 83 Y N 3.534 123.891 120.300 0.096 0.000 2.569 83 Y HA 0.241 4.791 4.550 -0.000 0.000 0.332 83 Y C 0.247 176.191 175.900 0.073 0.000 1.120 83 Y CA 0.956 59.114 58.100 0.096 0.000 1.416 83 Y CB 0.214 38.733 38.460 0.098 0.000 1.210 83 Y HN 0.710 nan 8.280 nan 0.000 0.528 84 N N 5.668 124.139 118.700 -0.382 0.000 2.493 84 N HA 0.113 4.853 4.740 -0.000 0.000 0.279 84 N C -0.171 175.160 175.510 -0.298 0.000 1.082 84 N CA -0.498 52.437 53.050 -0.193 0.000 0.963 84 N CB 1.162 39.618 38.487 -0.053 0.000 1.627 84 N HN 0.791 nan 8.380 nan 0.000 0.499 85 L N 1.971 123.105 121.223 -0.147 0.000 2.265 85 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 85 L C 1.597 178.434 176.870 -0.054 0.000 1.117 85 L CA 1.170 55.962 54.840 -0.081 0.000 0.782 85 L CB 0.008 42.088 42.059 0.034 0.000 0.914 85 L HN 0.614 nan 8.230 nan 0.000 0.441 86 E N -0.355 119.820 120.200 -0.041 0.000 2.208 86 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 86 E C 0.372 176.957 176.600 -0.024 0.000 0.988 86 E CA -0.089 56.300 56.400 -0.018 0.000 0.828 86 E CB 0.066 29.764 29.700 -0.004 0.000 0.763 86 E HN 0.444 nan 8.360 nan 0.000 0.478 87 N N 0.549 119.215 118.700 -0.056 0.000 2.395 87 N HA -0.058 4.682 4.740 -0.000 0.000 0.246 87 N C 0.458 175.963 175.510 -0.009 0.000 1.246 87 N CA 0.390 53.418 53.050 -0.037 0.000 0.879 87 N CB 0.838 39.279 38.487 -0.077 0.000 1.098 87 N HN 0.078 nan 8.380 nan 0.000 0.444 88 A N 1.362 124.208 122.820 0.044 0.000 2.016 88 A HA 0.029 4.348 4.320 -0.000 0.000 0.217 88 A C 0.309 177.985 177.584 0.154 0.000 1.162 88 A CA 0.868 52.957 52.037 0.086 0.000 0.662 88 A CB -0.145 18.911 19.000 0.093 0.000 0.812 88 A HN 0.580 nan 8.150 nan 0.000 0.450 89 F N -0.118 119.808 119.950 -0.040 0.000 2.574 89 F HA 0.501 5.027 4.527 -0.000 0.000 0.313 89 F C -1.536 174.227 175.800 -0.061 0.000 1.130 89 F CA -1.234 56.734 58.000 -0.054 0.000 0.936 89 F CB 1.424 40.380 39.000 -0.074 0.000 1.219 89 F HN -0.049 nan 8.300 nan 0.000 0.445 90 N N 3.373 121.502 118.700 -0.952 0.000 2.284 90 N HA 0.205 4.945 4.740 -0.000 0.000 0.300 90 N C -0.187 174.745 175.510 -0.964 0.000 1.047 90 N CA -0.414 52.250 53.050 -0.644 0.000 0.821 90 N CB 2.217 40.462 38.487 -0.403 0.000 1.337 90 N HN 0.578 nan 8.380 nan 0.000 0.482 91 S N 0.686 116.171 115.700 -0.359 0.000 2.489 91 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 91 S C 0.145 174.837 174.600 0.152 0.000 0.995 91 S CA 0.542 58.618 58.200 -0.207 0.000 0.934 91 S CB -0.050 62.943 63.200 -0.346 0.000 0.771 91 S HN 0.509 nan 8.310 nan 0.000 0.522 92 F N 0.444 120.548 119.950 0.257 0.000 2.522 92 F HA 0.693 5.220 4.527 -0.001 0.000 0.324 92 F C 0.232 176.165 175.800 0.221 0.000 1.077 92 F CA -0.367 57.862 58.000 0.380 0.000 0.944 92 F CB 1.494 40.773 39.000 0.466 0.000 1.175 92 F HN 0.004 nan 8.300 nan 0.000 0.468 93 G N 4.028 112.409 108.800 -0.698 0.000 2.649 93 G HA2 0.645 4.605 3.960 -0.000 0.000 0.290 93 G HA3 0.645 4.605 3.960 -0.000 0.000 0.290 93 G C -1.989 172.423 174.900 -0.814 0.000 1.426 93 G CA -1.117 43.661 45.100 -0.537 0.000 0.794 93 G HN 0.660 nan 8.290 nan 0.000 0.483 94 R N -0.693 119.489 120.500 -0.529 0.000 2.725 94 R HA 0.806 5.146 4.340 -0.000 0.000 0.277 94 R C -1.254 174.519 176.300 -0.879 0.000 0.987 94 R CA -0.738 55.042 56.100 -0.533 0.000 0.901 94 R CB 2.400 32.694 30.300 -0.009 0.000 1.207 94 R HN 0.623 nan 8.270 nan 0.000 0.463 95 T N -0.303 113.764 114.554 -0.813 0.000 2.762 95 T HA 0.821 5.171 4.350 -0.000 0.000 0.301 95 T C -1.816 172.739 174.700 -0.241 0.000 1.299 95 T CA -0.349 61.272 62.100 -0.798 0.000 1.005 95 T CB 1.973 70.532 68.868 -0.515 0.000 1.377 95 T HN 0.752 nan 8.240 nan 0.000 0.504 96 A N 0.962 123.822 122.820 0.068 0.000 2.610 96 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 96 A C -0.369 177.370 177.584 0.259 0.000 1.086 96 A CA -0.453 51.760 52.037 0.293 0.000 0.677 96 A CB 1.083 20.398 19.000 0.524 0.000 1.278 96 A HN 1.110 nan 8.150 nan 0.000 0.414 97 T N -0.090 114.619 114.554 0.260 0.000 2.806 97 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 97 T C 0.488 175.212 174.700 0.039 0.000 0.966 97 T CA 0.274 62.497 62.100 0.206 0.000 1.060 97 T CB 0.537 69.547 68.868 0.237 0.000 0.927 97 T HN 1.582 nan 8.240 nan 0.000 0.485 98 T N 1.466 116.023 114.554 0.005 0.000 2.933 98 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 98 T C 0.674 175.384 174.700 0.017 0.000 1.045 98 T CA -0.502 61.545 62.100 -0.088 0.000 1.143 98 T CB -0.170 68.691 68.868 -0.013 0.000 1.003 98 T HN 0.431 nan 8.240 nan 0.000 0.540 99 F N 1.548 121.536 119.950 0.063 0.000 2.365 99 F HA 0.030 4.557 4.527 -0.001 0.000 0.300 99 F C 2.022 177.850 175.800 0.047 0.000 1.090 99 F CA 0.464 58.503 58.000 0.065 0.000 1.408 99 F CB -0.696 38.343 39.000 0.065 0.000 1.060 99 F HN 0.715 nan 8.300 nan 0.000 0.534 100 D N 0.294 120.802 120.400 0.180 0.000 2.267 100 D HA 0.034 4.674 4.640 -0.000 0.000 0.258 100 D C 2.200 178.544 176.300 0.075 0.000 1.207 100 D CA 0.844 54.911 54.000 0.111 0.000 0.954 100 D CB -1.039 39.809 40.800 0.081 0.000 0.975 100 D HN 0.087 nan 8.370 nan 0.000 0.371 101 A N -0.015 122.835 122.820 0.049 0.000 1.972 101 A HA 0.243 4.562 4.320 -0.000 0.000 0.219 101 A C 1.970 179.565 177.584 0.017 0.000 1.169 101 A CA 2.286 54.340 52.037 0.028 0.000 0.635 101 A CB -1.185 17.825 19.000 0.016 0.000 0.810 101 A HN 0.992 nan 8.150 nan 0.000 0.446 102 G N -0.868 107.952 108.800 0.032 0.000 2.182 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 102 G C -0.142 174.763 174.900 0.009 0.000 1.042 102 G CA 0.572 45.693 45.100 0.034 0.000 0.775 102 G HN 0.814 nan 8.290 nan 0.000 0.501 103 E N -0.096 120.105 120.200 0.002 0.000 2.212 103 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 103 E C 0.644 177.255 176.600 0.018 0.000 0.902 103 E CA -1.414 54.944 56.400 -0.070 0.000 0.779 103 E CB 1.213 30.840 29.700 -0.121 0.000 1.172 103 E HN 0.429 nan 8.360 nan 0.000 0.409 104 W N 2.326 123.624 121.300 -0.003 0.000 2.655 104 W HA 0.705 5.365 4.660 -0.000 0.000 0.358 104 W C -1.023 175.472 176.519 -0.040 0.000 1.100 104 W CA -0.892 56.440 57.345 -0.021 0.000 1.195 104 W CB 0.809 30.251 29.460 -0.031 0.000 1.403 104 W HN 0.563 nan 8.180 nan 0.000 0.589 105 T N -0.337 114.417 114.554 0.334 0.000 2.894 105 T HA 0.669 5.018 4.350 -0.000 0.000 0.309 105 T C -1.836 172.934 174.700 0.116 0.000 1.208 105 T CA -0.769 61.400 62.100 0.116 0.000 1.016 105 T CB 2.256 71.096 68.868 -0.047 0.000 1.192 105 T HN 0.513 nan 8.240 nan 0.000 0.491 106 L N 1.559 122.772 121.223 -0.016 0.000 2.445 106 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 106 L C -1.302 175.400 176.870 -0.279 0.000 0.974 106 L CA -0.483 54.306 54.840 -0.085 0.000 0.822 106 L CB 2.114 44.218 42.059 0.075 0.000 1.339 106 L HN 0.859 nan 8.230 nan 0.000 0.409 107 H N 3.026 122.123 119.070 0.046 0.000 2.595 107 H HA 0.584 5.140 4.556 -0.000 0.000 0.313 107 H C -0.632 174.736 175.328 0.065 0.000 1.023 107 H CA -0.229 55.865 56.048 0.076 0.000 1.218 107 H CB 1.874 31.683 29.762 0.078 0.000 1.403 107 H HN 0.632 nan 8.280 nan 0.000 0.477 108 T N 1.574 116.215 114.554 0.146 0.000 2.626 108 T HA 0.447 4.796 4.350 -0.000 0.000 0.299 108 T C -1.012 173.709 174.700 0.035 0.000 1.181 108 T CA -0.460 61.714 62.100 0.123 0.000 1.053 108 T CB 1.177 70.114 68.868 0.115 0.000 1.566 108 T HN 0.358 nan 8.240 nan 0.000 0.486 109 V N 0.357 120.280 119.914 0.015 0.000 2.815 109 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 109 V C -0.249 175.756 176.094 -0.148 0.000 1.064 109 V CA -1.040 61.155 62.300 -0.175 0.000 0.952 109 V CB 1.505 33.100 31.823 -0.379 0.000 1.020 109 V HN 0.943 nan 8.190 nan 0.000 0.439 110 K N 4.292 124.561 120.400 -0.218 0.000 2.416 110 K HA 0.347 4.667 4.320 -0.000 0.000 0.283 110 K C -2.304 174.102 176.600 -0.324 0.000 1.037 110 K CA -1.373 54.708 56.287 -0.342 0.000 0.995 110 K CB 0.633 32.862 32.500 -0.451 0.000 0.938 110 K HN 0.695 nan 8.250 nan 0.000 0.475 111 P HA 0.075 nan 4.420 nan 0.000 0.275 111 P C -0.232 176.887 177.300 -0.301 0.000 1.228 111 P CA -0.358 62.556 63.100 -0.310 0.000 0.786 111 P CB 1.036 32.561 31.700 -0.293 0.000 0.927 112 G N 1.072 109.684 108.800 -0.314 0.000 2.528 112 G HA2 0.377 4.337 3.960 -0.000 0.000 0.289 112 G HA3 0.377 4.337 3.960 -0.000 0.000 0.289 112 G C -0.508 174.265 174.900 -0.213 0.000 1.192 112 G CA -0.594 44.361 45.100 -0.241 0.000 0.921 112 G HN 0.366 nan 8.290 nan 0.000 0.512 113 V N 0.143 119.976 119.914 -0.135 0.000 2.614 113 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 113 V C 0.634 176.688 176.094 -0.066 0.000 1.049 113 V CA -0.150 62.108 62.300 -0.069 0.000 1.038 113 V CB 1.040 32.845 31.823 -0.030 0.000 0.980 113 V HN 0.734 nan 8.190 nan 0.000 0.481 114 V N 3.197 123.105 119.914 -0.009 0.000 2.769 114 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 114 V C -0.423 175.714 176.094 0.071 0.000 1.061 114 V CA -1.041 61.278 62.300 0.033 0.000 0.931 114 V CB 2.251 34.121 31.823 0.078 0.000 1.010 114 V HN 0.738 nan 8.190 nan 0.000 0.433 115 N N 3.758 122.491 118.700 0.055 0.000 2.498 115 N HA 0.358 5.098 4.740 -0.000 0.000 0.287 115 N C -0.121 175.416 175.510 0.045 0.000 1.097 115 N CA -0.283 52.793 53.050 0.043 0.000 0.973 115 N CB 1.149 39.652 38.487 0.027 0.000 1.153 115 N HN 1.044 nan 8.380 nan 0.000 0.472 116 N N 0.252 118.968 118.700 0.026 0.000 2.285 116 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 116 N C 0.831 176.344 175.510 0.004 0.000 1.299 116 N CA -0.202 52.850 53.050 0.004 0.000 0.930 116 N CB -0.038 38.439 38.487 -0.018 0.000 1.157 116 N HN 0.412 nan 8.380 nan 0.000 0.532 117 A N -0.719 122.097 122.820 -0.007 0.000 2.024 117 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 117 A C 1.947 179.531 177.584 0.001 0.000 1.164 117 A CA 2.009 54.044 52.037 -0.003 0.000 0.643 117 A CB -1.293 17.701 19.000 -0.009 0.000 0.806 117 A HN 0.897 nan 8.150 nan 0.000 0.451 118 A N -1.831 120.988 122.820 -0.001 0.000 2.278 118 A HA 0.433 4.752 4.320 -0.000 0.000 0.212 118 A C 1.666 179.252 177.584 0.004 0.000 1.213 118 A CA 1.058 53.095 52.037 0.001 0.000 0.840 118 A CB -0.958 18.041 19.000 -0.002 0.000 0.866 118 A HN 1.874 nan 8.150 nan 0.000 0.489 119 G N -1.312 107.492 108.800 0.006 0.000 2.143 119 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 119 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 119 G C 0.066 174.971 174.900 0.009 0.000 0.991 119 G CA 0.196 45.301 45.100 0.009 0.000 0.689 119 G HN 0.839 nan 8.290 nan 0.000 0.522 120 V N 1.978 121.897 119.914 0.009 0.000 2.481 120 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 120 V C -1.455 174.650 176.094 0.018 0.000 1.042 120 V CA -1.783 60.523 62.300 0.010 0.000 0.928 120 V CB 1.730 33.556 31.823 0.005 0.000 0.986 120 V HN 0.188 nan 8.190 nan 0.000 0.462 121 P HA 0.246 nan 4.420 nan 0.000 0.276 121 P C -0.716 176.616 177.300 0.053 0.000 1.230 121 P CA -0.125 62.996 63.100 0.035 0.000 0.776 121 P CB 0.712 32.429 31.700 0.027 0.000 0.888 122 M N 1.861 121.512 119.600 0.084 0.000 2.423 122 M HA 0.500 4.980 4.480 -0.000 0.000 0.335 122 M C 0.653 177.072 176.300 0.198 0.000 1.177 122 M CA -0.817 54.561 55.300 0.130 0.000 1.038 122 M CB 1.837 34.512 32.600 0.124 0.000 1.641 122 M HN 0.335 nan 8.290 nan 0.000 0.455 123 A N 2.939 125.934 122.820 0.292 0.000 2.366 123 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 123 A C -2.425 175.356 177.584 0.329 0.000 1.084 123 A CA -1.280 50.946 52.037 0.315 0.000 0.794 123 A CB -0.716 18.525 19.000 0.402 0.000 1.034 123 A HN 0.436 nan 8.150 nan 0.000 0.491 124 P HA 0.099 nan 4.420 nan 0.000 0.260 124 P C -0.593 176.760 177.300 0.089 0.000 1.172 124 P CA 1.086 64.242 63.100 0.094 0.000 0.760 124 P CB 0.131 31.860 31.700 0.049 0.000 0.773 125 H N 1.805 120.767 119.070 -0.180 0.000 3.017 125 H HA 0.572 5.128 4.556 -0.000 0.000 0.346 125 H C -1.405 173.761 175.328 -0.271 0.000 1.286 125 H CA -1.083 54.660 56.048 -0.508 0.000 1.120 125 H CB 0.915 30.088 29.762 -0.981 0.000 1.860 125 H HN 0.168 nan 8.280 nan 0.000 0.542 126 I N 2.102 122.512 120.570 -0.266 0.000 2.436 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 126 I C -0.451 175.662 176.117 -0.007 0.000 1.010 126 I CA -0.795 60.416 61.300 -0.147 0.000 1.098 126 I CB 1.710 39.608 38.000 -0.171 0.000 1.266 126 I HN 0.402 nan 8.210 nan 0.000 0.434 127 N N 7.723 126.507 118.700 0.139 0.000 2.444 127 N HA 0.511 5.251 4.740 -0.000 0.000 0.271 127 N C -0.767 174.865 175.510 0.203 0.000 1.069 127 N CA -0.050 53.142 53.050 0.236 0.000 0.965 127 N CB 1.968 40.660 38.487 0.342 0.000 1.092 127 N HN 0.414 nan 8.380 nan 0.000 0.476 128 I N 0.673 121.371 120.570 0.214 0.000 2.608 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.295 128 I C -0.224 176.034 176.117 0.236 0.000 1.049 128 I CA -0.591 60.801 61.300 0.153 0.000 1.063 128 I CB 1.999 40.053 38.000 0.091 0.000 1.248 128 I HN 0.228 nan 8.210 nan 0.000 0.424 129 S N 5.522 121.301 115.700 0.131 0.000 2.605 129 S HA 0.527 4.997 4.470 -0.000 0.000 0.308 129 S C -0.915 173.614 174.600 -0.119 0.000 1.113 129 S CA -0.419 57.805 58.200 0.041 0.000 1.049 129 S CB 1.594 64.873 63.200 0.131 0.000 1.001 129 S HN 0.385 nan 8.310 nan 0.000 0.480 130 L N 4.705 125.777 121.223 -0.251 0.000 2.282 130 L HA 0.755 5.095 4.340 -0.000 0.000 0.288 130 L C -1.735 174.930 176.870 -0.342 0.000 1.033 130 L CA -0.034 54.691 54.840 -0.192 0.000 0.807 130 L CB 0.045 42.040 42.059 -0.107 0.000 1.209 130 L HN 0.503 nan 8.230 nan 0.000 0.423 131 F N 4.126 124.100 119.950 0.041 0.000 2.563 131 F HA 0.934 5.460 4.527 -0.001 0.000 0.316 131 F C 0.172 176.025 175.800 0.087 0.000 1.076 131 F CA -0.297 57.760 58.000 0.096 0.000 0.921 131 F CB 1.933 41.051 39.000 0.197 0.000 1.209 131 F HN 0.706 nan 8.300 nan 0.000 0.462 132 A N 1.480 124.442 122.820 0.236 0.000 2.522 132 A HA 0.577 4.896 4.320 -0.000 0.000 0.294 132 A C -1.136 176.479 177.584 0.051 0.000 1.001 132 A CA -1.303 50.805 52.037 0.119 0.000 0.642 132 A CB 1.110 20.167 19.000 0.095 0.000 1.326 132 A HN 0.899 nan 8.150 nan 0.000 0.435 133 R N 0.564 121.065 120.500 0.001 0.000 2.679 133 R HA 0.468 4.807 4.340 -0.000 0.000 0.268 133 R C 0.963 177.255 176.300 -0.013 0.000 1.044 133 R CA 0.756 56.836 56.100 -0.033 0.000 1.105 133 R CB 0.236 30.486 30.300 -0.082 0.000 0.989 133 R HN 2.570 nan 8.270 nan 0.000 0.447 134 G N 2.168 110.957 108.800 -0.019 0.000 2.241 134 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.244 134 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.244 134 G C 0.116 175.001 174.900 -0.025 0.000 0.998 134 G CA 0.101 45.191 45.100 -0.017 0.000 0.621 134 G HN 0.583 nan 8.290 nan 0.000 0.519 135 I N 2.150 122.706 120.570 -0.023 0.000 2.330 135 I HA 0.272 4.441 4.170 -0.000 0.000 0.286 135 I C 1.015 177.114 176.117 -0.029 0.000 1.025 135 I CA -0.940 60.330 61.300 -0.049 0.000 1.197 135 I CB 1.206 39.166 38.000 -0.067 0.000 1.358 135 I HN -0.037 nan 8.210 nan 0.000 0.467 136 N N 5.330 124.001 118.700 -0.047 0.000 2.142 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 136 N C 0.300 175.795 175.510 -0.026 0.000 1.023 136 N CA 1.311 54.343 53.050 -0.030 0.000 0.852 136 N CB 0.571 39.035 38.487 -0.038 0.000 0.998 136 N HN 0.532 nan 8.380 nan 0.000 0.424 137 I N 1.298 121.815 120.570 -0.088 0.000 2.619 137 I HA 0.097 4.266 4.170 -0.000 0.000 0.292 137 I C -0.316 175.621 176.117 -0.300 0.000 1.100 137 I CA -0.914 60.301 61.300 -0.141 0.000 1.043 137 I CB 1.522 39.410 38.000 -0.187 0.000 1.239 137 I HN 0.130 nan 8.210 nan 0.000 0.420 138 H N 6.665 125.504 119.070 -0.385 0.000 2.852 138 H HA 0.217 4.772 4.556 -0.001 0.000 0.362 138 H C -1.316 173.586 175.328 -0.711 0.000 1.122 138 H CA -0.267 55.349 56.048 -0.720 0.000 1.419 138 H CB 0.477 29.350 29.762 -1.482 0.000 1.401 138 H HN 0.491 nan 8.280 nan 0.000 0.609 139 L N 3.468 124.299 121.223 -0.654 0.000 2.289 139 L HA 0.213 4.553 4.340 -0.000 0.000 0.285 139 L C 0.360 177.023 176.870 -0.346 0.000 1.049 139 L CA -0.594 53.873 54.840 -0.622 0.000 0.804 139 L CB 0.811 42.317 42.059 -0.922 0.000 1.195 139 L HN 0.552 nan 8.230 nan 0.000 0.428 140 H N 1.490 120.565 119.070 0.008 0.000 2.458 140 H HA 0.499 5.054 4.556 -0.001 0.000 0.330 140 H C -0.263 175.337 175.328 0.454 0.000 1.111 140 H CA -0.135 56.076 56.048 0.272 0.000 1.245 140 H CB 2.243 32.235 29.762 0.383 0.000 1.456 140 H HN 0.537 nan 8.280 nan 0.000 0.488 141 T N 2.016 116.926 114.554 0.594 0.000 2.681 141 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 141 T C -0.983 174.013 174.700 0.493 0.000 1.157 141 T CA -0.748 61.653 62.100 0.502 0.000 1.025 141 T CB 1.863 70.982 68.868 0.418 0.000 1.441 141 T HN 0.622 nan 8.240 nan 0.000 0.504 142 R N 0.893 121.644 120.500 0.418 0.000 2.651 142 R HA 0.571 4.911 4.340 -0.000 0.000 0.278 142 R C -1.484 174.773 176.300 -0.072 0.000 1.010 142 R CA -0.759 55.463 56.100 0.203 0.000 0.896 142 R CB 2.050 32.508 30.300 0.263 0.000 1.211 142 R HN 0.543 nan 8.270 nan 0.000 0.456 143 L N 3.418 124.369 121.223 -0.453 0.000 2.287 143 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 143 L C -1.468 174.923 176.870 -0.798 0.000 1.022 143 L CA -0.524 53.748 54.840 -0.947 0.000 0.814 143 L CB 0.566 41.894 42.059 -1.218 0.000 1.217 143 L HN 0.585 nan 8.230 nan 0.000 0.420 144 Y N 3.677 123.621 120.300 -0.594 0.000 2.602 144 Y HA 0.585 5.135 4.550 -0.001 0.000 0.330 144 Y C -0.568 174.946 175.900 -0.643 0.000 1.114 144 Y CA -0.441 57.389 58.100 -0.451 0.000 1.182 144 Y CB 1.666 40.060 38.460 -0.109 0.000 1.305 144 Y HN 0.372 nan 8.280 nan 0.000 0.502 145 F N 0.405 120.373 119.950 0.029 0.000 2.495 145 F HA 0.242 4.769 4.527 -0.000 0.000 0.327 145 F C 0.952 176.796 175.800 0.074 0.000 1.103 145 F CA -1.371 56.578 58.000 -0.084 0.000 0.949 145 F CB 0.987 39.765 39.000 -0.370 0.000 1.142 145 F HN 0.537 nan 8.300 nan 0.000 0.457 146 D N 0.158 120.747 120.400 0.315 0.000 2.310 146 D HA -0.192 4.448 4.640 -0.000 0.000 0.212 146 D C 0.809 177.238 176.300 0.215 0.000 0.965 146 D CA 1.145 55.286 54.000 0.236 0.000 0.879 146 D CB -0.516 40.413 40.800 0.215 0.000 0.921 146 D HN 0.606 nan 8.370 nan 0.000 0.510 147 D N -0.178 120.382 120.400 0.266 0.000 2.325 147 D HA -0.041 4.598 4.640 -0.000 0.000 0.225 147 D C 0.322 176.698 176.300 0.127 0.000 1.096 147 D CA 0.009 54.119 54.000 0.183 0.000 0.844 147 D CB -0.176 40.742 40.800 0.197 0.000 0.925 147 D HN 0.128 nan 8.370 nan 0.000 0.513 148 E N 0.123 120.410 120.200 0.146 0.000 2.989 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.207 148 E C 1.145 177.806 176.600 0.102 0.000 0.989 148 E CA -0.238 56.232 56.400 0.116 0.000 1.186 148 E CB 0.951 30.744 29.700 0.156 0.000 1.141 148 E HN 0.268 nan 8.360 nan 0.000 0.454 149 A N 1.010 123.880 122.820 0.083 0.000 1.903 149 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 149 A C 2.121 179.729 177.584 0.039 0.000 1.191 149 A CA 1.711 53.782 52.037 0.057 0.000 0.638 149 A CB -0.311 18.718 19.000 0.049 0.000 0.823 149 A HN 0.275 nan 8.150 nan 0.000 0.451 150 Q N -0.991 118.832 119.800 0.037 0.000 2.061 150 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 150 Q C 2.483 178.500 176.000 0.029 0.000 0.984 150 Q CA 1.565 57.384 55.803 0.026 0.000 0.846 150 Q CB -0.396 28.355 28.738 0.022 0.000 0.902 150 Q HN 0.715 nan 8.270 nan 0.000 0.421 151 A N 1.450 124.297 122.820 0.044 0.000 1.898 151 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 151 A C 1.769 179.388 177.584 0.057 0.000 1.181 151 A CA 1.424 53.496 52.037 0.057 0.000 0.620 151 A CB -0.490 18.556 19.000 0.077 0.000 0.819 151 A HN 0.294 nan 8.150 nan 0.000 0.442 152 N N 0.903 119.636 118.700 0.055 0.000 2.104 152 N HA -0.166 4.573 4.740 -0.000 0.000 0.190 152 N C 1.826 177.304 175.510 -0.053 0.000 1.024 152 N CA 1.668 54.709 53.050 -0.015 0.000 0.853 152 N CB -0.695 37.772 38.487 -0.033 0.000 1.008 152 N HN 0.475 nan 8.380 nan 0.000 0.424 153 A N 0.918 123.726 122.820 -0.020 0.000 1.978 153 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 153 A C 1.779 179.351 177.584 -0.020 0.000 1.170 153 A CA 1.490 53.514 52.037 -0.022 0.000 0.636 153 A CB -0.212 18.784 19.000 -0.007 0.000 0.810 153 A HN 0.335 nan 8.150 nan 0.000 0.448 154 K N -1.562 118.833 120.400 -0.008 0.000 2.373 154 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 154 K C -0.029 176.570 176.600 -0.002 0.000 1.025 154 K CA -0.291 55.994 56.287 -0.004 0.000 1.115 154 K CB 0.156 32.661 32.500 0.007 0.000 0.858 154 K HN 0.374 nan 8.250 nan 0.000 0.525 155 C N 4.099 123.393 119.300 -0.011 0.000 2.651 155 C HA 0.106 4.566 4.460 -0.000 0.000 0.410 155 C C -0.740 174.236 174.990 -0.022 0.000 1.372 155 C CA -1.856 57.164 59.018 0.002 0.000 1.707 155 C CB 0.342 28.080 27.740 -0.003 0.000 2.501 155 C HN 0.366 nan 8.230 nan 0.000 0.598 156 P HA -0.116 nan 4.420 nan 0.000 0.218 156 P C 1.563 178.840 177.300 -0.037 0.000 1.148 156 P CA 1.516 64.603 63.100 -0.021 0.000 0.822 156 P CB 0.075 31.764 31.700 -0.018 0.000 0.784 157 V N -0.244 119.640 119.914 -0.051 0.000 2.346 157 V HA -0.161 3.958 4.120 -0.000 0.000 0.244 157 V C 2.667 178.739 176.094 -0.036 0.000 1.037 157 V CA 1.186 63.435 62.300 -0.086 0.000 1.029 157 V CB -1.217 30.506 31.823 -0.166 0.000 0.663 157 V HN -0.011 nan 8.190 nan 0.000 0.454 158 L N 0.742 121.919 121.223 -0.076 0.000 2.079 158 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 158 L C 2.156 178.994 176.870 -0.054 0.000 1.081 158 L CA 1.789 56.554 54.840 -0.126 0.000 0.752 158 L CB -1.017 40.815 42.059 -0.380 0.000 0.896 158 L HN 0.358 nan 8.230 nan 0.000 0.433 159 N N -0.741 117.931 118.700 -0.046 0.000 2.520 159 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 159 N C 1.730 177.240 175.510 -0.001 0.000 1.068 159 N CA 0.787 53.823 53.050 -0.024 0.000 0.911 159 N CB -0.005 38.467 38.487 -0.024 0.000 0.961 159 N HN 0.401 nan 8.380 nan 0.000 0.446 160 L N 0.653 121.885 121.223 0.016 0.000 2.395 160 L HA 0.119 4.458 4.340 -0.000 0.000 0.218 160 L C 0.571 177.479 176.870 0.063 0.000 1.130 160 L CA 0.219 55.082 54.840 0.039 0.000 0.826 160 L CB 0.017 42.101 42.059 0.042 0.000 0.941 160 L HN -0.002 nan 8.230 nan 0.000 0.451 161 I N 0.505 121.115 120.570 0.067 0.000 2.406 161 I HA -0.049 4.121 4.170 -0.000 0.000 0.293 161 I C 1.397 177.527 176.117 0.022 0.000 1.101 161 I CA -0.003 61.331 61.300 0.057 0.000 1.334 161 I CB 0.599 38.629 38.000 0.051 0.000 1.421 161 I HN 0.186 nan 8.210 nan 0.000 0.513 162 E N 4.059 124.272 120.200 0.021 0.000 2.086 162 E HA -0.234 4.115 4.350 -0.000 0.000 0.205 162 E C 0.417 177.016 176.600 -0.000 0.000 1.027 162 E CA 1.367 57.773 56.400 0.010 0.000 0.830 162 E CB 0.057 29.763 29.700 0.010 0.000 0.751 162 E HN 0.577 nan 8.360 nan 0.000 0.456 163 Q N 0.064 119.861 119.800 -0.005 0.000 2.360 163 Q HA 0.114 4.453 4.340 -0.000 0.000 0.254 163 Q C -1.780 174.209 176.000 -0.019 0.000 0.975 163 Q CA -1.969 53.826 55.803 -0.013 0.000 0.912 163 Q CB 1.292 30.020 28.738 -0.017 0.000 1.212 163 Q HN 0.025 nan 8.270 nan 0.000 0.452 164 P HA -0.239 nan 4.420 nan 0.000 0.217 164 P C 0.570 177.854 177.300 -0.026 0.000 1.151 164 P CA 1.560 64.647 63.100 -0.022 0.000 0.849 164 P CB 0.477 32.166 31.700 -0.018 0.000 0.787 165 Q N -0.543 119.242 119.800 -0.025 0.000 2.226 165 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 165 Q C 2.219 178.196 176.000 -0.038 0.000 0.975 165 Q CA 1.269 57.055 55.803 -0.029 0.000 0.866 165 Q CB -0.802 27.919 28.738 -0.027 0.000 0.915 165 Q HN 0.344 nan 8.270 nan 0.000 0.440 166 R N 0.288 120.763 120.500 -0.043 0.000 2.153 166 R HA 0.099 4.439 4.340 -0.000 0.000 0.218 166 R C 2.097 178.362 176.300 -0.058 0.000 1.072 166 R CA 0.649 56.713 56.100 -0.060 0.000 0.990 166 R CB -0.036 30.226 30.300 -0.064 0.000 0.889 166 R HN 0.254 nan 8.270 nan 0.000 0.452 167 R N 1.011 121.484 120.500 -0.044 0.000 2.120 167 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 167 R C 1.791 178.071 176.300 -0.033 0.000 1.123 167 R CA 1.276 57.348 56.100 -0.047 0.000 0.975 167 R CB -0.121 30.142 30.300 -0.062 0.000 0.866 167 R HN 0.398 nan 8.270 nan 0.000 0.446 168 E N 0.210 120.397 120.200 -0.023 0.000 2.268 168 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 168 E C 1.854 178.469 176.600 0.024 0.000 0.995 168 E CA 1.516 57.917 56.400 0.002 0.000 0.836 168 E CB -0.168 29.530 29.700 -0.002 0.000 0.763 168 E HN 0.442 nan 8.360 nan 0.000 0.491 169 T N -0.400 114.151 114.554 -0.005 0.000 2.929 169 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 169 T C 1.730 176.494 174.700 0.108 0.000 1.085 169 T CA 0.703 62.791 62.100 -0.018 0.000 1.125 169 T CB -0.161 68.642 68.868 -0.109 0.000 0.874 169 T HN 0.123 nan 8.240 nan 0.000 0.494 170 L N -0.076 121.248 121.223 0.168 0.000 2.592 170 L HA 0.450 4.790 4.340 -0.000 0.000 0.227 170 L C 0.285 177.360 176.870 0.343 0.000 1.127 170 L CA -0.099 54.950 54.840 0.349 0.000 0.884 170 L CB -0.074 42.136 42.059 0.252 0.000 1.065 170 L HN 0.274 nan 8.230 nan 0.000 0.457 171 I N 0.795 121.519 120.570 0.256 0.000 2.304 171 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 171 I C 0.660 176.928 176.117 0.252 0.000 1.018 171 I CA -0.227 61.186 61.300 0.189 0.000 1.260 171 I CB 1.404 39.476 38.000 0.120 0.000 1.390 171 I HN -0.050 nan 8.210 nan 0.000 0.475 172 A N 5.251 128.178 122.820 0.178 0.000 2.388 172 A HA 0.652 4.972 4.320 -0.000 0.000 0.257 172 A C 0.323 178.096 177.584 0.314 0.000 1.095 172 A CA -0.516 51.687 52.037 0.277 0.000 0.791 172 A CB 0.279 19.345 19.000 0.110 0.000 1.029 172 A HN 0.706 nan 8.150 nan 0.000 0.489 173 K N 2.457 123.035 120.400 0.297 0.000 2.253 173 K HA 0.446 4.765 4.320 -0.000 0.000 0.277 173 K C 0.158 176.892 176.600 0.223 0.000 1.053 173 K CA -0.513 55.914 56.287 0.233 0.000 0.892 173 K CB 0.371 32.952 32.500 0.135 0.000 1.102 173 K HN 0.910 nan 8.250 nan 0.000 0.469 174 R N 1.403 122.025 120.500 0.203 0.000 2.537 174 R HA 0.397 4.736 4.340 -0.000 0.000 0.280 174 R C 0.197 176.424 176.300 -0.121 0.000 1.058 174 R CA 0.655 56.679 56.100 -0.126 0.000 1.057 174 R CB -0.212 30.020 30.300 -0.115 0.000 0.973 174 R HN 1.010 nan 8.270 nan 0.000 0.438 175 C N 0.623 119.798 119.300 -0.208 0.000 3.258 175 C HA 0.700 5.159 4.460 -0.000 0.000 0.376 175 C C -0.976 173.925 174.990 -0.148 0.000 1.869 175 C CA -0.970 57.976 59.018 -0.121 0.000 1.189 175 C CB 1.338 29.037 27.740 -0.067 0.000 2.230 175 C HN 0.915 nan 8.230 nan 0.000 0.432 176 E N -0.360 119.786 120.200 -0.090 0.000 2.314 176 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 176 E C -1.942 174.631 176.600 -0.045 0.000 0.884 176 E CA -0.486 55.871 56.400 -0.072 0.000 0.753 176 E CB 2.358 32.026 29.700 -0.054 0.000 1.213 176 E HN 0.661 nan 8.360 nan 0.000 0.432 177 V N 4.612 124.507 119.914 -0.031 0.000 2.447 177 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 177 V C -0.693 175.402 176.094 0.002 0.000 1.021 177 V CA -0.663 61.630 62.300 -0.013 0.000 0.850 177 V CB 1.595 33.411 31.823 -0.012 0.000 1.005 177 V HN 0.953 nan 8.190 nan 0.000 0.426 178 D N 4.425 124.826 120.400 0.002 0.000 2.697 178 D HA -0.189 4.451 4.640 -0.000 0.000 0.238 178 D C 1.317 177.620 176.300 0.004 0.000 1.152 178 D CA 1.406 55.410 54.000 0.007 0.000 0.666 178 D CB -0.697 40.114 40.800 0.017 0.000 1.037 178 D HN 1.410 nan 8.370 nan 0.000 0.423 179 G N 0.363 109.160 108.800 -0.004 0.000 2.180 179 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 179 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 179 G C 0.303 175.199 174.900 -0.007 0.000 0.989 179 G CA 1.204 46.300 45.100 -0.008 0.000 0.692 179 G HN 0.634 nan 8.290 nan 0.000 0.526 180 K N 0.318 120.716 120.400 -0.003 0.000 2.203 180 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 180 K C 0.133 176.718 176.600 -0.024 0.000 0.944 180 K CA -0.447 55.842 56.287 0.004 0.000 0.829 180 K CB 0.934 33.456 32.500 0.036 0.000 1.125 180 K HN -0.007 nan 8.250 nan 0.000 0.430 181 T N 2.169 116.706 114.554 -0.028 0.000 2.799 181 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 181 T C -0.466 174.172 174.700 -0.105 0.000 0.947 181 T CA -0.223 61.817 62.100 -0.100 0.000 1.141 181 T CB 0.739 69.555 68.868 -0.087 0.000 0.891 181 T HN 0.605 nan 8.240 nan 0.000 0.533 182 A N 3.587 126.277 122.820 -0.217 0.000 2.469 182 A HA 0.814 5.134 4.320 -0.000 0.000 0.299 182 A C -1.687 175.698 177.584 -0.331 0.000 1.098 182 A CA -0.889 51.060 52.037 -0.145 0.000 0.737 182 A CB 1.297 20.252 19.000 -0.074 0.000 1.312 182 A HN 0.755 nan 8.150 nan 0.000 0.414 183 Y N -0.041 120.307 120.300 0.080 0.000 2.406 183 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 183 Y C 0.230 176.165 175.900 0.058 0.000 0.975 183 Y CA -0.524 57.644 58.100 0.114 0.000 1.056 183 Y CB 1.929 40.517 38.460 0.215 0.000 1.210 183 Y HN 0.801 nan 8.280 nan 0.000 0.448 184 R N 3.320 123.934 120.500 0.190 0.000 2.265 184 R HA 0.563 4.903 4.340 -0.000 0.000 0.319 184 R C -1.995 174.435 176.300 0.217 0.000 1.006 184 R CA -0.400 55.754 56.100 0.089 0.000 0.880 184 R CB 0.525 30.844 30.300 0.031 0.000 1.077 184 R HN 0.656 nan 8.270 nan 0.000 0.454 185 F N 4.714 124.657 119.950 -0.012 0.000 2.646 185 F HA 0.355 4.882 4.527 -0.001 0.000 0.364 185 F C -1.323 174.563 175.800 0.144 0.000 1.137 185 F CA -0.965 57.094 58.000 0.099 0.000 1.085 185 F CB 1.041 40.153 39.000 0.187 0.000 1.331 185 F HN 0.555 nan 8.300 nan 0.000 0.472 186 D N 6.083 126.336 120.400 -0.245 0.000 2.210 186 D HA 0.450 5.089 4.640 -0.000 0.000 0.249 186 D C -0.143 175.941 176.300 -0.361 0.000 1.062 186 D CA 0.192 54.109 54.000 -0.139 0.000 0.891 186 D CB 2.216 43.039 40.800 0.038 0.000 1.186 186 D HN 0.405 nan 8.370 nan 0.000 0.432 187 I N 1.937 122.454 120.570 -0.088 0.000 2.433 187 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 187 I C 0.191 176.391 176.117 0.138 0.000 1.001 187 I CA -0.760 60.509 61.300 -0.053 0.000 1.119 187 I CB 1.386 39.448 38.000 0.103 0.000 1.289 187 I HN -0.040 nan 8.210 nan 0.000 0.438 188 R N 6.558 127.105 120.500 0.077 0.000 2.320 188 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 188 R C 0.532 176.937 176.300 0.175 0.000 0.969 188 R CA -0.541 55.630 56.100 0.118 0.000 0.857 188 R CB 1.632 31.928 30.300 -0.006 0.000 1.160 188 R HN 0.684 nan 8.270 nan 0.000 0.491 189 I N 0.731 121.451 120.570 0.250 0.000 2.315 189 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 189 I C 0.991 177.256 176.117 0.247 0.000 1.117 189 I CA 1.493 62.986 61.300 0.321 0.000 1.404 189 I CB 0.101 38.188 38.000 0.143 0.000 1.071 189 I HN 0.508 nan 8.210 nan 0.000 0.419 190 Q N -0.319 119.560 119.800 0.132 0.000 2.377 190 Q HA 0.475 4.815 4.340 -0.000 0.000 0.279 190 Q C -0.416 175.600 176.000 0.028 0.000 1.049 190 Q CA 0.091 55.939 55.803 0.076 0.000 0.825 190 Q CB 2.246 31.017 28.738 0.056 0.000 1.401 190 Q HN 0.292 nan 8.270 nan 0.000 0.404 191 G N 2.113 110.917 108.800 0.007 0.000 2.545 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 191 G C -0.816 174.062 174.900 -0.036 0.000 1.314 191 G CA -0.237 44.852 45.100 -0.018 0.000 0.906 191 G HN 0.695 nan 8.290 nan 0.000 0.563 192 E N 1.427 121.597 120.200 -0.050 0.000 2.558 192 E HA 0.321 4.671 4.350 -0.000 0.000 0.255 192 E C 1.477 178.029 176.600 -0.080 0.000 0.968 192 E CA 1.540 57.903 56.400 -0.063 0.000 0.939 192 E CB -0.347 29.310 29.700 -0.071 0.000 0.921 192 E HN 2.328 nan 8.360 nan 0.000 0.477 193 G N 4.019 112.772 108.800 -0.079 0.000 2.179 193 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 193 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 193 G C 0.174 175.009 174.900 -0.107 0.000 1.010 193 G CA 0.620 45.663 45.100 -0.095 0.000 0.736 193 G HN 0.694 nan 8.290 nan 0.000 0.513 194 E N 1.058 121.204 120.200 -0.091 0.000 2.652 194 E HA 0.214 4.563 4.350 -0.000 0.000 0.255 194 E C 0.699 177.169 176.600 -0.217 0.000 0.952 194 E CA 0.537 56.876 56.400 -0.101 0.000 0.947 194 E CB 0.201 29.868 29.700 -0.054 0.000 0.912 194 E HN 0.280 nan 8.360 nan 0.000 0.489 195 T N 3.396 117.745 114.554 -0.343 0.000 2.930 195 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 195 T C 0.016 174.151 174.700 -0.943 0.000 1.045 195 T CA -0.685 61.067 62.100 -0.579 0.000 1.134 195 T CB 0.935 69.436 68.868 -0.611 0.000 0.961 195 T HN 0.259 nan 8.240 nan 0.000 0.545 196 V N 4.052 123.567 119.914 -0.664 0.000 2.655 196 V HA 0.248 4.368 4.120 -0.000 0.000 0.300 196 V C -0.290 175.239 176.094 -0.942 0.000 1.044 196 V CA 0.221 62.124 62.300 -0.662 0.000 1.095 196 V CB -0.307 31.222 31.823 -0.491 0.000 0.952 196 V HN 0.636 nan 8.190 nan 0.000 0.485 197 F N 4.005 123.733 119.950 -0.370 0.000 2.551 197 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 197 F C -0.286 175.340 175.800 -0.288 0.000 1.089 197 F CA -0.952 56.871 58.000 -0.295 0.000 0.915 197 F CB 1.459 40.387 39.000 -0.121 0.000 1.186 197 F HN 0.234 nan 8.300 nan 0.000 0.456 198 F N 0.462 120.626 119.950 0.357 0.000 2.497 198 F HA 0.510 5.037 4.527 -0.001 0.000 0.331 198 F C -0.249 175.665 175.800 0.190 0.000 1.060 198 F CA -0.995 57.177 58.000 0.286 0.000 0.989 198 F CB 1.265 40.496 39.000 0.386 0.000 1.245 198 F HN 0.280 nan 8.300 nan 0.000 0.486 199 D N 0.925 121.537 120.400 0.355 0.000 2.649 199 D HA 0.584 5.224 4.640 -0.000 0.000 0.249 199 D C -1.222 175.156 176.300 0.130 0.000 1.112 199 D CA -0.216 53.825 54.000 0.068 0.000 0.850 199 D CB 1.175 42.005 40.800 0.049 0.000 1.399 199 D HN 0.286 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.957 119.950 0.011 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574