REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pcb_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.279 121.850 120.570 0.002 0.000 2.496 2 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 2 I C 0.389 176.507 176.117 0.002 0.000 1.080 2 I CA 0.160 61.461 61.300 0.002 0.000 1.404 2 I CB 0.255 38.257 38.000 0.002 0.000 1.403 2 I HN 0.272 nan 8.210 nan 0.000 0.539 3 E N 5.618 125.819 120.200 0.001 0.000 2.187 3 E HA 0.466 4.816 4.350 -0.001 0.000 0.268 3 E C -0.641 175.959 176.600 0.001 0.000 0.896 3 E CA -0.890 55.511 56.400 0.001 0.000 0.766 3 E CB 2.659 32.360 29.700 0.001 0.000 1.142 3 E HN 0.218 nan 8.360 nan 0.000 0.408 4 L N 1.402 122.626 121.223 0.001 0.000 2.544 4 L HA 0.419 4.759 4.340 -0.001 0.000 0.256 4 L C 0.413 177.283 176.870 0.001 0.000 1.097 4 L CA -0.764 54.077 54.840 0.001 0.000 0.812 4 L CB 0.249 42.309 42.059 0.002 0.000 1.440 4 L HN 0.443 nan 8.230 nan 0.000 0.496 5 L N 2.416 123.639 121.223 0.001 0.000 2.456 5 L HA 0.204 4.544 4.340 -0.001 0.000 0.272 5 L C -1.787 175.084 176.870 0.001 0.000 1.189 5 L CA -1.524 53.316 54.840 0.000 0.000 0.846 5 L CB 0.073 42.132 42.059 -0.000 0.000 1.111 5 L HN 0.482 nan 8.230 nan 0.000 0.475 6 P HA 0.116 nan 4.420 nan 0.000 0.279 6 P C -0.695 176.606 177.300 0.002 0.000 1.239 6 P CA -0.525 62.575 63.100 0.001 0.000 0.789 6 P CB 0.835 32.535 31.700 0.000 0.000 0.933 7 E N 1.050 121.252 120.200 0.004 0.000 2.392 7 E HA 0.077 4.427 4.350 -0.001 0.000 0.264 7 E C -0.420 176.184 176.600 0.007 0.000 1.024 7 E CA -0.232 56.172 56.400 0.007 0.000 0.903 7 E CB 0.404 30.110 29.700 0.011 0.000 0.963 7 E HN 0.338 nan 8.360 nan 0.000 0.432 8 T N 6.186 120.745 114.554 0.009 0.000 2.902 8 T HA 0.107 4.457 4.350 -0.001 0.000 0.301 8 T C -2.179 172.530 174.700 0.015 0.000 1.012 8 T CA -0.943 61.162 62.100 0.009 0.000 1.151 8 T CB 0.402 69.274 68.868 0.007 0.000 0.946 8 T HN 0.398 nan 8.240 nan 0.000 0.542 9 P HA 0.212 nan 4.420 nan 0.000 0.271 9 P C -0.118 177.197 177.300 0.025 0.000 1.216 9 P CA -0.405 62.703 63.100 0.014 0.000 0.776 9 P CB 0.546 32.249 31.700 0.006 0.000 0.881 10 S N 2.066 117.787 115.700 0.035 0.000 2.593 10 S HA 0.219 4.689 4.470 -0.001 0.000 0.269 10 S C -0.462 174.161 174.600 0.040 0.000 1.334 10 S CA -0.268 57.968 58.200 0.060 0.000 1.015 10 S CB -0.083 63.167 63.200 0.083 0.000 0.912 10 S HN 0.340 nan 8.310 nan 0.000 0.541 11 Q N 1.140 120.971 119.800 0.051 0.000 2.418 11 Q HA 0.249 4.588 4.340 -0.001 0.000 0.282 11 Q C -0.579 175.452 176.000 0.052 0.000 1.044 11 Q CA -0.632 55.191 55.803 0.033 0.000 0.813 11 Q CB 1.491 30.239 28.738 0.016 0.000 1.428 11 Q HN 0.778 nan 8.270 nan 0.000 0.402 12 T N 0.023 114.597 114.554 0.034 0.000 2.937 12 T HA 0.176 4.526 4.350 -0.001 0.000 0.316 12 T C 1.235 175.953 174.700 0.030 0.000 1.079 12 T CA 0.810 62.934 62.100 0.041 0.000 1.131 12 T CB 0.540 69.412 68.868 0.008 0.000 1.000 12 T HN 0.631 nan 8.240 nan 0.000 0.549 13 A N 3.588 126.438 122.820 0.050 0.000 1.969 13 A HA 0.447 4.767 4.320 -0.001 0.000 0.218 13 A C 1.478 179.022 177.584 -0.067 0.000 1.169 13 A CA 1.151 53.174 52.037 -0.024 0.000 0.635 13 A CB -1.419 17.570 19.000 -0.017 0.000 0.810 13 A HN 2.040 nan 8.150 nan 0.000 0.445 14 G N -1.851 106.913 108.800 -0.060 0.000 2.746 14 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.685 14 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.685 14 G C -1.380 173.400 174.900 -0.201 0.000 1.350 14 G CA -0.205 44.826 45.100 -0.114 0.000 0.837 14 G HN 0.178 nan 8.290 nan 0.000 0.564 15 P HA -0.013 nan 4.420 nan 0.000 0.223 15 P C 0.717 177.667 177.300 -0.584 0.000 1.151 15 P CA 1.483 64.265 63.100 -0.530 0.000 0.787 15 P CB -0.031 31.202 31.700 -0.778 0.000 0.788 16 Y N -1.324 118.944 120.300 -0.054 0.000 2.625 16 Y HA 0.177 4.726 4.550 -0.001 0.000 0.285 16 Y C 2.139 177.977 175.900 -0.103 0.000 1.168 16 Y CA -0.815 57.260 58.100 -0.041 0.000 1.250 16 Y CB -1.071 37.371 38.460 -0.031 0.000 1.130 16 Y HN -0.227 nan 8.280 nan 0.000 0.526 17 V N 0.039 119.858 119.914 -0.158 0.000 2.688 17 V HA -0.342 3.778 4.120 -0.001 0.000 0.256 17 V C 1.759 177.680 176.094 -0.289 0.000 1.084 17 V CA 2.261 64.386 62.300 -0.291 0.000 1.103 17 V CB -0.289 31.282 31.823 -0.421 0.000 0.688 17 V HN 0.569 nan 8.190 nan 0.000 0.480 18 H N 0.225 119.322 119.070 0.045 0.000 2.421 18 H HA -0.116 4.439 4.556 -0.000 0.000 0.298 18 H C 2.255 177.590 175.328 0.013 0.000 1.087 18 H CA 2.050 58.139 56.048 0.069 0.000 1.330 18 H CB -0.339 29.546 29.762 0.206 0.000 1.388 18 H HN 0.644 nan 8.280 nan 0.000 0.526 19 I N -0.591 120.058 120.570 0.132 0.000 2.264 19 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 19 I C 2.223 178.333 176.117 -0.012 0.000 1.111 19 I CA 2.067 63.402 61.300 0.058 0.000 1.382 19 I CB -0.251 37.779 38.000 0.051 0.000 1.060 19 I HN 0.233 nan 8.210 nan 0.000 0.418 20 G N 0.906 109.667 108.800 -0.064 0.000 2.608 20 G HA2 0.208 4.167 3.960 -0.001 0.000 0.210 20 G HA3 0.208 4.167 3.960 -0.001 0.000 0.210 20 G C 1.435 176.262 174.900 -0.121 0.000 1.139 20 G CA 0.182 45.223 45.100 -0.098 0.000 0.812 20 G HN 0.430 nan 8.290 nan 0.000 0.529 21 L N -0.414 120.699 121.223 -0.184 0.000 2.817 21 L HA 0.498 4.838 4.340 -0.001 0.000 0.248 21 L C 0.997 177.899 176.870 0.052 0.000 1.133 21 L CA 0.195 54.935 54.840 -0.167 0.000 0.935 21 L CB 0.953 42.645 42.059 -0.610 0.000 1.266 21 L HN 0.167 nan 8.230 nan 0.000 0.535 22 A N -0.158 122.693 122.820 0.053 0.000 3.410 22 A HA 0.420 4.740 4.320 -0.001 0.000 0.276 22 A C 0.632 178.144 177.584 -0.120 0.000 0.995 22 A CA -0.316 51.741 52.037 0.033 0.000 0.934 22 A CB 0.122 19.398 19.000 0.460 0.000 1.191 22 A HN 0.072 nan 8.150 nan 0.000 0.511 23 L N 0.327 121.458 121.223 -0.153 0.000 1.978 23 L HA -0.257 4.082 4.340 -0.001 0.000 0.218 23 L C 2.459 179.225 176.870 -0.173 0.000 1.075 23 L CA 2.666 57.431 54.840 -0.125 0.000 0.767 23 L CB -0.538 41.461 42.059 -0.100 0.000 0.890 23 L HN 0.792 nan 8.230 nan 0.000 0.434 24 E N -0.772 119.239 120.200 -0.314 0.000 2.049 24 E HA -0.301 4.049 4.350 -0.001 0.000 0.198 24 E C 2.177 178.621 176.600 -0.260 0.000 1.007 24 E CA 1.498 57.713 56.400 -0.309 0.000 0.809 24 E CB -0.197 29.207 29.700 -0.492 0.000 0.749 24 E HN 0.477 nan 8.360 nan 0.000 0.450 25 A N 0.636 123.246 122.820 -0.349 0.000 1.972 25 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 25 A C 2.302 179.729 177.584 -0.262 0.000 1.169 25 A CA 1.714 53.543 52.037 -0.346 0.000 0.635 25 A CB -0.664 18.094 19.000 -0.403 0.000 0.810 25 A HN 0.414 nan 8.150 nan 0.000 0.446 26 A N -1.450 121.347 122.820 -0.038 0.000 2.119 26 A HA 0.372 4.692 4.320 -0.001 0.000 0.217 26 A C 1.782 179.443 177.584 0.129 0.000 1.153 26 A CA 1.266 53.413 52.037 0.182 0.000 0.692 26 A CB -1.035 18.070 19.000 0.176 0.000 0.799 26 A HN 1.979 nan 8.150 nan 0.000 0.458 27 G N -0.415 108.395 108.800 0.015 0.000 2.289 27 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.280 27 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.280 27 G C -0.515 174.390 174.900 0.008 0.000 1.089 27 G CA 0.229 45.334 45.100 0.009 0.000 0.939 27 G HN 0.498 nan 8.290 nan 0.000 0.499 28 N N 0.164 118.856 118.700 -0.013 0.000 2.265 28 N HA 0.655 5.395 4.740 -0.001 0.000 0.300 28 N C -2.371 173.118 175.510 -0.035 0.000 1.148 28 N CA -1.615 51.426 53.050 -0.016 0.000 0.772 28 N CB 2.126 40.608 38.487 -0.008 0.000 1.434 28 N HN 0.114 nan 8.380 nan 0.000 0.481 29 P HA 0.048 nan 4.420 nan 0.000 0.268 29 P C -0.173 177.104 177.300 -0.039 0.000 1.204 29 P CA 0.027 63.108 63.100 -0.031 0.000 0.768 29 P CB 0.199 31.886 31.700 -0.021 0.000 0.842 30 T N 1.172 115.699 114.554 -0.045 0.000 2.897 30 T HA 0.526 4.876 4.350 -0.001 0.000 0.278 30 T C 0.521 175.206 174.700 -0.024 0.000 0.981 30 T CA -0.839 61.233 62.100 -0.047 0.000 0.973 30 T CB 1.252 70.081 68.868 -0.066 0.000 1.092 30 T HN 0.287 nan 8.240 nan 0.000 0.543 31 R N -0.074 120.416 120.500 -0.015 0.000 2.541 31 R HA 0.364 4.703 4.340 -0.001 0.000 0.254 31 R C 0.906 177.212 176.300 0.010 0.000 1.130 31 R CA -0.833 55.266 56.100 -0.001 0.000 1.152 31 R CB 0.247 30.549 30.300 0.004 0.000 1.222 31 R HN 0.615 nan 8.270 nan 0.000 0.579 32 D N 0.859 121.269 120.400 0.017 0.000 2.104 32 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 32 D C -0.060 176.265 176.300 0.043 0.000 0.994 32 D CA 1.687 55.703 54.000 0.026 0.000 0.830 32 D CB 0.251 41.066 40.800 0.025 0.000 0.959 32 D HN 0.328 nan 8.370 nan 0.000 0.452 33 Q N 0.604 120.436 119.800 0.054 0.000 2.341 33 Q HA 0.314 4.653 4.340 -0.001 0.000 0.268 33 Q C -0.660 175.399 176.000 0.098 0.000 1.013 33 Q CA -0.495 55.361 55.803 0.087 0.000 0.798 33 Q CB 2.203 31.001 28.738 0.100 0.000 1.253 33 Q HN 0.006 nan 8.270 nan 0.000 0.457 34 E N 2.346 122.623 120.200 0.129 0.000 2.312 34 E HA 0.453 4.803 4.350 -0.001 0.000 0.267 34 E C -0.696 176.056 176.600 0.253 0.000 0.894 34 E CA -0.850 55.636 56.400 0.143 0.000 0.773 34 E CB 2.364 32.114 29.700 0.083 0.000 1.241 34 E HN 0.519 nan 8.360 nan 0.000 0.432 35 I N 2.063 122.794 120.570 0.267 0.000 2.304 35 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 35 I C 0.168 176.579 176.117 0.489 0.000 1.018 35 I CA -0.251 61.246 61.300 0.328 0.000 1.260 35 I CB 0.790 38.900 38.000 0.184 0.000 1.390 35 I HN 0.266 nan 8.210 nan 0.000 0.475 36 W N 5.689 127.086 121.300 0.161 0.000 3.624 36 W HA 0.182 4.842 4.660 -0.001 0.000 0.359 36 W C 0.290 176.863 176.519 0.089 0.000 1.122 36 W CA -0.565 56.849 57.345 0.115 0.000 1.009 36 W CB 1.298 30.827 29.460 0.116 0.000 1.586 36 W HN 0.537 nan 8.180 nan 0.000 0.610 37 N N 1.704 120.010 118.700 -0.657 0.000 2.434 37 N HA 0.011 4.750 4.740 -0.001 0.000 0.196 37 N C -0.316 175.157 175.510 -0.062 0.000 1.183 37 N CA 0.221 52.973 53.050 -0.497 0.000 0.849 37 N CB -0.171 37.856 38.487 -0.767 0.000 0.992 37 N HN 0.153 nan 8.380 nan 0.000 0.460 38 R N 0.226 120.766 120.500 0.066 0.000 2.287 38 R HA 0.332 4.671 4.340 -0.001 0.000 0.316 38 R C 0.295 176.642 176.300 0.079 0.000 1.050 38 R CA -0.419 55.768 56.100 0.145 0.000 0.983 38 R CB 0.381 30.764 30.300 0.138 0.000 1.140 38 R HN 0.020 nan 8.270 nan 0.000 0.528 39 L N 1.627 122.877 121.223 0.046 0.000 2.240 39 L HA 0.255 4.595 4.340 -0.001 0.000 0.211 39 L C 0.681 177.498 176.870 -0.088 0.000 1.106 39 L CA 1.059 55.839 54.840 -0.099 0.000 0.793 39 L CB 0.030 42.003 42.059 -0.143 0.000 0.927 39 L HN 0.515 nan 8.230 nan 0.000 0.446 40 A N -0.654 122.250 122.820 0.138 0.000 2.331 40 A HA 0.525 4.844 4.320 -0.001 0.000 0.320 40 A C -0.190 177.521 177.584 0.212 0.000 1.138 40 A CA -0.644 51.543 52.037 0.249 0.000 0.790 40 A CB 0.629 19.758 19.000 0.216 0.000 1.206 40 A HN 0.023 nan 8.150 nan 0.000 0.470 41 K N 2.508 123.022 120.400 0.191 0.000 2.202 41 K HA 0.277 4.596 4.320 -0.001 0.000 0.264 41 K C -1.727 175.004 176.600 0.218 0.000 1.010 41 K CA -1.662 54.713 56.287 0.147 0.000 0.940 41 K CB 0.804 33.364 32.500 0.098 0.000 0.983 41 K HN 0.333 nan 8.250 nan 0.000 0.475 42 P HA -0.218 nan 4.420 nan 0.000 0.218 42 P C 0.165 177.418 177.300 -0.079 0.000 1.146 42 P CA 1.368 64.456 63.100 -0.020 0.000 0.813 42 P CB 0.085 31.753 31.700 -0.053 0.000 0.778 43 D N -1.506 118.915 120.400 0.035 0.000 2.370 43 D HA 0.129 4.769 4.640 -0.001 0.000 0.230 43 D C 0.177 176.542 176.300 0.109 0.000 1.143 43 D CA -0.288 53.732 54.000 0.033 0.000 0.834 43 D CB -0.107 40.704 40.800 0.018 0.000 0.944 43 D HN 0.005 nan 8.370 nan 0.000 0.504 44 A N 1.814 124.780 122.820 0.244 0.000 2.304 44 A HA 0.534 4.853 4.320 -0.001 0.000 0.301 44 A C -2.320 175.383 177.584 0.199 0.000 1.132 44 A CA -1.306 50.844 52.037 0.189 0.000 0.819 44 A CB 0.523 19.629 19.000 0.176 0.000 1.094 44 A HN 0.071 nan 8.150 nan 0.000 0.492 45 P HA 0.450 nan 4.420 nan 0.000 0.270 45 P C 0.494 177.717 177.300 -0.129 0.000 1.223 45 P CA 1.220 64.306 63.100 -0.023 0.000 0.785 45 P CB 0.640 32.300 31.700 -0.067 0.000 0.923 46 G N 0.504 109.244 108.800 -0.100 0.000 2.592 46 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.684 46 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.684 46 G C -1.066 173.792 174.900 -0.069 0.000 1.291 46 G CA -0.684 44.321 45.100 -0.159 0.000 0.891 46 G HN 0.712 nan 8.290 nan 0.000 0.544 47 E N 0.568 120.705 120.200 -0.104 0.000 2.003 47 E HA 0.237 4.586 4.350 -0.001 0.000 0.279 47 E C 0.255 176.833 176.600 -0.035 0.000 1.132 47 E CA -0.509 55.874 56.400 -0.029 0.000 0.888 47 E CB -0.112 29.547 29.700 -0.068 0.000 1.056 47 E HN 0.482 nan 8.360 nan 0.000 0.399 48 H N 5.356 124.412 119.070 -0.024 0.000 3.004 48 H HA 0.122 4.678 4.556 -0.001 0.000 0.316 48 H C 0.462 175.813 175.328 0.039 0.000 1.014 48 H CA 0.460 56.517 56.048 0.017 0.000 1.454 48 H CB 0.361 30.143 29.762 0.033 0.000 1.472 48 H HN 0.501 nan 8.280 nan 0.000 0.571 49 I N 0.754 121.397 120.570 0.122 0.000 3.042 49 I HA 0.431 4.601 4.170 -0.001 0.000 0.310 49 I C -1.379 174.825 176.117 0.145 0.000 1.117 49 I CA -1.443 59.944 61.300 0.145 0.000 1.003 49 I CB 2.363 40.493 38.000 0.217 0.000 1.228 49 I HN 0.244 nan 8.210 nan 0.000 0.443 50 L N 3.995 125.290 121.223 0.120 0.000 2.333 50 L HA 0.653 4.992 4.340 -0.001 0.000 0.280 50 L C -1.579 175.336 176.870 0.075 0.000 1.004 50 L CA -0.288 54.577 54.840 0.042 0.000 0.820 50 L CB 1.513 43.586 42.059 0.024 0.000 1.247 50 L HN 0.628 nan 8.230 nan 0.000 0.416 51 L N 6.511 127.756 121.223 0.038 0.000 2.329 51 L HA 0.666 5.005 4.340 -0.001 0.000 0.279 51 L C -0.767 175.992 176.870 -0.184 0.000 1.014 51 L CA -0.817 54.073 54.840 0.082 0.000 0.814 51 L CB 1.751 43.971 42.059 0.268 0.000 1.257 51 L HN 0.610 nan 8.230 nan 0.000 0.424 52 L N 0.798 121.782 121.223 -0.398 0.000 2.469 52 L HA 1.051 5.390 4.340 -0.001 0.000 0.256 52 L C -0.770 175.495 176.870 -1.008 0.000 1.006 52 L CA -0.265 54.101 54.840 -0.789 0.000 0.832 52 L CB 1.519 43.339 42.059 -0.397 0.000 1.421 52 L HN 0.647 nan 8.230 nan 0.000 0.410 53 G N 1.028 109.000 108.800 -1.381 0.000 2.506 53 G HA2 0.507 4.467 3.960 -0.001 0.000 0.292 53 G HA3 0.507 4.467 3.960 -0.001 0.000 0.292 53 G C -2.072 172.498 174.900 -0.551 0.000 1.425 53 G CA -0.579 44.037 45.100 -0.805 0.000 0.788 53 G HN 0.766 nan 8.290 nan 0.000 0.490 54 Q N -1.207 118.510 119.800 -0.138 0.000 2.416 54 Q HA 0.721 5.060 4.340 -0.001 0.000 0.279 54 Q C -1.175 174.829 176.000 0.007 0.000 1.101 54 Q CA -1.071 54.681 55.803 -0.085 0.000 0.830 54 Q CB 3.233 31.861 28.738 -0.183 0.000 1.402 54 Q HN 0.369 nan 8.270 nan 0.000 0.445 55 V N 1.616 121.457 119.914 -0.121 0.000 2.531 55 V HA 0.438 4.558 4.120 -0.001 0.000 0.301 55 V C -1.439 174.510 176.094 -0.243 0.000 1.034 55 V CA -0.783 61.506 62.300 -0.019 0.000 0.865 55 V CB 0.818 32.702 31.823 0.102 0.000 0.995 55 V HN 0.612 nan 8.190 nan 0.000 0.424 56 Y N 2.229 122.572 120.300 0.072 0.000 2.468 56 Y HA 0.596 5.145 4.550 -0.001 0.000 0.342 56 Y C 0.376 176.307 175.900 0.052 0.000 1.021 56 Y CA -1.110 57.023 58.100 0.055 0.000 1.079 56 Y CB 1.470 39.940 38.460 0.017 0.000 1.226 56 Y HN 0.823 nan 8.280 nan 0.000 0.460 57 D N -0.276 120.236 120.400 0.187 0.000 2.511 57 D HA 0.215 4.855 4.640 -0.001 0.000 0.276 57 D C 1.391 177.739 176.300 0.080 0.000 1.220 57 D CA -0.477 53.592 54.000 0.115 0.000 1.077 57 D CB 0.275 41.137 40.800 0.103 0.000 1.126 57 D HN 0.654 nan 8.370 nan 0.000 0.583 58 G N -1.217 107.609 108.800 0.044 0.000 2.559 58 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 58 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 58 G C 0.859 175.739 174.900 -0.034 0.000 1.126 58 G CA 0.128 45.236 45.100 0.013 0.000 0.778 58 G HN 0.451 nan 8.290 nan 0.000 0.543 59 N N 0.183 118.835 118.700 -0.080 0.000 2.236 59 N HA 0.109 4.849 4.740 -0.001 0.000 0.196 59 N C 1.587 176.851 175.510 -0.410 0.000 1.114 59 N CA 0.768 53.679 53.050 -0.232 0.000 0.859 59 N CB 0.649 38.998 38.487 -0.230 0.000 0.982 59 N HN 0.339 nan 8.380 nan 0.000 0.493 60 G N 0.891 109.573 108.800 -0.198 0.000 2.136 60 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 60 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 60 G C -0.450 174.506 174.900 0.093 0.000 0.989 60 G CA 0.002 45.057 45.100 -0.076 0.000 0.682 60 G HN 0.540 nan 8.290 nan 0.000 0.522 61 H N -0.842 118.357 119.070 0.214 0.000 2.467 61 H HA 0.601 5.157 4.556 -0.001 0.000 0.331 61 H C 0.939 176.330 175.328 0.104 0.000 1.120 61 H CA -1.063 55.082 56.048 0.162 0.000 1.270 61 H CB 1.235 31.049 29.762 0.087 0.000 1.466 61 H HN 0.170 nan 8.280 nan 0.000 0.504 62 L N 2.587 123.888 121.223 0.131 0.000 2.490 62 L HA 0.020 4.360 4.340 -0.001 0.000 0.274 62 L C -0.273 176.597 176.870 0.000 0.000 1.201 62 L CA -0.266 54.505 54.840 -0.116 0.000 0.869 62 L CB 0.505 42.504 42.059 -0.100 0.000 1.123 62 L HN 0.394 nan 8.230 nan 0.000 0.484 63 V N 5.142 125.038 119.914 -0.029 0.000 2.334 63 V HA 0.186 4.305 4.120 -0.001 0.000 0.267 63 V C 0.813 176.962 176.094 0.090 0.000 1.040 63 V CA -0.262 62.070 62.300 0.053 0.000 0.866 63 V CB 0.871 32.730 31.823 0.061 0.000 1.019 63 V HN 0.696 nan 8.190 nan 0.000 0.468 64 R N 2.423 122.998 120.500 0.125 0.000 2.426 64 R HA 0.159 4.499 4.340 -0.001 0.000 0.263 64 R C 0.028 176.533 176.300 0.342 0.000 0.961 64 R CA 0.133 56.355 56.100 0.203 0.000 1.086 64 R CB 0.076 30.494 30.300 0.196 0.000 1.186 64 R HN 0.838 nan 8.270 nan 0.000 0.537 65 D N -1.239 119.346 120.400 0.310 0.000 2.636 65 D HA -0.026 4.613 4.640 -0.001 0.000 0.270 65 D C -0.090 176.407 176.300 0.329 0.000 1.430 65 D CA -0.410 53.849 54.000 0.432 0.000 0.796 65 D CB -0.153 40.799 40.800 0.253 0.000 1.117 65 D HN -0.013 nan 8.370 nan 0.000 0.480 66 S N -0.132 115.748 115.700 0.301 0.000 2.601 66 S HA 0.596 5.065 4.470 -0.001 0.000 0.271 66 S C -0.384 174.430 174.600 0.357 0.000 1.305 66 S CA -0.774 57.579 58.200 0.256 0.000 1.022 66 S CB 0.985 64.290 63.200 0.176 0.000 0.940 66 S HN 0.234 nan 8.310 nan 0.000 0.525 67 F N 2.196 122.240 119.950 0.157 0.000 2.529 67 F HA 0.738 5.264 4.527 -0.001 0.000 0.320 67 F C -1.873 174.022 175.800 0.158 0.000 1.118 67 F CA -1.149 56.944 58.000 0.154 0.000 0.915 67 F CB 1.164 40.206 39.000 0.071 0.000 1.161 67 F HN 0.554 nan 8.300 nan 0.000 0.445 68 L N 4.770 125.530 121.223 -0.773 0.000 2.370 68 L HA 0.583 4.923 4.340 -0.001 0.000 0.266 68 L C -1.037 175.351 176.870 -0.803 0.000 1.002 68 L CA -0.626 53.841 54.840 -0.621 0.000 0.818 68 L CB 2.298 43.978 42.059 -0.631 0.000 1.325 68 L HN 0.562 nan 8.230 nan 0.000 0.418 69 E N 1.218 121.173 120.200 -0.408 0.000 2.248 69 E HA 0.693 5.043 4.350 -0.001 0.000 0.267 69 E C -1.310 175.167 176.600 -0.206 0.000 0.877 69 E CA -0.911 55.293 56.400 -0.327 0.000 0.759 69 E CB 3.096 32.799 29.700 0.005 0.000 1.182 69 E HN 0.408 nan 8.360 nan 0.000 0.418 70 V N -0.302 119.428 119.914 -0.306 0.000 2.769 70 V HA 0.677 4.797 4.120 -0.001 0.000 0.312 70 V C -1.140 175.029 176.094 0.126 0.000 1.061 70 V CA -0.732 61.507 62.300 -0.103 0.000 0.931 70 V CB 2.083 33.796 31.823 -0.184 0.000 1.010 70 V HN 0.849 nan 8.190 nan 0.000 0.433 71 W N 5.921 127.255 121.300 0.056 0.000 2.968 71 W HA 0.653 5.313 4.660 -0.000 0.000 0.337 71 W C -1.454 175.208 176.519 0.239 0.000 1.060 71 W CA -0.457 57.016 57.345 0.214 0.000 1.240 71 W CB 2.057 31.676 29.460 0.265 0.000 1.370 71 W HN 1.026 nan 8.180 nan 0.000 0.459 72 Q N 3.716 123.456 119.800 -0.100 0.000 2.482 72 Q HA 0.774 5.113 4.340 -0.001 0.000 0.286 72 Q C -1.413 174.173 176.000 -0.689 0.000 1.007 72 Q CA -0.972 54.666 55.803 -0.275 0.000 0.801 72 Q CB 1.990 30.643 28.738 -0.143 0.000 1.455 72 Q HN 0.362 nan 8.270 nan 0.000 0.398 73 A N 1.205 123.398 122.820 -1.045 0.000 2.287 73 A HA 0.475 4.795 4.320 -0.001 0.000 0.273 73 A C -0.349 176.913 177.584 -0.537 0.000 1.091 73 A CA 0.007 51.392 52.037 -1.087 0.000 0.817 73 A CB 0.065 18.462 19.000 -1.005 0.000 1.069 73 A HN 0.868 nan 8.150 nan 0.000 0.492 74 D N -0.069 120.031 120.400 -0.499 0.000 2.414 74 D HA 0.364 5.003 4.640 -0.001 0.000 0.251 74 D C 1.060 177.005 176.300 -0.591 0.000 1.252 74 D CA 0.163 53.673 54.000 -0.817 0.000 0.999 74 D CB 0.313 40.718 40.800 -0.658 0.000 1.093 74 D HN 0.468 nan 8.370 nan 0.000 0.515 75 A N -0.201 122.269 122.820 -0.583 0.000 2.125 75 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 75 A C 1.349 178.763 177.584 -0.282 0.000 1.156 75 A CA 0.924 52.729 52.037 -0.387 0.000 0.671 75 A CB -0.706 18.084 19.000 -0.350 0.000 0.794 75 A HN 0.535 nan 8.150 nan 0.000 0.459 76 N N -0.450 118.091 118.700 -0.265 0.000 2.322 76 N HA 0.170 4.909 4.740 -0.001 0.000 0.194 76 N C 0.911 176.312 175.510 -0.182 0.000 1.126 76 N CA 0.842 53.780 53.050 -0.185 0.000 0.845 76 N CB 0.309 38.710 38.487 -0.144 0.000 0.976 76 N HN 0.572 nan 8.380 nan 0.000 0.475 77 G N 1.201 109.854 108.800 -0.246 0.000 2.256 77 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.272 77 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.272 77 G C -0.427 174.322 174.900 -0.251 0.000 1.076 77 G CA -0.050 44.898 45.100 -0.254 0.000 0.882 77 G HN 0.392 nan 8.290 nan 0.000 0.497 78 E N -1.040 118.981 120.200 -0.298 0.000 2.248 78 E HA 0.475 4.825 4.350 -0.001 0.000 0.267 78 E C -0.983 175.429 176.600 -0.314 0.000 0.877 78 E CA -0.970 55.304 56.400 -0.211 0.000 0.759 78 E CB 1.464 31.105 29.700 -0.099 0.000 1.182 78 E HN 0.226 nan 8.360 nan 0.000 0.418 79 Y N 1.791 122.027 120.300 -0.107 0.000 2.404 79 Y HA 0.076 4.626 4.550 -0.000 0.000 0.344 79 Y C 0.292 176.166 175.900 -0.043 0.000 0.995 79 Y CA -0.413 57.571 58.100 -0.194 0.000 1.201 79 Y CB 0.884 39.237 38.460 -0.178 0.000 1.151 79 Y HN 0.194 nan 8.280 nan 0.000 0.517 80 Q N 4.134 123.981 119.800 0.079 0.000 2.503 80 Q HA 0.054 4.393 4.340 -0.001 0.000 0.227 80 Q C 0.503 176.669 176.000 0.276 0.000 1.109 80 Q CA -0.199 55.698 55.803 0.157 0.000 0.922 80 Q CB 0.624 29.452 28.738 0.151 0.000 1.249 80 Q HN 0.821 nan 8.270 nan 0.000 0.530 81 D N 0.568 121.183 120.400 0.358 0.000 2.194 81 D HA -0.080 4.559 4.640 -0.001 0.000 0.204 81 D C 0.215 176.695 176.300 0.300 0.000 0.964 81 D CA 0.219 54.496 54.000 0.462 0.000 0.846 81 D CB 0.194 41.244 40.800 0.416 0.000 0.962 81 D HN 0.276 nan 8.370 nan 0.000 0.490 82 A N 0.598 123.542 122.820 0.206 0.000 2.475 82 A HA 0.184 4.504 4.320 -0.001 0.000 0.293 82 A C -0.812 176.871 177.584 0.165 0.000 1.252 82 A CA -0.436 51.694 52.037 0.157 0.000 0.920 82 A CB -1.063 18.000 19.000 0.104 0.000 1.125 82 A HN 0.307 nan 8.150 nan 0.000 0.528 83 Y N 3.744 124.099 120.300 0.091 0.000 2.402 83 Y HA 0.354 4.904 4.550 -0.000 0.000 0.333 83 Y C 0.215 176.156 175.900 0.069 0.000 1.076 83 Y CA 0.633 58.789 58.100 0.092 0.000 1.299 83 Y CB 0.449 38.968 38.460 0.098 0.000 1.197 83 Y HN 0.732 nan 8.280 nan 0.000 0.517 84 N N 5.443 123.910 118.700 -0.389 0.000 2.431 84 N HA 0.138 4.878 4.740 -0.001 0.000 0.275 84 N C -0.314 175.012 175.510 -0.306 0.000 1.091 84 N CA -0.485 52.452 53.050 -0.189 0.000 0.922 84 N CB 1.353 39.796 38.487 -0.072 0.000 1.666 84 N HN 0.825 nan 8.380 nan 0.000 0.484 85 L N 1.664 122.813 121.223 -0.123 0.000 2.376 85 L HA 0.031 4.371 4.340 -0.001 0.000 0.219 85 L C 1.654 178.493 176.870 -0.053 0.000 1.133 85 L CA 0.903 55.700 54.840 -0.071 0.000 0.816 85 L CB 0.055 42.139 42.059 0.041 0.000 0.933 85 L HN 0.614 nan 8.230 nan 0.000 0.449 86 E N -0.180 119.992 120.200 -0.046 0.000 2.158 86 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 86 E C 0.396 176.979 176.600 -0.028 0.000 0.982 86 E CA -0.043 56.343 56.400 -0.023 0.000 0.823 86 E CB 0.235 29.930 29.700 -0.008 0.000 0.766 86 E HN 0.423 nan 8.360 nan 0.000 0.468 87 N N 0.307 118.971 118.700 -0.060 0.000 2.395 87 N HA -0.064 4.676 4.740 -0.001 0.000 0.246 87 N C 0.373 175.873 175.510 -0.015 0.000 1.246 87 N CA 0.405 53.429 53.050 -0.043 0.000 0.879 87 N CB 0.909 39.340 38.487 -0.094 0.000 1.098 87 N HN 0.078 nan 8.380 nan 0.000 0.444 88 A N 1.292 124.136 122.820 0.039 0.000 2.016 88 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 88 A C 0.273 177.950 177.584 0.155 0.000 1.162 88 A CA 0.859 52.947 52.037 0.085 0.000 0.662 88 A CB -0.108 18.948 19.000 0.093 0.000 0.812 88 A HN 0.556 nan 8.150 nan 0.000 0.450 89 F N 0.131 120.059 119.950 -0.036 0.000 2.574 89 F HA 0.510 5.037 4.527 -0.001 0.000 0.313 89 F C -1.488 174.278 175.800 -0.057 0.000 1.130 89 F CA -1.411 56.559 58.000 -0.050 0.000 0.936 89 F CB 1.476 40.431 39.000 -0.073 0.000 1.219 89 F HN -0.054 nan 8.300 nan 0.000 0.445 90 N N 3.326 121.402 118.700 -1.041 0.000 2.284 90 N HA 0.220 4.960 4.740 -0.001 0.000 0.300 90 N C 0.025 174.918 175.510 -1.029 0.000 1.047 90 N CA -0.374 52.256 53.050 -0.701 0.000 0.821 90 N CB 2.200 40.442 38.487 -0.408 0.000 1.337 90 N HN 0.568 nan 8.380 nan 0.000 0.482 91 S N 0.709 116.181 115.700 -0.380 0.000 2.428 91 S HA 0.033 4.502 4.470 -0.001 0.000 0.230 91 S C 0.344 175.037 174.600 0.156 0.000 1.014 91 S CA 0.651 58.717 58.200 -0.223 0.000 0.957 91 S CB -0.046 62.906 63.200 -0.413 0.000 0.784 91 S HN 0.541 nan 8.310 nan 0.000 0.499 92 F N 0.870 121.014 119.950 0.323 0.000 2.450 92 F HA 0.662 5.188 4.527 -0.001 0.000 0.332 92 F C 0.289 176.230 175.800 0.235 0.000 1.093 92 F CA -0.374 57.876 58.000 0.416 0.000 1.003 92 F CB 1.251 40.516 39.000 0.441 0.000 1.151 92 F HN 0.019 nan 8.300 nan 0.000 0.474 93 G N 4.499 112.850 108.800 -0.748 0.000 2.684 93 G HA2 0.662 4.622 3.960 -0.001 0.000 0.290 93 G HA3 0.662 4.622 3.960 -0.001 0.000 0.290 93 G C -1.926 172.480 174.900 -0.824 0.000 1.425 93 G CA -1.117 43.634 45.100 -0.583 0.000 0.822 93 G HN 0.701 nan 8.290 nan 0.000 0.482 94 R N -0.673 119.531 120.500 -0.494 0.000 2.673 94 R HA 0.786 5.125 4.340 -0.001 0.000 0.281 94 R C -1.092 174.771 176.300 -0.729 0.000 0.991 94 R CA -0.682 55.150 56.100 -0.448 0.000 0.896 94 R CB 2.607 32.938 30.300 0.051 0.000 1.201 94 R HN 0.621 nan 8.270 nan 0.000 0.457 95 T N -0.082 114.048 114.554 -0.705 0.000 2.762 95 T HA 0.856 5.206 4.350 -0.001 0.000 0.301 95 T C -1.827 172.735 174.700 -0.230 0.000 1.299 95 T CA -0.346 61.309 62.100 -0.742 0.000 1.005 95 T CB 1.898 70.462 68.868 -0.507 0.000 1.377 95 T HN 0.720 nan 8.240 nan 0.000 0.504 96 A N 0.889 123.752 122.820 0.073 0.000 2.601 96 A HA 0.760 5.079 4.320 -0.001 0.000 0.291 96 A C -0.374 177.380 177.584 0.283 0.000 1.075 96 A CA -0.369 51.853 52.037 0.308 0.000 0.671 96 A CB 1.042 20.414 19.000 0.620 0.000 1.277 96 A HN 1.141 nan 8.150 nan 0.000 0.417 97 T N -0.464 114.260 114.554 0.283 0.000 2.875 97 T HA 0.589 4.939 4.350 -0.001 0.000 0.284 97 T C 0.430 175.182 174.700 0.086 0.000 0.995 97 T CA 0.273 62.509 62.100 0.227 0.000 1.060 97 T CB 0.731 69.745 68.868 0.243 0.000 0.967 97 T HN 1.663 nan 8.240 nan 0.000 0.476 98 T N 1.470 116.049 114.554 0.040 0.000 2.908 98 T HA 0.093 4.442 4.350 -0.001 0.000 0.301 98 T C 0.705 175.446 174.700 0.068 0.000 1.019 98 T CA -0.553 61.520 62.100 -0.045 0.000 1.152 98 T CB -0.263 68.605 68.868 -0.001 0.000 0.966 98 T HN 0.437 nan 8.240 nan 0.000 0.540 99 F N 1.702 121.678 119.950 0.043 0.000 2.408 99 F HA 0.006 4.533 4.527 -0.001 0.000 0.300 99 F C 1.927 177.750 175.800 0.039 0.000 1.090 99 F CA 0.412 58.440 58.000 0.047 0.000 1.427 99 F CB -0.739 38.287 39.000 0.043 0.000 1.070 99 F HN 0.712 nan 8.300 nan 0.000 0.549 100 D N 0.012 120.513 120.400 0.168 0.000 2.634 100 D HA 0.098 4.737 4.640 -0.001 0.000 0.262 100 D C 2.181 178.526 176.300 0.074 0.000 1.354 100 D CA 0.769 54.833 54.000 0.108 0.000 1.028 100 D CB -0.997 39.849 40.800 0.077 0.000 1.061 100 D HN 0.086 nan 8.370 nan 0.000 0.387 101 A N 0.323 123.173 122.820 0.051 0.000 1.969 101 A HA 0.255 4.575 4.320 -0.001 0.000 0.218 101 A C 1.940 179.541 177.584 0.027 0.000 1.169 101 A CA 2.109 54.166 52.037 0.033 0.000 0.635 101 A CB -1.202 17.809 19.000 0.020 0.000 0.810 101 A HN 0.884 nan 8.150 nan 0.000 0.445 102 G N -0.626 108.202 108.800 0.046 0.000 2.246 102 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.273 102 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.273 102 G C -0.144 174.772 174.900 0.027 0.000 1.055 102 G CA 0.629 45.761 45.100 0.052 0.000 0.851 102 G HN 0.896 nan 8.290 nan 0.000 0.500 103 E N 0.043 120.256 120.200 0.022 0.000 2.222 103 E HA 0.631 4.981 4.350 -0.001 0.000 0.267 103 E C 0.683 177.302 176.600 0.033 0.000 0.884 103 E CA -1.461 54.914 56.400 -0.042 0.000 0.764 103 E CB 1.175 30.819 29.700 -0.093 0.000 1.169 103 E HN 0.445 nan 8.360 nan 0.000 0.413 104 W N 2.755 124.054 121.300 -0.001 0.000 2.576 104 W HA 0.707 5.367 4.660 -0.000 0.000 0.360 104 W C -1.026 175.466 176.519 -0.044 0.000 1.109 104 W CA -0.838 56.493 57.345 -0.023 0.000 1.237 104 W CB 0.820 30.260 29.460 -0.034 0.000 1.369 104 W HN 0.575 nan 8.180 nan 0.000 0.609 105 T N -0.178 114.532 114.554 0.260 0.000 2.894 105 T HA 0.660 5.009 4.350 -0.001 0.000 0.309 105 T C -1.874 172.867 174.700 0.069 0.000 1.208 105 T CA -0.762 61.366 62.100 0.047 0.000 1.016 105 T CB 2.167 70.994 68.868 -0.069 0.000 1.192 105 T HN 0.552 nan 8.240 nan 0.000 0.491 106 L N 1.688 122.866 121.223 -0.075 0.000 2.482 106 L HA 0.547 4.887 4.340 -0.001 0.000 0.263 106 L C -1.428 175.239 176.870 -0.338 0.000 0.957 106 L CA -0.454 54.310 54.840 -0.128 0.000 0.836 106 L CB 2.121 44.245 42.059 0.109 0.000 1.324 106 L HN 0.886 nan 8.230 nan 0.000 0.406 107 H N 3.288 122.393 119.070 0.058 0.000 2.638 107 H HA 0.586 5.142 4.556 -0.001 0.000 0.303 107 H C -0.561 174.821 175.328 0.090 0.000 1.034 107 H CA -0.222 55.878 56.048 0.086 0.000 1.225 107 H CB 1.773 31.587 29.762 0.086 0.000 1.394 107 H HN 0.650 nan 8.280 nan 0.000 0.477 108 T N 1.592 116.239 114.554 0.155 0.000 2.598 108 T HA 0.482 4.832 4.350 -0.001 0.000 0.289 108 T C -0.952 173.756 174.700 0.013 0.000 1.056 108 T CA -0.394 61.790 62.100 0.140 0.000 1.088 108 T CB 1.179 70.136 68.868 0.149 0.000 1.519 108 T HN 0.360 nan 8.240 nan 0.000 0.488 109 V N 0.279 120.160 119.914 -0.055 0.000 2.960 109 V HA 0.760 4.880 4.120 -0.001 0.000 0.315 109 V C -0.429 175.544 176.094 -0.202 0.000 1.087 109 V CA -1.070 61.081 62.300 -0.248 0.000 0.982 109 V CB 1.575 33.105 31.823 -0.488 0.000 1.039 109 V HN 0.931 nan 8.190 nan 0.000 0.437 110 K N 4.119 124.363 120.400 -0.260 0.000 2.383 110 K HA 0.376 4.696 4.320 -0.001 0.000 0.286 110 K C -2.320 174.073 176.600 -0.344 0.000 1.051 110 K CA -1.498 54.567 56.287 -0.371 0.000 0.974 110 K CB 0.676 32.887 32.500 -0.481 0.000 0.968 110 K HN 0.696 nan 8.250 nan 0.000 0.475 111 P HA 0.036 nan 4.420 nan 0.000 0.271 111 P C -0.123 177.005 177.300 -0.287 0.000 1.216 111 P CA -0.240 62.676 63.100 -0.306 0.000 0.776 111 P CB 1.004 32.537 31.700 -0.278 0.000 0.881 112 G N 1.700 110.318 108.800 -0.304 0.000 2.616 112 G HA2 0.350 4.310 3.960 -0.001 0.000 0.268 112 G HA3 0.350 4.310 3.960 -0.001 0.000 0.268 112 G C -0.512 174.272 174.900 -0.194 0.000 1.213 112 G CA -0.572 44.391 45.100 -0.229 0.000 0.926 112 G HN 0.371 nan 8.290 nan 0.000 0.523 113 V N 0.211 120.053 119.914 -0.121 0.000 2.583 113 V HA 0.390 4.510 4.120 -0.001 0.000 0.287 113 V C 0.655 176.719 176.094 -0.049 0.000 1.051 113 V CA -0.298 61.967 62.300 -0.058 0.000 1.010 113 V CB 0.936 32.748 31.823 -0.019 0.000 0.988 113 V HN 0.708 nan 8.190 nan 0.000 0.478 114 V N 2.789 122.706 119.914 0.005 0.000 2.815 114 V HA 0.737 4.857 4.120 -0.001 0.000 0.314 114 V C -0.380 175.759 176.094 0.075 0.000 1.064 114 V CA -1.016 61.311 62.300 0.046 0.000 0.952 114 V CB 2.233 34.116 31.823 0.099 0.000 1.020 114 V HN 0.713 nan 8.190 nan 0.000 0.439 115 N N 2.769 121.505 118.700 0.060 0.000 2.492 115 N HA 0.428 5.167 4.740 -0.001 0.000 0.289 115 N C -0.317 175.219 175.510 0.043 0.000 1.133 115 N CA -0.404 52.673 53.050 0.044 0.000 0.961 115 N CB 1.253 39.758 38.487 0.029 0.000 1.186 115 N HN 1.047 nan 8.380 nan 0.000 0.493 116 N N -0.348 118.366 118.700 0.022 0.000 2.364 116 N HA 0.235 4.975 4.740 -0.001 0.000 0.264 116 N C 0.747 176.259 175.510 0.003 0.000 1.263 116 N CA -0.328 52.723 53.050 0.002 0.000 0.959 116 N CB -0.085 38.391 38.487 -0.018 0.000 1.204 116 N HN 0.411 nan 8.380 nan 0.000 0.550 117 A N -0.435 122.381 122.820 -0.007 0.000 1.940 117 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 117 A C 2.087 179.671 177.584 0.001 0.000 1.176 117 A CA 2.204 54.239 52.037 -0.003 0.000 0.631 117 A CB -1.481 17.514 19.000 -0.008 0.000 0.814 117 A HN 0.891 nan 8.150 nan 0.000 0.446 118 A N -2.096 120.724 122.820 -0.001 0.000 2.168 118 A HA 0.362 4.682 4.320 -0.001 0.000 0.215 118 A C 1.901 179.487 177.584 0.004 0.000 1.152 118 A CA 1.452 53.489 52.037 0.001 0.000 0.716 118 A CB -0.812 18.187 19.000 -0.001 0.000 0.794 118 A HN 1.922 nan 8.150 nan 0.000 0.465 119 G N -2.209 106.595 108.800 0.006 0.000 2.163 119 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.213 119 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.213 119 G C 0.070 174.975 174.900 0.009 0.000 0.991 119 G CA -0.018 45.087 45.100 0.009 0.000 0.653 119 G HN 0.850 nan 8.290 nan 0.000 0.518 120 V N 1.454 121.372 119.914 0.008 0.000 2.498 120 V HA 0.477 4.597 4.120 -0.001 0.000 0.279 120 V C -1.712 174.392 176.094 0.017 0.000 1.048 120 V CA -1.730 60.575 62.300 0.009 0.000 0.967 120 V CB 1.476 33.302 31.823 0.004 0.000 0.988 120 V HN 0.103 nan 8.190 nan 0.000 0.473 121 P HA 0.286 nan 4.420 nan 0.000 0.276 121 P C -0.406 176.922 177.300 0.048 0.000 1.230 121 P CA -0.034 63.087 63.100 0.034 0.000 0.776 121 P CB 0.494 32.210 31.700 0.026 0.000 0.888 122 M N 2.019 121.666 119.600 0.078 0.000 2.409 122 M HA 0.530 5.010 4.480 -0.001 0.000 0.329 122 M C 0.541 176.951 176.300 0.183 0.000 1.180 122 M CA -0.791 54.576 55.300 0.112 0.000 1.053 122 M CB 1.506 34.164 32.600 0.097 0.000 1.586 122 M HN 0.298 nan 8.290 nan 0.000 0.461 123 A N 2.620 125.597 122.820 0.261 0.000 2.366 123 A HA 0.462 4.782 4.320 -0.001 0.000 0.249 123 A C -2.457 175.337 177.584 0.351 0.000 1.084 123 A CA -1.246 50.971 52.037 0.300 0.000 0.794 123 A CB -0.714 18.503 19.000 0.363 0.000 1.034 123 A HN 0.448 nan 8.150 nan 0.000 0.491 124 P HA 0.109 nan 4.420 nan 0.000 0.262 124 P C -0.630 176.733 177.300 0.106 0.000 1.182 124 P CA 1.090 64.261 63.100 0.119 0.000 0.761 124 P CB 0.188 31.946 31.700 0.097 0.000 0.795 125 H N 1.710 120.692 119.070 -0.147 0.000 3.042 125 H HA 0.510 5.066 4.556 -0.001 0.000 0.346 125 H C -1.432 173.738 175.328 -0.263 0.000 1.294 125 H CA -1.044 54.743 56.048 -0.434 0.000 1.141 125 H CB 0.657 29.882 29.762 -0.895 0.000 1.872 125 H HN 0.142 nan 8.280 nan 0.000 0.541 126 I N 2.227 122.623 120.570 -0.291 0.000 2.389 126 I HA 0.160 4.330 4.170 -0.001 0.000 0.288 126 I C -0.284 175.810 176.117 -0.038 0.000 0.999 126 I CA -0.784 60.420 61.300 -0.160 0.000 1.129 126 I CB 1.423 39.328 38.000 -0.158 0.000 1.288 126 I HN 0.363 nan 8.210 nan 0.000 0.444 127 N N 7.771 126.542 118.700 0.118 0.000 2.470 127 N HA 0.448 5.188 4.740 -0.001 0.000 0.268 127 N C -0.667 174.955 175.510 0.186 0.000 1.136 127 N CA 0.080 53.256 53.050 0.211 0.000 0.961 127 N CB 1.610 40.297 38.487 0.332 0.000 1.067 127 N HN 0.443 nan 8.380 nan 0.000 0.468 128 I N 0.774 121.461 120.570 0.196 0.000 2.569 128 I HA 0.248 4.417 4.170 -0.001 0.000 0.296 128 I C -0.160 176.082 176.117 0.208 0.000 1.028 128 I CA -0.655 60.727 61.300 0.137 0.000 1.082 128 I CB 1.896 39.951 38.000 0.092 0.000 1.264 128 I HN 0.205 nan 8.210 nan 0.000 0.429 129 S N 5.894 121.657 115.700 0.105 0.000 2.552 129 S HA 0.545 5.014 4.470 -0.001 0.000 0.314 129 S C -0.807 173.694 174.600 -0.165 0.000 1.099 129 S CA -0.457 57.730 58.200 -0.021 0.000 1.070 129 S CB 1.705 64.927 63.200 0.037 0.000 0.998 129 S HN 0.398 nan 8.310 nan 0.000 0.474 130 L N 4.413 125.463 121.223 -0.290 0.000 2.296 130 L HA 0.748 5.087 4.340 -0.001 0.000 0.286 130 L C -1.750 174.930 176.870 -0.316 0.000 1.023 130 L CA -0.162 54.558 54.840 -0.200 0.000 0.812 130 L CB 0.162 42.167 42.059 -0.091 0.000 1.223 130 L HN 0.514 nan 8.230 nan 0.000 0.421 131 F N 4.205 124.189 119.950 0.057 0.000 2.561 131 F HA 0.944 5.471 4.527 -0.001 0.000 0.321 131 F C 0.276 176.131 175.800 0.093 0.000 1.065 131 F CA -0.194 57.871 58.000 0.109 0.000 0.934 131 F CB 2.044 41.180 39.000 0.227 0.000 1.215 131 F HN 0.725 nan 8.300 nan 0.000 0.471 132 A N 1.504 124.461 122.820 0.229 0.000 2.517 132 A HA 0.515 4.835 4.320 -0.001 0.000 0.296 132 A C -1.123 176.493 177.584 0.052 0.000 0.983 132 A CA -1.253 50.857 52.037 0.122 0.000 0.634 132 A CB 0.942 20.008 19.000 0.110 0.000 1.341 132 A HN 0.910 nan 8.150 nan 0.000 0.438 133 R N 0.625 121.129 120.500 0.007 0.000 2.623 133 R HA 0.443 4.782 4.340 -0.001 0.000 0.271 133 R C 0.937 177.231 176.300 -0.010 0.000 1.043 133 R CA 1.022 57.106 56.100 -0.027 0.000 1.083 133 R CB 0.253 30.509 30.300 -0.074 0.000 0.974 133 R HN 2.611 nan 8.270 nan 0.000 0.436 134 G N 2.765 111.556 108.800 -0.015 0.000 2.195 134 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 134 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 134 G C 0.114 175.001 174.900 -0.022 0.000 0.984 134 G CA 0.170 45.261 45.100 -0.014 0.000 0.633 134 G HN 0.600 nan 8.290 nan 0.000 0.525 135 I N 1.935 122.494 120.570 -0.018 0.000 2.330 135 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 135 I C 0.939 177.044 176.117 -0.020 0.000 1.025 135 I CA -0.986 60.289 61.300 -0.041 0.000 1.197 135 I CB 1.168 39.131 38.000 -0.062 0.000 1.358 135 I HN -0.068 nan 8.210 nan 0.000 0.467 136 N N 5.256 123.934 118.700 -0.036 0.000 2.142 136 N HA 0.015 4.755 4.740 -0.001 0.000 0.186 136 N C 0.345 175.852 175.510 -0.006 0.000 1.023 136 N CA 1.335 54.374 53.050 -0.018 0.000 0.852 136 N CB 0.593 39.063 38.487 -0.028 0.000 0.998 136 N HN 0.545 nan 8.380 nan 0.000 0.424 137 I N 1.680 122.215 120.570 -0.058 0.000 2.499 137 I HA 0.087 4.257 4.170 -0.001 0.000 0.288 137 I C -0.324 175.651 176.117 -0.237 0.000 1.048 137 I CA -0.911 60.338 61.300 -0.086 0.000 1.062 137 I CB 1.331 39.252 38.000 -0.131 0.000 1.238 137 I HN 0.138 nan 8.210 nan 0.000 0.426 138 H N 6.745 125.619 119.070 -0.325 0.000 2.998 138 H HA 0.147 4.703 4.556 -0.001 0.000 0.353 138 H C -1.326 173.618 175.328 -0.641 0.000 1.099 138 H CA -0.143 55.518 56.048 -0.646 0.000 1.393 138 H CB 0.392 29.335 29.762 -1.366 0.000 1.343 138 H HN 0.502 nan 8.280 nan 0.000 0.609 139 L N 3.271 124.112 121.223 -0.638 0.000 2.295 139 L HA 0.239 4.579 4.340 -0.001 0.000 0.285 139 L C 0.321 176.983 176.870 -0.348 0.000 1.035 139 L CA -0.593 53.891 54.840 -0.594 0.000 0.806 139 L CB 0.963 42.505 42.059 -0.862 0.000 1.214 139 L HN 0.566 nan 8.230 nan 0.000 0.426 140 H N 1.588 120.673 119.070 0.026 0.000 2.467 140 H HA 0.470 5.025 4.556 -0.001 0.000 0.326 140 H C -0.391 175.235 175.328 0.497 0.000 1.094 140 H CA -0.177 56.039 56.048 0.281 0.000 1.253 140 H CB 2.304 32.300 29.762 0.389 0.000 1.439 140 H HN 0.511 nan 8.280 nan 0.000 0.479 141 T N 2.197 117.123 114.554 0.619 0.000 2.778 141 T HA 0.521 4.871 4.350 -0.001 0.000 0.293 141 T C -0.848 174.152 174.700 0.499 0.000 1.144 141 T CA -0.767 61.666 62.100 0.556 0.000 1.010 141 T CB 1.901 71.007 68.868 0.396 0.000 1.325 141 T HN 0.602 nan 8.240 nan 0.000 0.515 142 R N 0.920 121.682 120.500 0.436 0.000 2.744 142 R HA 0.611 4.950 4.340 -0.001 0.000 0.279 142 R C -1.370 174.845 176.300 -0.142 0.000 0.977 142 R CA -0.838 55.347 56.100 0.141 0.000 0.906 142 R CB 2.121 32.485 30.300 0.107 0.000 1.197 142 R HN 0.501 nan 8.270 nan 0.000 0.463 143 L N 3.154 124.090 121.223 -0.479 0.000 2.305 143 L HA 0.496 4.835 4.340 -0.001 0.000 0.284 143 L C -1.455 174.894 176.870 -0.868 0.000 1.013 143 L CA -0.569 53.725 54.840 -0.910 0.000 0.819 143 L CB 0.601 42.004 42.059 -1.093 0.000 1.227 143 L HN 0.572 nan 8.230 nan 0.000 0.417 144 Y N 3.535 123.466 120.300 -0.616 0.000 2.567 144 Y HA 0.525 5.075 4.550 -0.001 0.000 0.333 144 Y C -0.586 174.914 175.900 -0.667 0.000 1.106 144 Y CA -0.332 57.475 58.100 -0.488 0.000 1.157 144 Y CB 1.700 40.070 38.460 -0.150 0.000 1.277 144 Y HN 0.352 nan 8.280 nan 0.000 0.490 145 F N 1.072 121.020 119.950 -0.003 0.000 2.458 145 F HA 0.203 4.730 4.527 -0.000 0.000 0.336 145 F C 1.018 176.844 175.800 0.043 0.000 1.114 145 F CA -1.234 56.683 58.000 -0.139 0.000 0.987 145 F CB 1.085 39.886 39.000 -0.331 0.000 1.130 145 F HN 0.571 nan 8.300 nan 0.000 0.458 146 D N 0.429 121.005 120.400 0.293 0.000 2.218 146 D HA -0.206 4.434 4.640 -0.001 0.000 0.204 146 D C 0.843 177.270 176.300 0.210 0.000 0.976 146 D CA 1.232 55.371 54.000 0.232 0.000 0.853 146 D CB -0.474 40.454 40.800 0.213 0.000 0.939 146 D HN 0.574 nan 8.370 nan 0.000 0.481 147 D N -0.113 120.444 120.400 0.262 0.000 2.336 147 D HA -0.033 4.607 4.640 -0.001 0.000 0.228 147 D C 0.305 176.682 176.300 0.129 0.000 1.120 147 D CA -0.038 54.068 54.000 0.176 0.000 0.839 147 D CB -0.163 40.753 40.800 0.192 0.000 0.932 147 D HN 0.145 nan 8.370 nan 0.000 0.509 148 E N 0.034 120.321 120.200 0.146 0.000 2.995 148 E HA 0.289 4.639 4.350 -0.001 0.000 0.203 148 E C 1.227 177.886 176.600 0.097 0.000 0.980 148 E CA -0.230 56.239 56.400 0.116 0.000 1.172 148 E CB 1.001 30.798 29.700 0.160 0.000 1.088 148 E HN 0.273 nan 8.360 nan 0.000 0.463 149 A N 0.917 123.784 122.820 0.078 0.000 1.903 149 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 149 A C 2.152 179.756 177.584 0.033 0.000 1.191 149 A CA 1.780 53.847 52.037 0.050 0.000 0.638 149 A CB -0.320 18.706 19.000 0.044 0.000 0.823 149 A HN 0.270 nan 8.150 nan 0.000 0.451 150 Q N -1.155 118.665 119.800 0.033 0.000 2.014 150 Q HA -0.184 4.156 4.340 -0.001 0.000 0.207 150 Q C 2.497 178.512 176.000 0.024 0.000 0.993 150 Q CA 1.800 57.617 55.803 0.023 0.000 0.850 150 Q CB -0.387 28.363 28.738 0.019 0.000 0.916 150 Q HN 0.709 nan 8.270 nan 0.000 0.417 151 A N 1.113 123.957 122.820 0.039 0.000 1.902 151 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 151 A C 1.711 179.322 177.584 0.044 0.000 1.181 151 A CA 1.709 53.776 52.037 0.051 0.000 0.623 151 A CB -0.626 18.419 19.000 0.075 0.000 0.818 151 A HN 0.364 nan 8.150 nan 0.000 0.443 152 N N 0.694 119.417 118.700 0.039 0.000 2.149 152 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 152 N C 1.741 177.210 175.510 -0.068 0.000 1.019 152 N CA 1.584 54.611 53.050 -0.037 0.000 0.857 152 N CB -0.618 37.841 38.487 -0.047 0.000 0.997 152 N HN 0.487 nan 8.380 nan 0.000 0.426 153 A N 0.743 123.545 122.820 -0.030 0.000 2.067 153 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 153 A C 1.721 179.288 177.584 -0.029 0.000 1.158 153 A CA 1.180 53.198 52.037 -0.031 0.000 0.661 153 A CB -0.092 18.899 19.000 -0.015 0.000 0.801 153 A HN 0.218 nan 8.150 nan 0.000 0.452 154 K N -1.262 119.127 120.400 -0.018 0.000 2.399 154 K HA 0.147 4.467 4.320 -0.001 0.000 0.204 154 K C -0.205 176.387 176.600 -0.012 0.000 1.023 154 K CA -0.328 55.953 56.287 -0.011 0.000 1.127 154 K CB 0.061 32.562 32.500 0.001 0.000 0.856 154 K HN 0.391 nan 8.250 nan 0.000 0.514 155 C N 3.507 122.790 119.300 -0.028 0.000 2.629 155 C HA 0.122 4.582 4.460 -0.001 0.000 0.410 155 C C -0.900 174.070 174.990 -0.035 0.000 1.339 155 C CA -1.844 57.161 59.018 -0.021 0.000 1.810 155 C CB 0.446 28.160 27.740 -0.044 0.000 2.549 155 C HN 0.335 nan 8.230 nan 0.000 0.589 156 P HA -0.086 nan 4.420 nan 0.000 0.220 156 P C 1.477 178.754 177.300 -0.038 0.000 1.148 156 P CA 1.324 64.409 63.100 -0.026 0.000 0.803 156 P CB 0.055 31.743 31.700 -0.020 0.000 0.782 157 V N -0.099 119.781 119.914 -0.056 0.000 2.302 157 V HA -0.148 3.971 4.120 -0.001 0.000 0.243 157 V C 2.562 178.638 176.094 -0.030 0.000 1.036 157 V CA 1.165 63.416 62.300 -0.083 0.000 1.020 157 V CB -1.260 30.452 31.823 -0.185 0.000 0.657 157 V HN -0.005 nan 8.190 nan 0.000 0.453 158 L N 0.883 122.061 121.223 -0.075 0.000 2.127 158 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 158 L C 2.123 178.962 176.870 -0.053 0.000 1.089 158 L CA 1.762 56.529 54.840 -0.122 0.000 0.757 158 L CB -1.115 40.709 42.059 -0.390 0.000 0.899 158 L HN 0.354 nan 8.230 nan 0.000 0.434 159 N N -0.782 117.891 118.700 -0.044 0.000 2.453 159 N HA -0.085 4.655 4.740 -0.001 0.000 0.183 159 N C 1.742 177.254 175.510 0.002 0.000 1.041 159 N CA 0.782 53.818 53.050 -0.023 0.000 0.900 159 N CB -0.014 38.458 38.487 -0.024 0.000 0.961 159 N HN 0.397 nan 8.380 nan 0.000 0.443 160 L N 0.634 121.871 121.223 0.023 0.000 2.395 160 L HA 0.112 4.451 4.340 -0.001 0.000 0.218 160 L C 0.597 177.506 176.870 0.065 0.000 1.130 160 L CA 0.285 55.154 54.840 0.047 0.000 0.826 160 L CB -0.015 42.081 42.059 0.061 0.000 0.941 160 L HN -0.005 nan 8.230 nan 0.000 0.451 161 I N 0.260 120.869 120.570 0.065 0.000 2.379 161 I HA -0.023 4.146 4.170 -0.001 0.000 0.290 161 I C 1.321 177.449 176.117 0.018 0.000 1.063 161 I CA -0.064 61.266 61.300 0.050 0.000 1.351 161 I CB 0.948 38.973 38.000 0.041 0.000 1.410 161 I HN 0.168 nan 8.210 nan 0.000 0.505 162 E N 4.278 124.487 120.200 0.015 0.000 2.035 162 E HA -0.208 4.142 4.350 -0.001 0.000 0.204 162 E C 0.331 176.929 176.600 -0.003 0.000 1.025 162 E CA 1.243 57.646 56.400 0.006 0.000 0.835 162 E CB 0.048 29.752 29.700 0.005 0.000 0.764 162 E HN 0.568 nan 8.360 nan 0.000 0.457 163 Q N 0.513 120.308 119.800 -0.008 0.000 2.281 163 Q HA 0.055 4.395 4.340 -0.001 0.000 0.267 163 Q C -1.851 174.138 176.000 -0.019 0.000 1.053 163 Q CA -1.264 54.530 55.803 -0.014 0.000 0.905 163 Q CB 0.817 29.544 28.738 -0.018 0.000 1.195 163 Q HN 0.063 nan 8.270 nan 0.000 0.398 164 P HA -0.224 nan 4.420 nan 0.000 0.216 164 P C 0.752 178.037 177.300 -0.025 0.000 1.153 164 P CA 1.460 64.547 63.100 -0.022 0.000 0.858 164 P CB 0.445 32.135 31.700 -0.018 0.000 0.789 165 Q N -0.761 119.025 119.800 -0.024 0.000 2.181 165 Q HA -0.132 4.207 4.340 -0.001 0.000 0.205 165 Q C 2.034 178.014 176.000 -0.033 0.000 0.980 165 Q CA 1.403 57.190 55.803 -0.026 0.000 0.862 165 Q CB -0.813 27.910 28.738 -0.025 0.000 0.905 165 Q HN 0.324 nan 8.270 nan 0.000 0.429 166 R N 0.245 120.722 120.500 -0.038 0.000 2.153 166 R HA 0.085 4.425 4.340 -0.001 0.000 0.218 166 R C 2.134 178.403 176.300 -0.051 0.000 1.072 166 R CA 0.713 56.781 56.100 -0.053 0.000 0.990 166 R CB -0.089 30.175 30.300 -0.061 0.000 0.889 166 R HN 0.249 nan 8.270 nan 0.000 0.452 167 R N 0.930 121.406 120.500 -0.040 0.000 2.120 167 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 167 R C 1.899 178.182 176.300 -0.030 0.000 1.123 167 R CA 1.195 57.269 56.100 -0.043 0.000 0.975 167 R CB -0.136 30.127 30.300 -0.063 0.000 0.866 167 R HN 0.336 nan 8.270 nan 0.000 0.446 168 E N -0.060 120.128 120.200 -0.020 0.000 2.160 168 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 168 E C 1.912 178.530 176.600 0.029 0.000 0.991 168 E CA 1.752 58.153 56.400 0.002 0.000 0.810 168 E CB -0.064 29.634 29.700 -0.004 0.000 0.742 168 E HN 0.475 nan 8.360 nan 0.000 0.466 169 T N -1.004 113.554 114.554 0.007 0.000 2.977 169 T HA -0.080 4.269 4.350 -0.001 0.000 0.271 169 T C 1.618 176.406 174.700 0.148 0.000 1.105 169 T CA 0.649 62.754 62.100 0.007 0.000 1.116 169 T CB -0.121 68.694 68.868 -0.088 0.000 0.878 169 T HN 0.101 nan 8.240 nan 0.000 0.509 170 L N -0.037 121.304 121.223 0.198 0.000 2.592 170 L HA 0.449 4.788 4.340 -0.001 0.000 0.227 170 L C 0.212 177.272 176.870 0.316 0.000 1.127 170 L CA -0.111 54.943 54.840 0.358 0.000 0.884 170 L CB -0.147 42.090 42.059 0.296 0.000 1.065 170 L HN 0.270 nan 8.230 nan 0.000 0.457 171 I N 0.883 121.604 120.570 0.252 0.000 2.307 171 I HA 0.289 4.458 4.170 -0.001 0.000 0.289 171 I C 0.673 176.930 176.117 0.233 0.000 1.021 171 I CA -0.222 61.184 61.300 0.176 0.000 1.224 171 I CB 1.369 39.437 38.000 0.113 0.000 1.376 171 I HN -0.050 nan 8.210 nan 0.000 0.470 172 A N 5.199 128.103 122.820 0.141 0.000 2.388 172 A HA 0.646 4.965 4.320 -0.001 0.000 0.257 172 A C 0.358 178.126 177.584 0.306 0.000 1.095 172 A CA -0.487 51.695 52.037 0.241 0.000 0.791 172 A CB 0.226 19.247 19.000 0.034 0.000 1.029 172 A HN 0.706 nan 8.150 nan 0.000 0.489 173 K N 2.622 123.210 120.400 0.314 0.000 2.253 173 K HA 0.451 4.770 4.320 -0.001 0.000 0.277 173 K C 0.163 176.923 176.600 0.266 0.000 1.053 173 K CA -0.552 55.893 56.287 0.263 0.000 0.892 173 K CB 0.400 32.991 32.500 0.150 0.000 1.102 173 K HN 0.917 nan 8.250 nan 0.000 0.469 174 R N 1.438 122.082 120.500 0.239 0.000 2.570 174 R HA 0.335 4.675 4.340 -0.001 0.000 0.277 174 R C 0.235 176.459 176.300 -0.125 0.000 1.039 174 R CA 0.726 56.740 56.100 -0.142 0.000 1.065 174 R CB -0.309 29.900 30.300 -0.151 0.000 0.964 174 R HN 0.998 nan 8.270 nan 0.000 0.428 175 C N 0.736 119.907 119.300 -0.215 0.000 3.236 175 C HA 0.728 5.187 4.460 -0.001 0.000 0.376 175 C C -0.954 173.950 174.990 -0.143 0.000 2.349 175 C CA -0.945 58.000 59.018 -0.121 0.000 1.235 175 C CB 1.390 29.093 27.740 -0.061 0.000 2.754 175 C HN 0.888 nan 8.230 nan 0.000 0.443 176 E N -0.363 119.784 120.200 -0.087 0.000 2.291 176 E HA 0.651 5.000 4.350 -0.001 0.000 0.276 176 E C -1.970 174.605 176.600 -0.042 0.000 0.896 176 E CA -0.311 56.048 56.400 -0.069 0.000 0.774 176 E CB 2.186 31.853 29.700 -0.054 0.000 1.227 176 E HN 0.647 nan 8.360 nan 0.000 0.413 177 V N 4.702 124.597 119.914 -0.030 0.000 2.409 177 V HA 0.241 4.360 4.120 -0.001 0.000 0.291 177 V C -0.648 175.445 176.094 -0.001 0.000 1.020 177 V CA -0.636 61.657 62.300 -0.012 0.000 0.848 177 V CB 1.649 33.468 31.823 -0.006 0.000 0.990 177 V HN 0.918 nan 8.190 nan 0.000 0.430 178 D N 4.510 124.910 120.400 -0.000 0.000 2.735 178 D HA -0.188 4.451 4.640 -0.001 0.000 0.235 178 D C 1.324 177.624 176.300 -0.000 0.000 1.175 178 D CA 1.420 55.422 54.000 0.003 0.000 0.683 178 D CB -0.835 39.973 40.800 0.012 0.000 1.008 178 D HN 1.361 nan 8.370 nan 0.000 0.416 179 G N -0.019 108.776 108.800 -0.008 0.000 2.296 179 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.282 179 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.282 179 G C 0.293 175.186 174.900 -0.010 0.000 1.014 179 G CA 1.206 46.299 45.100 -0.012 0.000 0.812 179 G HN 0.657 nan 8.290 nan 0.000 0.508 180 K N 0.362 120.758 120.400 -0.008 0.000 2.270 180 K HA 0.643 4.963 4.320 -0.001 0.000 0.255 180 K C 0.358 176.944 176.600 -0.024 0.000 0.936 180 K CA -0.431 55.857 56.287 0.001 0.000 0.809 180 K CB 1.046 33.563 32.500 0.028 0.000 1.131 180 K HN -0.017 nan 8.250 nan 0.000 0.427 181 T N 2.735 117.271 114.554 -0.030 0.000 2.817 181 T HA 0.466 4.816 4.350 -0.001 0.000 0.295 181 T C -0.347 174.293 174.700 -0.100 0.000 0.958 181 T CA -0.008 62.034 62.100 -0.096 0.000 1.157 181 T CB 0.436 69.244 68.868 -0.100 0.000 0.898 181 T HN 0.629 nan 8.240 nan 0.000 0.536 182 A N 3.546 126.252 122.820 -0.189 0.000 2.413 182 A HA 0.811 5.131 4.320 -0.001 0.000 0.307 182 A C -1.607 175.821 177.584 -0.261 0.000 1.087 182 A CA -0.895 51.069 52.037 -0.123 0.000 0.750 182 A CB 1.308 20.270 19.000 -0.063 0.000 1.296 182 A HN 0.773 nan 8.150 nan 0.000 0.423 183 Y N 0.075 120.417 120.300 0.070 0.000 2.386 183 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 183 Y C 0.256 176.190 175.900 0.057 0.000 1.002 183 Y CA -0.455 57.711 58.100 0.109 0.000 1.068 183 Y CB 1.995 40.583 38.460 0.214 0.000 1.203 183 Y HN 0.765 nan 8.280 nan 0.000 0.443 184 R N 3.259 123.882 120.500 0.206 0.000 2.265 184 R HA 0.497 4.837 4.340 -0.001 0.000 0.319 184 R C -1.926 174.513 176.300 0.233 0.000 1.006 184 R CA -0.535 55.628 56.100 0.105 0.000 0.880 184 R CB 0.615 30.941 30.300 0.043 0.000 1.077 184 R HN 0.654 nan 8.270 nan 0.000 0.454 185 F N 4.671 124.626 119.950 0.008 0.000 2.771 185 F HA 0.317 4.844 4.527 -0.001 0.000 0.365 185 F C -1.225 174.666 175.800 0.151 0.000 1.169 185 F CA -1.022 57.039 58.000 0.101 0.000 1.093 185 F CB 0.909 40.017 39.000 0.180 0.000 1.363 185 F HN 0.484 nan 8.300 nan 0.000 0.496 186 D N 5.962 126.199 120.400 -0.272 0.000 2.255 186 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 186 D C -0.074 175.989 176.300 -0.396 0.000 1.078 186 D CA 0.228 54.132 54.000 -0.159 0.000 0.896 186 D CB 2.219 43.047 40.800 0.046 0.000 1.194 186 D HN 0.411 nan 8.370 nan 0.000 0.429 187 I N 2.047 122.549 120.570 -0.114 0.000 2.389 187 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 187 I C 0.178 176.366 176.117 0.118 0.000 0.999 187 I CA -0.690 60.567 61.300 -0.072 0.000 1.129 187 I CB 1.223 39.274 38.000 0.085 0.000 1.288 187 I HN -0.039 nan 8.210 nan 0.000 0.444 188 R N 6.708 127.239 120.500 0.052 0.000 2.275 188 R HA 0.448 4.788 4.340 -0.001 0.000 0.326 188 R C 0.670 177.069 176.300 0.165 0.000 0.973 188 R CA -0.530 55.637 56.100 0.111 0.000 0.854 188 R CB 1.579 31.882 30.300 0.005 0.000 1.156 188 R HN 0.684 nan 8.270 nan 0.000 0.487 189 I N 0.797 121.509 120.570 0.237 0.000 2.286 189 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 189 I C 1.071 177.327 176.117 0.231 0.000 1.115 189 I CA 1.500 62.977 61.300 0.295 0.000 1.392 189 I CB 0.033 38.114 38.000 0.135 0.000 1.065 189 I HN 0.532 nan 8.210 nan 0.000 0.418 190 Q N -0.217 119.660 119.800 0.128 0.000 2.377 190 Q HA 0.475 4.815 4.340 -0.001 0.000 0.279 190 Q C -0.354 175.665 176.000 0.032 0.000 1.049 190 Q CA 0.082 55.930 55.803 0.075 0.000 0.825 190 Q CB 2.292 31.061 28.738 0.052 0.000 1.401 190 Q HN 0.293 nan 8.270 nan 0.000 0.404 191 G N 2.242 111.049 108.800 0.013 0.000 2.508 191 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 191 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 191 G C -0.693 174.190 174.900 -0.027 0.000 1.287 191 G CA -0.088 45.005 45.100 -0.012 0.000 0.916 191 G HN 0.877 nan 8.290 nan 0.000 0.574 192 E N 1.353 121.528 120.200 -0.042 0.000 2.493 192 E HA 0.383 4.733 4.350 -0.001 0.000 0.255 192 E C 1.281 177.840 176.600 -0.068 0.000 0.999 192 E CA 0.927 57.296 56.400 -0.053 0.000 0.934 192 E CB -0.437 29.226 29.700 -0.060 0.000 0.940 192 E HN 2.521 nan 8.360 nan 0.000 0.473 193 G N 3.662 112.422 108.800 -0.066 0.000 2.136 193 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.242 193 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.242 193 G C 0.092 174.938 174.900 -0.089 0.000 0.989 193 G CA 0.300 45.351 45.100 -0.080 0.000 0.682 193 G HN 0.724 nan 8.290 nan 0.000 0.522 194 E N 1.142 121.299 120.200 -0.073 0.000 2.608 194 E HA 0.229 4.578 4.350 -0.001 0.000 0.259 194 E C 0.654 177.147 176.600 -0.178 0.000 0.951 194 E CA 0.628 56.983 56.400 -0.075 0.000 0.945 194 E CB 0.223 29.906 29.700 -0.028 0.000 0.916 194 E HN 0.278 nan 8.360 nan 0.000 0.477 195 T N 3.250 117.625 114.554 -0.300 0.000 2.919 195 T HA 0.099 4.449 4.350 -0.001 0.000 0.302 195 T C -0.062 174.115 174.700 -0.872 0.000 1.031 195 T CA -0.723 61.044 62.100 -0.555 0.000 1.127 195 T CB 0.959 69.418 68.868 -0.683 0.000 0.952 195 T HN 0.250 nan 8.240 nan 0.000 0.540 196 V N 4.086 123.618 119.914 -0.636 0.000 2.572 196 V HA 0.245 4.365 4.120 -0.001 0.000 0.291 196 V C -0.313 175.240 176.094 -0.902 0.000 1.039 196 V CA 0.103 62.027 62.300 -0.626 0.000 1.055 196 V CB -0.478 31.066 31.823 -0.466 0.000 0.969 196 V HN 0.628 nan 8.190 nan 0.000 0.482 197 F N 4.292 124.009 119.950 -0.389 0.000 2.532 197 F HA 0.720 5.247 4.527 -0.000 0.000 0.321 197 F C -0.220 175.360 175.800 -0.368 0.000 1.089 197 F CA -0.961 56.854 58.000 -0.308 0.000 0.926 197 F CB 1.490 40.412 39.000 -0.130 0.000 1.168 197 F HN 0.253 nan 8.300 nan 0.000 0.459 198 F N 0.485 120.635 119.950 0.333 0.000 2.483 198 F HA 0.493 5.019 4.527 -0.001 0.000 0.329 198 F C -0.234 175.656 175.800 0.149 0.000 1.064 198 F CA -0.943 57.208 58.000 0.251 0.000 0.986 198 F CB 1.236 40.436 39.000 0.333 0.000 1.218 198 F HN 0.266 nan 8.300 nan 0.000 0.484 199 D N 1.013 121.598 120.400 0.308 0.000 2.649 199 D HA 0.578 5.218 4.640 -0.001 0.000 0.249 199 D C -1.204 175.147 176.300 0.087 0.000 1.112 199 D CA -0.182 53.842 54.000 0.039 0.000 0.850 199 D CB 1.116 41.935 40.800 0.032 0.000 1.399 199 D HN 0.290 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.940 119.950 -0.016 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 38.934 39.000 -0.109 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574