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 3pce_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.300 121.872 120.570 0.003 0.000 2.529 2 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 2 I C 0.368 176.487 176.117 0.003 0.000 1.082 2 I CA 0.133 61.435 61.300 0.003 0.000 1.406 2 I CB 0.342 38.344 38.000 0.003 0.000 1.405 2 I HN 0.291 nan 8.210 nan 0.000 0.548 3 E N 5.469 125.671 120.200 0.003 0.000 2.234 3 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 3 E C -0.734 175.868 176.600 0.003 0.000 0.877 3 E CA -0.876 55.525 56.400 0.003 0.000 0.758 3 E CB 2.748 32.449 29.700 0.002 0.000 1.170 3 E HN 0.200 nan 8.360 nan 0.000 0.415 4 L N 1.230 122.455 121.223 0.003 0.000 2.569 4 L HA 0.416 4.756 4.340 -0.000 0.000 0.247 4 L C 0.339 177.211 176.870 0.003 0.000 1.135 4 L CA -0.675 54.167 54.840 0.003 0.000 0.812 4 L CB 0.241 42.302 42.059 0.004 0.000 1.431 4 L HN 0.442 nan 8.230 nan 0.000 0.499 5 L N 2.346 123.571 121.223 0.002 0.000 2.461 5 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 5 L C -1.840 175.032 176.870 0.003 0.000 1.197 5 L CA -1.551 53.290 54.840 0.002 0.000 0.836 5 L CB -0.151 41.908 42.059 0.001 0.000 1.105 5 L HN 0.478 nan 8.230 nan 0.000 0.477 6 P HA 0.116 nan 4.420 nan 0.000 0.279 6 P C -0.701 176.601 177.300 0.004 0.000 1.239 6 P CA -0.526 62.576 63.100 0.003 0.000 0.789 6 P CB 0.982 32.683 31.700 0.002 0.000 0.933 7 E N 1.243 121.446 120.200 0.007 0.000 2.392 7 E HA 0.068 4.417 4.350 -0.000 0.000 0.264 7 E C -0.365 176.241 176.600 0.010 0.000 1.024 7 E CA -0.164 56.242 56.400 0.010 0.000 0.903 7 E CB 0.412 30.120 29.700 0.014 0.000 0.963 7 E HN 0.353 nan 8.360 nan 0.000 0.432 8 T N 6.188 120.748 114.554 0.011 0.000 2.908 8 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 8 T C -2.196 172.514 174.700 0.016 0.000 1.019 8 T CA -0.862 61.244 62.100 0.010 0.000 1.152 8 T CB 0.440 69.313 68.868 0.008 0.000 0.966 8 T HN 0.391 nan 8.240 nan 0.000 0.540 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.245 177.069 177.300 0.024 0.000 1.216 9 P CA -0.369 62.740 63.100 0.014 0.000 0.776 9 P CB 0.579 32.284 31.700 0.007 0.000 0.881 10 S N 2.193 117.913 115.700 0.032 0.000 2.603 10 S HA 0.249 4.719 4.470 -0.000 0.000 0.268 10 S C -0.562 174.060 174.600 0.037 0.000 1.317 10 S CA -0.321 57.912 58.200 0.055 0.000 1.012 10 S CB -0.051 63.191 63.200 0.071 0.000 0.926 10 S HN 0.308 nan 8.310 nan 0.000 0.539 11 Q N 1.155 120.984 119.800 0.048 0.000 2.418 11 Q HA 0.256 4.595 4.340 -0.000 0.000 0.282 11 Q C -0.600 175.429 176.000 0.047 0.000 1.044 11 Q CA -0.629 55.192 55.803 0.030 0.000 0.813 11 Q CB 1.611 30.358 28.738 0.014 0.000 1.428 11 Q HN 0.760 nan 8.270 nan 0.000 0.402 12 T N 0.092 114.666 114.554 0.033 0.000 2.932 12 T HA 0.181 4.531 4.350 -0.000 0.000 0.312 12 T C 1.164 175.881 174.700 0.029 0.000 1.071 12 T CA 0.801 62.926 62.100 0.042 0.000 1.128 12 T CB 0.520 69.395 68.868 0.011 0.000 0.984 12 T HN 0.636 nan 8.240 nan 0.000 0.549 13 A N 3.463 126.311 122.820 0.047 0.000 2.066 13 A HA 0.457 4.777 4.320 -0.000 0.000 0.218 13 A C 1.450 179.000 177.584 -0.058 0.000 1.157 13 A CA 1.004 53.027 52.037 -0.023 0.000 0.670 13 A CB -1.394 17.572 19.000 -0.058 0.000 0.804 13 A HN 1.926 nan 8.150 nan 0.000 0.453 14 G N -1.278 107.493 108.800 -0.048 0.000 2.860 14 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.553 14 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.553 14 G C -1.222 173.575 174.900 -0.172 0.000 1.439 14 G CA -0.184 44.858 45.100 -0.096 0.000 0.879 14 G HN 0.190 nan 8.290 nan 0.000 0.545 15 P HA -0.031 nan 4.420 nan 0.000 0.223 15 P C 0.749 177.754 177.300 -0.491 0.000 1.151 15 P CA 1.560 64.361 63.100 -0.497 0.000 0.787 15 P CB -0.032 31.183 31.700 -0.809 0.000 0.788 16 Y N -1.191 119.106 120.300 -0.004 0.000 2.583 16 Y HA 0.158 4.708 4.550 -0.001 0.000 0.294 16 Y C 2.222 178.086 175.900 -0.061 0.000 1.170 16 Y CA -0.808 57.299 58.100 0.013 0.000 1.265 16 Y CB -1.177 37.280 38.460 -0.005 0.000 1.119 16 Y HN -0.230 nan 8.280 nan 0.000 0.522 17 V N 0.324 120.166 119.914 -0.120 0.000 2.370 17 V HA -0.397 3.723 4.120 -0.000 0.000 0.252 17 V C 1.895 177.790 176.094 -0.331 0.000 1.068 17 V CA 2.473 64.594 62.300 -0.299 0.000 1.061 17 V CB -0.244 31.326 31.823 -0.421 0.000 0.656 17 V HN 0.567 nan 8.190 nan 0.000 0.455 18 H N 0.536 119.614 119.070 0.013 0.000 2.353 18 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 18 H C 2.219 177.536 175.328 -0.019 0.000 1.103 18 H CA 2.462 58.528 56.048 0.030 0.000 1.293 18 H CB -0.587 29.287 29.762 0.187 0.000 1.372 18 H HN 0.679 nan 8.280 nan 0.000 0.501 19 I N -1.144 119.497 120.570 0.118 0.000 2.335 19 I HA -0.111 4.058 4.170 -0.000 0.000 0.251 19 I C 2.308 178.407 176.117 -0.030 0.000 1.129 19 I CA 1.972 63.298 61.300 0.043 0.000 1.402 19 I CB -0.310 37.712 38.000 0.037 0.000 1.069 19 I HN 0.229 nan 8.210 nan 0.000 0.424 20 G N 1.164 109.915 108.800 -0.081 0.000 2.510 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 1.437 176.241 174.900 -0.159 0.000 1.151 20 G CA 0.248 45.275 45.100 -0.122 0.000 0.817 20 G HN 0.424 nan 8.290 nan 0.000 0.534 21 L N -0.392 120.684 121.223 -0.244 0.000 2.966 21 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 21 L C 0.809 177.642 176.870 -0.063 0.000 1.165 21 L CA 0.166 54.851 54.840 -0.258 0.000 0.978 21 L CB 1.027 42.630 42.059 -0.759 0.000 1.337 21 L HN 0.191 nan 8.230 nan 0.000 0.563 22 A N -0.235 122.550 122.820 -0.058 0.000 3.455 22 A HA 0.379 4.699 4.320 -0.000 0.000 0.225 22 A C 0.558 178.068 177.584 -0.124 0.000 1.052 22 A CA -0.322 51.666 52.037 -0.081 0.000 1.005 22 A CB -0.014 19.171 19.000 0.308 0.000 1.318 22 A HN 0.072 nan 8.150 nan 0.000 0.639 23 L N 0.288 121.414 121.223 -0.161 0.000 2.010 23 L HA -0.254 4.086 4.340 -0.000 0.000 0.219 23 L C 2.388 179.180 176.870 -0.131 0.000 1.077 23 L CA 2.636 57.407 54.840 -0.114 0.000 0.773 23 L CB -0.547 41.448 42.059 -0.107 0.000 0.892 23 L HN 0.758 nan 8.230 nan 0.000 0.436 24 E N -0.965 119.089 120.200 -0.244 0.000 2.049 24 E HA -0.296 4.053 4.350 -0.000 0.000 0.198 24 E C 2.243 178.753 176.600 -0.149 0.000 1.007 24 E CA 1.335 57.609 56.400 -0.210 0.000 0.809 24 E CB -0.196 29.305 29.700 -0.332 0.000 0.749 24 E HN 0.523 nan 8.360 nan 0.000 0.450 25 A N 0.865 123.569 122.820 -0.192 0.000 1.933 25 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 25 A C 2.301 179.838 177.584 -0.077 0.000 1.175 25 A CA 1.684 53.592 52.037 -0.215 0.000 0.628 25 A CB -0.588 18.231 19.000 -0.301 0.000 0.814 25 A HN 0.352 nan 8.150 nan 0.000 0.444 26 A N -1.548 121.312 122.820 0.068 0.000 2.121 26 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 26 A C 1.843 179.500 177.584 0.122 0.000 1.154 26 A CA 1.444 53.596 52.037 0.192 0.000 0.679 26 A CB -1.064 18.036 19.000 0.166 0.000 0.795 26 A HN 2.029 nan 8.150 nan 0.000 0.458 27 G N -0.754 108.074 108.800 0.046 0.000 2.248 27 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 27 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 27 G C -0.505 174.402 174.900 0.010 0.000 1.085 27 G CA 0.151 45.267 45.100 0.028 0.000 0.845 27 G HN 0.523 nan 8.290 nan 0.000 0.494 28 N N 0.271 118.966 118.700 -0.007 0.000 2.328 28 N HA 0.671 5.410 4.740 -0.000 0.000 0.299 28 N C -2.453 173.038 175.510 -0.031 0.000 1.179 28 N CA -1.684 51.356 53.050 -0.016 0.000 0.793 28 N CB 1.923 40.401 38.487 -0.014 0.000 1.366 28 N HN 0.098 nan 8.380 nan 0.000 0.493 29 P HA 0.041 nan 4.420 nan 0.000 0.268 29 P C -0.024 177.253 177.300 -0.038 0.000 1.205 29 P CA 0.004 63.087 63.100 -0.029 0.000 0.771 29 P CB 0.188 31.876 31.700 -0.020 0.000 0.858 30 T N 1.218 115.746 114.554 -0.043 0.000 2.862 30 T HA 0.507 4.857 4.350 -0.000 0.000 0.276 30 T C 0.458 175.143 174.700 -0.026 0.000 0.974 30 T CA -0.755 61.316 62.100 -0.048 0.000 0.966 30 T CB 1.107 69.934 68.868 -0.067 0.000 1.072 30 T HN 0.304 nan 8.240 nan 0.000 0.538 31 R N -0.088 120.401 120.500 -0.018 0.000 2.700 31 R HA 0.358 4.698 4.340 -0.000 0.000 0.253 31 R C 1.140 177.446 176.300 0.010 0.000 1.091 31 R CA -0.882 55.217 56.100 -0.003 0.000 1.104 31 R CB 0.432 30.731 30.300 -0.002 0.000 1.202 31 R HN 0.676 nan 8.270 nan 0.000 0.532 32 D N 1.096 121.506 120.400 0.016 0.000 2.126 32 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 32 D C -0.162 176.164 176.300 0.043 0.000 1.001 32 D CA 1.816 55.832 54.000 0.026 0.000 0.841 32 D CB 0.346 41.161 40.800 0.025 0.000 0.949 32 D HN 0.372 nan 8.370 nan 0.000 0.446 33 Q N 0.434 120.266 119.800 0.053 0.000 2.325 33 Q HA 0.311 4.650 4.340 -0.000 0.000 0.270 33 Q C -0.831 175.227 176.000 0.096 0.000 1.020 33 Q CA -0.556 55.299 55.803 0.087 0.000 0.785 33 Q CB 2.344 31.142 28.738 0.100 0.000 1.259 33 Q HN -0.032 nan 8.270 nan 0.000 0.452 34 E N 2.256 122.533 120.200 0.128 0.000 2.256 34 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 34 E C -0.662 176.092 176.600 0.256 0.000 0.892 34 E CA -0.780 55.703 56.400 0.138 0.000 0.775 34 E CB 2.278 32.021 29.700 0.072 0.000 1.207 34 E HN 0.537 nan 8.360 nan 0.000 0.420 35 I N 2.057 122.787 120.570 0.267 0.000 2.297 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 35 I C 0.247 176.685 176.117 0.535 0.000 1.033 35 I CA -0.365 61.142 61.300 0.345 0.000 1.253 35 I CB 0.773 38.872 38.000 0.165 0.000 1.396 35 I HN 0.275 nan 8.210 nan 0.000 0.476 36 W N 6.009 127.427 121.300 0.196 0.000 4.003 36 W HA 0.180 4.840 4.660 -0.001 0.000 0.413 36 W C 0.504 177.092 176.519 0.115 0.000 1.209 36 W CA -0.514 56.916 57.345 0.142 0.000 0.900 36 W CB 1.187 30.729 29.460 0.137 0.000 2.040 36 W HN 0.519 nan 8.180 nan 0.000 0.640 37 N N 1.816 120.141 118.700 -0.625 0.000 2.370 37 N HA 0.008 4.748 4.740 -0.000 0.000 0.198 37 N C -0.390 175.090 175.510 -0.049 0.000 1.156 37 N CA 0.216 52.981 53.050 -0.476 0.000 0.839 37 N CB -0.123 37.884 38.487 -0.800 0.000 0.989 37 N HN 0.158 nan 8.380 nan 0.000 0.468 38 R N 0.325 120.862 120.500 0.062 0.000 2.335 38 R HA 0.337 4.676 4.340 -0.000 0.000 0.302 38 R C 0.402 176.744 176.300 0.070 0.000 1.147 38 R CA -0.413 55.762 56.100 0.126 0.000 1.111 38 R CB 0.310 30.676 30.300 0.111 0.000 1.122 38 R HN 0.002 nan 8.270 nan 0.000 0.557 39 L N 1.378 122.620 121.223 0.033 0.000 2.156 39 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 39 L C 0.728 177.531 176.870 -0.112 0.000 1.095 39 L CA 1.239 56.003 54.840 -0.125 0.000 0.770 39 L CB -0.063 41.879 42.059 -0.195 0.000 0.914 39 L HN 0.520 nan 8.230 nan 0.000 0.439 40 A N -0.887 122.001 122.820 0.113 0.000 2.365 40 A HA 0.571 4.891 4.320 -0.000 0.000 0.318 40 A C -0.368 177.328 177.584 0.186 0.000 1.091 40 A CA -0.700 51.463 52.037 0.210 0.000 0.763 40 A CB 0.803 19.925 19.000 0.204 0.000 1.248 40 A HN 0.025 nan 8.150 nan 0.000 0.442 41 K N 2.833 123.341 120.400 0.180 0.000 2.185 41 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 41 K C -1.624 175.120 176.600 0.240 0.000 1.013 41 K CA -1.790 54.587 56.287 0.151 0.000 0.943 41 K CB 0.931 33.491 32.500 0.100 0.000 0.998 41 K HN 0.390 nan 8.250 nan 0.000 0.468 42 P HA -0.271 nan 4.420 nan 0.000 0.218 42 P C 0.370 177.666 177.300 -0.007 0.000 1.152 42 P CA 1.624 64.741 63.100 0.028 0.000 0.857 42 P CB -0.038 31.649 31.700 -0.022 0.000 0.787 43 D N -1.064 119.374 120.400 0.063 0.000 2.323 43 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 43 D C 0.276 176.650 176.300 0.123 0.000 1.129 43 D CA -0.204 53.828 54.000 0.055 0.000 0.865 43 D CB -0.122 40.697 40.800 0.032 0.000 0.913 43 D HN 0.048 nan 8.370 nan 0.000 0.517 44 A N 2.231 125.207 122.820 0.260 0.000 2.363 44 A HA 0.425 4.745 4.320 -0.000 0.000 0.270 44 A C -2.225 175.492 177.584 0.221 0.000 1.121 44 A CA -1.324 50.833 52.037 0.201 0.000 0.800 44 A CB 0.445 19.537 19.000 0.152 0.000 1.052 44 A HN 0.084 nan 8.150 nan 0.000 0.493 45 P HA 0.440 nan 4.420 nan 0.000 0.271 45 P C 0.414 177.656 177.300 -0.097 0.000 1.216 45 P CA 1.094 64.189 63.100 -0.009 0.000 0.776 45 P CB 0.890 32.554 31.700 -0.061 0.000 0.881 46 G N 1.229 109.994 108.800 -0.058 0.000 2.423 46 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.684 46 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.684 46 G C -1.244 173.648 174.900 -0.014 0.000 1.309 46 G CA -0.816 44.210 45.100 -0.123 0.000 0.950 46 G HN 0.649 nan 8.290 nan 0.000 0.587 47 E N 0.502 120.662 120.200 -0.066 0.000 2.129 47 E HA 0.222 4.572 4.350 -0.000 0.000 0.283 47 E C 0.149 176.763 176.600 0.023 0.000 1.080 47 E CA -0.445 55.962 56.400 0.011 0.000 0.867 47 E CB 0.013 29.691 29.700 -0.036 0.000 1.056 47 E HN 0.478 nan 8.360 nan 0.000 0.404 48 H N 5.486 124.547 119.070 -0.014 0.000 2.848 48 H HA 0.190 4.746 4.556 -0.000 0.000 0.317 48 H C 0.426 175.788 175.328 0.057 0.000 1.046 48 H CA 0.100 56.165 56.048 0.029 0.000 1.470 48 H CB 0.530 30.319 29.762 0.046 0.000 1.483 48 H HN 0.490 nan 8.280 nan 0.000 0.548 49 I N 0.810 121.472 120.570 0.154 0.000 3.042 49 I HA 0.416 4.585 4.170 -0.000 0.000 0.310 49 I C -1.497 174.718 176.117 0.163 0.000 1.117 49 I CA -1.398 60.008 61.300 0.177 0.000 1.003 49 I CB 2.424 40.577 38.000 0.255 0.000 1.228 49 I HN 0.257 nan 8.210 nan 0.000 0.443 50 L N 4.500 125.808 121.223 0.141 0.000 2.322 50 L HA 0.641 4.980 4.340 -0.000 0.000 0.281 50 L C -1.494 175.428 176.870 0.087 0.000 1.014 50 L CA -0.335 54.531 54.840 0.043 0.000 0.815 50 L CB 1.504 43.572 42.059 0.015 0.000 1.247 50 L HN 0.618 nan 8.230 nan 0.000 0.421 51 L N 6.533 127.776 121.223 0.033 0.000 2.329 51 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 51 L C -0.921 175.845 176.870 -0.172 0.000 1.014 51 L CA -0.929 53.966 54.840 0.091 0.000 0.814 51 L CB 1.816 44.039 42.059 0.273 0.000 1.257 51 L HN 0.593 nan 8.230 nan 0.000 0.424 52 L N 0.922 121.903 121.223 -0.403 0.000 2.540 52 L HA 1.051 5.390 4.340 -0.000 0.000 0.256 52 L C -0.670 175.575 176.870 -1.041 0.000 1.001 52 L CA -0.436 53.888 54.840 -0.861 0.000 0.843 52 L CB 1.177 42.968 42.059 -0.447 0.000 1.436 52 L HN 0.641 nan 8.230 nan 0.000 0.410 53 G N 0.580 108.542 108.800 -1.396 0.000 2.441 53 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 53 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 53 G C -2.111 172.429 174.900 -0.601 0.000 1.393 53 G CA -0.576 44.071 45.100 -0.756 0.000 0.796 53 G HN 0.786 nan 8.290 nan 0.000 0.494 54 Q N -1.281 118.418 119.800 -0.169 0.000 2.433 54 Q HA 0.700 5.040 4.340 -0.000 0.000 0.279 54 Q C -1.184 174.757 176.000 -0.099 0.000 1.105 54 Q CA -1.028 54.688 55.803 -0.145 0.000 0.815 54 Q CB 3.284 31.867 28.738 -0.259 0.000 1.403 54 Q HN 0.413 nan 8.270 nan 0.000 0.435 55 V N 1.571 121.349 119.914 -0.226 0.000 2.540 55 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 55 V C -1.403 174.462 176.094 -0.381 0.000 1.035 55 V CA -0.776 61.439 62.300 -0.141 0.000 0.873 55 V CB 0.870 32.715 31.823 0.036 0.000 0.992 55 V HN 0.613 nan 8.190 nan 0.000 0.428 56 Y N 2.100 122.437 120.300 0.061 0.000 2.429 56 Y HA 0.578 5.127 4.550 -0.000 0.000 0.342 56 Y C 0.307 176.234 175.900 0.046 0.000 1.004 56 Y CA -1.150 56.979 58.100 0.048 0.000 1.075 56 Y CB 1.505 39.972 38.460 0.011 0.000 1.214 56 Y HN 0.832 nan 8.280 nan 0.000 0.455 57 D N -0.031 120.484 120.400 0.193 0.000 2.478 57 D HA 0.211 4.851 4.640 -0.000 0.000 0.269 57 D C 1.449 177.804 176.300 0.092 0.000 1.232 57 D CA -0.434 53.640 54.000 0.123 0.000 1.059 57 D CB 0.424 41.292 40.800 0.114 0.000 1.104 57 D HN 0.656 nan 8.370 nan 0.000 0.566 58 G N -0.941 107.894 108.800 0.058 0.000 2.498 58 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 58 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 58 G C 1.007 175.899 174.900 -0.014 0.000 1.119 58 G CA 0.272 45.388 45.100 0.026 0.000 0.766 58 G HN 0.467 nan 8.290 nan 0.000 0.552 59 N N 0.241 118.921 118.700 -0.034 0.000 2.336 59 N HA 0.114 4.853 4.740 -0.000 0.000 0.189 59 N C 1.669 176.960 175.510 -0.365 0.000 1.113 59 N CA 0.840 53.799 53.050 -0.151 0.000 0.858 59 N CB 0.477 38.931 38.487 -0.056 0.000 0.970 59 N HN 0.375 nan 8.380 nan 0.000 0.471 60 G N 0.498 109.178 108.800 -0.201 0.000 2.141 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 60 G C -0.332 174.564 174.900 -0.007 0.000 0.982 60 G CA -0.026 44.987 45.100 -0.145 0.000 0.662 60 G HN 0.531 nan 8.290 nan 0.000 0.527 61 H N -0.631 118.558 119.070 0.199 0.000 2.487 61 H HA 0.576 5.132 4.556 -0.000 0.000 0.333 61 H C 0.986 176.408 175.328 0.155 0.000 1.114 61 H CA -0.923 55.231 56.048 0.177 0.000 1.310 61 H CB 1.096 30.916 29.762 0.096 0.000 1.462 61 H HN 0.170 nan 8.280 nan 0.000 0.516 62 L N 2.809 124.162 121.223 0.217 0.000 2.490 62 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 62 L C -0.277 176.610 176.870 0.029 0.000 1.201 62 L CA -0.240 54.581 54.840 -0.032 0.000 0.869 62 L CB 0.485 42.519 42.059 -0.043 0.000 1.123 62 L HN 0.400 nan 8.230 nan 0.000 0.484 63 V N 5.602 125.507 119.914 -0.015 0.000 2.320 63 V HA 0.180 4.300 4.120 -0.000 0.000 0.265 63 V C 0.969 177.117 176.094 0.090 0.000 1.048 63 V CA -0.219 62.113 62.300 0.055 0.000 0.865 63 V CB 0.684 32.538 31.823 0.051 0.000 1.043 63 V HN 0.701 nan 8.190 nan 0.000 0.474 64 R N 2.352 122.932 120.500 0.134 0.000 2.391 64 R HA 0.118 4.457 4.340 -0.000 0.000 0.249 64 R C 0.119 176.642 176.300 0.371 0.000 0.957 64 R CA 0.206 56.432 56.100 0.211 0.000 1.093 64 R CB 0.118 30.547 30.300 0.215 0.000 1.156 64 R HN 0.838 nan 8.270 nan 0.000 0.526 65 D N -1.088 119.515 120.400 0.338 0.000 2.620 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.260 65 D C -0.064 176.466 176.300 0.384 0.000 1.367 65 D CA -0.402 53.895 54.000 0.496 0.000 0.805 65 D CB -0.006 40.995 40.800 0.334 0.000 1.096 65 D HN -0.056 nan 8.370 nan 0.000 0.488 66 S N -0.169 115.716 115.700 0.308 0.000 2.592 66 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 66 S C -0.332 174.473 174.600 0.343 0.000 1.326 66 S CA -0.792 57.558 58.200 0.250 0.000 1.024 66 S CB 0.914 64.205 63.200 0.152 0.000 0.921 66 S HN 0.245 nan 8.310 nan 0.000 0.527 67 F N 1.324 121.350 119.950 0.127 0.000 2.547 67 F HA 0.717 5.243 4.527 -0.000 0.000 0.316 67 F C -1.851 174.037 175.800 0.146 0.000 1.121 67 F CA -1.190 56.885 58.000 0.124 0.000 0.911 67 F CB 1.116 40.140 39.000 0.040 0.000 1.179 67 F HN 0.523 nan 8.300 nan 0.000 0.443 68 L N 4.871 125.623 121.223 -0.784 0.000 2.370 68 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 68 L C -0.902 175.480 176.870 -0.813 0.000 1.002 68 L CA -0.540 53.920 54.840 -0.633 0.000 0.818 68 L CB 2.276 43.948 42.059 -0.645 0.000 1.325 68 L HN 0.549 nan 8.230 nan 0.000 0.418 69 E N 1.343 121.297 120.200 -0.410 0.000 2.222 69 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 69 E C -1.312 175.142 176.600 -0.243 0.000 0.884 69 E CA -0.823 55.370 56.400 -0.345 0.000 0.764 69 E CB 2.998 32.709 29.700 0.018 0.000 1.169 69 E HN 0.414 nan 8.360 nan 0.000 0.413 70 V N -0.278 119.425 119.914 -0.352 0.000 2.823 70 V HA 0.670 4.789 4.120 -0.000 0.000 0.312 70 V C -1.116 175.051 176.094 0.120 0.000 1.072 70 V CA -0.855 61.379 62.300 -0.111 0.000 0.937 70 V CB 2.151 33.877 31.823 -0.161 0.000 1.013 70 V HN 0.812 nan 8.190 nan 0.000 0.430 71 W N 5.465 126.793 121.300 0.046 0.000 3.042 71 W HA 0.698 5.358 4.660 0.000 0.000 0.337 71 W C -1.541 175.125 176.519 0.245 0.000 1.086 71 W CA -0.459 57.005 57.345 0.199 0.000 1.236 71 W CB 2.175 31.778 29.460 0.239 0.000 1.381 71 W HN 1.036 nan 8.180 nan 0.000 0.472 72 Q N 3.683 123.428 119.800 -0.092 0.000 2.482 72 Q HA 0.737 5.076 4.340 -0.000 0.000 0.286 72 Q C -1.377 174.280 176.000 -0.573 0.000 1.007 72 Q CA -0.959 54.718 55.803 -0.210 0.000 0.801 72 Q CB 1.852 30.524 28.738 -0.110 0.000 1.455 72 Q HN 0.393 nan 8.270 nan 0.000 0.398 73 A N 1.165 123.389 122.820 -0.993 0.000 2.280 73 A HA 0.468 4.788 4.320 -0.000 0.000 0.268 73 A C -0.323 176.950 177.584 -0.519 0.000 1.111 73 A CA 0.181 51.573 52.037 -1.076 0.000 0.814 73 A CB -0.022 18.356 19.000 -1.038 0.000 1.093 73 A HN 0.875 nan 8.150 nan 0.000 0.498 74 D N -0.882 119.222 120.400 -0.493 0.000 2.451 74 D HA 0.433 5.072 4.640 -0.000 0.000 0.259 74 D C 1.046 177.004 176.300 -0.570 0.000 1.201 74 D CA 0.112 53.660 54.000 -0.754 0.000 1.028 74 D CB 0.395 40.818 40.800 -0.629 0.000 1.095 74 D HN 0.475 nan 8.370 nan 0.000 0.539 75 A N -0.029 122.444 122.820 -0.579 0.000 2.032 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 75 A C 1.496 178.907 177.584 -0.288 0.000 1.165 75 A CA 1.262 53.065 52.037 -0.389 0.000 0.645 75 A CB -0.778 18.020 19.000 -0.335 0.000 0.807 75 A HN 0.554 nan 8.150 nan 0.000 0.453 76 N N -0.578 117.959 118.700 -0.272 0.000 2.383 76 N HA 0.157 4.897 4.740 -0.000 0.000 0.192 76 N C 0.988 176.376 175.510 -0.203 0.000 1.141 76 N CA 0.921 53.853 53.050 -0.196 0.000 0.851 76 N CB 0.129 38.526 38.487 -0.150 0.000 0.976 76 N HN 0.628 nan 8.380 nan 0.000 0.465 77 G N 1.036 109.671 108.800 -0.275 0.000 2.225 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 77 G C -0.305 174.419 174.900 -0.293 0.000 1.060 77 G CA 0.008 44.931 45.100 -0.294 0.000 0.833 77 G HN 0.396 nan 8.290 nan 0.000 0.498 78 E N -1.081 118.926 120.200 -0.322 0.000 2.222 78 E HA 0.587 4.936 4.350 -0.000 0.000 0.267 78 E C -0.739 175.680 176.600 -0.302 0.000 0.884 78 E CA -0.973 55.291 56.400 -0.227 0.000 0.764 78 E CB 1.105 30.739 29.700 -0.110 0.000 1.169 78 E HN 0.232 nan 8.360 nan 0.000 0.413 79 Y N 2.137 122.382 120.300 -0.092 0.000 2.383 79 Y HA 0.125 4.675 4.550 -0.000 0.000 0.344 79 Y C 0.096 175.986 175.900 -0.018 0.000 0.986 79 Y CA -0.486 57.523 58.100 -0.153 0.000 1.175 79 Y CB 0.996 39.372 38.460 -0.139 0.000 1.152 79 Y HN 0.227 nan 8.280 nan 0.000 0.511 80 Q N 4.244 124.119 119.800 0.126 0.000 2.566 80 Q HA 0.041 4.381 4.340 -0.000 0.000 0.221 80 Q C 0.529 176.695 176.000 0.277 0.000 1.195 80 Q CA -0.140 55.766 55.803 0.172 0.000 0.967 80 Q CB 0.541 29.380 28.738 0.169 0.000 1.337 80 Q HN 0.835 nan 8.270 nan 0.000 0.553 81 D N 0.417 121.024 120.400 0.344 0.000 2.234 81 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 81 D C 0.246 176.713 176.300 0.277 0.000 0.962 81 D CA 0.164 54.421 54.000 0.429 0.000 0.855 81 D CB 0.267 41.301 40.800 0.390 0.000 0.951 81 D HN 0.261 nan 8.370 nan 0.000 0.500 82 A N 0.900 123.835 122.820 0.192 0.000 2.785 82 A HA 0.120 4.439 4.320 -0.000 0.000 0.294 82 A C -0.603 177.073 177.584 0.152 0.000 1.597 82 A CA -0.454 51.669 52.037 0.143 0.000 1.283 82 A CB -1.434 17.623 19.000 0.095 0.000 1.088 82 A HN 0.310 nan 8.150 nan 0.000 0.568 83 Y N 3.303 123.652 120.300 0.080 0.000 2.632 83 Y HA 0.195 4.745 4.550 -0.000 0.000 0.329 83 Y C 0.365 176.301 175.900 0.060 0.000 1.174 83 Y CA 1.098 59.245 58.100 0.080 0.000 1.469 83 Y CB 0.256 38.757 38.460 0.068 0.000 1.242 83 Y HN 0.709 nan 8.280 nan 0.000 0.540 84 N N 5.734 124.199 118.700 -0.392 0.000 2.452 84 N HA 0.109 4.849 4.740 -0.000 0.000 0.277 84 N C -0.328 174.997 175.510 -0.308 0.000 1.078 84 N CA -0.493 52.441 53.050 -0.192 0.000 0.947 84 N CB 1.242 39.687 38.487 -0.070 0.000 1.655 84 N HN 0.849 nan 8.380 nan 0.000 0.490 85 L N 1.991 123.129 121.223 -0.143 0.000 2.456 85 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 85 L C 1.547 178.383 176.870 -0.057 0.000 1.148 85 L CA 0.981 55.770 54.840 -0.086 0.000 0.825 85 L CB 0.084 42.164 42.059 0.034 0.000 0.937 85 L HN 0.593 nan 8.230 nan 0.000 0.450 86 E N -0.635 119.534 120.200 -0.051 0.000 2.250 86 E HA -0.018 4.331 4.350 -0.000 0.000 0.192 86 E C 0.330 176.914 176.600 -0.027 0.000 0.986 86 E CA -0.250 56.136 56.400 -0.023 0.000 0.849 86 E CB 0.179 29.875 29.700 -0.007 0.000 0.797 86 E HN 0.413 nan 8.360 nan 0.000 0.482 87 N N 0.841 119.506 118.700 -0.059 0.000 2.345 87 N HA -0.071 4.669 4.740 -0.000 0.000 0.243 87 N C 0.514 176.019 175.510 -0.009 0.000 1.246 87 N CA 0.400 53.428 53.050 -0.038 0.000 0.863 87 N CB 0.705 39.142 38.487 -0.085 0.000 1.096 87 N HN 0.091 nan 8.380 nan 0.000 0.446 88 A N 1.208 124.053 122.820 0.043 0.000 2.016 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 88 A C 0.329 178.003 177.584 0.151 0.000 1.162 88 A CA 0.897 52.985 52.037 0.085 0.000 0.662 88 A CB -0.135 18.920 19.000 0.090 0.000 0.812 88 A HN 0.570 nan 8.150 nan 0.000 0.450 89 F N -0.102 119.824 119.950 -0.039 0.000 2.581 89 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 89 F C -1.509 174.259 175.800 -0.054 0.000 1.113 89 F CA -1.319 56.650 58.000 -0.052 0.000 0.935 89 F CB 1.490 40.445 39.000 -0.076 0.000 1.232 89 F HN -0.055 nan 8.300 nan 0.000 0.445 90 N N 3.266 121.406 118.700 -0.933 0.000 2.314 90 N HA 0.205 4.945 4.740 -0.000 0.000 0.294 90 N C -0.163 174.788 175.510 -0.933 0.000 1.029 90 N CA -0.387 52.294 53.050 -0.616 0.000 0.845 90 N CB 2.209 40.446 38.487 -0.417 0.000 1.321 90 N HN 0.583 nan 8.380 nan 0.000 0.481 91 S N 0.742 116.231 115.700 -0.350 0.000 2.481 91 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 91 S C 0.254 174.947 174.600 0.155 0.000 0.996 91 S CA 0.537 58.608 58.200 -0.215 0.000 0.942 91 S CB -0.055 62.927 63.200 -0.363 0.000 0.768 91 S HN 0.532 nan 8.310 nan 0.000 0.520 92 F N 0.664 120.797 119.950 0.304 0.000 2.492 92 F HA 0.685 5.211 4.527 -0.000 0.000 0.327 92 F C 0.237 176.186 175.800 0.248 0.000 1.079 92 F CA -0.352 57.903 58.000 0.424 0.000 0.967 92 F CB 1.397 40.670 39.000 0.454 0.000 1.169 92 F HN 0.009 nan 8.300 nan 0.000 0.472 93 G N 4.228 112.650 108.800 -0.630 0.000 2.649 93 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 93 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 93 G C -1.997 172.444 174.900 -0.765 0.000 1.426 93 G CA -1.140 43.685 45.100 -0.459 0.000 0.794 93 G HN 0.689 nan 8.290 nan 0.000 0.483 94 R N -0.619 119.619 120.500 -0.436 0.000 2.673 94 R HA 0.794 5.134 4.340 -0.000 0.000 0.281 94 R C -1.220 174.630 176.300 -0.750 0.000 0.991 94 R CA -0.745 55.092 56.100 -0.438 0.000 0.896 94 R CB 2.489 32.834 30.300 0.075 0.000 1.201 94 R HN 0.609 nan 8.270 nan 0.000 0.457 95 T N -0.157 113.951 114.554 -0.743 0.000 2.787 95 T HA 0.830 5.180 4.350 -0.000 0.000 0.297 95 T C -1.767 172.796 174.700 -0.229 0.000 1.221 95 T CA -0.368 61.271 62.100 -0.769 0.000 1.006 95 T CB 1.962 70.536 68.868 -0.489 0.000 1.328 95 T HN 0.736 nan 8.240 nan 0.000 0.509 96 A N 0.918 123.804 122.820 0.109 0.000 2.609 96 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 96 A C -0.381 177.382 177.584 0.298 0.000 1.096 96 A CA -0.478 51.756 52.037 0.329 0.000 0.684 96 A CB 1.193 20.598 19.000 0.675 0.000 1.282 96 A HN 1.089 nan 8.150 nan 0.000 0.412 97 T N -0.274 114.445 114.554 0.274 0.000 2.799 97 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 97 T C 0.414 175.134 174.700 0.032 0.000 0.973 97 T CA 0.244 62.467 62.100 0.205 0.000 1.035 97 T CB 0.582 69.585 68.868 0.224 0.000 0.932 97 T HN 1.531 nan 8.240 nan 0.000 0.469 98 T N 1.442 115.992 114.554 -0.006 0.000 2.934 98 T HA 0.088 4.438 4.350 -0.000 0.000 0.306 98 T C 0.680 175.367 174.700 -0.022 0.000 1.042 98 T CA -0.504 61.530 62.100 -0.110 0.000 1.145 98 T CB -0.179 68.674 68.868 -0.025 0.000 0.982 98 T HN 0.435 nan 8.240 nan 0.000 0.544 99 F N 1.497 121.460 119.950 0.022 0.000 2.365 99 F HA 0.026 4.552 4.527 -0.000 0.000 0.300 99 F C 2.022 177.836 175.800 0.023 0.000 1.090 99 F CA 0.428 58.440 58.000 0.020 0.000 1.408 99 F CB -0.698 38.304 39.000 0.004 0.000 1.060 99 F HN 0.710 nan 8.300 nan 0.000 0.534 100 D N 0.398 120.892 120.400 0.157 0.000 2.267 100 D HA 0.015 4.655 4.640 -0.000 0.000 0.258 100 D C 2.255 178.597 176.300 0.070 0.000 1.207 100 D CA 0.839 54.898 54.000 0.100 0.000 0.954 100 D CB -1.056 39.787 40.800 0.071 0.000 0.975 100 D HN 0.095 nan 8.370 nan 0.000 0.371 101 A N 0.165 123.012 122.820 0.045 0.000 1.908 101 A HA 0.159 4.478 4.320 -0.000 0.000 0.218 101 A C 2.046 179.642 177.584 0.020 0.000 1.181 101 A CA 3.060 55.114 52.037 0.027 0.000 0.627 101 A CB -1.310 17.698 19.000 0.012 0.000 0.818 101 A HN 1.089 nan 8.150 nan 0.000 0.445 102 G N -1.123 107.695 108.800 0.030 0.000 2.149 102 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 102 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 102 G C -0.142 174.763 174.900 0.008 0.000 1.018 102 G CA 0.540 45.660 45.100 0.032 0.000 0.728 102 G HN 0.839 nan 8.290 nan 0.000 0.508 103 E N -0.010 120.188 120.200 -0.003 0.000 2.212 103 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 103 E C 0.507 177.104 176.600 -0.005 0.000 0.902 103 E CA -1.407 54.946 56.400 -0.077 0.000 0.779 103 E CB 1.216 30.835 29.700 -0.136 0.000 1.172 103 E HN 0.419 nan 8.360 nan 0.000 0.409 104 W N 2.323 123.611 121.300 -0.019 0.000 2.647 104 W HA 0.671 5.331 4.660 -0.000 0.000 0.353 104 W C -1.056 175.430 176.519 -0.054 0.000 1.080 104 W CA -0.956 56.368 57.345 -0.035 0.000 1.208 104 W CB 0.754 30.183 29.460 -0.051 0.000 1.396 104 W HN 0.553 nan 8.180 nan 0.000 0.573 105 T N 0.095 114.777 114.554 0.213 0.000 2.909 105 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 105 T C -1.751 172.988 174.700 0.065 0.000 1.073 105 T CA -0.740 61.378 62.100 0.031 0.000 0.999 105 T CB 2.256 71.066 68.868 -0.097 0.000 1.098 105 T HN 0.568 nan 8.240 nan 0.000 0.477 106 L N 1.761 122.956 121.223 -0.046 0.000 2.422 106 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 106 L C -1.339 175.362 176.870 -0.281 0.000 0.984 106 L CA -0.497 54.292 54.840 -0.085 0.000 0.819 106 L CB 2.073 44.198 42.059 0.111 0.000 1.330 106 L HN 0.869 nan 8.230 nan 0.000 0.410 107 H N 3.293 122.395 119.070 0.052 0.000 2.638 107 H HA 0.544 5.100 4.556 -0.000 0.000 0.317 107 H C -0.674 174.702 175.328 0.080 0.000 1.006 107 H CA -0.297 55.799 56.048 0.080 0.000 1.222 107 H CB 1.833 31.645 29.762 0.082 0.000 1.419 107 H HN 0.680 nan 8.280 nan 0.000 0.489 108 T N 1.650 116.299 114.554 0.159 0.000 2.598 108 T HA 0.508 4.857 4.350 -0.000 0.000 0.289 108 T C -1.017 173.683 174.700 0.001 0.000 1.056 108 T CA -0.423 61.758 62.100 0.136 0.000 1.088 108 T CB 1.213 70.172 68.868 0.152 0.000 1.519 108 T HN 0.364 nan 8.240 nan 0.000 0.488 109 V N 0.185 120.053 119.914 -0.076 0.000 2.914 109 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 109 V C -0.450 175.508 176.094 -0.227 0.000 1.084 109 V CA -1.162 60.989 62.300 -0.248 0.000 0.963 109 V CB 1.524 33.060 31.823 -0.477 0.000 1.025 109 V HN 0.928 nan 8.190 nan 0.000 0.432 110 K N 4.310 124.545 120.400 -0.274 0.000 2.412 110 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 110 K C -2.267 174.101 176.600 -0.387 0.000 1.046 110 K CA -1.382 54.659 56.287 -0.410 0.000 0.999 110 K CB 0.569 32.780 32.500 -0.483 0.000 0.941 110 K HN 0.703 nan 8.250 nan 0.000 0.474 111 P HA 0.023 nan 4.420 nan 0.000 0.269 111 P C -0.074 177.022 177.300 -0.339 0.000 1.209 111 P CA -0.275 62.609 63.100 -0.360 0.000 0.776 111 P CB 0.935 32.439 31.700 -0.326 0.000 0.876 112 G N 1.519 110.114 108.800 -0.342 0.000 2.616 112 G HA2 0.350 4.309 3.960 -0.000 0.000 0.268 112 G HA3 0.350 4.309 3.960 -0.000 0.000 0.268 112 G C -0.383 174.375 174.900 -0.237 0.000 1.213 112 G CA -0.560 44.381 45.100 -0.264 0.000 0.926 112 G HN 0.370 nan 8.290 nan 0.000 0.523 113 V N -0.144 119.675 119.914 -0.158 0.000 2.732 113 V HA 0.455 4.575 4.120 -0.000 0.000 0.297 113 V C 0.626 176.667 176.094 -0.089 0.000 1.060 113 V CA -0.250 61.991 62.300 -0.098 0.000 1.038 113 V CB 1.069 32.864 31.823 -0.047 0.000 1.003 113 V HN 0.773 nan 8.190 nan 0.000 0.481 114 V N 1.596 121.489 119.914 -0.035 0.000 3.040 114 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 114 V C -0.703 175.425 176.094 0.058 0.000 1.115 114 V CA -1.083 61.224 62.300 0.010 0.000 0.998 114 V CB 2.366 34.212 31.823 0.038 0.000 1.042 114 V HN 0.721 nan 8.190 nan 0.000 0.433 115 N N 3.024 121.755 118.700 0.052 0.000 2.487 115 N HA 0.428 5.168 4.740 -0.000 0.000 0.292 115 N C -0.225 175.314 175.510 0.048 0.000 1.108 115 N CA -0.447 52.630 53.050 0.045 0.000 0.956 115 N CB 1.093 39.596 38.487 0.028 0.000 1.176 115 N HN 1.038 nan 8.380 nan 0.000 0.484 116 N N 0.048 118.767 118.700 0.032 0.000 2.322 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.270 116 N C 0.760 176.275 175.510 0.009 0.000 1.286 116 N CA -0.209 52.848 53.050 0.011 0.000 0.948 116 N CB -0.025 38.459 38.487 -0.006 0.000 1.164 116 N HN 0.428 nan 8.380 nan 0.000 0.551 117 A N -0.578 122.241 122.820 -0.002 0.000 1.972 117 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 117 A C 2.044 179.630 177.584 0.004 0.000 1.169 117 A CA 1.983 54.021 52.037 0.001 0.000 0.635 117 A CB -1.349 17.648 19.000 -0.005 0.000 0.810 117 A HN 0.893 nan 8.150 nan 0.000 0.446 118 A N -1.790 121.031 122.820 0.002 0.000 2.235 118 A HA 0.390 4.709 4.320 -0.000 0.000 0.208 118 A C 1.801 179.389 177.584 0.006 0.000 1.172 118 A CA 1.242 53.281 52.037 0.003 0.000 0.786 118 A CB -0.977 18.023 19.000 0.002 0.000 0.804 118 A HN 1.895 nan 8.150 nan 0.000 0.479 119 G N -1.756 107.049 108.800 0.009 0.000 2.141 119 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 119 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 119 G C 0.087 174.994 174.900 0.011 0.000 0.982 119 G CA 0.128 45.234 45.100 0.011 0.000 0.662 119 G HN 0.828 nan 8.290 nan 0.000 0.527 120 V N 2.041 121.962 119.914 0.012 0.000 2.465 120 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 120 V C -1.567 174.541 176.094 0.023 0.000 1.045 120 V CA -1.709 60.600 62.300 0.014 0.000 0.938 120 V CB 1.565 33.394 31.823 0.010 0.000 0.986 120 V HN 0.159 nan 8.190 nan 0.000 0.467 121 P HA 0.286 nan 4.420 nan 0.000 0.276 121 P C -0.607 176.730 177.300 0.061 0.000 1.230 121 P CA -0.130 62.993 63.100 0.039 0.000 0.776 121 P CB 0.545 32.261 31.700 0.027 0.000 0.888 122 M N 1.853 121.511 119.600 0.097 0.000 2.409 122 M HA 0.540 5.019 4.480 -0.000 0.000 0.329 122 M C 0.660 177.093 176.300 0.222 0.000 1.180 122 M CA -0.888 54.507 55.300 0.159 0.000 1.053 122 M CB 1.540 34.246 32.600 0.176 0.000 1.586 122 M HN 0.296 nan 8.290 nan 0.000 0.461 123 A N 2.493 125.506 122.820 0.322 0.000 2.425 123 A HA 0.430 4.749 4.320 -0.000 0.000 0.242 123 A C -2.425 175.377 177.584 0.364 0.000 1.077 123 A CA -1.156 51.089 52.037 0.346 0.000 0.781 123 A CB -0.804 18.447 19.000 0.418 0.000 1.020 123 A HN 0.448 nan 8.150 nan 0.000 0.494 124 P HA 0.102 nan 4.420 nan 0.000 0.262 124 P C -0.557 176.786 177.300 0.072 0.000 1.182 124 P CA 1.067 64.196 63.100 0.048 0.000 0.761 124 P CB 0.177 31.885 31.700 0.013 0.000 0.795 125 H N 1.623 120.607 119.070 -0.143 0.000 3.042 125 H HA 0.503 5.059 4.556 -0.000 0.000 0.346 125 H C -1.442 173.748 175.328 -0.229 0.000 1.294 125 H CA -1.027 54.771 56.048 -0.417 0.000 1.141 125 H CB 0.765 29.945 29.762 -0.970 0.000 1.872 125 H HN 0.157 nan 8.280 nan 0.000 0.541 126 I N 2.331 122.796 120.570 -0.176 0.000 2.378 126 I HA 0.162 4.331 4.170 -0.000 0.000 0.291 126 I C -0.303 175.839 176.117 0.042 0.000 0.992 126 I CA -0.800 60.457 61.300 -0.071 0.000 1.154 126 I CB 1.486 39.431 38.000 -0.093 0.000 1.315 126 I HN 0.386 nan 8.210 nan 0.000 0.448 127 N N 7.578 126.389 118.700 0.185 0.000 2.488 127 N HA 0.510 5.249 4.740 -0.000 0.000 0.274 127 N C -0.683 174.958 175.510 0.218 0.000 1.111 127 N CA -0.042 53.155 53.050 0.246 0.000 0.974 127 N CB 2.101 40.791 38.487 0.339 0.000 1.089 127 N HN 0.437 nan 8.380 nan 0.000 0.465 128 I N 0.654 121.360 120.570 0.227 0.000 2.689 128 I HA 0.234 4.404 4.170 -0.000 0.000 0.299 128 I C -0.218 176.025 176.117 0.210 0.000 1.059 128 I CA -0.589 60.801 61.300 0.150 0.000 1.055 128 I CB 1.999 40.059 38.000 0.100 0.000 1.243 128 I HN 0.239 nan 8.210 nan 0.000 0.425 129 S N 5.404 121.165 115.700 0.101 0.000 2.519 129 S HA 0.600 5.070 4.470 -0.000 0.000 0.309 129 S C -0.948 173.515 174.600 -0.229 0.000 1.100 129 S CA -0.450 57.742 58.200 -0.013 0.000 1.059 129 S CB 1.785 65.032 63.200 0.078 0.000 1.008 129 S HN 0.386 nan 8.310 nan 0.000 0.478 130 L N 4.041 125.026 121.223 -0.397 0.000 2.322 130 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 130 L C -1.840 174.729 176.870 -0.501 0.000 1.014 130 L CA -0.181 54.466 54.840 -0.321 0.000 0.815 130 L CB 0.432 42.376 42.059 -0.192 0.000 1.247 130 L HN 0.546 nan 8.230 nan 0.000 0.421 131 F N 4.138 124.105 119.950 0.028 0.000 2.576 131 F HA 0.939 5.466 4.527 -0.001 0.000 0.313 131 F C 0.199 176.041 175.800 0.070 0.000 1.078 131 F CA -0.121 57.926 58.000 0.078 0.000 0.921 131 F CB 2.104 41.213 39.000 0.182 0.000 1.232 131 F HN 0.762 nan 8.300 nan 0.000 0.459 132 A N 1.639 124.587 122.820 0.213 0.000 2.489 132 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 132 A C -1.219 176.399 177.584 0.055 0.000 1.004 132 A CA -1.255 50.854 52.037 0.120 0.000 0.626 132 A CB 1.131 20.186 19.000 0.091 0.000 1.345 132 A HN 0.890 nan 8.150 nan 0.000 0.447 133 R N 0.408 120.918 120.500 0.017 0.000 2.570 133 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 133 R C 0.906 177.203 176.300 -0.005 0.000 1.039 133 R CA 0.880 56.969 56.100 -0.018 0.000 1.065 133 R CB 0.275 30.539 30.300 -0.060 0.000 0.964 133 R HN 2.571 nan 8.270 nan 0.000 0.428 134 G N 2.643 111.436 108.800 -0.011 0.000 2.217 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 134 G C 0.092 174.979 174.900 -0.021 0.000 0.990 134 G CA 0.108 45.200 45.100 -0.012 0.000 0.627 134 G HN 0.592 nan 8.290 nan 0.000 0.522 135 I N 2.152 122.711 120.570 -0.019 0.000 2.371 135 I HA 0.245 4.415 4.170 -0.000 0.000 0.282 135 I C 1.006 177.111 176.117 -0.021 0.000 1.031 135 I CA -0.972 60.301 61.300 -0.045 0.000 1.180 135 I CB 1.120 39.080 38.000 -0.068 0.000 1.336 135 I HN -0.034 nan 8.210 nan 0.000 0.467 136 N N 5.413 124.092 118.700 -0.035 0.000 2.120 136 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 136 N C 0.410 175.918 175.510 -0.004 0.000 1.024 136 N CA 1.417 54.457 53.050 -0.016 0.000 0.852 136 N CB 0.627 39.099 38.487 -0.026 0.000 1.003 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 I N 1.803 122.338 120.570 -0.059 0.000 2.533 137 I HA 0.079 4.248 4.170 -0.000 0.000 0.290 137 I C -0.263 175.719 176.117 -0.226 0.000 1.056 137 I CA -0.892 60.359 61.300 -0.081 0.000 1.057 137 I CB 1.423 39.341 38.000 -0.136 0.000 1.240 137 I HN 0.140 nan 8.210 nan 0.000 0.423 138 H N 6.722 125.605 119.070 -0.311 0.000 2.998 138 H HA 0.144 4.700 4.556 -0.000 0.000 0.353 138 H C -1.322 173.601 175.328 -0.675 0.000 1.099 138 H CA -0.114 55.544 56.048 -0.649 0.000 1.393 138 H CB 0.368 29.356 29.762 -1.290 0.000 1.343 138 H HN 0.482 nan 8.280 nan 0.000 0.609 139 L N 2.971 123.797 121.223 -0.662 0.000 2.309 139 L HA 0.250 4.590 4.340 -0.000 0.000 0.282 139 L C 0.361 176.974 176.870 -0.428 0.000 1.036 139 L CA -0.678 53.757 54.840 -0.676 0.000 0.806 139 L CB 1.039 42.490 42.059 -1.013 0.000 1.220 139 L HN 0.564 nan 8.230 nan 0.000 0.429 140 H N 1.205 120.243 119.070 -0.053 0.000 2.457 140 H HA 0.559 5.115 4.556 -0.001 0.000 0.335 140 H C -0.414 175.185 175.328 0.452 0.000 1.115 140 H CA -0.189 55.995 56.048 0.227 0.000 1.219 140 H CB 2.314 32.254 29.762 0.296 0.000 1.471 140 H HN 0.529 nan 8.280 nan 0.000 0.491 141 T N 1.863 116.787 114.554 0.616 0.000 2.739 141 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 141 T C -1.079 173.928 174.700 0.511 0.000 1.389 141 T CA -0.775 61.636 62.100 0.518 0.000 1.001 141 T CB 1.716 70.819 68.868 0.391 0.000 1.436 141 T HN 0.616 nan 8.240 nan 0.000 0.500 142 R N 1.038 121.812 120.500 0.457 0.000 2.686 142 R HA 0.625 4.965 4.340 -0.000 0.000 0.283 142 R C -1.244 175.004 176.300 -0.086 0.000 0.978 142 R CA -0.840 55.381 56.100 0.202 0.000 0.897 142 R CB 2.169 32.567 30.300 0.163 0.000 1.192 142 R HN 0.529 nan 8.270 nan 0.000 0.457 143 L N 3.144 124.113 121.223 -0.423 0.000 2.282 143 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 143 L C -1.440 174.970 176.870 -0.766 0.000 1.033 143 L CA -0.498 53.780 54.840 -0.936 0.000 0.807 143 L CB 0.536 41.980 42.059 -1.025 0.000 1.209 143 L HN 0.569 nan 8.230 nan 0.000 0.423 144 Y N 3.492 123.402 120.300 -0.650 0.000 2.621 144 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 144 Y C -0.674 174.799 175.900 -0.712 0.000 1.074 144 Y CA -0.409 57.400 58.100 -0.486 0.000 1.149 144 Y CB 1.788 40.162 38.460 -0.143 0.000 1.302 144 Y HN 0.358 nan 8.280 nan 0.000 0.501 145 F N 0.934 120.905 119.950 0.034 0.000 2.458 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.336 145 F C 0.996 176.852 175.800 0.093 0.000 1.114 145 F CA -1.170 56.799 58.000 -0.053 0.000 0.987 145 F CB 1.078 39.923 39.000 -0.259 0.000 1.130 145 F HN 0.569 nan 8.300 nan 0.000 0.458 146 D N 0.460 121.048 120.400 0.313 0.000 2.182 146 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 146 D C 0.937 177.362 176.300 0.209 0.000 0.986 146 D CA 1.406 55.543 54.000 0.227 0.000 0.847 146 D CB -0.626 40.292 40.800 0.197 0.000 0.942 146 D HN 0.591 nan 8.370 nan 0.000 0.467 147 D N -0.127 120.438 120.400 0.274 0.000 2.344 147 D HA -0.055 4.584 4.640 -0.000 0.000 0.242 147 D C 0.245 176.631 176.300 0.144 0.000 1.159 147 D CA 0.022 54.137 54.000 0.191 0.000 0.859 147 D CB -0.205 40.718 40.800 0.206 0.000 0.925 147 D HN 0.189 nan 8.370 nan 0.000 0.510 148 E N -0.298 119.993 120.200 0.152 0.000 2.968 148 E HA 0.270 4.620 4.350 -0.000 0.000 0.202 148 E C 1.255 177.911 176.600 0.093 0.000 0.979 148 E CA -0.090 56.380 56.400 0.117 0.000 1.192 148 E CB 0.890 30.684 29.700 0.156 0.000 1.059 148 E HN 0.268 nan 8.360 nan 0.000 0.470 149 A N 1.043 123.909 122.820 0.077 0.000 1.915 149 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 149 A C 2.168 179.771 177.584 0.031 0.000 1.198 149 A CA 2.043 54.109 52.037 0.047 0.000 0.647 149 A CB -0.394 18.630 19.000 0.040 0.000 0.825 149 A HN 0.271 nan 8.150 nan 0.000 0.456 150 Q N -1.200 118.618 119.800 0.031 0.000 2.045 150 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 150 Q C 2.460 178.473 176.000 0.023 0.000 0.991 150 Q CA 1.975 57.791 55.803 0.022 0.000 0.851 150 Q CB -0.396 28.354 28.738 0.020 0.000 0.911 150 Q HN 0.716 nan 8.270 nan 0.000 0.418 151 A N 1.001 123.844 122.820 0.038 0.000 1.902 151 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 151 A C 1.729 179.339 177.584 0.042 0.000 1.181 151 A CA 1.699 53.766 52.037 0.050 0.000 0.623 151 A CB -0.692 18.354 19.000 0.077 0.000 0.818 151 A HN 0.388 nan 8.150 nan 0.000 0.443 152 N N 0.739 119.458 118.700 0.032 0.000 2.094 152 N HA -0.167 4.572 4.740 -0.000 0.000 0.191 152 N C 1.819 177.282 175.510 -0.077 0.000 1.023 152 N CA 1.680 54.699 53.050 -0.052 0.000 0.857 152 N CB -0.659 37.785 38.487 -0.071 0.000 1.013 152 N HN 0.496 nan 8.380 nan 0.000 0.426 153 A N 1.235 124.034 122.820 -0.034 0.000 1.972 153 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 153 A C 1.910 179.478 177.584 -0.027 0.000 1.169 153 A CA 1.283 53.301 52.037 -0.032 0.000 0.635 153 A CB -0.071 18.920 19.000 -0.015 0.000 0.810 153 A HN 0.107 nan 8.150 nan 0.000 0.446 154 K N -0.949 119.443 120.400 -0.014 0.000 2.393 154 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 154 K C 0.451 177.049 176.600 -0.003 0.000 1.026 154 K CA -0.060 56.224 56.287 -0.005 0.000 1.064 154 K CB -1.153 31.352 32.500 0.008 0.000 0.833 154 K HN 0.425 nan 8.250 nan 0.000 0.521 155 C N 4.799 124.090 119.300 -0.014 0.000 2.592 155 C HA 0.055 4.514 4.460 -0.000 0.000 0.408 155 C C -0.777 174.203 174.990 -0.016 0.000 1.436 155 C CA -1.444 57.574 59.018 -0.000 0.000 1.595 155 C CB 0.287 28.009 27.740 -0.029 0.000 2.487 155 C HN 0.288 nan 8.230 nan 0.000 0.610 156 P HA -0.078 nan 4.420 nan 0.000 0.223 156 P C 1.421 178.707 177.300 -0.022 0.000 1.151 156 P CA 1.295 64.389 63.100 -0.011 0.000 0.787 156 P CB 0.071 31.767 31.700 -0.008 0.000 0.788 157 V N -0.161 119.736 119.914 -0.029 0.000 2.300 157 V HA -0.131 3.988 4.120 -0.000 0.000 0.241 157 V C 2.561 178.653 176.094 -0.004 0.000 1.034 157 V CA 1.056 63.324 62.300 -0.053 0.000 1.021 157 V CB -1.265 30.478 31.823 -0.133 0.000 0.662 157 V HN -0.015 nan 8.190 nan 0.000 0.458 158 L N 0.916 122.113 121.223 -0.044 0.000 2.079 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 158 L C 2.159 179.005 176.870 -0.039 0.000 1.081 158 L CA 1.809 56.594 54.840 -0.092 0.000 0.752 158 L CB -1.074 40.765 42.059 -0.367 0.000 0.896 158 L HN 0.352 nan 8.230 nan 0.000 0.433 159 N N -0.763 117.915 118.700 -0.037 0.000 2.453 159 N HA -0.112 4.627 4.740 -0.000 0.000 0.183 159 N C 1.771 177.284 175.510 0.005 0.000 1.041 159 N CA 0.806 53.845 53.050 -0.019 0.000 0.900 159 N CB -0.032 38.443 38.487 -0.020 0.000 0.961 159 N HN 0.403 nan 8.380 nan 0.000 0.443 160 L N 0.772 122.008 121.223 0.022 0.000 2.395 160 L HA 0.094 4.433 4.340 -0.000 0.000 0.218 160 L C 0.537 177.444 176.870 0.063 0.000 1.130 160 L CA 0.276 55.141 54.840 0.043 0.000 0.826 160 L CB -0.002 42.087 42.059 0.049 0.000 0.941 160 L HN 0.010 nan 8.230 nan 0.000 0.451 161 I N 0.166 120.776 120.570 0.067 0.000 2.421 161 I HA -0.038 4.131 4.170 -0.000 0.000 0.291 161 I C 1.375 177.505 176.117 0.022 0.000 1.089 161 I CA -0.053 61.281 61.300 0.056 0.000 1.354 161 I CB 0.796 38.826 38.000 0.050 0.000 1.413 161 I HN 0.167 nan 8.210 nan 0.000 0.513 162 E N 4.448 124.661 120.200 0.021 0.000 2.055 162 E HA -0.218 4.131 4.350 -0.000 0.000 0.209 162 E C 0.311 176.912 176.600 0.001 0.000 1.036 162 E CA 1.394 57.800 56.400 0.010 0.000 0.849 162 E CB 0.078 29.783 29.700 0.010 0.000 0.767 162 E HN 0.587 nan 8.360 nan 0.000 0.461 163 Q N 0.198 119.996 119.800 -0.005 0.000 2.322 163 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 163 Q C -1.946 174.045 176.000 -0.016 0.000 0.960 163 Q CA -1.626 54.170 55.803 -0.011 0.000 0.934 163 Q CB 1.142 29.871 28.738 -0.015 0.000 1.200 163 Q HN 0.040 nan 8.270 nan 0.000 0.435 164 P HA -0.232 nan 4.420 nan 0.000 0.217 164 P C 0.748 178.034 177.300 -0.023 0.000 1.148 164 P CA 1.500 64.588 63.100 -0.020 0.000 0.834 164 P CB 0.480 32.170 31.700 -0.017 0.000 0.783 165 Q N -0.884 118.903 119.800 -0.022 0.000 2.124 165 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 165 Q C 2.102 178.083 176.000 -0.032 0.000 0.977 165 Q CA 1.307 57.095 55.803 -0.024 0.000 0.850 165 Q CB -0.740 27.984 28.738 -0.024 0.000 0.901 165 Q HN 0.306 nan 8.270 nan 0.000 0.429 166 R N 0.410 120.888 120.500 -0.037 0.000 2.115 166 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 166 R C 2.153 178.422 176.300 -0.051 0.000 1.111 166 R CA 0.944 57.012 56.100 -0.053 0.000 0.976 166 R CB -0.162 30.103 30.300 -0.059 0.000 0.870 166 R HN 0.261 nan 8.270 nan 0.000 0.445 167 R N 0.871 121.349 120.500 -0.038 0.000 2.120 167 R HA -0.129 4.210 4.340 -0.000 0.000 0.234 167 R C 1.930 178.212 176.300 -0.030 0.000 1.123 167 R CA 1.274 57.350 56.100 -0.041 0.000 0.975 167 R CB -0.131 30.136 30.300 -0.055 0.000 0.866 167 R HN 0.341 nan 8.270 nan 0.000 0.446 168 E N -0.148 120.041 120.200 -0.019 0.000 2.204 168 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 168 E C 1.940 178.562 176.600 0.036 0.000 0.990 168 E CA 1.658 58.061 56.400 0.005 0.000 0.821 168 E CB -0.053 29.648 29.700 0.000 0.000 0.750 168 E HN 0.458 nan 8.360 nan 0.000 0.477 169 T N -0.739 113.823 114.554 0.013 0.000 2.929 169 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 169 T C 1.669 176.465 174.700 0.161 0.000 1.085 169 T CA 0.723 62.835 62.100 0.019 0.000 1.125 169 T CB -0.171 68.651 68.868 -0.077 0.000 0.874 169 T HN 0.112 nan 8.240 nan 0.000 0.494 170 L N -0.068 121.257 121.223 0.169 0.000 2.591 170 L HA 0.400 4.740 4.340 -0.000 0.000 0.228 170 L C 0.158 177.163 176.870 0.225 0.000 1.133 170 L CA -0.045 54.969 54.840 0.292 0.000 0.880 170 L CB -0.256 41.941 42.059 0.231 0.000 1.033 170 L HN 0.284 nan 8.230 nan 0.000 0.450 171 I N 0.507 121.192 120.570 0.192 0.000 2.321 171 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 171 I C 0.616 176.840 176.117 0.178 0.000 0.998 171 I CA -0.096 61.275 61.300 0.118 0.000 1.227 171 I CB 1.468 39.518 38.000 0.083 0.000 1.368 171 I HN -0.092 nan 8.210 nan 0.000 0.466 172 A N 5.066 127.920 122.820 0.057 0.000 2.363 172 A HA 0.669 4.989 4.320 -0.000 0.000 0.270 172 A C 0.327 178.073 177.584 0.271 0.000 1.121 172 A CA -0.568 51.578 52.037 0.180 0.000 0.800 172 A CB 0.201 19.190 19.000 -0.017 0.000 1.052 172 A HN 0.711 nan 8.150 nan 0.000 0.493 173 K N 2.880 123.434 120.400 0.256 0.000 2.262 173 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 173 K C 0.251 176.965 176.600 0.191 0.000 1.066 173 K CA -0.483 55.925 56.287 0.201 0.000 0.901 173 K CB 0.273 32.846 32.500 0.121 0.000 1.089 173 K HN 0.909 nan 8.250 nan 0.000 0.476 174 R N 1.512 122.106 120.500 0.157 0.000 2.590 174 R HA 0.375 4.715 4.340 -0.000 0.000 0.274 174 R C 0.225 176.442 176.300 -0.138 0.000 1.061 174 R CA 0.661 56.648 56.100 -0.187 0.000 1.081 174 R CB -0.128 30.001 30.300 -0.285 0.000 0.984 174 R HN 1.007 nan 8.270 nan 0.000 0.448 175 C N 0.610 119.790 119.300 -0.200 0.000 3.221 175 C HA 0.726 5.186 4.460 -0.000 0.000 0.371 175 C C -0.951 173.959 174.990 -0.133 0.000 2.951 175 C CA -0.885 58.065 59.018 -0.114 0.000 1.273 175 C CB 1.334 29.040 27.740 -0.057 0.000 3.371 175 C HN 0.925 nan 8.230 nan 0.000 0.457 176 E N -0.412 119.740 120.200 -0.079 0.000 2.335 176 E HA 0.646 4.996 4.350 -0.000 0.000 0.280 176 E C -2.087 174.491 176.600 -0.036 0.000 0.918 176 E CA -0.390 55.973 56.400 -0.062 0.000 0.765 176 E CB 2.361 32.028 29.700 -0.054 0.000 1.218 176 E HN 0.661 nan 8.360 nan 0.000 0.425 177 V N 4.675 124.575 119.914 -0.023 0.000 2.443 177 V HA 0.265 4.385 4.120 -0.000 0.000 0.293 177 V C -0.751 175.346 176.094 0.005 0.000 1.021 177 V CA -0.583 61.712 62.300 -0.008 0.000 0.848 177 V CB 1.609 33.428 31.823 -0.008 0.000 0.998 177 V HN 0.954 nan 8.190 nan 0.000 0.424 178 D N 3.974 124.376 120.400 0.004 0.000 2.723 178 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 178 D C 1.283 177.586 176.300 0.005 0.000 1.138 178 D CA 1.254 55.259 54.000 0.008 0.000 0.676 178 D CB -1.116 39.696 40.800 0.019 0.000 1.069 178 D HN 1.406 nan 8.370 nan 0.000 0.430 179 G N 0.058 108.856 108.800 -0.003 0.000 2.212 179 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 179 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 179 G C 0.315 175.211 174.900 -0.007 0.000 1.002 179 G CA 1.368 46.463 45.100 -0.008 0.000 0.729 179 G HN 0.748 nan 8.290 nan 0.000 0.517 180 K N 0.446 120.845 120.400 -0.000 0.000 2.110 180 K HA 0.627 4.946 4.320 -0.000 0.000 0.263 180 K C 0.394 176.987 176.600 -0.011 0.000 0.975 180 K CA -0.274 56.020 56.287 0.011 0.000 0.895 180 K CB 0.884 33.408 32.500 0.040 0.000 1.060 180 K HN -0.021 nan 8.250 nan 0.000 0.448 181 T N 2.581 117.129 114.554 -0.011 0.000 2.817 181 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 181 T C -0.414 174.257 174.700 -0.048 0.000 0.958 181 T CA 0.002 62.063 62.100 -0.065 0.000 1.157 181 T CB 0.484 69.327 68.868 -0.043 0.000 0.898 181 T HN 0.660 nan 8.240 nan 0.000 0.536 182 A N 3.516 126.250 122.820 -0.143 0.000 2.469 182 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 182 A C -1.731 175.750 177.584 -0.171 0.000 1.098 182 A CA -0.891 51.112 52.037 -0.056 0.000 0.737 182 A CB 1.375 20.361 19.000 -0.023 0.000 1.312 182 A HN 0.746 nan 8.150 nan 0.000 0.414 183 Y N -0.180 120.165 120.300 0.074 0.000 2.421 183 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 183 Y C 0.190 176.123 175.900 0.055 0.000 0.996 183 Y CA -0.466 57.697 58.100 0.105 0.000 1.046 183 Y CB 2.064 40.644 38.460 0.201 0.000 1.226 183 Y HN 0.794 nan 8.280 nan 0.000 0.445 184 R N 3.298 123.920 120.500 0.203 0.000 2.294 184 R HA 0.573 4.913 4.340 -0.000 0.000 0.319 184 R C -2.051 174.393 176.300 0.240 0.000 0.984 184 R CA -0.488 55.677 56.100 0.109 0.000 0.861 184 R CB 0.665 30.994 30.300 0.047 0.000 1.104 184 R HN 0.637 nan 8.270 nan 0.000 0.451 185 F N 4.529 124.496 119.950 0.028 0.000 2.716 185 F HA 0.361 4.888 4.527 -0.000 0.000 0.354 185 F C -1.379 174.528 175.800 0.178 0.000 1.168 185 F CA -1.036 57.036 58.000 0.122 0.000 1.045 185 F CB 1.193 40.301 39.000 0.180 0.000 1.311 185 F HN 0.524 nan 8.300 nan 0.000 0.477 186 D N 6.432 126.711 120.400 -0.201 0.000 2.177 186 D HA 0.447 5.087 4.640 -0.000 0.000 0.247 186 D C -0.140 175.954 176.300 -0.344 0.000 1.063 186 D CA 0.116 54.042 54.000 -0.123 0.000 0.867 186 D CB 2.339 43.191 40.800 0.088 0.000 1.168 186 D HN 0.418 nan 8.370 nan 0.000 0.445 187 I N 2.047 122.542 120.570 -0.124 0.000 2.404 187 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 187 I C 0.304 176.483 176.117 0.104 0.000 0.992 187 I CA -0.726 60.513 61.300 -0.102 0.000 1.149 187 I CB 1.272 39.275 38.000 0.005 0.000 1.315 187 I HN -0.029 nan 8.210 nan 0.000 0.446 188 R N 6.562 127.100 120.500 0.063 0.000 2.320 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.319 188 R C 0.618 177.011 176.300 0.155 0.000 0.969 188 R CA -0.516 55.654 56.100 0.117 0.000 0.857 188 R CB 1.476 31.784 30.300 0.014 0.000 1.160 188 R HN 0.675 nan 8.270 nan 0.000 0.491 189 I N 0.743 121.444 120.570 0.218 0.000 2.208 189 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 189 I C 1.071 177.322 176.117 0.223 0.000 1.097 189 I CA 1.589 63.052 61.300 0.272 0.000 1.363 189 I CB 0.040 38.112 38.000 0.121 0.000 1.051 189 I HN 0.519 nan 8.210 nan 0.000 0.413 190 Q N -0.521 119.352 119.800 0.122 0.000 2.418 190 Q HA 0.474 4.814 4.340 -0.000 0.000 0.282 190 Q C -0.325 175.693 176.000 0.031 0.000 1.044 190 Q CA 0.066 55.913 55.803 0.073 0.000 0.813 190 Q CB 2.304 31.075 28.738 0.054 0.000 1.428 190 Q HN 0.328 nan 8.270 nan 0.000 0.402 191 G N 1.993 110.800 108.800 0.011 0.000 2.527 191 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 191 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 191 G C -0.740 174.143 174.900 -0.029 0.000 1.291 191 G CA -0.133 44.960 45.100 -0.012 0.000 0.904 191 G HN 0.714 nan 8.290 nan 0.000 0.577 192 E N 1.626 121.800 120.200 -0.043 0.000 2.729 192 E HA 0.328 4.678 4.350 -0.000 0.000 0.246 192 E C 1.370 177.930 176.600 -0.066 0.000 0.984 192 E CA 1.396 57.763 56.400 -0.055 0.000 0.951 192 E CB -0.669 28.992 29.700 -0.065 0.000 0.914 192 E HN 2.323 nan 8.360 nan 0.000 0.509 193 G N 4.132 112.894 108.800 -0.063 0.000 2.221 193 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 193 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 193 G C 0.070 174.919 174.900 -0.086 0.000 1.041 193 G CA 0.499 45.554 45.100 -0.074 0.000 0.807 193 G HN 0.681 nan 8.290 nan 0.000 0.502 194 E N 0.792 120.945 120.200 -0.077 0.000 2.480 194 E HA 0.249 4.599 4.350 -0.000 0.000 0.258 194 E C 0.790 177.271 176.600 -0.199 0.000 0.984 194 E CA 0.284 56.632 56.400 -0.087 0.000 0.930 194 E CB 0.243 29.914 29.700 -0.049 0.000 0.936 194 E HN 0.257 nan 8.360 nan 0.000 0.466 195 T N 3.206 117.576 114.554 -0.306 0.000 2.940 195 T HA 0.040 4.390 4.350 -0.000 0.000 0.309 195 T C 0.004 174.172 174.700 -0.885 0.000 1.056 195 T CA -0.584 61.200 62.100 -0.525 0.000 1.137 195 T CB 0.862 69.370 68.868 -0.600 0.000 0.976 195 T HN 0.260 nan 8.240 nan 0.000 0.547 196 V N 4.178 123.702 119.914 -0.649 0.000 2.655 196 V HA 0.232 4.351 4.120 -0.000 0.000 0.300 196 V C -0.332 175.168 176.094 -0.990 0.000 1.044 196 V CA 0.290 62.196 62.300 -0.657 0.000 1.095 196 V CB -0.271 31.273 31.823 -0.464 0.000 0.952 196 V HN 0.620 nan 8.190 nan 0.000 0.485 197 F N 4.464 124.192 119.950 -0.370 0.000 2.540 197 F HA 0.692 5.219 4.527 -0.000 0.000 0.317 197 F C -0.272 175.364 175.800 -0.272 0.000 1.104 197 F CA -1.011 56.810 58.000 -0.298 0.000 0.913 197 F CB 1.405 40.326 39.000 -0.131 0.000 1.170 197 F HN 0.236 nan 8.300 nan 0.000 0.450 198 F N 0.642 120.788 119.950 0.327 0.000 2.497 198 F HA 0.518 5.045 4.527 -0.001 0.000 0.331 198 F C -0.185 175.691 175.800 0.126 0.000 1.060 198 F CA -1.021 57.124 58.000 0.241 0.000 0.989 198 F CB 1.233 40.437 39.000 0.341 0.000 1.245 198 F HN 0.287 nan 8.300 nan 0.000 0.486 199 D N 0.852 121.436 120.400 0.306 0.000 2.787 199 D HA 0.568 5.208 4.640 -0.000 0.000 0.246 199 D C -1.246 175.097 176.300 0.071 0.000 1.150 199 D CA -0.217 53.799 54.000 0.027 0.000 0.864 199 D CB 1.123 41.943 40.800 0.034 0.000 1.481 199 D HN 0.273 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.948 119.950 -0.003 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 200 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574