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 3pch_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 1.363 121.935 120.570 0.002 0.000 2.471 2 I HA 0.193 4.362 4.170 -0.001 0.000 0.286 2 I C 0.370 176.488 176.117 0.002 0.000 1.079 2 I CA 0.185 61.486 61.300 0.002 0.000 1.398 2 I CB 0.176 38.178 38.000 0.003 0.000 1.403 2 I HN 0.259 nan 8.210 nan 0.000 0.530 3 E N 6.132 126.333 120.200 0.002 0.000 2.176 3 E HA 0.448 4.797 4.350 -0.001 0.000 0.267 3 E C -0.596 176.005 176.600 0.001 0.000 0.893 3 E CA -0.893 55.507 56.400 0.001 0.000 0.761 3 E CB 2.664 32.364 29.700 0.001 0.000 1.133 3 E HN 0.215 nan 8.360 nan 0.000 0.409 4 L N 1.390 122.614 121.223 0.002 0.000 2.544 4 L HA 0.406 4.746 4.340 -0.001 0.000 0.256 4 L C 0.555 177.425 176.870 0.001 0.000 1.097 4 L CA -0.772 54.069 54.840 0.002 0.000 0.812 4 L CB 0.117 42.177 42.059 0.002 0.000 1.440 4 L HN 0.452 nan 8.230 nan 0.000 0.496 5 L N 1.803 123.026 121.223 0.001 0.000 2.483 5 L HA 0.162 4.501 4.340 -0.001 0.000 0.276 5 L C -1.834 175.037 176.870 0.001 0.000 1.213 5 L CA -1.459 53.381 54.840 0.000 0.000 0.843 5 L CB -0.041 42.018 42.059 0.000 0.000 1.107 5 L HN 0.469 nan 8.230 nan 0.000 0.487 6 P HA 0.137 nan 4.420 nan 0.000 0.279 6 P C -0.664 176.637 177.300 0.002 0.000 1.239 6 P CA -0.549 62.551 63.100 0.001 0.000 0.789 6 P CB 0.681 32.381 31.700 -0.000 0.000 0.933 7 E N 1.116 121.318 120.200 0.003 0.000 2.398 7 E HA 0.076 4.426 4.350 -0.001 0.000 0.263 7 E C -0.460 176.144 176.600 0.007 0.000 1.046 7 E CA -0.185 56.219 56.400 0.007 0.000 0.908 7 E CB 0.411 30.117 29.700 0.010 0.000 0.963 7 E HN 0.341 nan 8.360 nan 0.000 0.431 8 T N 5.998 120.557 114.554 0.009 0.000 2.902 8 T HA 0.130 4.479 4.350 -0.001 0.000 0.301 8 T C -2.170 172.538 174.700 0.014 0.000 1.012 8 T CA -0.999 61.106 62.100 0.009 0.000 1.151 8 T CB 0.491 69.364 68.868 0.008 0.000 0.946 8 T HN 0.399 nan 8.240 nan 0.000 0.542 9 P HA 0.209 nan 4.420 nan 0.000 0.271 9 P C -0.127 177.186 177.300 0.022 0.000 1.216 9 P CA -0.430 62.676 63.100 0.011 0.000 0.776 9 P CB 0.565 32.267 31.700 0.003 0.000 0.881 10 S N 2.028 117.746 115.700 0.030 0.000 2.593 10 S HA 0.206 4.676 4.470 -0.001 0.000 0.269 10 S C -0.405 174.216 174.600 0.035 0.000 1.334 10 S CA -0.254 57.978 58.200 0.054 0.000 1.015 10 S CB -0.093 63.149 63.200 0.071 0.000 0.912 10 S HN 0.367 nan 8.310 nan 0.000 0.541 11 Q N 1.120 120.948 119.800 0.048 0.000 2.418 11 Q HA 0.245 4.585 4.340 -0.001 0.000 0.282 11 Q C -0.598 175.430 176.000 0.047 0.000 1.044 11 Q CA -0.624 55.196 55.803 0.029 0.000 0.813 11 Q CB 1.617 30.364 28.738 0.014 0.000 1.428 11 Q HN 0.793 nan 8.270 nan 0.000 0.402 12 T N -0.087 114.485 114.554 0.029 0.000 2.932 12 T HA 0.187 4.536 4.350 -0.001 0.000 0.312 12 T C 1.199 175.918 174.700 0.031 0.000 1.071 12 T CA 0.787 62.909 62.100 0.038 0.000 1.128 12 T CB 0.558 69.429 68.868 0.005 0.000 0.984 12 T HN 0.634 nan 8.240 nan 0.000 0.549 13 A N 3.609 126.461 122.820 0.054 0.000 2.015 13 A HA 0.449 4.769 4.320 -0.001 0.000 0.219 13 A C 1.497 179.044 177.584 -0.061 0.000 1.163 13 A CA 1.093 53.125 52.037 -0.009 0.000 0.646 13 A CB -1.450 17.553 19.000 0.005 0.000 0.806 13 A HN 2.036 nan 8.150 nan 0.000 0.448 14 G N -1.525 107.240 108.800 -0.058 0.000 2.829 14 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.628 14 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.628 14 G C -1.333 173.446 174.900 -0.201 0.000 1.412 14 G CA -0.157 44.866 45.100 -0.127 0.000 0.864 14 G HN 0.221 nan 8.290 nan 0.000 0.544 15 P HA 0.035 nan 4.420 nan 0.000 0.229 15 P C 0.625 177.677 177.300 -0.414 0.000 1.160 15 P CA 1.307 64.124 63.100 -0.471 0.000 0.777 15 P CB 0.030 31.292 31.700 -0.730 0.000 0.814 16 Y N -1.285 119.002 120.300 -0.023 0.000 2.571 16 Y HA 0.159 4.709 4.550 -0.001 0.000 0.275 16 Y C 2.229 178.078 175.900 -0.085 0.000 1.179 16 Y CA -1.095 56.997 58.100 -0.013 0.000 1.242 16 Y CB -1.220 37.231 38.460 -0.016 0.000 1.126 16 Y HN -0.232 nan 8.280 nan 0.000 0.524 17 V N 0.296 120.131 119.914 -0.133 0.000 2.439 17 V HA -0.374 3.745 4.120 -0.001 0.000 0.253 17 V C 1.838 177.735 176.094 -0.328 0.000 1.074 17 V CA 2.409 64.526 62.300 -0.304 0.000 1.076 17 V CB -0.276 31.289 31.823 -0.430 0.000 0.664 17 V HN 0.558 nan 8.190 nan 0.000 0.461 18 H N -0.035 119.049 119.070 0.023 0.000 2.422 18 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 18 H C 2.184 177.513 175.328 0.001 0.000 1.098 18 H CA 2.018 58.096 56.048 0.050 0.000 1.315 18 H CB -0.362 29.522 29.762 0.203 0.000 1.382 18 H HN 0.663 nan 8.280 nan 0.000 0.523 19 I N -0.556 120.078 120.570 0.107 0.000 2.361 19 I HA -0.087 4.083 4.170 -0.001 0.000 0.251 19 I C 2.209 178.313 176.117 -0.022 0.000 1.133 19 I CA 1.871 63.197 61.300 0.043 0.000 1.413 19 I CB -0.114 37.907 38.000 0.034 0.000 1.073 19 I HN 0.220 nan 8.210 nan 0.000 0.424 20 G N 0.929 109.684 108.800 -0.074 0.000 2.608 20 G HA2 0.189 4.148 3.960 -0.001 0.000 0.210 20 G HA3 0.189 4.148 3.960 -0.001 0.000 0.210 20 G C 1.351 176.169 174.900 -0.137 0.000 1.139 20 G CA 0.216 45.250 45.100 -0.109 0.000 0.812 20 G HN 0.428 nan 8.290 nan 0.000 0.529 21 L N -0.429 120.667 121.223 -0.211 0.000 3.086 21 L HA 0.533 4.872 4.340 -0.001 0.000 0.274 21 L C 0.832 177.723 176.870 0.035 0.000 1.184 21 L CA 0.132 54.854 54.840 -0.196 0.000 1.002 21 L CB 1.077 42.728 42.059 -0.680 0.000 1.383 21 L HN 0.159 nan 8.230 nan 0.000 0.582 22 A N -0.172 122.670 122.820 0.036 0.000 3.415 22 A HA 0.421 4.741 4.320 -0.001 0.000 0.244 22 A C 0.611 178.149 177.584 -0.076 0.000 0.988 22 A CA -0.293 51.771 52.037 0.045 0.000 0.991 22 A CB 0.073 19.363 19.000 0.484 0.000 1.240 22 A HN 0.070 nan 8.150 nan 0.000 0.541 23 L N 0.309 121.458 121.223 -0.124 0.000 1.997 23 L HA -0.240 4.099 4.340 -0.001 0.000 0.216 23 L C 2.386 179.176 176.870 -0.135 0.000 1.074 23 L CA 2.633 57.413 54.840 -0.100 0.000 0.763 23 L CB -0.646 41.361 42.059 -0.086 0.000 0.890 23 L HN 0.778 nan 8.230 nan 0.000 0.434 24 E N -0.862 119.185 120.200 -0.256 0.000 2.097 24 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 24 E C 2.206 178.692 176.600 -0.190 0.000 1.000 24 E CA 1.328 57.581 56.400 -0.245 0.000 0.804 24 E CB -0.127 29.333 29.700 -0.400 0.000 0.740 24 E HN 0.487 nan 8.360 nan 0.000 0.454 25 A N 0.655 123.330 122.820 -0.242 0.000 1.930 25 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 25 A C 2.304 179.844 177.584 -0.073 0.000 1.175 25 A CA 1.477 53.363 52.037 -0.251 0.000 0.627 25 A CB -0.584 18.188 19.000 -0.380 0.000 0.815 25 A HN 0.376 nan 8.150 nan 0.000 0.443 26 A N -1.443 121.415 122.820 0.064 0.000 2.172 26 A HA 0.350 4.670 4.320 -0.001 0.000 0.216 26 A C 1.803 179.462 177.584 0.125 0.000 1.154 26 A CA 1.365 53.516 52.037 0.191 0.000 0.701 26 A CB -1.057 18.039 19.000 0.159 0.000 0.789 26 A HN 1.968 nan 8.150 nan 0.000 0.465 27 G N -0.764 108.069 108.800 0.055 0.000 2.212 27 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.255 27 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.255 27 G C -0.464 174.442 174.900 0.009 0.000 1.062 27 G CA 0.165 45.285 45.100 0.032 0.000 0.815 27 G HN 0.515 nan 8.290 nan 0.000 0.497 28 N N 0.306 119.002 118.700 -0.008 0.000 2.328 28 N HA 0.661 5.400 4.740 -0.001 0.000 0.299 28 N C -2.487 173.003 175.510 -0.034 0.000 1.179 28 N CA -1.670 51.370 53.050 -0.017 0.000 0.793 28 N CB 1.925 40.405 38.487 -0.012 0.000 1.366 28 N HN 0.074 nan 8.380 nan 0.000 0.493 29 P HA 0.056 nan 4.420 nan 0.000 0.268 29 P C -0.045 177.231 177.300 -0.039 0.000 1.205 29 P CA -0.017 63.064 63.100 -0.031 0.000 0.771 29 P CB 0.154 31.841 31.700 -0.022 0.000 0.858 30 T N 1.075 115.602 114.554 -0.046 0.000 2.862 30 T HA 0.525 4.875 4.350 -0.001 0.000 0.276 30 T C 0.511 175.196 174.700 -0.025 0.000 0.974 30 T CA -0.783 61.288 62.100 -0.049 0.000 0.966 30 T CB 1.144 69.971 68.868 -0.069 0.000 1.072 30 T HN 0.273 nan 8.240 nan 0.000 0.538 31 R N -0.120 120.370 120.500 -0.016 0.000 2.606 31 R HA 0.375 4.715 4.340 -0.001 0.000 0.249 31 R C 0.951 177.257 176.300 0.010 0.000 1.127 31 R CA -0.835 55.265 56.100 -0.001 0.000 1.133 31 R CB 0.244 30.547 30.300 0.005 0.000 1.243 31 R HN 0.611 nan 8.270 nan 0.000 0.558 32 D N 0.831 121.241 120.400 0.018 0.000 2.104 32 D HA -0.129 4.510 4.640 -0.001 0.000 0.194 32 D C -0.066 176.260 176.300 0.043 0.000 0.994 32 D CA 1.694 55.709 54.000 0.026 0.000 0.830 32 D CB 0.247 41.062 40.800 0.025 0.000 0.959 32 D HN 0.321 nan 8.370 nan 0.000 0.452 33 Q N 0.486 120.319 119.800 0.055 0.000 2.333 33 Q HA 0.322 4.662 4.340 -0.001 0.000 0.268 33 Q C -0.710 175.350 176.000 0.100 0.000 1.007 33 Q CA -0.503 55.354 55.803 0.090 0.000 0.810 33 Q CB 2.188 30.988 28.738 0.103 0.000 1.264 33 Q HN -0.009 nan 8.270 nan 0.000 0.452 34 E N 2.444 122.723 120.200 0.132 0.000 2.288 34 E HA 0.424 4.774 4.350 -0.001 0.000 0.268 34 E C -0.774 175.979 176.600 0.255 0.000 0.885 34 E CA -0.791 55.696 56.400 0.144 0.000 0.767 34 E CB 2.385 32.133 29.700 0.081 0.000 1.220 34 E HN 0.534 nan 8.360 nan 0.000 0.427 35 I N 2.280 123.008 120.570 0.262 0.000 2.312 35 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 35 I C 0.250 176.659 176.117 0.487 0.000 1.031 35 I CA -0.145 61.344 61.300 0.316 0.000 1.293 35 I CB 0.755 38.853 38.000 0.162 0.000 1.403 35 I HN 0.285 nan 8.210 nan 0.000 0.484 36 W N 5.738 127.128 121.300 0.149 0.000 3.831 36 W HA 0.177 4.836 4.660 -0.001 0.000 0.369 36 W C 0.282 176.845 176.519 0.073 0.000 1.128 36 W CA -0.545 56.863 57.345 0.105 0.000 0.988 36 W CB 1.252 30.780 29.460 0.113 0.000 1.678 36 W HN 0.531 nan 8.180 nan 0.000 0.619 37 N N 1.670 119.962 118.700 -0.680 0.000 2.370 37 N HA 0.012 4.752 4.740 -0.001 0.000 0.198 37 N C -0.220 175.252 175.510 -0.063 0.000 1.156 37 N CA 0.152 52.892 53.050 -0.516 0.000 0.839 37 N CB -0.132 37.877 38.487 -0.795 0.000 0.989 37 N HN 0.193 nan 8.380 nan 0.000 0.468 38 R N 0.454 120.991 120.500 0.061 0.000 2.332 38 R HA 0.310 4.649 4.340 -0.001 0.000 0.306 38 R C 0.253 176.594 176.300 0.068 0.000 1.117 38 R CA -0.405 55.776 56.100 0.135 0.000 1.108 38 R CB 0.285 30.663 30.300 0.129 0.000 1.126 38 R HN 0.004 nan 8.270 nan 0.000 0.548 39 L N 1.925 123.166 121.223 0.030 0.000 2.240 39 L HA 0.229 4.569 4.340 -0.001 0.000 0.211 39 L C 0.669 177.464 176.870 -0.126 0.000 1.106 39 L CA 1.065 55.833 54.840 -0.120 0.000 0.793 39 L CB 0.049 42.011 42.059 -0.162 0.000 0.927 39 L HN 0.526 nan 8.230 nan 0.000 0.446 40 A N -0.905 121.981 122.820 0.109 0.000 2.371 40 A HA 0.559 4.878 4.320 -0.001 0.000 0.311 40 A C -0.372 177.330 177.584 0.197 0.000 1.068 40 A CA -0.699 51.471 52.037 0.222 0.000 0.744 40 A CB 0.889 20.044 19.000 0.258 0.000 1.239 40 A HN -0.001 nan 8.150 nan 0.000 0.435 41 K N 2.346 122.855 120.400 0.181 0.000 2.185 41 K HA 0.294 4.614 4.320 -0.001 0.000 0.271 41 K C -1.775 174.945 176.600 0.199 0.000 1.013 41 K CA -1.722 54.647 56.287 0.137 0.000 0.943 41 K CB 0.960 33.513 32.500 0.089 0.000 0.998 41 K HN 0.322 nan 8.250 nan 0.000 0.468 42 P HA -0.240 nan 4.420 nan 0.000 0.217 42 P C 0.324 177.570 177.300 -0.090 0.000 1.148 42 P CA 1.444 64.519 63.100 -0.042 0.000 0.834 42 P CB 0.055 31.718 31.700 -0.062 0.000 0.783 43 D N -1.571 118.843 120.400 0.023 0.000 2.319 43 D HA 0.112 4.751 4.640 -0.001 0.000 0.230 43 D C 0.307 176.671 176.300 0.108 0.000 1.094 43 D CA -0.218 53.800 54.000 0.029 0.000 0.856 43 D CB -0.029 40.783 40.800 0.020 0.000 0.915 43 D HN 0.038 nan 8.370 nan 0.000 0.517 44 A N 1.962 124.928 122.820 0.244 0.000 2.316 44 A HA 0.489 4.809 4.320 -0.001 0.000 0.284 44 A C -2.336 175.379 177.584 0.218 0.000 1.115 44 A CA -1.284 50.874 52.037 0.201 0.000 0.812 44 A CB 0.441 19.559 19.000 0.197 0.000 1.064 44 A HN 0.058 nan 8.150 nan 0.000 0.489 45 P HA 0.473 nan 4.420 nan 0.000 0.272 45 P C 0.487 177.706 177.300 -0.135 0.000 1.223 45 P CA 1.184 64.273 63.100 -0.018 0.000 0.784 45 P CB 0.741 32.404 31.700 -0.062 0.000 0.923 46 G N 0.551 109.290 108.800 -0.102 0.000 2.525 46 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.685 46 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.685 46 G C -1.158 173.700 174.900 -0.070 0.000 1.290 46 G CA -0.734 44.267 45.100 -0.166 0.000 0.915 46 G HN 0.689 nan 8.290 nan 0.000 0.548 47 E N 0.564 120.699 120.200 -0.108 0.000 2.052 47 E HA 0.256 4.606 4.350 -0.001 0.000 0.283 47 E C 0.217 176.798 176.600 -0.031 0.000 1.071 47 E CA -0.510 55.877 56.400 -0.021 0.000 0.851 47 E CB -0.066 29.601 29.700 -0.055 0.000 1.066 47 E HN 0.484 nan 8.360 nan 0.000 0.396 48 H N 5.326 124.384 119.070 -0.020 0.000 2.929 48 H HA 0.156 4.712 4.556 -0.001 0.000 0.317 48 H C 0.418 175.773 175.328 0.045 0.000 1.031 48 H CA 0.326 56.387 56.048 0.021 0.000 1.466 48 H CB 0.400 30.185 29.762 0.039 0.000 1.482 48 H HN 0.484 nan 8.280 nan 0.000 0.561 49 I N 0.649 121.305 120.570 0.144 0.000 2.969 49 I HA 0.393 4.562 4.170 -0.001 0.000 0.307 49 I C -1.340 174.871 176.117 0.157 0.000 1.149 49 I CA -1.439 59.958 61.300 0.162 0.000 1.008 49 I CB 2.306 40.451 38.000 0.241 0.000 1.232 49 I HN 0.236 nan 8.210 nan 0.000 0.435 50 L N 4.605 125.905 121.223 0.127 0.000 2.307 50 L HA 0.667 5.007 4.340 -0.001 0.000 0.284 50 L C -1.466 175.455 176.870 0.085 0.000 1.023 50 L CA -0.262 54.601 54.840 0.039 0.000 0.810 50 L CB 1.453 43.521 42.059 0.014 0.000 1.231 50 L HN 0.628 nan 8.230 nan 0.000 0.423 51 L N 6.542 127.794 121.223 0.047 0.000 2.329 51 L HA 0.683 5.022 4.340 -0.001 0.000 0.279 51 L C -0.835 175.953 176.870 -0.138 0.000 1.014 51 L CA -0.855 54.050 54.840 0.107 0.000 0.814 51 L CB 1.808 44.033 42.059 0.277 0.000 1.257 51 L HN 0.617 nan 8.230 nan 0.000 0.424 52 L N 0.701 121.710 121.223 -0.356 0.000 2.540 52 L HA 1.036 5.375 4.340 -0.001 0.000 0.256 52 L C -0.863 175.438 176.870 -0.948 0.000 1.001 52 L CA -0.219 54.153 54.840 -0.780 0.000 0.843 52 L CB 1.495 43.308 42.059 -0.410 0.000 1.436 52 L HN 0.664 nan 8.230 nan 0.000 0.410 53 G N 1.066 109.054 108.800 -1.354 0.000 2.451 53 G HA2 0.511 4.470 3.960 -0.001 0.000 0.292 53 G HA3 0.511 4.470 3.960 -0.001 0.000 0.292 53 G C -2.106 172.432 174.900 -0.603 0.000 1.427 53 G CA -0.568 44.083 45.100 -0.749 0.000 0.792 53 G HN 0.785 nan 8.290 nan 0.000 0.498 54 Q N -1.308 118.383 119.800 -0.183 0.000 2.416 54 Q HA 0.722 5.061 4.340 -0.001 0.000 0.279 54 Q C -1.124 174.832 176.000 -0.074 0.000 1.101 54 Q CA -1.044 54.667 55.803 -0.153 0.000 0.830 54 Q CB 3.232 31.802 28.738 -0.279 0.000 1.402 54 Q HN 0.391 nan 8.270 nan 0.000 0.445 55 V N 1.509 121.315 119.914 -0.181 0.000 2.487 55 V HA 0.451 4.570 4.120 -0.001 0.000 0.298 55 V C -1.422 174.490 176.094 -0.303 0.000 1.028 55 V CA -0.781 61.477 62.300 -0.070 0.000 0.860 55 V CB 0.865 32.745 31.823 0.095 0.000 0.991 55 V HN 0.611 nan 8.190 nan 0.000 0.427 56 Y N 2.233 122.585 120.300 0.085 0.000 2.468 56 Y HA 0.582 5.132 4.550 -0.001 0.000 0.342 56 Y C 0.308 176.244 175.900 0.060 0.000 1.021 56 Y CA -1.111 57.029 58.100 0.067 0.000 1.079 56 Y CB 1.544 40.023 38.460 0.033 0.000 1.226 56 Y HN 0.830 nan 8.280 nan 0.000 0.460 57 D N -0.205 120.317 120.400 0.203 0.000 2.466 57 D HA 0.210 4.850 4.640 -0.001 0.000 0.262 57 D C 1.421 177.766 176.300 0.074 0.000 1.177 57 D CA -0.468 53.601 54.000 0.116 0.000 1.035 57 D CB 0.539 41.397 40.800 0.097 0.000 1.105 57 D HN 0.661 nan 8.370 nan 0.000 0.551 58 G N -0.757 108.062 108.800 0.032 0.000 2.501 58 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 58 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 58 G C 0.984 175.850 174.900 -0.057 0.000 1.114 58 G CA 0.344 45.443 45.100 -0.002 0.000 0.757 58 G HN 0.484 nan 8.290 nan 0.000 0.559 59 N N 0.087 118.713 118.700 -0.122 0.000 2.280 59 N HA 0.128 4.867 4.740 -0.001 0.000 0.192 59 N C 1.652 176.921 175.510 -0.401 0.000 1.109 59 N CA 0.819 53.689 53.050 -0.300 0.000 0.855 59 N CB 0.527 38.749 38.487 -0.441 0.000 0.974 59 N HN 0.367 nan 8.380 nan 0.000 0.482 60 G N 0.585 109.286 108.800 -0.166 0.000 2.143 60 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.249 60 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.249 60 G C -0.322 174.709 174.900 0.219 0.000 0.981 60 G CA -0.021 45.061 45.100 -0.030 0.000 0.665 60 G HN 0.549 nan 8.290 nan 0.000 0.528 61 H N -0.574 118.624 119.070 0.213 0.000 2.525 61 H HA 0.542 5.097 4.556 -0.001 0.000 0.339 61 H C 0.974 176.401 175.328 0.165 0.000 1.109 61 H CA -1.027 55.128 56.048 0.178 0.000 1.352 61 H CB 1.103 30.925 29.762 0.100 0.000 1.461 61 H HN 0.174 nan 8.280 nan 0.000 0.533 62 L N 2.964 124.316 121.223 0.215 0.000 2.490 62 L HA -0.000 4.339 4.340 -0.001 0.000 0.274 62 L C -0.195 176.699 176.870 0.041 0.000 1.201 62 L CA -0.277 54.548 54.840 -0.025 0.000 0.869 62 L CB 0.539 42.577 42.059 -0.036 0.000 1.123 62 L HN 0.416 nan 8.230 nan 0.000 0.484 63 V N 5.096 125.011 119.914 0.002 0.000 2.304 63 V HA 0.184 4.303 4.120 -0.001 0.000 0.262 63 V C 0.998 177.160 176.094 0.112 0.000 1.061 63 V CA -0.279 62.065 62.300 0.073 0.000 0.872 63 V CB 0.610 32.477 31.823 0.074 0.000 1.077 63 V HN 0.701 nan 8.190 nan 0.000 0.480 64 R N 2.023 122.611 120.500 0.147 0.000 2.313 64 R HA 0.059 4.399 4.340 -0.001 0.000 0.199 64 R C 0.238 176.766 176.300 0.380 0.000 0.958 64 R CA 0.472 56.709 56.100 0.229 0.000 1.047 64 R CB 0.103 30.542 30.300 0.231 0.000 0.955 64 R HN 0.833 nan 8.270 nan 0.000 0.481 65 D N -0.866 119.736 120.400 0.336 0.000 2.599 65 D HA -0.019 4.621 4.640 -0.001 0.000 0.249 65 D C -0.066 176.454 176.300 0.367 0.000 1.313 65 D CA -0.420 53.857 54.000 0.462 0.000 0.815 65 D CB 0.049 41.019 40.800 0.284 0.000 1.077 65 D HN -0.039 nan 8.370 nan 0.000 0.492 66 S N -0.176 115.713 115.700 0.315 0.000 2.592 66 S HA 0.532 5.001 4.470 -0.001 0.000 0.271 66 S C -0.373 174.440 174.600 0.354 0.000 1.326 66 S CA -0.793 57.566 58.200 0.265 0.000 1.024 66 S CB 0.881 64.190 63.200 0.182 0.000 0.921 66 S HN 0.205 nan 8.310 nan 0.000 0.527 67 F N 2.132 122.169 119.950 0.145 0.000 2.529 67 F HA 0.737 5.263 4.527 -0.001 0.000 0.320 67 F C -1.816 174.067 175.800 0.138 0.000 1.118 67 F CA -1.361 56.714 58.000 0.126 0.000 0.915 67 F CB 1.217 40.239 39.000 0.037 0.000 1.161 67 F HN 0.543 nan 8.300 nan 0.000 0.445 68 L N 4.884 125.644 121.223 -0.771 0.000 2.401 68 L HA 0.556 4.896 4.340 -0.001 0.000 0.266 68 L C -0.976 175.386 176.870 -0.847 0.000 0.991 68 L CA -0.633 53.827 54.840 -0.634 0.000 0.818 68 L CB 2.254 43.920 42.059 -0.654 0.000 1.321 68 L HN 0.533 nan 8.230 nan 0.000 0.413 69 E N 1.654 121.590 120.200 -0.439 0.000 2.222 69 E HA 0.699 5.048 4.350 -0.001 0.000 0.267 69 E C -1.194 175.294 176.600 -0.186 0.000 0.884 69 E CA -0.874 55.321 56.400 -0.342 0.000 0.764 69 E CB 3.098 32.818 29.700 0.034 0.000 1.169 69 E HN 0.431 nan 8.360 nan 0.000 0.413 70 V N -0.216 119.529 119.914 -0.281 0.000 2.864 70 V HA 0.683 4.802 4.120 -0.001 0.000 0.314 70 V C -1.045 175.154 176.094 0.176 0.000 1.073 70 V CA -0.777 61.478 62.300 -0.075 0.000 0.956 70 V CB 2.240 33.964 31.823 -0.164 0.000 1.023 70 V HN 0.834 nan 8.190 nan 0.000 0.435 71 W N 5.380 126.722 121.300 0.070 0.000 3.132 71 W HA 0.647 5.307 4.660 -0.000 0.000 0.337 71 W C -1.581 175.072 176.519 0.223 0.000 1.082 71 W CA -0.429 57.047 57.345 0.218 0.000 1.242 71 W CB 2.064 31.685 29.460 0.269 0.000 1.354 71 W HN 1.050 nan 8.180 nan 0.000 0.461 72 Q N 3.713 123.441 119.800 -0.121 0.000 2.482 72 Q HA 0.753 5.093 4.340 -0.001 0.000 0.286 72 Q C -1.465 174.110 176.000 -0.707 0.000 1.007 72 Q CA -0.951 54.675 55.803 -0.295 0.000 0.801 72 Q CB 1.893 30.537 28.738 -0.156 0.000 1.455 72 Q HN 0.383 nan 8.270 nan 0.000 0.398 73 A N 1.185 123.346 122.820 -1.099 0.000 2.313 73 A HA 0.468 4.788 4.320 -0.001 0.000 0.261 73 A C -0.335 176.894 177.584 -0.590 0.000 1.090 73 A CA 0.125 51.482 52.037 -1.134 0.000 0.807 73 A CB 0.054 18.424 19.000 -1.051 0.000 1.055 73 A HN 0.867 nan 8.150 nan 0.000 0.492 74 D N -0.292 119.759 120.400 -0.581 0.000 2.414 74 D HA 0.388 5.028 4.640 -0.001 0.000 0.251 74 D C 1.044 176.964 176.300 -0.634 0.000 1.252 74 D CA 0.149 53.597 54.000 -0.921 0.000 0.999 74 D CB 0.420 40.783 40.800 -0.728 0.000 1.093 74 D HN 0.479 nan 8.370 nan 0.000 0.515 75 A N -0.044 122.409 122.820 -0.613 0.000 2.131 75 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 75 A C 1.384 178.788 177.584 -0.299 0.000 1.158 75 A CA 1.052 52.845 52.037 -0.407 0.000 0.665 75 A CB -0.726 18.058 19.000 -0.358 0.000 0.795 75 A HN 0.553 nan 8.150 nan 0.000 0.460 76 N N -0.800 117.728 118.700 -0.287 0.000 2.280 76 N HA 0.171 4.911 4.740 -0.001 0.000 0.192 76 N C 0.964 176.356 175.510 -0.197 0.000 1.109 76 N CA 0.872 53.801 53.050 -0.202 0.000 0.855 76 N CB 0.421 38.813 38.487 -0.158 0.000 0.974 76 N HN 0.591 nan 8.380 nan 0.000 0.482 77 G N 1.244 109.884 108.800 -0.266 0.000 2.182 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 77 G C -0.416 174.329 174.900 -0.258 0.000 1.042 77 G CA -0.114 44.827 45.100 -0.265 0.000 0.775 77 G HN 0.377 nan 8.290 nan 0.000 0.501 78 E N -0.788 119.232 120.200 -0.299 0.000 2.199 78 E HA 0.478 4.828 4.350 -0.001 0.000 0.269 78 E C -0.970 175.453 176.600 -0.296 0.000 0.899 78 E CA -0.957 55.322 56.400 -0.203 0.000 0.772 78 E CB 1.395 31.031 29.700 -0.107 0.000 1.155 78 E HN 0.251 nan 8.360 nan 0.000 0.408 79 Y N 1.855 122.088 120.300 -0.112 0.000 2.383 79 Y HA 0.061 4.611 4.550 -0.000 0.000 0.344 79 Y C 0.342 176.216 175.900 -0.043 0.000 0.986 79 Y CA -0.442 57.544 58.100 -0.191 0.000 1.175 79 Y CB 0.838 39.190 38.460 -0.181 0.000 1.152 79 Y HN 0.187 nan 8.280 nan 0.000 0.511 80 Q N 4.112 123.964 119.800 0.087 0.000 2.503 80 Q HA 0.059 4.398 4.340 -0.001 0.000 0.227 80 Q C 0.412 176.574 176.000 0.270 0.000 1.109 80 Q CA -0.199 55.701 55.803 0.161 0.000 0.922 80 Q CB 0.659 29.499 28.738 0.170 0.000 1.249 80 Q HN 0.812 nan 8.270 nan 0.000 0.530 81 D N 0.332 120.947 120.400 0.358 0.000 2.289 81 D HA -0.056 4.584 4.640 -0.001 0.000 0.207 81 D C 0.187 176.670 176.300 0.305 0.000 0.966 81 D CA 0.076 54.362 54.000 0.477 0.000 0.868 81 D CB 0.278 41.331 40.800 0.422 0.000 0.943 81 D HN 0.268 nan 8.370 nan 0.000 0.514 82 A N 0.779 123.727 122.820 0.213 0.000 2.671 82 A HA 0.183 4.503 4.320 -0.001 0.000 0.306 82 A C -0.797 176.887 177.584 0.167 0.000 1.473 82 A CA -0.530 51.603 52.037 0.160 0.000 1.155 82 A CB -1.150 17.913 19.000 0.106 0.000 1.123 82 A HN 0.274 nan 8.150 nan 0.000 0.545 83 Y N 3.504 123.863 120.300 0.098 0.000 2.569 83 Y HA 0.249 4.798 4.550 -0.000 0.000 0.332 83 Y C 0.276 176.220 175.900 0.072 0.000 1.120 83 Y CA 0.875 59.034 58.100 0.099 0.000 1.416 83 Y CB 0.292 38.819 38.460 0.113 0.000 1.210 83 Y HN 0.701 nan 8.280 nan 0.000 0.528 84 N N 6.031 124.514 118.700 -0.360 0.000 2.455 84 N HA 0.111 4.851 4.740 -0.001 0.000 0.285 84 N C -0.195 175.124 175.510 -0.318 0.000 1.080 84 N CA -0.439 52.495 53.050 -0.194 0.000 0.932 84 N CB 1.259 39.706 38.487 -0.067 0.000 1.610 84 N HN 0.848 nan 8.380 nan 0.000 0.493 85 L N 1.944 123.070 121.223 -0.163 0.000 2.362 85 L HA -0.034 4.305 4.340 -0.001 0.000 0.219 85 L C 1.780 178.611 176.870 -0.066 0.000 1.134 85 L CA 1.002 55.782 54.840 -0.100 0.000 0.807 85 L CB 0.074 42.149 42.059 0.027 0.000 0.927 85 L HN 0.616 nan 8.230 nan 0.000 0.447 86 E N -0.219 119.949 120.200 -0.054 0.000 2.107 86 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 86 E C 0.421 177.002 176.600 -0.032 0.000 0.982 86 E CA -0.017 56.367 56.400 -0.027 0.000 0.809 86 E CB 0.180 29.873 29.700 -0.012 0.000 0.756 86 E HN 0.451 nan 8.360 nan 0.000 0.459 87 N N 0.394 119.058 118.700 -0.060 0.000 2.345 87 N HA -0.085 4.654 4.740 -0.001 0.000 0.243 87 N C 0.426 175.927 175.510 -0.015 0.000 1.246 87 N CA 0.478 53.504 53.050 -0.041 0.000 0.863 87 N CB 0.686 39.123 38.487 -0.083 0.000 1.096 87 N HN 0.084 nan 8.380 nan 0.000 0.446 88 A N 1.097 123.940 122.820 0.038 0.000 1.968 88 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 88 A C 0.326 178.000 177.584 0.151 0.000 1.169 88 A CA 0.956 53.044 52.037 0.084 0.000 0.638 88 A CB -0.146 18.909 19.000 0.092 0.000 0.812 88 A HN 0.566 nan 8.150 nan 0.000 0.446 89 F N -0.111 119.814 119.950 -0.041 0.000 2.574 89 F HA 0.520 5.047 4.527 -0.001 0.000 0.313 89 F C -1.536 174.227 175.800 -0.062 0.000 1.130 89 F CA -1.378 56.588 58.000 -0.056 0.000 0.936 89 F CB 1.495 40.446 39.000 -0.081 0.000 1.219 89 F HN -0.058 nan 8.300 nan 0.000 0.445 90 N N 3.270 121.324 118.700 -1.076 0.000 2.314 90 N HA 0.221 4.960 4.740 -0.001 0.000 0.294 90 N C -0.027 174.820 175.510 -1.106 0.000 1.029 90 N CA -0.366 52.246 53.050 -0.730 0.000 0.845 90 N CB 2.200 40.436 38.487 -0.419 0.000 1.321 90 N HN 0.580 nan 8.380 nan 0.000 0.481 91 S N 0.728 116.175 115.700 -0.422 0.000 2.453 91 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 91 S C 0.314 174.993 174.600 0.132 0.000 1.005 91 S CA 0.633 58.693 58.200 -0.234 0.000 0.949 91 S CB -0.056 62.892 63.200 -0.421 0.000 0.774 91 S HN 0.529 nan 8.310 nan 0.000 0.510 92 F N 1.021 121.144 119.950 0.288 0.000 2.443 92 F HA 0.666 5.192 4.527 -0.001 0.000 0.335 92 F C 0.298 176.231 175.800 0.223 0.000 1.104 92 F CA -0.507 57.738 58.000 0.408 0.000 1.013 92 F CB 1.218 40.479 39.000 0.436 0.000 1.136 92 F HN 0.008 nan 8.300 nan 0.000 0.470 93 G N 4.735 113.082 108.800 -0.755 0.000 2.708 93 G HA2 0.701 4.660 3.960 -0.001 0.000 0.289 93 G HA3 0.701 4.660 3.960 -0.001 0.000 0.289 93 G C -1.869 172.510 174.900 -0.868 0.000 1.416 93 G CA -1.104 43.635 45.100 -0.603 0.000 0.829 93 G HN 0.686 nan 8.290 nan 0.000 0.480 94 R N -0.842 119.321 120.500 -0.561 0.000 2.698 94 R HA 0.799 5.139 4.340 -0.001 0.000 0.275 94 R C -1.151 174.639 176.300 -0.849 0.000 1.001 94 R CA -0.710 55.069 56.100 -0.536 0.000 0.896 94 R CB 2.611 32.898 30.300 -0.021 0.000 1.218 94 R HN 0.655 nan 8.270 nan 0.000 0.462 95 T N -0.165 113.896 114.554 -0.821 0.000 2.769 95 T HA 0.808 5.158 4.350 -0.001 0.000 0.306 95 T C -1.880 172.664 174.700 -0.260 0.000 1.400 95 T CA -0.324 61.267 62.100 -0.850 0.000 1.007 95 T CB 1.844 70.383 68.868 -0.548 0.000 1.392 95 T HN 0.723 nan 8.240 nan 0.000 0.500 96 A N 1.026 123.907 122.820 0.102 0.000 2.609 96 A HA 0.828 5.147 4.320 -0.001 0.000 0.291 96 A C -0.253 177.512 177.584 0.302 0.000 1.096 96 A CA -0.411 51.833 52.037 0.344 0.000 0.684 96 A CB 1.191 20.599 19.000 0.680 0.000 1.282 96 A HN 1.175 nan 8.150 nan 0.000 0.412 97 T N -0.372 114.355 114.554 0.289 0.000 2.882 97 T HA 0.574 4.924 4.350 -0.001 0.000 0.287 97 T C 0.483 175.209 174.700 0.043 0.000 0.992 97 T CA 0.258 62.495 62.100 0.228 0.000 1.076 97 T CB 0.748 69.772 68.868 0.258 0.000 0.961 97 T HN 1.529 nan 8.240 nan 0.000 0.490 98 T N 0.938 115.497 114.554 0.007 0.000 2.940 98 T HA 0.158 4.508 4.350 -0.001 0.000 0.309 98 T C 0.631 175.333 174.700 0.003 0.000 1.056 98 T CA -0.579 61.459 62.100 -0.103 0.000 1.137 98 T CB -0.092 68.763 68.868 -0.022 0.000 0.976 98 T HN 0.424 nan 8.240 nan 0.000 0.547 99 F N 1.406 121.382 119.950 0.044 0.000 2.407 99 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 99 F C 2.067 177.890 175.800 0.037 0.000 1.097 99 F CA 0.357 58.382 58.000 0.042 0.000 1.422 99 F CB -0.665 38.354 39.000 0.032 0.000 1.067 99 F HN 0.721 nan 8.300 nan 0.000 0.539 100 D N 0.321 120.822 120.400 0.168 0.000 2.306 100 D HA 0.029 4.668 4.640 -0.001 0.000 0.239 100 D C 2.208 178.553 176.300 0.076 0.000 1.105 100 D CA 0.877 54.942 54.000 0.108 0.000 0.950 100 D CB -1.000 39.847 40.800 0.078 0.000 1.036 100 D HN 0.103 nan 8.370 nan 0.000 0.428 101 A N 0.253 123.104 122.820 0.051 0.000 1.972 101 A HA 0.212 4.531 4.320 -0.001 0.000 0.219 101 A C 2.001 179.600 177.584 0.025 0.000 1.169 101 A CA 2.278 54.334 52.037 0.032 0.000 0.635 101 A CB -1.214 17.796 19.000 0.017 0.000 0.810 101 A HN 0.897 nan 8.150 nan 0.000 0.446 102 G N -0.853 107.971 108.800 0.041 0.000 2.198 102 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 102 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 102 G C -0.112 174.795 174.900 0.011 0.000 1.042 102 G CA 0.615 45.741 45.100 0.043 0.000 0.791 102 G HN 0.828 nan 8.290 nan 0.000 0.502 103 E N 0.009 120.208 120.200 -0.002 0.000 2.199 103 E HA 0.609 4.959 4.350 -0.001 0.000 0.269 103 E C 0.604 177.200 176.600 -0.006 0.000 0.899 103 E CA -1.434 54.918 56.400 -0.082 0.000 0.772 103 E CB 1.097 30.721 29.700 -0.126 0.000 1.155 103 E HN 0.421 nan 8.360 nan 0.000 0.408 104 W N 2.706 124.004 121.300 -0.004 0.000 2.578 104 W HA 0.662 5.322 4.660 -0.000 0.000 0.353 104 W C -0.933 175.560 176.519 -0.042 0.000 1.088 104 W CA -0.888 56.444 57.345 -0.022 0.000 1.235 104 W CB 0.784 30.223 29.460 -0.035 0.000 1.362 104 W HN 0.549 nan 8.180 nan 0.000 0.592 105 T N -0.085 114.625 114.554 0.260 0.000 2.883 105 T HA 0.718 5.067 4.350 -0.001 0.000 0.301 105 T C -1.803 172.946 174.700 0.083 0.000 1.158 105 T CA -0.791 61.343 62.100 0.058 0.000 1.007 105 T CB 2.295 71.119 68.868 -0.073 0.000 1.186 105 T HN 0.569 nan 8.240 nan 0.000 0.499 106 L N 1.463 122.643 121.223 -0.070 0.000 2.482 106 L HA 0.544 4.883 4.340 -0.001 0.000 0.263 106 L C -1.452 175.232 176.870 -0.310 0.000 0.957 106 L CA -0.458 54.315 54.840 -0.112 0.000 0.836 106 L CB 2.138 44.255 42.059 0.097 0.000 1.324 106 L HN 0.875 nan 8.230 nan 0.000 0.406 107 H N 3.189 122.294 119.070 0.058 0.000 2.595 107 H HA 0.609 5.165 4.556 -0.001 0.000 0.313 107 H C -0.593 174.788 175.328 0.089 0.000 1.023 107 H CA -0.224 55.876 56.048 0.087 0.000 1.218 107 H CB 1.901 31.715 29.762 0.086 0.000 1.403 107 H HN 0.675 nan 8.280 nan 0.000 0.477 108 T N 1.598 116.255 114.554 0.171 0.000 2.612 108 T HA 0.478 4.827 4.350 -0.001 0.000 0.296 108 T C -1.077 173.637 174.700 0.022 0.000 1.148 108 T CA -0.364 61.823 62.100 0.145 0.000 1.077 108 T CB 1.036 69.991 68.868 0.146 0.000 1.591 108 T HN 0.358 nan 8.240 nan 0.000 0.479 109 V N 0.352 120.229 119.914 -0.061 0.000 2.914 109 V HA 0.773 4.893 4.120 -0.001 0.000 0.314 109 V C -0.378 175.581 176.094 -0.226 0.000 1.084 109 V CA -1.136 61.008 62.300 -0.259 0.000 0.963 109 V CB 1.501 33.024 31.823 -0.499 0.000 1.025 109 V HN 0.978 nan 8.190 nan 0.000 0.432 110 K N 3.900 124.129 120.400 -0.286 0.000 2.416 110 K HA 0.384 4.703 4.320 -0.001 0.000 0.283 110 K C -2.378 173.987 176.600 -0.392 0.000 1.037 110 K CA -1.272 54.752 56.287 -0.439 0.000 0.995 110 K CB 0.662 32.835 32.500 -0.546 0.000 0.938 110 K HN 0.676 nan 8.250 nan 0.000 0.475 111 P HA 0.098 nan 4.420 nan 0.000 0.275 111 P C -0.279 176.832 177.300 -0.314 0.000 1.227 111 P CA -0.370 62.525 63.100 -0.342 0.000 0.781 111 P CB 1.153 32.666 31.700 -0.311 0.000 0.906 112 G N 1.402 110.008 108.800 -0.323 0.000 2.562 112 G HA2 0.370 4.329 3.960 -0.001 0.000 0.275 112 G HA3 0.370 4.329 3.960 -0.001 0.000 0.275 112 G C -0.515 174.261 174.900 -0.207 0.000 1.196 112 G CA -0.555 44.398 45.100 -0.244 0.000 0.908 112 G HN 0.358 nan 8.290 nan 0.000 0.524 113 V N 0.252 120.089 119.914 -0.127 0.000 2.614 113 V HA 0.388 4.508 4.120 -0.001 0.000 0.291 113 V C 0.673 176.734 176.094 -0.055 0.000 1.049 113 V CA -0.149 62.115 62.300 -0.060 0.000 1.038 113 V CB 0.857 32.667 31.823 -0.021 0.000 0.980 113 V HN 0.752 nan 8.190 nan 0.000 0.481 114 V N 2.654 122.570 119.914 0.003 0.000 3.040 114 V HA 0.736 4.856 4.120 -0.001 0.000 0.312 114 V C -0.528 175.608 176.094 0.071 0.000 1.115 114 V CA -1.076 61.248 62.300 0.039 0.000 0.998 114 V CB 2.407 34.283 31.823 0.087 0.000 1.042 114 V HN 0.701 nan 8.190 nan 0.000 0.433 115 N N 2.944 121.679 118.700 0.057 0.000 2.492 115 N HA 0.415 5.155 4.740 -0.001 0.000 0.289 115 N C -0.231 175.304 175.510 0.042 0.000 1.133 115 N CA -0.357 52.719 53.050 0.043 0.000 0.961 115 N CB 1.196 39.699 38.487 0.028 0.000 1.186 115 N HN 1.050 nan 8.380 nan 0.000 0.493 116 N N -0.207 118.506 118.700 0.022 0.000 2.366 116 N HA 0.194 4.933 4.740 -0.001 0.000 0.277 116 N C 0.804 176.315 175.510 0.001 0.000 1.275 116 N CA -0.235 52.815 53.050 0.001 0.000 0.964 116 N CB -0.162 38.314 38.487 -0.018 0.000 1.167 116 N HN 0.413 nan 8.380 nan 0.000 0.568 117 A N -0.671 122.143 122.820 -0.009 0.000 1.940 117 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 117 A C 2.045 179.629 177.584 -0.000 0.000 1.176 117 A CA 2.173 54.207 52.037 -0.005 0.000 0.631 117 A CB -1.456 17.537 19.000 -0.011 0.000 0.814 117 A HN 0.889 nan 8.150 nan 0.000 0.446 118 A N -2.027 120.792 122.820 -0.001 0.000 2.235 118 A HA 0.400 4.719 4.320 -0.001 0.000 0.208 118 A C 1.790 179.376 177.584 0.004 0.000 1.172 118 A CA 1.246 53.284 52.037 0.001 0.000 0.786 118 A CB -0.871 18.129 19.000 0.000 0.000 0.804 118 A HN 1.919 nan 8.150 nan 0.000 0.479 119 G N -1.746 107.058 108.800 0.006 0.000 2.141 119 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.231 119 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.231 119 G C 0.057 174.963 174.900 0.010 0.000 0.984 119 G CA 0.061 45.167 45.100 0.009 0.000 0.660 119 G HN 0.824 nan 8.290 nan 0.000 0.525 120 V N 1.462 121.382 119.914 0.009 0.000 2.432 120 V HA 0.456 4.576 4.120 -0.001 0.000 0.275 120 V C -1.692 174.413 176.094 0.019 0.000 1.043 120 V CA -1.788 60.518 62.300 0.011 0.000 0.925 120 V CB 1.548 33.375 31.823 0.006 0.000 0.985 120 V HN 0.103 nan 8.190 nan 0.000 0.466 121 P HA 0.209 nan 4.420 nan 0.000 0.267 121 P C -0.318 177.013 177.300 0.052 0.000 1.205 121 P CA 0.188 63.309 63.100 0.035 0.000 0.765 121 P CB 0.393 32.110 31.700 0.028 0.000 0.828 122 M N 2.169 121.816 119.600 0.079 0.000 2.359 122 M HA 0.510 4.990 4.480 -0.001 0.000 0.322 122 M C 0.684 177.095 176.300 0.184 0.000 1.166 122 M CA -0.786 54.581 55.300 0.112 0.000 1.067 122 M CB 1.239 33.890 32.600 0.084 0.000 1.523 122 M HN 0.279 nan 8.290 nan 0.000 0.467 123 A N 2.265 125.248 122.820 0.272 0.000 2.386 123 A HA 0.458 4.777 4.320 -0.001 0.000 0.248 123 A C -2.429 175.360 177.584 0.343 0.000 1.082 123 A CA -1.265 50.961 52.037 0.316 0.000 0.789 123 A CB -0.747 18.506 19.000 0.421 0.000 1.025 123 A HN 0.445 nan 8.150 nan 0.000 0.490 124 P HA 0.095 nan 4.420 nan 0.000 0.261 124 P C -0.609 176.748 177.300 0.095 0.000 1.173 124 P CA 1.125 64.295 63.100 0.117 0.000 0.760 124 P CB 0.169 31.927 31.700 0.096 0.000 0.783 125 H N 1.590 120.563 119.070 -0.162 0.000 3.042 125 H HA 0.501 5.056 4.556 -0.001 0.000 0.346 125 H C -1.489 173.678 175.328 -0.269 0.000 1.294 125 H CA -1.006 54.753 56.048 -0.481 0.000 1.141 125 H CB 0.640 29.817 29.762 -0.974 0.000 1.872 125 H HN 0.154 nan 8.280 nan 0.000 0.541 126 I N 2.352 122.746 120.570 -0.294 0.000 2.389 126 I HA 0.164 4.334 4.170 -0.001 0.000 0.288 126 I C -0.363 175.728 176.117 -0.044 0.000 0.999 126 I CA -0.816 60.388 61.300 -0.160 0.000 1.129 126 I CB 1.500 39.415 38.000 -0.140 0.000 1.288 126 I HN 0.368 nan 8.210 nan 0.000 0.444 127 N N 7.664 126.430 118.700 0.111 0.000 2.497 127 N HA 0.472 5.211 4.740 -0.001 0.000 0.271 127 N C -0.650 174.973 175.510 0.188 0.000 1.142 127 N CA 0.066 53.240 53.050 0.206 0.000 0.965 127 N CB 1.755 40.436 38.487 0.323 0.000 1.077 127 N HN 0.449 nan 8.380 nan 0.000 0.462 128 I N 0.604 121.299 120.570 0.207 0.000 2.569 128 I HA 0.248 4.418 4.170 -0.001 0.000 0.296 128 I C -0.163 176.112 176.117 0.263 0.000 1.028 128 I CA -0.621 60.777 61.300 0.163 0.000 1.082 128 I CB 1.932 39.993 38.000 0.103 0.000 1.264 128 I HN 0.214 nan 8.210 nan 0.000 0.429 129 S N 5.517 121.324 115.700 0.178 0.000 2.605 129 S HA 0.538 5.008 4.470 -0.001 0.000 0.308 129 S C -0.892 173.667 174.600 -0.069 0.000 1.113 129 S CA -0.434 57.826 58.200 0.101 0.000 1.049 129 S CB 1.604 64.941 63.200 0.228 0.000 1.001 129 S HN 0.396 nan 8.310 nan 0.000 0.480 130 L N 4.334 125.427 121.223 -0.217 0.000 2.307 130 L HA 0.788 5.128 4.340 -0.001 0.000 0.284 130 L C -1.758 174.944 176.870 -0.280 0.000 1.023 130 L CA -0.085 54.671 54.840 -0.141 0.000 0.810 130 L CB 0.226 42.248 42.059 -0.062 0.000 1.231 130 L HN 0.511 nan 8.230 nan 0.000 0.423 131 F N 4.154 124.141 119.950 0.062 0.000 2.563 131 F HA 0.925 5.451 4.527 -0.001 0.000 0.316 131 F C 0.163 176.022 175.800 0.098 0.000 1.076 131 F CA -0.163 57.903 58.000 0.109 0.000 0.921 131 F CB 2.108 41.240 39.000 0.219 0.000 1.209 131 F HN 0.754 nan 8.300 nan 0.000 0.462 132 A N 1.692 124.649 122.820 0.228 0.000 2.550 132 A HA 0.593 4.912 4.320 -0.001 0.000 0.295 132 A C -1.122 176.496 177.584 0.056 0.000 1.001 132 A CA -1.264 50.849 52.037 0.127 0.000 0.660 132 A CB 0.994 20.062 19.000 0.112 0.000 1.308 132 A HN 0.937 nan 8.150 nan 0.000 0.426 133 R N 0.607 121.114 120.500 0.012 0.000 2.640 133 R HA 0.450 4.789 4.340 -0.001 0.000 0.270 133 R C 1.040 177.335 176.300 -0.009 0.000 1.024 133 R CA 1.187 57.271 56.100 -0.027 0.000 1.085 133 R CB 0.219 30.478 30.300 -0.069 0.000 0.963 133 R HN 2.569 nan 8.270 nan 0.000 0.426 134 G N 2.356 111.146 108.800 -0.017 0.000 2.199 134 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 134 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 134 G C 0.089 174.971 174.900 -0.029 0.000 0.982 134 G CA 0.202 45.291 45.100 -0.019 0.000 0.632 134 G HN 0.583 nan 8.290 nan 0.000 0.529 135 I N 1.847 122.402 120.570 -0.026 0.000 2.328 135 I HA 0.276 4.446 4.170 -0.001 0.000 0.287 135 I C 0.959 177.055 176.117 -0.034 0.000 1.012 135 I CA -0.985 60.282 61.300 -0.055 0.000 1.195 135 I CB 1.236 39.187 38.000 -0.082 0.000 1.350 135 I HN -0.054 nan 8.210 nan 0.000 0.464 136 N N 5.512 124.180 118.700 -0.053 0.000 2.216 136 N HA 0.072 4.811 4.740 -0.001 0.000 0.183 136 N C 0.279 175.774 175.510 -0.025 0.000 1.017 136 N CA 1.223 54.252 53.050 -0.034 0.000 0.861 136 N CB 0.737 39.200 38.487 -0.040 0.000 0.986 136 N HN 0.523 nan 8.380 nan 0.000 0.428 137 I N 1.505 122.025 120.570 -0.084 0.000 2.619 137 I HA 0.102 4.272 4.170 -0.001 0.000 0.292 137 I C -0.354 175.604 176.117 -0.264 0.000 1.100 137 I CA -0.906 60.325 61.300 -0.115 0.000 1.043 137 I CB 1.534 39.431 38.000 -0.171 0.000 1.239 137 I HN 0.109 nan 8.210 nan 0.000 0.420 138 H N 6.491 125.324 119.070 -0.395 0.000 2.913 138 H HA 0.202 4.758 4.556 -0.001 0.000 0.365 138 H C -1.202 173.715 175.328 -0.684 0.000 1.155 138 H CA -0.290 55.324 56.048 -0.724 0.000 1.417 138 H CB 0.366 29.226 29.762 -1.504 0.000 1.386 138 H HN 0.479 nan 8.280 nan 0.000 0.614 139 L N 3.038 123.893 121.223 -0.613 0.000 2.275 139 L HA 0.210 4.550 4.340 -0.001 0.000 0.288 139 L C 0.311 177.000 176.870 -0.301 0.000 1.046 139 L CA -0.587 53.911 54.840 -0.570 0.000 0.805 139 L CB 0.772 42.345 42.059 -0.810 0.000 1.193 139 L HN 0.531 nan 8.230 nan 0.000 0.426 140 H N 1.578 120.672 119.070 0.039 0.000 2.473 140 H HA 0.515 5.071 4.556 -0.001 0.000 0.327 140 H C -0.261 175.374 175.328 0.511 0.000 1.105 140 H CA -0.146 56.077 56.048 0.291 0.000 1.280 140 H CB 2.221 32.218 29.762 0.393 0.000 1.450 140 H HN 0.512 nan 8.280 nan 0.000 0.492 141 T N 1.974 116.925 114.554 0.662 0.000 2.762 141 T HA 0.507 4.857 4.350 -0.001 0.000 0.301 141 T C -0.904 174.112 174.700 0.526 0.000 1.299 141 T CA -0.774 61.692 62.100 0.610 0.000 1.005 141 T CB 1.808 70.932 68.868 0.426 0.000 1.377 141 T HN 0.606 nan 8.240 nan 0.000 0.504 142 R N 0.878 121.672 120.500 0.491 0.000 2.807 142 R HA 0.674 5.014 4.340 -0.001 0.000 0.276 142 R C -1.324 174.915 176.300 -0.101 0.000 0.979 142 R CA -0.887 55.319 56.100 0.177 0.000 0.928 142 R CB 2.142 32.539 30.300 0.162 0.000 1.191 142 R HN 0.526 nan 8.270 nan 0.000 0.471 143 L N 2.741 123.685 121.223 -0.465 0.000 2.325 143 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 143 L C -1.537 174.838 176.870 -0.825 0.000 1.004 143 L CA -0.597 53.701 54.840 -0.903 0.000 0.823 143 L CB 0.713 42.096 42.059 -1.126 0.000 1.236 143 L HN 0.560 nan 8.230 nan 0.000 0.415 144 Y N 3.559 123.497 120.300 -0.603 0.000 2.567 144 Y HA 0.556 5.106 4.550 -0.001 0.000 0.333 144 Y C -0.617 174.861 175.900 -0.703 0.000 1.106 144 Y CA -0.398 57.398 58.100 -0.506 0.000 1.157 144 Y CB 1.664 40.038 38.460 -0.143 0.000 1.277 144 Y HN 0.358 nan 8.280 nan 0.000 0.490 145 F N 0.889 120.848 119.950 0.016 0.000 2.458 145 F HA 0.216 4.742 4.527 -0.000 0.000 0.336 145 F C 1.000 176.837 175.800 0.062 0.000 1.114 145 F CA -1.173 56.755 58.000 -0.121 0.000 0.987 145 F CB 1.088 39.869 39.000 -0.365 0.000 1.130 145 F HN 0.567 nan 8.300 nan 0.000 0.458 146 D N 0.431 121.009 120.400 0.296 0.000 2.263 146 D HA -0.207 4.432 4.640 -0.001 0.000 0.208 146 D C 0.781 177.212 176.300 0.217 0.000 0.971 146 D CA 1.189 55.330 54.000 0.236 0.000 0.867 146 D CB -0.494 40.435 40.800 0.216 0.000 0.929 146 D HN 0.595 nan 8.370 nan 0.000 0.492 147 D N -0.333 120.234 120.400 0.277 0.000 2.336 147 D HA -0.010 4.629 4.640 -0.001 0.000 0.228 147 D C 0.293 176.679 176.300 0.143 0.000 1.120 147 D CA -0.088 54.027 54.000 0.191 0.000 0.839 147 D CB -0.122 40.800 40.800 0.202 0.000 0.932 147 D HN 0.101 nan 8.370 nan 0.000 0.509 148 E N 0.057 120.352 120.200 0.158 0.000 2.995 148 E HA 0.299 4.649 4.350 -0.001 0.000 0.203 148 E C 1.213 177.876 176.600 0.104 0.000 0.980 148 E CA -0.230 56.245 56.400 0.126 0.000 1.172 148 E CB 0.920 30.722 29.700 0.171 0.000 1.088 148 E HN 0.284 nan 8.360 nan 0.000 0.463 149 A N 0.950 123.821 122.820 0.085 0.000 1.903 149 A HA -0.318 4.001 4.320 -0.001 0.000 0.219 149 A C 2.119 179.727 177.584 0.039 0.000 1.191 149 A CA 1.681 53.752 52.037 0.056 0.000 0.638 149 A CB -0.296 18.732 19.000 0.047 0.000 0.823 149 A HN 0.273 nan 8.150 nan 0.000 0.451 150 Q N -1.032 118.791 119.800 0.039 0.000 2.030 150 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 150 Q C 2.534 178.552 176.000 0.030 0.000 0.986 150 Q CA 1.669 57.489 55.803 0.028 0.000 0.843 150 Q CB -0.420 28.333 28.738 0.024 0.000 0.904 150 Q HN 0.714 nan 8.270 nan 0.000 0.420 151 A N 1.478 124.326 122.820 0.047 0.000 1.902 151 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 151 A C 1.769 179.386 177.584 0.056 0.000 1.181 151 A CA 1.647 53.720 52.037 0.060 0.000 0.623 151 A CB -0.591 18.460 19.000 0.085 0.000 0.818 151 A HN 0.317 nan 8.150 nan 0.000 0.443 152 N N 0.736 119.467 118.700 0.053 0.000 2.104 152 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 152 N C 1.815 177.290 175.510 -0.057 0.000 1.024 152 N CA 1.715 54.752 53.050 -0.021 0.000 0.853 152 N CB -0.692 37.778 38.487 -0.029 0.000 1.008 152 N HN 0.480 nan 8.380 nan 0.000 0.424 153 A N 0.979 123.786 122.820 -0.022 0.000 1.978 153 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 153 A C 1.834 179.405 177.584 -0.023 0.000 1.170 153 A CA 1.351 53.374 52.037 -0.024 0.000 0.636 153 A CB -0.154 18.842 19.000 -0.008 0.000 0.810 153 A HN 0.243 nan 8.150 nan 0.000 0.448 154 K N -1.395 118.999 120.400 -0.010 0.000 2.358 154 K HA 0.117 4.437 4.320 -0.001 0.000 0.197 154 K C 0.095 176.693 176.600 -0.003 0.000 1.025 154 K CA -0.214 56.071 56.287 -0.004 0.000 1.104 154 K CB -0.135 32.370 32.500 0.008 0.000 0.855 154 K HN 0.419 nan 8.250 nan 0.000 0.531 155 C N 3.820 123.111 119.300 -0.014 0.000 2.633 155 C HA 0.077 4.536 4.460 -0.001 0.000 0.415 155 C C -1.001 173.976 174.990 -0.022 0.000 1.393 155 C CA -1.593 57.422 59.018 -0.004 0.000 1.700 155 C CB 0.358 28.087 27.740 -0.018 0.000 2.541 155 C HN 0.291 nan 8.230 nan 0.000 0.603 156 P HA -0.082 nan 4.420 nan 0.000 0.220 156 P C 1.452 178.737 177.300 -0.026 0.000 1.148 156 P CA 1.220 64.310 63.100 -0.016 0.000 0.803 156 P CB 0.024 31.716 31.700 -0.014 0.000 0.782 157 V N -0.489 119.402 119.914 -0.038 0.000 2.331 157 V HA -0.127 3.992 4.120 -0.001 0.000 0.242 157 V C 2.460 178.549 176.094 -0.008 0.000 1.034 157 V CA 1.078 63.346 62.300 -0.054 0.000 1.027 157 V CB -1.192 30.546 31.823 -0.141 0.000 0.667 157 V HN -0.012 nan 8.190 nan 0.000 0.457 158 L N 0.965 122.145 121.223 -0.071 0.000 2.042 158 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 158 L C 2.152 178.990 176.870 -0.052 0.000 1.076 158 L CA 1.809 56.568 54.840 -0.134 0.000 0.749 158 L CB -1.178 40.647 42.059 -0.390 0.000 0.893 158 L HN 0.359 nan 8.230 nan 0.000 0.432 159 N N -0.765 117.910 118.700 -0.042 0.000 2.520 159 N HA -0.109 4.631 4.740 -0.001 0.000 0.185 159 N C 1.787 177.301 175.510 0.006 0.000 1.068 159 N CA 0.725 53.763 53.050 -0.019 0.000 0.911 159 N CB -0.064 38.411 38.487 -0.020 0.000 0.961 159 N HN 0.392 nan 8.380 nan 0.000 0.446 160 L N 0.528 121.768 121.223 0.029 0.000 2.313 160 L HA 0.113 4.452 4.340 -0.001 0.000 0.214 160 L C 0.579 177.488 176.870 0.066 0.000 1.119 160 L CA 0.274 55.146 54.840 0.053 0.000 0.809 160 L CB 0.016 42.120 42.059 0.075 0.000 0.933 160 L HN 0.003 nan 8.230 nan 0.000 0.449 161 I N 0.228 120.836 120.570 0.064 0.000 2.436 161 I HA -0.038 4.131 4.170 -0.001 0.000 0.289 161 I C 1.318 177.443 176.117 0.013 0.000 1.083 161 I CA -0.038 61.287 61.300 0.041 0.000 1.372 161 I CB 0.915 38.931 38.000 0.027 0.000 1.408 161 I HN 0.179 nan 8.210 nan 0.000 0.516 162 E N 4.406 124.612 120.200 0.011 0.000 2.013 162 E HA -0.197 4.153 4.350 -0.001 0.000 0.202 162 E C 0.310 176.906 176.600 -0.006 0.000 1.018 162 E CA 1.194 57.596 56.400 0.003 0.000 0.834 162 E CB 0.051 29.753 29.700 0.002 0.000 0.770 162 E HN 0.576 nan 8.360 nan 0.000 0.459 163 Q N 0.719 120.511 119.800 -0.013 0.000 2.286 163 Q HA 0.051 4.390 4.340 -0.001 0.000 0.265 163 Q C -1.874 174.112 176.000 -0.024 0.000 1.080 163 Q CA -1.251 54.541 55.803 -0.018 0.000 0.906 163 Q CB 0.781 29.506 28.738 -0.022 0.000 1.227 163 Q HN 0.087 nan 8.270 nan 0.000 0.409 164 P HA -0.216 nan 4.420 nan 0.000 0.216 164 P C 0.763 178.046 177.300 -0.028 0.000 1.150 164 P CA 1.393 64.478 63.100 -0.025 0.000 0.843 164 P CB 0.450 32.138 31.700 -0.020 0.000 0.787 165 Q N -0.861 118.923 119.800 -0.027 0.000 2.226 165 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 165 Q C 2.106 178.083 176.000 -0.038 0.000 0.975 165 Q CA 1.328 57.114 55.803 -0.029 0.000 0.866 165 Q CB -0.715 28.007 28.738 -0.028 0.000 0.915 165 Q HN 0.312 nan 8.270 nan 0.000 0.440 166 R N 0.129 120.602 120.500 -0.044 0.000 2.115 166 R HA 0.053 4.393 4.340 -0.001 0.000 0.226 166 R C 2.155 178.417 176.300 -0.062 0.000 1.100 166 R CA 0.833 56.895 56.100 -0.062 0.000 0.980 166 R CB -0.099 30.159 30.300 -0.071 0.000 0.875 166 R HN 0.216 nan 8.270 nan 0.000 0.445 167 R N 0.866 121.336 120.500 -0.050 0.000 2.105 167 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 167 R C 2.017 178.293 176.300 -0.039 0.000 1.135 167 R CA 1.309 57.376 56.100 -0.054 0.000 0.967 167 R CB -0.136 30.122 30.300 -0.071 0.000 0.861 167 R HN 0.340 nan 8.270 nan 0.000 0.442 168 E N -0.155 120.029 120.200 -0.027 0.000 2.118 168 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 168 E C 1.965 178.578 176.600 0.023 0.000 0.992 168 E CA 1.794 58.192 56.400 -0.002 0.000 0.804 168 E CB -0.145 29.551 29.700 -0.008 0.000 0.741 168 E HN 0.491 nan 8.360 nan 0.000 0.458 169 T N -0.720 113.832 114.554 -0.004 0.000 2.946 169 T HA -0.111 4.238 4.350 -0.001 0.000 0.271 169 T C 1.679 176.450 174.700 0.118 0.000 1.104 169 T CA 0.744 62.838 62.100 -0.010 0.000 1.114 169 T CB -0.150 68.658 68.868 -0.099 0.000 0.867 169 T HN 0.098 nan 8.240 nan 0.000 0.513 170 L N -0.198 121.133 121.223 0.180 0.000 2.607 170 L HA 0.446 4.786 4.340 -0.001 0.000 0.228 170 L C 0.343 177.422 176.870 0.349 0.000 1.123 170 L CA -0.089 54.972 54.840 0.369 0.000 0.890 170 L CB -0.013 42.209 42.059 0.272 0.000 1.103 170 L HN 0.282 nan 8.230 nan 0.000 0.468 171 I N 0.931 121.653 120.570 0.252 0.000 2.297 171 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 171 I C 0.717 176.983 176.117 0.248 0.000 1.033 171 I CA -0.251 61.162 61.300 0.187 0.000 1.253 171 I CB 1.276 39.343 38.000 0.113 0.000 1.396 171 I HN -0.043 nan 8.210 nan 0.000 0.476 172 A N 5.336 128.272 122.820 0.194 0.000 2.425 172 A HA 0.597 4.917 4.320 -0.001 0.000 0.249 172 A C 0.403 178.179 177.584 0.319 0.000 1.084 172 A CA -0.439 51.764 52.037 0.277 0.000 0.781 172 A CB 0.160 19.222 19.000 0.104 0.000 1.019 172 A HN 0.707 nan 8.150 nan 0.000 0.490 173 K N 2.829 123.416 120.400 0.311 0.000 2.253 173 K HA 0.432 4.751 4.320 -0.001 0.000 0.277 173 K C 0.205 176.957 176.600 0.254 0.000 1.053 173 K CA -0.568 55.872 56.287 0.255 0.000 0.892 173 K CB 0.407 32.995 32.500 0.145 0.000 1.102 173 K HN 0.905 nan 8.250 nan 0.000 0.469 174 R N 1.243 121.882 120.500 0.232 0.000 2.623 174 R HA 0.348 4.688 4.340 -0.001 0.000 0.271 174 R C 0.137 176.354 176.300 -0.139 0.000 1.043 174 R CA 0.736 56.726 56.100 -0.184 0.000 1.083 174 R CB -0.196 29.992 30.300 -0.187 0.000 0.974 174 R HN 1.005 nan 8.270 nan 0.000 0.436 175 C N 0.481 119.644 119.300 -0.229 0.000 3.311 175 C HA 0.692 5.151 4.460 -0.001 0.000 0.366 175 C C -0.950 173.951 174.990 -0.148 0.000 1.694 175 C CA -1.001 57.941 59.018 -0.126 0.000 1.244 175 C CB 1.464 29.164 27.740 -0.067 0.000 2.038 175 C HN 0.892 nan 8.230 nan 0.000 0.436 176 E N -0.320 119.827 120.200 -0.088 0.000 2.275 176 E HA 0.696 5.045 4.350 -0.001 0.000 0.270 176 E C -1.918 174.657 176.600 -0.042 0.000 0.882 176 E CA -0.409 55.950 56.400 -0.069 0.000 0.758 176 E CB 2.242 31.910 29.700 -0.053 0.000 1.195 176 E HN 0.641 nan 8.360 nan 0.000 0.419 177 V N 4.772 124.668 119.914 -0.030 0.000 2.443 177 V HA 0.228 4.347 4.120 -0.001 0.000 0.293 177 V C -0.736 175.358 176.094 -0.000 0.000 1.021 177 V CA -0.640 61.652 62.300 -0.012 0.000 0.848 177 V CB 1.635 33.454 31.823 -0.006 0.000 0.998 177 V HN 0.938 nan 8.190 nan 0.000 0.424 178 D N 4.133 124.533 120.400 -0.000 0.000 2.708 178 D HA -0.181 4.458 4.640 -0.001 0.000 0.236 178 D C 1.248 177.548 176.300 -0.001 0.000 1.146 178 D CA 1.444 55.446 54.000 0.003 0.000 0.662 178 D CB -0.913 39.894 40.800 0.012 0.000 1.059 178 D HN 1.416 nan 8.370 nan 0.000 0.428 179 G N -0.012 108.783 108.800 -0.008 0.000 2.341 179 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.292 179 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.292 179 G C 0.175 175.069 174.900 -0.010 0.000 1.021 179 G CA 1.057 46.150 45.100 -0.012 0.000 0.905 179 G HN 0.599 nan 8.290 nan 0.000 0.508 180 K N 0.303 120.698 120.400 -0.008 0.000 2.324 180 K HA 0.654 4.974 4.320 -0.001 0.000 0.253 180 K C 0.402 176.989 176.600 -0.021 0.000 0.932 180 K CA -0.494 55.794 56.287 0.002 0.000 0.799 180 K CB 1.020 33.537 32.500 0.028 0.000 1.154 180 K HN 0.001 nan 8.250 nan 0.000 0.425 181 T N 2.695 117.234 114.554 -0.024 0.000 2.829 181 T HA 0.472 4.822 4.350 -0.001 0.000 0.293 181 T C -0.342 174.306 174.700 -0.087 0.000 0.970 181 T CA 0.162 62.211 62.100 -0.085 0.000 1.168 181 T CB 0.370 69.199 68.868 -0.066 0.000 0.911 181 T HN 0.622 nan 8.240 nan 0.000 0.535 182 A N 3.458 126.159 122.820 -0.198 0.000 2.454 182 A HA 0.806 5.125 4.320 -0.001 0.000 0.302 182 A C -1.689 175.716 177.584 -0.299 0.000 1.079 182 A CA -0.893 51.064 52.037 -0.132 0.000 0.731 182 A CB 1.343 20.301 19.000 -0.069 0.000 1.299 182 A HN 0.771 nan 8.150 nan 0.000 0.413 183 Y N 0.022 120.367 120.300 0.076 0.000 2.386 183 Y HA 0.560 5.109 4.550 -0.001 0.000 0.334 183 Y C 0.164 176.102 175.900 0.064 0.000 1.002 183 Y CA -0.461 57.708 58.100 0.116 0.000 1.068 183 Y CB 1.980 40.573 38.460 0.221 0.000 1.203 183 Y HN 0.773 nan 8.280 nan 0.000 0.443 184 R N 3.473 124.100 120.500 0.210 0.000 2.265 184 R HA 0.517 4.857 4.340 -0.001 0.000 0.319 184 R C -1.917 174.522 176.300 0.233 0.000 1.006 184 R CA -0.510 55.657 56.100 0.111 0.000 0.880 184 R CB 0.565 30.892 30.300 0.045 0.000 1.077 184 R HN 0.671 nan 8.270 nan 0.000 0.454 185 F N 4.814 124.777 119.950 0.021 0.000 2.771 185 F HA 0.324 4.850 4.527 -0.001 0.000 0.365 185 F C -1.243 174.653 175.800 0.159 0.000 1.169 185 F CA -0.920 57.147 58.000 0.112 0.000 1.093 185 F CB 0.943 40.049 39.000 0.177 0.000 1.363 185 F HN 0.494 nan 8.300 nan 0.000 0.496 186 D N 6.097 126.362 120.400 -0.226 0.000 2.255 186 D HA 0.428 5.067 4.640 -0.001 0.000 0.249 186 D C -0.055 176.029 176.300 -0.360 0.000 1.078 186 D CA 0.207 54.129 54.000 -0.129 0.000 0.896 186 D CB 2.195 43.041 40.800 0.078 0.000 1.194 186 D HN 0.407 nan 8.370 nan 0.000 0.429 187 I N 1.887 122.402 120.570 -0.091 0.000 2.378 187 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 187 I C 0.214 176.410 176.117 0.133 0.000 0.992 187 I CA -0.728 60.538 61.300 -0.058 0.000 1.154 187 I CB 1.320 39.386 38.000 0.111 0.000 1.315 187 I HN -0.036 nan 8.210 nan 0.000 0.448 188 R N 6.368 126.917 120.500 0.082 0.000 2.288 188 R HA 0.465 4.805 4.340 -0.001 0.000 0.326 188 R C 0.690 177.112 176.300 0.204 0.000 0.959 188 R CA -0.551 55.638 56.100 0.148 0.000 0.834 188 R CB 1.762 32.092 30.300 0.049 0.000 1.157 188 R HN 0.682 nan 8.270 nan 0.000 0.470 189 I N 0.831 121.560 120.570 0.265 0.000 2.315 189 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 189 I C 0.965 177.230 176.117 0.246 0.000 1.117 189 I CA 1.473 62.961 61.300 0.312 0.000 1.404 189 I CB 0.078 38.149 38.000 0.118 0.000 1.071 189 I HN 0.542 nan 8.210 nan 0.000 0.419 190 Q N -0.402 119.480 119.800 0.138 0.000 2.391 190 Q HA 0.469 4.809 4.340 -0.001 0.000 0.279 190 Q C -0.432 175.589 176.000 0.036 0.000 1.028 190 Q CA 0.138 55.989 55.803 0.080 0.000 0.836 190 Q CB 2.335 31.103 28.738 0.050 0.000 1.414 190 Q HN 0.306 nan 8.270 nan 0.000 0.397 191 G N 2.169 110.978 108.800 0.015 0.000 2.482 191 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.214 191 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.214 191 G C -0.786 174.099 174.900 -0.026 0.000 1.271 191 G CA -0.134 44.959 45.100 -0.012 0.000 0.944 191 G HN 0.790 nan 8.290 nan 0.000 0.568 192 E N 1.443 121.618 120.200 -0.041 0.000 2.417 192 E HA 0.385 4.735 4.350 -0.001 0.000 0.261 192 E C 1.301 177.864 176.600 -0.062 0.000 1.000 192 E CA 0.952 57.322 56.400 -0.051 0.000 0.919 192 E CB -0.337 29.328 29.700 -0.059 0.000 0.955 192 E HN 2.492 nan 8.360 nan 0.000 0.455 193 G N 3.892 112.655 108.800 -0.062 0.000 2.160 193 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.251 193 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.251 193 G C 0.100 174.949 174.900 -0.084 0.000 1.008 193 G CA 0.496 45.551 45.100 -0.074 0.000 0.724 193 G HN 0.741 nan 8.290 nan 0.000 0.514 194 E N 1.023 121.182 120.200 -0.069 0.000 2.529 194 E HA 0.255 4.605 4.350 -0.001 0.000 0.259 194 E C 0.633 177.120 176.600 -0.188 0.000 0.966 194 E CA 0.471 56.829 56.400 -0.070 0.000 0.937 194 E CB 0.227 29.914 29.700 -0.021 0.000 0.923 194 E HN 0.244 nan 8.360 nan 0.000 0.468 195 T N 3.589 117.957 114.554 -0.309 0.000 2.916 195 T HA 0.095 4.445 4.350 -0.001 0.000 0.303 195 T C -0.091 174.032 174.700 -0.961 0.000 1.025 195 T CA -0.689 61.073 62.100 -0.563 0.000 1.142 195 T CB 0.931 69.447 68.868 -0.587 0.000 0.947 195 T HN 0.294 nan 8.240 nan 0.000 0.544 196 V N 4.332 123.837 119.914 -0.682 0.000 2.572 196 V HA 0.252 4.372 4.120 -0.001 0.000 0.291 196 V C -0.263 175.246 176.094 -0.974 0.000 1.039 196 V CA 0.134 62.025 62.300 -0.681 0.000 1.055 196 V CB -0.483 31.042 31.823 -0.497 0.000 0.969 196 V HN 0.641 nan 8.190 nan 0.000 0.482 197 F N 4.122 123.843 119.950 -0.381 0.000 2.546 197 F HA 0.739 5.266 4.527 -0.000 0.000 0.320 197 F C -0.263 175.315 175.800 -0.370 0.000 1.076 197 F CA -0.856 56.963 58.000 -0.302 0.000 0.928 197 F CB 1.398 40.323 39.000 -0.126 0.000 1.189 197 F HN 0.240 nan 8.300 nan 0.000 0.465 198 F N 0.228 120.378 119.950 0.334 0.000 2.541 198 F HA 0.504 5.031 4.527 -0.001 0.000 0.331 198 F C -0.318 175.581 175.800 0.165 0.000 1.057 198 F CA -0.929 57.227 58.000 0.261 0.000 0.975 198 F CB 1.315 40.534 39.000 0.365 0.000 1.246 198 F HN 0.292 nan 8.300 nan 0.000 0.484 199 D N 0.660 121.263 120.400 0.338 0.000 2.646 199 D HA 0.618 5.258 4.640 -0.001 0.000 0.245 199 D C -1.189 175.180 176.300 0.116 0.000 1.099 199 D CA -0.174 53.868 54.000 0.069 0.000 0.849 199 D CB 1.346 42.172 40.800 0.044 0.000 1.448 199 D HN 0.292 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.983 119.950 0.055 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 200 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574