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 3pck_1_F 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 0.001 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 1.454 122.025 120.570 0.002 0.000 2.471 2 I HA 0.195 4.365 4.170 -0.001 0.000 0.286 2 I C 0.254 176.372 176.117 0.002 0.000 1.079 2 I CA 0.072 61.373 61.300 0.002 0.000 1.398 2 I CB 0.336 38.337 38.000 0.002 0.000 1.403 2 I HN 0.282 nan 8.210 nan 0.000 0.530 3 E N 5.958 126.159 120.200 0.001 0.000 2.176 3 E HA 0.435 4.785 4.350 -0.001 0.000 0.267 3 E C -0.501 176.100 176.600 0.001 0.000 0.893 3 E CA -0.954 55.447 56.400 0.001 0.000 0.761 3 E CB 2.592 32.292 29.700 0.000 0.000 1.133 3 E HN 0.231 nan 8.360 nan 0.000 0.409 4 L N 1.502 122.725 121.223 0.001 0.000 2.567 4 L HA 0.354 4.694 4.340 -0.001 0.000 0.238 4 L C 0.484 177.354 176.870 0.001 0.000 1.168 4 L CA -0.530 54.311 54.840 0.001 0.000 0.817 4 L CB 0.167 42.227 42.059 0.002 0.000 1.409 4 L HN 0.439 nan 8.230 nan 0.000 0.502 5 L N 1.650 122.873 121.223 0.000 0.000 2.439 5 L HA 0.230 4.569 4.340 -0.001 0.000 0.269 5 L C -1.855 175.016 176.870 0.001 0.000 1.179 5 L CA -1.642 53.198 54.840 -0.000 0.000 0.828 5 L CB -0.113 41.946 42.059 -0.000 0.000 1.106 5 L HN 0.479 nan 8.230 nan 0.000 0.467 6 P HA 0.131 nan 4.420 nan 0.000 0.280 6 P C -0.673 176.628 177.300 0.002 0.000 1.244 6 P CA -0.541 62.559 63.100 0.000 0.000 0.784 6 P CB 0.710 32.410 31.700 -0.001 0.000 0.913 7 E N 1.478 121.679 120.200 0.003 0.000 2.398 7 E HA 0.072 4.422 4.350 -0.001 0.000 0.263 7 E C -0.512 176.092 176.600 0.007 0.000 1.046 7 E CA -0.275 56.129 56.400 0.007 0.000 0.908 7 E CB 0.356 30.062 29.700 0.010 0.000 0.963 7 E HN 0.339 nan 8.360 nan 0.000 0.431 8 T N 6.355 120.915 114.554 0.009 0.000 2.867 8 T HA 0.108 4.457 4.350 -0.001 0.000 0.297 8 T C -2.177 172.531 174.700 0.014 0.000 0.989 8 T CA -0.939 61.166 62.100 0.009 0.000 1.159 8 T CB 0.366 69.239 68.868 0.009 0.000 0.928 8 T HN 0.415 nan 8.240 nan 0.000 0.538 9 P HA 0.199 nan 4.420 nan 0.000 0.271 9 P C -0.081 177.230 177.300 0.019 0.000 1.216 9 P CA -0.358 62.746 63.100 0.008 0.000 0.771 9 P CB 0.557 32.257 31.700 0.001 0.000 0.864 10 S N 2.211 117.925 115.700 0.024 0.000 2.593 10 S HA 0.237 4.707 4.470 -0.001 0.000 0.269 10 S C -0.424 174.194 174.600 0.031 0.000 1.334 10 S CA -0.282 57.947 58.200 0.048 0.000 1.015 10 S CB -0.029 63.201 63.200 0.051 0.000 0.912 10 S HN 0.361 nan 8.310 nan 0.000 0.541 11 Q N 0.928 120.757 119.800 0.048 0.000 2.462 11 Q HA 0.247 4.586 4.340 -0.001 0.000 0.285 11 Q C -0.617 175.413 176.000 0.050 0.000 1.035 11 Q CA -0.642 55.178 55.803 0.030 0.000 0.799 11 Q CB 1.517 30.266 28.738 0.018 0.000 1.452 11 Q HN 0.775 nan 8.270 nan 0.000 0.404 12 T N -0.005 114.566 114.554 0.029 0.000 2.937 12 T HA 0.164 4.514 4.350 -0.001 0.000 0.316 12 T C 1.184 175.909 174.700 0.043 0.000 1.079 12 T CA 0.849 62.972 62.100 0.038 0.000 1.131 12 T CB 0.525 69.395 68.868 0.003 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.549 13 A N 3.386 126.249 122.820 0.072 0.000 2.014 13 A HA 0.474 4.793 4.320 -0.001 0.000 0.218 13 A C 1.451 179.008 177.584 -0.045 0.000 1.163 13 A CA 1.095 53.140 52.037 0.012 0.000 0.652 13 A CB -1.348 17.678 19.000 0.043 0.000 0.808 13 A HN 1.992 nan 8.150 nan 0.000 0.449 14 G N -1.663 107.111 108.800 -0.044 0.000 2.756 14 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.678 14 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.678 14 G C -1.410 173.387 174.900 -0.172 0.000 1.349 14 G CA -0.186 44.850 45.100 -0.107 0.000 0.847 14 G HN 0.172 nan 8.290 nan 0.000 0.548 15 P HA -0.003 nan 4.420 nan 0.000 0.222 15 P C 0.787 177.874 177.300 -0.355 0.000 1.153 15 P CA 1.427 64.260 63.100 -0.445 0.000 0.798 15 P CB 0.004 31.231 31.700 -0.789 0.000 0.796 16 Y N -0.988 119.328 120.300 0.026 0.000 2.532 16 Y HA 0.131 4.681 4.550 -0.001 0.000 0.283 16 Y C 2.283 178.178 175.900 -0.009 0.000 1.181 16 Y CA -1.105 57.028 58.100 0.055 0.000 1.256 16 Y CB -1.385 37.085 38.460 0.017 0.000 1.112 16 Y HN -0.221 nan 8.280 nan 0.000 0.521 17 V N 0.353 120.227 119.914 -0.067 0.000 2.370 17 V HA -0.395 3.724 4.120 -0.001 0.000 0.252 17 V C 1.909 177.830 176.094 -0.287 0.000 1.068 17 V CA 2.461 64.596 62.300 -0.274 0.000 1.061 17 V CB -0.245 31.308 31.823 -0.449 0.000 0.656 17 V HN 0.530 nan 8.190 nan 0.000 0.455 18 H N 0.548 119.647 119.070 0.048 0.000 2.319 18 H HA -0.189 4.366 4.556 -0.001 0.000 0.297 18 H C 2.263 177.608 175.328 0.027 0.000 1.097 18 H CA 2.506 58.606 56.048 0.086 0.000 1.285 18 H CB -0.601 29.311 29.762 0.249 0.000 1.368 18 H HN 0.652 nan 8.280 nan 0.000 0.495 19 I N -0.699 119.968 120.570 0.162 0.000 2.315 19 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 19 I C 2.258 178.377 176.117 0.004 0.000 1.125 19 I CA 2.080 63.423 61.300 0.071 0.000 1.392 19 I CB -0.426 37.607 38.000 0.056 0.000 1.065 19 I HN 0.270 nan 8.210 nan 0.000 0.424 20 G N 1.226 110.001 108.800 -0.042 0.000 2.510 20 G HA2 0.178 4.137 3.960 -0.001 0.000 0.212 20 G HA3 0.178 4.137 3.960 -0.001 0.000 0.212 20 G C 1.475 176.311 174.900 -0.107 0.000 1.151 20 G CA 0.296 45.345 45.100 -0.084 0.000 0.817 20 G HN 0.438 nan 8.290 nan 0.000 0.534 21 L N -0.417 120.707 121.223 -0.164 0.000 2.966 21 L HA 0.519 4.859 4.340 -0.001 0.000 0.262 21 L C 0.828 177.742 176.870 0.073 0.000 1.165 21 L CA 0.166 54.929 54.840 -0.129 0.000 0.978 21 L CB 0.986 42.719 42.059 -0.542 0.000 1.337 21 L HN 0.195 nan 8.230 nan 0.000 0.563 22 A N -0.156 122.701 122.820 0.062 0.000 3.474 22 A HA 0.396 4.715 4.320 -0.001 0.000 0.251 22 A C 0.577 178.129 177.584 -0.052 0.000 1.062 22 A CA -0.328 51.739 52.037 0.050 0.000 0.945 22 A CB 0.051 19.282 19.000 0.385 0.000 1.296 22 A HN 0.068 nan 8.150 nan 0.000 0.592 23 L N 0.536 121.701 121.223 -0.097 0.000 2.010 23 L HA -0.289 4.050 4.340 -0.001 0.000 0.219 23 L C 2.674 179.471 176.870 -0.121 0.000 1.077 23 L CA 2.810 57.602 54.840 -0.081 0.000 0.773 23 L CB -0.694 41.324 42.059 -0.069 0.000 0.892 23 L HN 0.758 nan 8.230 nan 0.000 0.436 24 E N 0.059 120.109 120.200 -0.250 0.000 2.033 24 E HA -0.265 4.085 4.350 -0.001 0.000 0.199 24 E C 2.155 178.648 176.600 -0.178 0.000 1.011 24 E CA 1.603 57.858 56.400 -0.242 0.000 0.815 24 E CB -1.249 28.217 29.700 -0.390 0.000 0.755 24 E HN 0.405 nan 8.360 nan 0.000 0.451 25 A N 1.369 124.065 122.820 -0.207 0.000 1.940 25 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 25 A C 2.480 180.007 177.584 -0.095 0.000 1.176 25 A CA 2.473 54.374 52.037 -0.225 0.000 0.631 25 A CB -1.101 17.783 19.000 -0.194 0.000 0.814 25 A HN 0.425 nan 8.150 nan 0.000 0.446 26 A N -1.653 121.208 122.820 0.068 0.000 2.125 26 A HA 0.313 4.632 4.320 -0.001 0.000 0.219 26 A C 1.935 179.577 177.584 0.097 0.000 1.156 26 A CA 1.540 53.676 52.037 0.166 0.000 0.671 26 A CB -1.113 17.976 19.000 0.149 0.000 0.794 26 A HN 2.081 nan 8.150 nan 0.000 0.459 27 G N -1.097 107.718 108.800 0.025 0.000 2.171 27 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.238 27 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.238 27 G C -0.381 174.517 174.900 -0.003 0.000 1.039 27 G CA 0.168 45.273 45.100 0.008 0.000 0.759 27 G HN 0.512 nan 8.290 nan 0.000 0.501 28 N N 0.331 119.022 118.700 -0.015 0.000 2.362 28 N HA 0.657 5.397 4.740 -0.001 0.000 0.299 28 N C -2.440 173.049 175.510 -0.035 0.000 1.170 28 N CA -1.593 51.445 53.050 -0.020 0.000 0.825 28 N CB 1.834 40.313 38.487 -0.012 0.000 1.299 28 N HN 0.065 nan 8.380 nan 0.000 0.502 29 P HA 0.065 nan 4.420 nan 0.000 0.268 29 P C -0.205 177.073 177.300 -0.037 0.000 1.205 29 P CA 0.033 63.114 63.100 -0.031 0.000 0.771 29 P CB 0.137 31.824 31.700 -0.021 0.000 0.858 30 T N 1.223 115.752 114.554 -0.042 0.000 2.897 30 T HA 0.576 4.925 4.350 -0.001 0.000 0.278 30 T C 0.520 175.206 174.700 -0.022 0.000 0.981 30 T CA -0.849 61.225 62.100 -0.044 0.000 0.973 30 T CB 1.263 70.092 68.868 -0.065 0.000 1.092 30 T HN 0.270 nan 8.240 nan 0.000 0.543 31 R N -0.198 120.295 120.500 -0.011 0.000 2.602 31 R HA 0.399 4.739 4.340 -0.001 0.000 0.237 31 R C 0.990 177.297 176.300 0.012 0.000 1.219 31 R CA -0.865 55.237 56.100 0.002 0.000 1.121 31 R CB 0.209 30.514 30.300 0.007 0.000 1.408 31 R HN 0.571 nan 8.270 nan 0.000 0.559 32 D N 0.859 121.270 120.400 0.019 0.000 2.092 32 D HA -0.130 4.510 4.640 -0.001 0.000 0.193 32 D C -0.057 176.268 176.300 0.043 0.000 0.994 32 D CA 1.706 55.722 54.000 0.026 0.000 0.828 32 D CB 0.250 41.065 40.800 0.025 0.000 0.963 32 D HN 0.331 nan 8.370 nan 0.000 0.450 33 Q N 0.369 120.202 119.800 0.055 0.000 2.333 33 Q HA 0.391 4.731 4.340 -0.001 0.000 0.267 33 Q C -0.674 175.387 176.000 0.101 0.000 1.012 33 Q CA -0.578 55.279 55.803 0.090 0.000 0.824 33 Q CB 2.392 31.193 28.738 0.105 0.000 1.290 33 Q HN -0.047 nan 8.270 nan 0.000 0.449 34 E N 2.240 122.522 120.200 0.137 0.000 2.314 34 E HA 0.407 4.757 4.350 -0.001 0.000 0.272 34 E C -0.876 175.882 176.600 0.264 0.000 0.884 34 E CA -0.661 55.831 56.400 0.153 0.000 0.753 34 E CB 2.318 32.074 29.700 0.092 0.000 1.213 34 E HN 0.540 nan 8.360 nan 0.000 0.432 35 I N 2.517 123.248 120.570 0.269 0.000 2.337 35 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 35 I C 0.326 176.721 176.117 0.464 0.000 1.046 35 I CA -0.186 61.308 61.300 0.323 0.000 1.324 35 I CB 0.709 38.804 38.000 0.160 0.000 1.409 35 I HN 0.291 nan 8.210 nan 0.000 0.494 36 W N 6.124 127.516 121.300 0.153 0.000 3.878 36 W HA 0.202 4.861 4.660 -0.001 0.000 0.372 36 W C 0.143 176.712 176.519 0.083 0.000 1.166 36 W CA -0.536 56.875 57.345 0.109 0.000 0.923 36 W CB 1.300 30.828 29.460 0.114 0.000 1.827 36 W HN 0.521 nan 8.180 nan 0.000 0.625 37 N N 1.822 120.137 118.700 -0.642 0.000 2.322 37 N HA 0.024 4.764 4.740 -0.001 0.000 0.216 37 N C -0.390 175.088 175.510 -0.052 0.000 1.144 37 N CA -0.037 52.728 53.050 -0.476 0.000 0.830 37 N CB -0.132 37.904 38.487 -0.752 0.000 1.034 37 N HN 0.281 nan 8.380 nan 0.000 0.484 38 R N 0.511 121.048 120.500 0.063 0.000 2.312 38 R HA 0.297 4.636 4.340 -0.001 0.000 0.310 38 R C -0.128 176.218 176.300 0.076 0.000 1.064 38 R CA -0.495 55.685 56.100 0.133 0.000 0.983 38 R CB 0.397 30.768 30.300 0.119 0.000 1.139 38 R HN -0.056 nan 8.270 nan 0.000 0.536 39 L N 2.570 123.823 121.223 0.050 0.000 2.209 39 L HA 0.310 4.649 4.340 -0.001 0.000 0.207 39 L C 0.768 177.628 176.870 -0.017 0.000 1.094 39 L CA 1.229 56.031 54.840 -0.063 0.000 0.790 39 L CB -0.045 41.936 42.059 -0.129 0.000 0.932 39 L HN 0.646 nan 8.230 nan 0.000 0.447 40 A N -0.820 122.088 122.820 0.146 0.000 2.365 40 A HA 0.584 4.903 4.320 -0.001 0.000 0.318 40 A C -0.295 177.392 177.584 0.171 0.000 1.091 40 A CA -0.627 51.534 52.037 0.207 0.000 0.763 40 A CB 0.786 19.855 19.000 0.116 0.000 1.248 40 A HN 0.013 nan 8.150 nan 0.000 0.442 41 K N 2.205 122.707 120.400 0.171 0.000 2.154 41 K HA 0.341 4.660 4.320 -0.001 0.000 0.264 41 K C -1.828 174.919 176.600 0.244 0.000 1.008 41 K CA -1.786 54.591 56.287 0.150 0.000 0.937 41 K CB 0.936 33.494 32.500 0.096 0.000 1.002 41 K HN 0.316 nan 8.250 nan 0.000 0.469 42 P HA -0.235 nan 4.420 nan 0.000 0.218 42 P C 0.119 177.422 177.300 0.005 0.000 1.146 42 P CA 1.405 64.535 63.100 0.050 0.000 0.820 42 P CB 0.092 31.787 31.700 -0.009 0.000 0.778 43 D N -1.603 118.841 120.400 0.073 0.000 2.370 43 D HA 0.106 4.745 4.640 -0.001 0.000 0.230 43 D C 0.146 176.512 176.300 0.110 0.000 1.143 43 D CA -0.277 53.753 54.000 0.051 0.000 0.834 43 D CB -0.107 40.711 40.800 0.029 0.000 0.944 43 D HN 0.004 nan 8.370 nan 0.000 0.504 44 A N 2.216 125.178 122.820 0.237 0.000 2.331 44 A HA 0.451 4.771 4.320 -0.001 0.000 0.283 44 A C -2.203 175.499 177.584 0.196 0.000 1.142 44 A CA -1.270 50.874 52.037 0.177 0.000 0.812 44 A CB 0.409 19.488 19.000 0.131 0.000 1.074 44 A HN 0.107 nan 8.150 nan 0.000 0.497 45 P HA 0.422 nan 4.420 nan 0.000 0.269 45 P C 0.450 177.706 177.300 -0.074 0.000 1.209 45 P CA 1.181 64.276 63.100 -0.008 0.000 0.776 45 P CB 0.827 32.491 31.700 -0.060 0.000 0.876 46 G N 1.255 110.028 108.800 -0.043 0.000 2.462 46 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.685 46 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.685 46 G C -1.174 173.736 174.900 0.016 0.000 1.295 46 G CA -0.712 44.327 45.100 -0.100 0.000 0.941 46 G HN 0.711 nan 8.290 nan 0.000 0.554 47 E N 0.423 120.593 120.200 -0.050 0.000 2.129 47 E HA 0.317 4.667 4.350 -0.001 0.000 0.283 47 E C 0.335 176.954 176.600 0.031 0.000 1.080 47 E CA -0.540 55.872 56.400 0.019 0.000 0.867 47 E CB -0.016 29.661 29.700 -0.039 0.000 1.056 47 E HN 0.503 nan 8.360 nan 0.000 0.404 48 H N 5.235 124.287 119.070 -0.030 0.000 2.764 48 H HA 0.239 4.794 4.556 -0.001 0.000 0.341 48 H C 0.422 175.772 175.328 0.036 0.000 1.072 48 H CA 0.157 56.211 56.048 0.011 0.000 1.444 48 H CB 0.677 30.457 29.762 0.030 0.000 1.458 48 H HN 0.514 nan 8.280 nan 0.000 0.572 49 I N 0.396 121.047 120.570 0.134 0.000 3.102 49 I HA 0.369 4.538 4.170 -0.001 0.000 0.310 49 I C -1.692 174.509 176.117 0.139 0.000 1.246 49 I CA -1.376 60.014 61.300 0.149 0.000 0.979 49 I CB 2.455 40.586 38.000 0.219 0.000 1.267 49 I HN 0.275 nan 8.210 nan 0.000 0.451 50 L N 4.448 125.742 121.223 0.118 0.000 2.313 50 L HA 0.685 5.025 4.340 -0.001 0.000 0.283 50 L C -1.620 175.297 176.870 0.077 0.000 1.013 50 L CA -0.276 54.582 54.840 0.030 0.000 0.816 50 L CB 1.498 43.561 42.059 0.007 0.000 1.236 50 L HN 0.644 nan 8.230 nan 0.000 0.419 51 L N 6.507 127.756 121.223 0.044 0.000 2.334 51 L HA 0.695 5.034 4.340 -0.001 0.000 0.276 51 L C -0.750 176.033 176.870 -0.145 0.000 1.014 51 L CA -0.823 54.083 54.840 0.110 0.000 0.815 51 L CB 1.826 44.057 42.059 0.287 0.000 1.268 51 L HN 0.634 nan 8.230 nan 0.000 0.428 52 L N 0.531 121.527 121.223 -0.378 0.000 2.540 52 L HA 1.055 5.395 4.340 -0.001 0.000 0.256 52 L C -0.812 175.443 176.870 -1.025 0.000 1.001 52 L CA -0.278 54.044 54.840 -0.864 0.000 0.843 52 L CB 1.609 43.400 42.059 -0.448 0.000 1.436 52 L HN 0.671 nan 8.230 nan 0.000 0.410 53 G N 0.765 108.728 108.800 -1.396 0.000 2.368 53 G HA2 0.440 4.400 3.960 -0.001 0.000 0.293 53 G HA3 0.440 4.400 3.960 -0.001 0.000 0.293 53 G C -2.117 172.436 174.900 -0.578 0.000 1.467 53 G CA -0.628 44.026 45.100 -0.743 0.000 0.804 53 G HN 0.787 nan 8.290 nan 0.000 0.535 54 Q N -1.237 118.461 119.800 -0.169 0.000 2.359 54 Q HA 0.746 5.086 4.340 -0.001 0.000 0.275 54 Q C -0.979 174.969 176.000 -0.087 0.000 1.082 54 Q CA -1.087 54.634 55.803 -0.138 0.000 0.849 54 Q CB 3.093 31.681 28.738 -0.249 0.000 1.377 54 Q HN 0.392 nan 8.270 nan 0.000 0.452 55 V N 1.399 121.188 119.914 -0.210 0.000 2.588 55 V HA 0.434 4.553 4.120 -0.001 0.000 0.304 55 V C -1.427 174.446 176.094 -0.369 0.000 1.042 55 V CA -0.812 61.416 62.300 -0.120 0.000 0.877 55 V CB 0.937 32.800 31.823 0.066 0.000 0.996 55 V HN 0.606 nan 8.190 nan 0.000 0.425 56 Y N 2.170 122.516 120.300 0.076 0.000 2.468 56 Y HA 0.583 5.132 4.550 -0.001 0.000 0.342 56 Y C 0.332 176.261 175.900 0.049 0.000 1.021 56 Y CA -1.128 57.005 58.100 0.055 0.000 1.079 56 Y CB 1.460 39.931 38.460 0.018 0.000 1.226 56 Y HN 0.831 nan 8.280 nan 0.000 0.460 57 D N -0.172 120.339 120.400 0.185 0.000 2.451 57 D HA 0.207 4.846 4.640 -0.001 0.000 0.259 57 D C 1.394 177.737 176.300 0.072 0.000 1.201 57 D CA -0.479 53.586 54.000 0.107 0.000 1.028 57 D CB 0.514 41.369 40.800 0.091 0.000 1.095 57 D HN 0.661 nan 8.370 nan 0.000 0.539 58 G N -0.840 107.979 108.800 0.032 0.000 2.498 58 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 58 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 58 G C 1.009 175.878 174.900 -0.052 0.000 1.119 58 G CA 0.234 45.334 45.100 -0.000 0.000 0.766 58 G HN 0.468 nan 8.290 nan 0.000 0.552 59 N N 0.252 118.890 118.700 -0.103 0.000 2.353 59 N HA 0.100 4.840 4.740 -0.001 0.000 0.185 59 N C 1.692 176.949 175.510 -0.420 0.000 1.098 59 N CA 0.898 53.789 53.050 -0.265 0.000 0.872 59 N CB 0.457 38.759 38.487 -0.309 0.000 0.970 59 N HN 0.388 nan 8.380 nan 0.000 0.467 60 G N 0.474 109.144 108.800 -0.217 0.000 2.141 60 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.231 60 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.231 60 G C -0.380 174.572 174.900 0.086 0.000 0.984 60 G CA -0.153 44.880 45.100 -0.112 0.000 0.660 60 G HN 0.533 nan 8.290 nan 0.000 0.525 61 H N -0.482 118.712 119.070 0.207 0.000 2.487 61 H HA 0.587 5.143 4.556 -0.001 0.000 0.333 61 H C 0.964 176.394 175.328 0.170 0.000 1.114 61 H CA -1.005 55.150 56.048 0.180 0.000 1.310 61 H CB 1.158 30.978 29.762 0.097 0.000 1.462 61 H HN 0.179 nan 8.280 nan 0.000 0.516 62 L N 2.720 124.076 121.223 0.221 0.000 2.456 62 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 62 L C -0.251 176.643 176.870 0.040 0.000 1.189 62 L CA -0.347 54.481 54.840 -0.021 0.000 0.846 62 L CB 0.497 42.534 42.059 -0.036 0.000 1.111 62 L HN 0.382 nan 8.230 nan 0.000 0.475 63 V N 4.825 124.737 119.914 -0.002 0.000 2.318 63 V HA 0.221 4.340 4.120 -0.001 0.000 0.271 63 V C 0.990 177.149 176.094 0.108 0.000 1.030 63 V CA -0.322 62.018 62.300 0.067 0.000 0.844 63 V CB 0.871 32.733 31.823 0.066 0.000 1.015 63 V HN 0.712 nan 8.190 nan 0.000 0.460 64 R N 2.134 122.717 120.500 0.138 0.000 2.317 64 R HA 0.068 4.407 4.340 -0.001 0.000 0.208 64 R C 0.197 176.714 176.300 0.361 0.000 0.914 64 R CA 0.467 56.699 56.100 0.221 0.000 1.060 64 R CB 0.244 30.665 30.300 0.203 0.000 1.015 64 R HN 0.865 nan 8.270 nan 0.000 0.498 65 D N -0.555 120.027 120.400 0.304 0.000 2.571 65 D HA -0.014 4.626 4.640 -0.001 0.000 0.239 65 D C 0.027 176.548 176.300 0.368 0.000 1.267 65 D CA -0.394 53.855 54.000 0.416 0.000 0.823 65 D CB 0.175 41.101 40.800 0.210 0.000 1.056 65 D HN -0.076 nan 8.370 nan 0.000 0.494 66 S N -0.127 115.768 115.700 0.326 0.000 2.601 66 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 66 S C -0.366 174.446 174.600 0.354 0.000 1.305 66 S CA -0.896 57.469 58.200 0.275 0.000 1.022 66 S CB 0.950 64.262 63.200 0.187 0.000 0.940 66 S HN 0.271 nan 8.310 nan 0.000 0.525 67 F N 1.615 121.647 119.950 0.136 0.000 2.557 67 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 67 F C -2.015 173.865 175.800 0.133 0.000 1.141 67 F CA -1.075 56.989 58.000 0.106 0.000 0.922 67 F CB 1.049 40.063 39.000 0.022 0.000 1.194 67 F HN 0.548 nan 8.300 nan 0.000 0.443 68 L N 4.836 125.599 121.223 -0.767 0.000 2.341 68 L HA 0.590 4.930 4.340 -0.001 0.000 0.267 68 L C -0.955 175.411 176.870 -0.840 0.000 1.009 68 L CA -0.542 53.922 54.840 -0.627 0.000 0.819 68 L CB 2.298 43.980 42.059 -0.628 0.000 1.323 68 L HN 0.587 nan 8.230 nan 0.000 0.425 69 E N 1.060 120.995 120.200 -0.442 0.000 2.248 69 E HA 0.704 5.054 4.350 -0.001 0.000 0.267 69 E C -1.382 175.091 176.600 -0.211 0.000 0.877 69 E CA -0.862 55.322 56.400 -0.360 0.000 0.759 69 E CB 3.015 32.681 29.700 -0.057 0.000 1.182 69 E HN 0.391 nan 8.360 nan 0.000 0.418 70 V N -0.558 119.155 119.914 -0.336 0.000 2.823 70 V HA 0.677 4.797 4.120 -0.001 0.000 0.312 70 V C -1.140 175.040 176.094 0.143 0.000 1.072 70 V CA -0.822 61.413 62.300 -0.107 0.000 0.937 70 V CB 2.180 33.883 31.823 -0.200 0.000 1.013 70 V HN 0.830 nan 8.190 nan 0.000 0.430 71 W N 5.675 127.014 121.300 0.065 0.000 2.968 71 W HA 0.658 5.318 4.660 -0.000 0.000 0.337 71 W C -1.474 175.203 176.519 0.264 0.000 1.060 71 W CA -0.399 57.080 57.345 0.223 0.000 1.240 71 W CB 2.104 31.722 29.460 0.263 0.000 1.370 71 W HN 1.051 nan 8.180 nan 0.000 0.459 72 Q N 3.836 123.491 119.800 -0.243 0.000 2.511 72 Q HA 0.792 5.131 4.340 -0.001 0.000 0.289 72 Q C -1.490 174.103 176.000 -0.679 0.000 1.021 72 Q CA -0.953 54.675 55.803 -0.292 0.000 0.785 72 Q CB 2.044 30.688 28.738 -0.156 0.000 1.472 72 Q HN 0.366 nan 8.270 nan 0.000 0.411 73 A N 1.169 123.366 122.820 -1.039 0.000 2.304 73 A HA 0.486 4.805 4.320 -0.001 0.000 0.271 73 A C -0.318 176.936 177.584 -0.550 0.000 1.091 73 A CA -0.013 51.339 52.037 -1.141 0.000 0.812 73 A CB 0.191 18.532 19.000 -1.099 0.000 1.056 73 A HN 0.885 nan 8.150 nan 0.000 0.489 74 D N 0.369 120.466 120.400 -0.504 0.000 2.348 74 D HA 0.368 5.007 4.640 -0.001 0.000 0.272 74 D C 1.204 177.152 176.300 -0.587 0.000 1.237 74 D CA 0.279 53.794 54.000 -0.807 0.000 1.042 74 D CB -0.093 40.279 40.800 -0.713 0.000 1.117 74 D HN 0.434 nan 8.370 nan 0.000 0.548 75 A N -0.774 121.714 122.820 -0.554 0.000 1.969 75 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 75 A C 1.531 178.949 177.584 -0.276 0.000 1.169 75 A CA 0.993 52.806 52.037 -0.374 0.000 0.635 75 A CB -0.705 18.099 19.000 -0.326 0.000 0.810 75 A HN 0.513 nan 8.150 nan 0.000 0.445 76 N N -0.194 118.354 118.700 -0.254 0.000 2.370 76 N HA 0.177 4.916 4.740 -0.001 0.000 0.198 76 N C 0.898 176.298 175.510 -0.184 0.000 1.156 76 N CA 0.856 53.797 53.050 -0.181 0.000 0.839 76 N CB 0.161 38.568 38.487 -0.134 0.000 0.989 76 N HN 0.590 nan 8.380 nan 0.000 0.468 77 G N 1.061 109.710 108.800 -0.252 0.000 2.246 77 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.273 77 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.273 77 G C -0.229 174.513 174.900 -0.263 0.000 1.055 77 G CA 0.133 45.072 45.100 -0.269 0.000 0.851 77 G HN 0.442 nan 8.290 nan 0.000 0.500 78 E N -0.783 119.238 120.200 -0.299 0.000 2.210 78 E HA 0.628 4.978 4.350 -0.001 0.000 0.266 78 E C -0.637 175.813 176.600 -0.251 0.000 0.883 78 E CA -1.035 55.249 56.400 -0.194 0.000 0.761 78 E CB 0.891 30.530 29.700 -0.103 0.000 1.156 78 E HN 0.222 nan 8.360 nan 0.000 0.412 79 Y N 2.704 122.969 120.300 -0.059 0.000 2.383 79 Y HA 0.160 4.710 4.550 -0.000 0.000 0.344 79 Y C 0.013 175.934 175.900 0.034 0.000 0.986 79 Y CA -0.466 57.578 58.100 -0.094 0.000 1.175 79 Y CB 1.111 39.541 38.460 -0.049 0.000 1.152 79 Y HN 0.286 nan 8.280 nan 0.000 0.511 80 Q N 4.189 124.091 119.800 0.169 0.000 2.503 80 Q HA 0.070 4.410 4.340 -0.001 0.000 0.227 80 Q C 0.268 176.453 176.000 0.308 0.000 1.109 80 Q CA -0.210 55.713 55.803 0.200 0.000 0.922 80 Q CB 0.719 29.562 28.738 0.175 0.000 1.249 80 Q HN 0.814 nan 8.270 nan 0.000 0.530 81 D N 0.461 121.086 120.400 0.375 0.000 2.234 81 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 81 D C 0.329 176.792 176.300 0.272 0.000 0.962 81 D CA 0.132 54.391 54.000 0.432 0.000 0.855 81 D CB 0.187 41.197 40.800 0.350 0.000 0.951 81 D HN 0.288 nan 8.370 nan 0.000 0.500 82 A N 0.756 123.693 122.820 0.194 0.000 2.666 82 A HA 0.152 4.471 4.320 -0.001 0.000 0.301 82 A C -0.704 176.975 177.584 0.158 0.000 1.470 82 A CA -0.462 51.662 52.037 0.145 0.000 1.159 82 A CB -1.248 17.811 19.000 0.097 0.000 1.116 82 A HN 0.269 nan 8.150 nan 0.000 0.548 83 Y N 3.448 123.795 120.300 0.078 0.000 2.526 83 Y HA 0.275 4.824 4.550 -0.000 0.000 0.330 83 Y C 0.366 176.301 175.900 0.058 0.000 1.156 83 Y CA 0.890 59.037 58.100 0.079 0.000 1.419 83 Y CB 0.352 38.861 38.460 0.081 0.000 1.250 83 Y HN 0.724 nan 8.280 nan 0.000 0.540 84 N N 5.849 124.303 118.700 -0.411 0.000 2.554 84 N HA 0.059 4.799 4.740 -0.001 0.000 0.271 84 N C -0.236 175.072 175.510 -0.336 0.000 1.081 84 N CA -0.416 52.502 53.050 -0.221 0.000 0.994 84 N CB 1.026 39.473 38.487 -0.068 0.000 1.641 84 N HN 0.837 nan 8.380 nan 0.000 0.511 85 L N 2.180 123.285 121.223 -0.197 0.000 2.187 85 L HA -0.117 4.223 4.340 -0.001 0.000 0.213 85 L C 1.838 178.661 176.870 -0.079 0.000 1.100 85 L CA 1.273 56.040 54.840 -0.122 0.000 0.765 85 L CB -0.053 42.006 42.059 0.001 0.000 0.904 85 L HN 0.622 nan 8.230 nan 0.000 0.437 86 E N -0.218 119.947 120.200 -0.059 0.000 2.150 86 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 86 E C 0.461 177.041 176.600 -0.033 0.000 0.985 86 E CA 0.033 56.416 56.400 -0.029 0.000 0.814 86 E CB -0.080 29.612 29.700 -0.014 0.000 0.752 86 E HN 0.452 nan 8.360 nan 0.000 0.466 87 N N 0.472 119.133 118.700 -0.065 0.000 2.292 87 N HA -0.101 4.639 4.740 -0.001 0.000 0.242 87 N C 0.455 175.956 175.510 -0.014 0.000 1.243 87 N CA 0.527 53.548 53.050 -0.048 0.000 0.851 87 N CB 0.584 39.011 38.487 -0.099 0.000 1.093 87 N HN 0.110 nan 8.380 nan 0.000 0.450 88 A N 1.308 124.151 122.820 0.039 0.000 2.016 88 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 88 A C 0.344 178.020 177.584 0.153 0.000 1.162 88 A CA 0.886 52.973 52.037 0.082 0.000 0.662 88 A CB -0.150 18.903 19.000 0.088 0.000 0.812 88 A HN 0.602 nan 8.150 nan 0.000 0.450 89 F N -0.506 119.418 119.950 -0.043 0.000 2.596 89 F HA 0.537 5.064 4.527 -0.001 0.000 0.311 89 F C -1.866 173.900 175.800 -0.056 0.000 1.116 89 F CA -1.220 56.746 58.000 -0.057 0.000 0.957 89 F CB 1.373 40.325 39.000 -0.081 0.000 1.250 89 F HN -0.068 nan 8.300 nan 0.000 0.444 90 N N 3.402 121.492 118.700 -1.018 0.000 2.296 90 N HA 0.197 4.937 4.740 -0.001 0.000 0.294 90 N C -0.216 174.606 175.510 -1.146 0.000 1.033 90 N CA -0.428 52.183 53.050 -0.731 0.000 0.839 90 N CB 2.199 40.443 38.487 -0.406 0.000 1.395 90 N HN 0.630 nan 8.380 nan 0.000 0.479 91 S N 0.830 116.177 115.700 -0.589 0.000 2.474 91 S HA 0.042 4.512 4.470 -0.001 0.000 0.235 91 S C 0.206 174.833 174.600 0.045 0.000 0.997 91 S CA 0.676 58.658 58.200 -0.363 0.000 0.949 91 S CB -0.096 62.872 63.200 -0.387 0.000 0.766 91 S HN 0.502 nan 8.310 nan 0.000 0.517 92 F N 0.504 120.572 119.950 0.197 0.000 2.480 92 F HA 0.673 5.200 4.527 -0.001 0.000 0.329 92 F C 0.245 176.162 175.800 0.194 0.000 1.091 92 F CA -0.449 57.757 58.000 0.343 0.000 0.972 92 F CB 1.391 40.634 39.000 0.404 0.000 1.150 92 F HN -0.019 nan 8.300 nan 0.000 0.467 93 G N 4.407 112.781 108.800 -0.709 0.000 2.708 93 G HA2 0.690 4.649 3.960 -0.001 0.000 0.289 93 G HA3 0.690 4.649 3.960 -0.001 0.000 0.289 93 G C -1.911 172.495 174.900 -0.823 0.000 1.416 93 G CA -1.081 43.700 45.100 -0.531 0.000 0.829 93 G HN 0.690 nan 8.290 nan 0.000 0.480 94 R N -0.790 119.408 120.500 -0.503 0.000 2.725 94 R HA 0.786 5.126 4.340 -0.001 0.000 0.277 94 R C -1.245 174.635 176.300 -0.701 0.000 0.987 94 R CA -0.694 55.123 56.100 -0.473 0.000 0.901 94 R CB 2.633 32.911 30.300 -0.036 0.000 1.207 94 R HN 0.608 nan 8.270 nan 0.000 0.463 95 T N -0.001 114.133 114.554 -0.699 0.000 2.821 95 T HA 0.802 5.152 4.350 -0.001 0.000 0.306 95 T C -1.847 172.705 174.700 -0.248 0.000 1.313 95 T CA -0.409 61.257 62.100 -0.723 0.000 1.012 95 T CB 1.831 70.394 68.868 -0.509 0.000 1.298 95 T HN 0.698 nan 8.240 nan 0.000 0.502 96 A N 1.287 124.162 122.820 0.093 0.000 2.587 96 A HA 0.813 5.133 4.320 -0.001 0.000 0.293 96 A C -0.160 177.641 177.584 0.362 0.000 1.087 96 A CA -0.549 51.705 52.037 0.362 0.000 0.692 96 A CB 1.392 20.797 19.000 0.674 0.000 1.291 96 A HN 1.059 nan 8.150 nan 0.000 0.407 97 T N -0.364 114.410 114.554 0.366 0.000 2.845 97 T HA 0.552 4.901 4.350 -0.001 0.000 0.288 97 T C 0.480 175.300 174.700 0.199 0.000 0.980 97 T CA 0.275 62.560 62.100 0.307 0.000 1.071 97 T CB 0.589 69.639 68.868 0.303 0.000 0.941 97 T HN 1.548 nan 8.240 nan 0.000 0.487 98 T N 1.589 116.208 114.554 0.108 0.000 2.908 98 T HA 0.088 4.437 4.350 -0.001 0.000 0.301 98 T C 0.714 175.475 174.700 0.102 0.000 1.019 98 T CA -0.571 61.526 62.100 -0.003 0.000 1.152 98 T CB -0.222 68.654 68.868 0.013 0.000 0.966 98 T HN 0.438 nan 8.240 nan 0.000 0.540 99 F N 1.631 121.608 119.950 0.046 0.000 2.408 99 F HA 0.032 4.559 4.527 -0.001 0.000 0.300 99 F C 1.800 177.620 175.800 0.032 0.000 1.090 99 F CA 0.042 58.059 58.000 0.030 0.000 1.427 99 F CB -0.839 38.162 39.000 0.001 0.000 1.070 99 F HN 0.710 nan 8.300 nan 0.000 0.549 100 D N 0.169 120.668 120.400 0.163 0.000 2.626 100 D HA 0.137 4.776 4.640 -0.001 0.000 0.260 100 D C 2.222 178.570 176.300 0.081 0.000 1.281 100 D CA 0.513 54.576 54.000 0.104 0.000 1.098 100 D CB -0.889 39.953 40.800 0.070 0.000 0.923 100 D HN 0.032 nan 8.370 nan 0.000 0.233 101 A N 0.295 123.148 122.820 0.055 0.000 1.940 101 A HA 0.021 4.341 4.320 -0.001 0.000 0.221 101 A C 1.946 179.553 177.584 0.039 0.000 1.190 101 A CA 3.329 55.390 52.037 0.040 0.000 0.647 101 A CB -1.545 17.469 19.000 0.024 0.000 0.821 101 A HN 1.225 nan 8.150 nan 0.000 0.457 102 G N -0.995 107.840 108.800 0.058 0.000 2.248 102 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.263 102 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.263 102 G C -0.224 174.700 174.900 0.040 0.000 1.082 102 G CA 0.585 45.729 45.100 0.073 0.000 0.863 102 G HN 0.866 nan 8.290 nan 0.000 0.495 103 E N -0.341 119.875 120.200 0.026 0.000 2.256 103 E HA 0.689 5.039 4.350 -0.001 0.000 0.267 103 E C 0.512 177.126 176.600 0.023 0.000 0.892 103 E CA -1.386 54.974 56.400 -0.066 0.000 0.775 103 E CB 1.432 31.055 29.700 -0.128 0.000 1.207 103 E HN 0.449 nan 8.360 nan 0.000 0.420 104 W N 2.024 123.333 121.300 0.015 0.000 2.719 104 W HA 0.706 5.366 4.660 -0.000 0.000 0.352 104 W C -1.115 175.385 176.519 -0.031 0.000 1.085 104 W CA -0.914 56.428 57.345 -0.004 0.000 1.187 104 W CB 0.925 30.376 29.460 -0.015 0.000 1.417 104 W HN 0.564 nan 8.180 nan 0.000 0.557 105 T N -0.306 114.422 114.554 0.289 0.000 2.894 105 T HA 0.753 5.102 4.350 -0.001 0.000 0.309 105 T C -1.559 173.217 174.700 0.126 0.000 1.208 105 T CA -0.831 61.319 62.100 0.084 0.000 1.016 105 T CB 2.196 71.019 68.868 -0.074 0.000 1.192 105 T HN 0.554 nan 8.240 nan 0.000 0.491 106 L N 1.916 123.140 121.223 0.002 0.000 2.445 106 L HA 0.521 4.861 4.340 -0.001 0.000 0.262 106 L C -0.803 175.905 176.870 -0.269 0.000 0.974 106 L CA -0.960 53.838 54.840 -0.070 0.000 0.822 106 L CB 2.393 44.487 42.059 0.058 0.000 1.339 106 L HN 0.769 nan 8.230 nan 0.000 0.409 107 H N 1.537 120.638 119.070 0.051 0.000 2.551 107 H HA 0.540 5.095 4.556 -0.001 0.000 0.321 107 H C -0.482 174.885 175.328 0.064 0.000 1.028 107 H CA -0.108 55.983 56.048 0.073 0.000 1.215 107 H CB 2.177 31.984 29.762 0.075 0.000 1.414 107 H HN 0.574 nan 8.280 nan 0.000 0.480 108 T N 1.605 116.240 114.554 0.134 0.000 2.646 108 T HA 0.430 4.779 4.350 -0.001 0.000 0.297 108 T C -1.232 173.435 174.700 -0.056 0.000 1.363 108 T CA -0.272 61.881 62.100 0.088 0.000 1.056 108 T CB 0.867 69.806 68.868 0.118 0.000 1.779 108 T HN 0.366 nan 8.240 nan 0.000 0.459 109 V N 0.208 120.051 119.914 -0.118 0.000 2.914 109 V HA 0.750 4.869 4.120 -0.001 0.000 0.314 109 V C -0.388 175.563 176.094 -0.239 0.000 1.084 109 V CA -1.133 61.008 62.300 -0.266 0.000 0.963 109 V CB 1.592 33.124 31.823 -0.485 0.000 1.025 109 V HN 0.956 nan 8.190 nan 0.000 0.432 110 K N 4.407 124.640 120.400 -0.278 0.000 2.419 110 K HA 0.286 4.605 4.320 -0.001 0.000 0.282 110 K C -2.189 174.180 176.600 -0.385 0.000 1.056 110 K CA -1.219 54.816 56.287 -0.420 0.000 1.035 110 K CB 0.522 32.721 32.500 -0.502 0.000 0.921 110 K HN 0.712 nan 8.250 nan 0.000 0.472 111 P HA 0.043 nan 4.420 nan 0.000 0.271 111 P C -0.171 176.930 177.300 -0.331 0.000 1.218 111 P CA -0.336 62.547 63.100 -0.361 0.000 0.780 111 P CB 1.025 32.519 31.700 -0.343 0.000 0.901 112 G N 1.334 109.937 108.800 -0.329 0.000 2.528 112 G HA2 0.371 4.331 3.960 -0.001 0.000 0.289 112 G HA3 0.371 4.331 3.960 -0.001 0.000 0.289 112 G C -0.348 174.419 174.900 -0.223 0.000 1.192 112 G CA -0.626 44.327 45.100 -0.246 0.000 0.921 112 G HN 0.365 nan 8.290 nan 0.000 0.512 113 V N 0.127 119.956 119.914 -0.141 0.000 2.740 113 V HA 0.339 4.459 4.120 -0.001 0.000 0.303 113 V C 0.801 176.852 176.094 -0.072 0.000 1.054 113 V CA -0.071 62.181 62.300 -0.081 0.000 1.106 113 V CB 0.860 32.662 31.823 -0.035 0.000 0.957 113 V HN 0.742 nan 8.190 nan 0.000 0.486 114 V N 2.407 122.311 119.914 -0.017 0.000 3.074 114 V HA 0.763 4.883 4.120 -0.001 0.000 0.314 114 V C -0.530 175.603 176.094 0.066 0.000 1.117 114 V CA -1.088 61.228 62.300 0.027 0.000 1.014 114 V CB 2.407 34.273 31.823 0.071 0.000 1.057 114 V HN 0.733 nan 8.190 nan 0.000 0.438 115 N N 2.236 120.970 118.700 0.058 0.000 2.477 115 N HA 0.455 5.194 4.740 -0.001 0.000 0.284 115 N C -0.367 175.172 175.510 0.048 0.000 1.182 115 N CA -0.493 52.585 53.050 0.047 0.000 0.949 115 N CB 1.089 39.594 38.487 0.030 0.000 1.204 115 N HN 1.034 nan 8.380 nan 0.000 0.526 116 N N -0.610 118.107 118.700 0.028 0.000 2.374 116 N HA 0.239 4.979 4.740 -0.001 0.000 0.284 116 N C 0.740 176.254 175.510 0.006 0.000 1.280 116 N CA -0.313 52.741 53.050 0.007 0.000 0.963 116 N CB -0.201 38.278 38.487 -0.013 0.000 1.141 116 N HN 0.451 nan 8.380 nan 0.000 0.565 117 A N -1.093 121.723 122.820 -0.006 0.000 2.019 117 A HA 0.063 4.382 4.320 -0.001 0.000 0.219 117 A C 1.942 179.526 177.584 0.001 0.000 1.164 117 A CA 1.846 53.881 52.037 -0.004 0.000 0.644 117 A CB -1.339 17.654 19.000 -0.011 0.000 0.805 117 A HN 0.858 nan 8.150 nan 0.000 0.449 118 A N -2.057 120.763 122.820 -0.000 0.000 2.251 118 A HA 0.428 4.747 4.320 -0.001 0.000 0.209 118 A C 1.757 179.344 177.584 0.005 0.000 1.187 118 A CA 1.126 53.164 52.037 0.002 0.000 0.823 118 A CB -0.780 18.221 19.000 0.000 0.000 0.846 118 A HN 1.825 nan 8.150 nan 0.000 0.486 119 G N -1.503 107.301 108.800 0.008 0.000 2.157 119 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.248 119 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.248 119 G C 0.170 175.077 174.900 0.012 0.000 0.979 119 G CA 0.164 45.270 45.100 0.011 0.000 0.650 119 G HN 0.787 nan 8.290 nan 0.000 0.529 120 V N 1.924 121.845 119.914 0.012 0.000 2.498 120 V HA 0.459 4.579 4.120 -0.001 0.000 0.279 120 V C -1.578 174.529 176.094 0.022 0.000 1.048 120 V CA -1.510 60.798 62.300 0.014 0.000 0.967 120 V CB 1.520 33.349 31.823 0.010 0.000 0.988 120 V HN 0.112 nan 8.190 nan 0.000 0.473 121 P HA 0.309 nan 4.420 nan 0.000 0.275 121 P C -0.500 176.836 177.300 0.059 0.000 1.227 121 P CA -0.114 63.010 63.100 0.039 0.000 0.781 121 P CB 0.532 32.251 31.700 0.031 0.000 0.906 122 M N 1.613 121.267 119.600 0.091 0.000 2.598 122 M HA 0.579 5.059 4.480 -0.001 0.000 0.317 122 M C 0.446 176.861 176.300 0.192 0.000 1.201 122 M CA -0.953 54.430 55.300 0.139 0.000 0.971 122 M CB 1.764 34.454 32.600 0.151 0.000 1.657 122 M HN 0.281 nan 8.290 nan 0.000 0.470 123 A N 2.023 125.010 122.820 0.279 0.000 2.366 123 A HA 0.496 4.816 4.320 -0.001 0.000 0.249 123 A C -2.454 175.290 177.584 0.267 0.000 1.084 123 A CA -1.264 50.947 52.037 0.290 0.000 0.794 123 A CB -0.736 18.502 19.000 0.398 0.000 1.034 123 A HN 0.436 nan 8.150 nan 0.000 0.491 124 P HA 0.107 nan 4.420 nan 0.000 0.261 124 P C -0.616 176.684 177.300 0.000 0.000 1.183 124 P CA 1.040 64.152 63.100 0.021 0.000 0.761 124 P CB 0.154 31.859 31.700 0.008 0.000 0.785 125 H N 1.969 120.912 119.070 -0.212 0.000 3.008 125 H HA 0.575 5.131 4.556 -0.001 0.000 0.354 125 H C -1.357 173.817 175.328 -0.255 0.000 1.252 125 H CA -1.103 54.649 56.048 -0.493 0.000 1.117 125 H CB 0.996 30.240 29.762 -0.864 0.000 1.857 125 H HN 0.160 nan 8.280 nan 0.000 0.547 126 I N 2.155 122.598 120.570 -0.211 0.000 2.436 126 I HA 0.164 4.333 4.170 -0.001 0.000 0.289 126 I C -0.485 175.638 176.117 0.011 0.000 1.010 126 I CA -0.827 60.406 61.300 -0.113 0.000 1.098 126 I CB 1.716 39.627 38.000 -0.148 0.000 1.266 126 I HN 0.403 nan 8.210 nan 0.000 0.434 127 N N 7.634 126.428 118.700 0.157 0.000 2.472 127 N HA 0.533 5.272 4.740 -0.001 0.000 0.277 127 N C -0.755 174.881 175.510 0.211 0.000 1.081 127 N CA -0.105 53.092 53.050 0.245 0.000 0.973 127 N CB 2.055 40.757 38.487 0.358 0.000 1.105 127 N HN 0.423 nan 8.380 nan 0.000 0.470 128 I N 0.628 121.332 120.570 0.223 0.000 2.608 128 I HA 0.244 4.413 4.170 -0.001 0.000 0.295 128 I C -0.186 176.095 176.117 0.274 0.000 1.049 128 I CA -0.622 60.778 61.300 0.167 0.000 1.063 128 I CB 1.976 40.019 38.000 0.071 0.000 1.248 128 I HN 0.226 nan 8.210 nan 0.000 0.424 129 S N 5.543 121.363 115.700 0.200 0.000 2.519 129 S HA 0.595 5.064 4.470 -0.001 0.000 0.309 129 S C -0.853 173.745 174.600 -0.002 0.000 1.100 129 S CA -0.457 57.835 58.200 0.153 0.000 1.059 129 S CB 1.660 65.037 63.200 0.296 0.000 1.008 129 S HN 0.388 nan 8.310 nan 0.000 0.478 130 L N 4.008 125.119 121.223 -0.186 0.000 2.317 130 L HA 0.789 5.128 4.340 -0.001 0.000 0.281 130 L C -1.742 174.916 176.870 -0.353 0.000 1.024 130 L CA -0.170 54.586 54.840 -0.140 0.000 0.810 130 L CB 0.451 42.470 42.059 -0.067 0.000 1.240 130 L HN 0.526 nan 8.230 nan 0.000 0.427 131 F N 3.880 123.881 119.950 0.083 0.000 2.577 131 F HA 0.949 5.476 4.527 -0.001 0.000 0.318 131 F C 0.213 176.083 175.800 0.116 0.000 1.065 131 F CA -0.066 58.020 58.000 0.144 0.000 0.929 131 F CB 2.064 41.244 39.000 0.301 0.000 1.237 131 F HN 0.767 nan 8.300 nan 0.000 0.468 132 A N 1.328 124.288 122.820 0.234 0.000 2.519 132 A HA 0.440 4.759 4.320 -0.001 0.000 0.298 132 A C -1.202 176.415 177.584 0.055 0.000 0.963 132 A CA -1.081 51.035 52.037 0.131 0.000 0.624 132 A CB 0.720 19.789 19.000 0.115 0.000 1.356 132 A HN 0.813 nan 8.150 nan 0.000 0.441 133 R N 0.364 120.875 120.500 0.019 0.000 2.502 133 R HA 0.362 4.701 4.340 -0.001 0.000 0.292 133 R C 1.263 177.554 176.300 -0.014 0.000 0.998 133 R CA 2.082 58.167 56.100 -0.025 0.000 1.056 133 R CB -0.131 30.135 30.300 -0.057 0.000 0.939 133 R HN 2.529 nan 8.270 nan 0.000 0.411 134 G N 3.955 112.741 108.800 -0.023 0.000 2.175 134 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 134 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 134 G C 0.121 174.996 174.900 -0.041 0.000 0.982 134 G CA 0.120 45.204 45.100 -0.027 0.000 0.641 134 G HN 0.585 nan 8.290 nan 0.000 0.527 135 I N 1.702 122.248 120.570 -0.041 0.000 2.359 135 I HA 0.265 4.434 4.170 -0.001 0.000 0.284 135 I C 0.908 176.988 176.117 -0.061 0.000 1.018 135 I CA -0.967 60.286 61.300 -0.078 0.000 1.173 135 I CB 1.221 39.157 38.000 -0.106 0.000 1.326 135 I HN -0.082 nan 8.210 nan 0.000 0.462 136 N N 5.019 123.673 118.700 -0.077 0.000 2.188 136 N HA 0.032 4.772 4.740 -0.001 0.000 0.184 136 N C 0.226 175.701 175.510 -0.058 0.000 1.018 136 N CA 1.280 54.296 53.050 -0.056 0.000 0.858 136 N CB 0.597 39.048 38.487 -0.060 0.000 0.989 136 N HN 0.541 nan 8.380 nan 0.000 0.426 137 I N 1.073 121.564 120.570 -0.132 0.000 2.571 137 I HA 0.074 4.243 4.170 -0.001 0.000 0.289 137 I C -0.294 175.589 176.117 -0.391 0.000 1.115 137 I CA -0.889 60.288 61.300 -0.204 0.000 1.045 137 I CB 1.351 39.212 38.000 -0.232 0.000 1.238 137 I HN 0.126 nan 8.210 nan 0.000 0.424 138 H N 6.876 125.687 119.070 -0.432 0.000 2.948 138 H HA 0.172 4.728 4.556 -0.001 0.000 0.351 138 H C -1.316 173.576 175.328 -0.726 0.000 1.079 138 H CA -0.153 55.428 56.048 -0.778 0.000 1.407 138 H CB 0.459 29.267 29.762 -1.589 0.000 1.373 138 H HN 0.513 nan 8.280 nan 0.000 0.605 139 L N 3.706 124.527 121.223 -0.670 0.000 2.275 139 L HA 0.196 4.535 4.340 -0.001 0.000 0.288 139 L C 0.243 176.930 176.870 -0.304 0.000 1.046 139 L CA -0.662 53.815 54.840 -0.606 0.000 0.805 139 L CB 0.850 42.384 42.059 -0.876 0.000 1.193 139 L HN 0.557 nan 8.230 nan 0.000 0.426 140 H N 1.732 120.854 119.070 0.085 0.000 2.517 140 H HA 0.438 4.993 4.556 -0.001 0.000 0.317 140 H C -0.191 175.436 175.328 0.498 0.000 1.080 140 H CA -0.083 56.156 56.048 0.318 0.000 1.301 140 H CB 1.980 31.955 29.762 0.356 0.000 1.425 140 H HN 0.515 nan 8.280 nan 0.000 0.471 141 T N 2.596 117.520 114.554 0.616 0.000 2.787 141 T HA 0.556 4.906 4.350 -0.001 0.000 0.297 141 T C -0.752 174.241 174.700 0.488 0.000 1.221 141 T CA -0.777 61.615 62.100 0.488 0.000 1.006 141 T CB 1.839 70.890 68.868 0.304 0.000 1.328 141 T HN 0.611 nan 8.240 nan 0.000 0.509 142 R N 1.158 121.925 120.500 0.446 0.000 2.686 142 R HA 0.613 4.953 4.340 -0.001 0.000 0.283 142 R C -1.264 175.002 176.300 -0.057 0.000 0.978 142 R CA -0.832 55.395 56.100 0.212 0.000 0.897 142 R CB 2.139 32.580 30.300 0.233 0.000 1.192 142 R HN 0.526 nan 8.270 nan 0.000 0.457 143 L N 2.997 123.979 121.223 -0.402 0.000 2.295 143 L HA 0.513 4.852 4.340 -0.001 0.000 0.285 143 L C -1.438 174.980 176.870 -0.752 0.000 1.035 143 L CA -0.559 53.792 54.840 -0.815 0.000 0.806 143 L CB 0.633 42.072 42.059 -1.034 0.000 1.214 143 L HN 0.554 nan 8.230 nan 0.000 0.426 144 Y N 3.355 123.305 120.300 -0.582 0.000 2.587 144 Y HA 0.529 5.078 4.550 -0.001 0.000 0.337 144 Y C -0.664 174.806 175.900 -0.717 0.000 1.065 144 Y CA -0.522 57.296 58.100 -0.471 0.000 1.126 144 Y CB 1.722 40.107 38.460 -0.125 0.000 1.279 144 Y HN 0.338 nan 8.280 nan 0.000 0.489 145 F N 1.202 121.165 119.950 0.021 0.000 2.436 145 F HA 0.222 4.749 4.527 -0.001 0.000 0.340 145 F C 1.018 176.858 175.800 0.066 0.000 1.113 145 F CA -1.210 56.722 58.000 -0.113 0.000 1.022 145 F CB 1.117 39.938 39.000 -0.297 0.000 1.128 145 F HN 0.567 nan 8.300 nan 0.000 0.466 146 D N 0.117 120.696 120.400 0.298 0.000 2.264 146 D HA -0.188 4.452 4.640 -0.001 0.000 0.208 146 D C 0.819 177.251 176.300 0.220 0.000 0.966 146 D CA 1.062 55.204 54.000 0.237 0.000 0.864 146 D CB -0.538 40.389 40.800 0.212 0.000 0.933 146 D HN 0.565 nan 8.370 nan 0.000 0.499 147 D N -0.131 120.435 120.400 0.276 0.000 2.319 147 D HA -0.040 4.600 4.640 -0.001 0.000 0.230 147 D C 0.489 176.875 176.300 0.144 0.000 1.094 147 D CA 0.057 54.172 54.000 0.192 0.000 0.856 147 D CB -0.171 40.750 40.800 0.202 0.000 0.915 147 D HN 0.146 nan 8.370 nan 0.000 0.517 148 E N 0.088 120.387 120.200 0.165 0.000 2.869 148 E HA 0.310 4.659 4.350 -0.001 0.000 0.207 148 E C 1.313 177.982 176.600 0.116 0.000 0.986 148 E CA -0.212 56.269 56.400 0.133 0.000 1.131 148 E CB 0.867 30.674 29.700 0.177 0.000 1.098 148 E HN 0.269 nan 8.360 nan 0.000 0.459 149 A N 1.126 124.003 122.820 0.096 0.000 1.896 149 A HA -0.343 3.977 4.320 -0.001 0.000 0.220 149 A C 2.127 179.740 177.584 0.049 0.000 1.206 149 A CA 1.874 53.951 52.037 0.066 0.000 0.647 149 A CB -0.392 18.641 19.000 0.056 0.000 0.828 149 A HN 0.279 nan 8.150 nan 0.000 0.455 150 Q N -1.122 118.705 119.800 0.046 0.000 2.096 150 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 150 Q C 2.468 178.490 176.000 0.037 0.000 0.982 150 Q CA 1.587 57.410 55.803 0.034 0.000 0.850 150 Q CB -0.385 28.370 28.738 0.028 0.000 0.901 150 Q HN 0.730 nan 8.270 nan 0.000 0.422 151 A N 1.197 124.049 122.820 0.054 0.000 1.897 151 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 151 A C 1.758 179.386 177.584 0.074 0.000 1.181 151 A CA 1.396 53.473 52.037 0.067 0.000 0.620 151 A CB -0.470 18.584 19.000 0.089 0.000 0.821 151 A HN 0.279 nan 8.150 nan 0.000 0.443 152 N N 0.783 119.530 118.700 0.078 0.000 2.149 152 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 152 N C 1.796 177.288 175.510 -0.030 0.000 1.019 152 N CA 1.622 54.685 53.050 0.022 0.000 0.857 152 N CB -0.599 37.897 38.487 0.015 0.000 0.997 152 N HN 0.476 nan 8.380 nan 0.000 0.426 153 A N 0.807 123.623 122.820 -0.005 0.000 1.972 153 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 153 A C 1.920 179.498 177.584 -0.009 0.000 1.169 153 A CA 1.346 53.376 52.037 -0.012 0.000 0.635 153 A CB -0.062 18.939 19.000 0.002 0.000 0.810 153 A HN 0.060 nan 8.150 nan 0.000 0.446 154 K N -1.044 119.359 120.400 0.005 0.000 2.379 154 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 154 K C 0.524 177.131 176.600 0.012 0.000 1.031 154 K CA -0.184 56.109 56.287 0.010 0.000 1.037 154 K CB -1.449 31.064 32.500 0.020 0.000 0.824 154 K HN 0.414 nan 8.250 nan 0.000 0.516 155 C N 4.964 124.271 119.300 0.012 0.000 2.517 155 C HA 0.013 4.473 4.460 -0.001 0.000 0.403 155 C C -0.628 174.360 174.990 -0.003 0.000 1.467 155 C CA -1.341 57.691 59.018 0.023 0.000 1.542 155 C CB 0.240 28.006 27.740 0.043 0.000 2.482 155 C HN 0.322 nan 8.230 nan 0.000 0.610 156 P HA -0.091 nan 4.420 nan 0.000 0.218 156 P C 1.527 178.812 177.300 -0.025 0.000 1.149 156 P CA 1.446 64.540 63.100 -0.010 0.000 0.817 156 P CB 0.094 31.789 31.700 -0.008 0.000 0.785 157 V N 0.011 119.903 119.914 -0.038 0.000 2.302 157 V HA -0.156 3.964 4.120 -0.001 0.000 0.243 157 V C 2.643 178.723 176.094 -0.023 0.000 1.036 157 V CA 1.196 63.452 62.300 -0.074 0.000 1.020 157 V CB -1.226 30.494 31.823 -0.172 0.000 0.657 157 V HN -0.004 nan 8.190 nan 0.000 0.453 158 L N 0.793 121.986 121.223 -0.049 0.000 2.083 158 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 158 L C 2.091 178.935 176.870 -0.043 0.000 1.083 158 L CA 1.760 56.540 54.840 -0.101 0.000 0.752 158 L CB -1.176 40.691 42.059 -0.321 0.000 0.899 158 L HN 0.366 nan 8.230 nan 0.000 0.433 159 N N -0.812 117.868 118.700 -0.033 0.000 2.512 159 N HA -0.080 4.660 4.740 -0.001 0.000 0.183 159 N C 1.737 177.250 175.510 0.006 0.000 1.073 159 N CA 0.617 53.658 53.050 -0.015 0.000 0.911 159 N CB 0.077 38.555 38.487 -0.015 0.000 0.964 159 N HN 0.398 nan 8.380 nan 0.000 0.447 160 L N 0.645 121.882 121.223 0.023 0.000 2.418 160 L HA 0.140 4.479 4.340 -0.001 0.000 0.218 160 L C 0.583 177.492 176.870 0.065 0.000 1.125 160 L CA 0.233 55.100 54.840 0.045 0.000 0.835 160 L CB 0.062 42.153 42.059 0.054 0.000 0.953 160 L HN 0.000 nan 8.230 nan 0.000 0.454 161 I N 0.366 120.976 120.570 0.067 0.000 2.421 161 I HA -0.062 4.107 4.170 -0.001 0.000 0.291 161 I C 1.408 177.539 176.117 0.023 0.000 1.089 161 I CA 0.080 61.413 61.300 0.055 0.000 1.354 161 I CB 0.765 38.792 38.000 0.046 0.000 1.413 161 I HN 0.191 nan 8.210 nan 0.000 0.513 162 E N 4.069 124.282 120.200 0.023 0.000 2.065 162 E HA -0.214 4.136 4.350 -0.001 0.000 0.201 162 E C 0.368 176.969 176.600 0.002 0.000 1.016 162 E CA 1.323 57.730 56.400 0.012 0.000 0.818 162 E CB 0.169 29.877 29.700 0.012 0.000 0.749 162 E HN 0.557 nan 8.360 nan 0.000 0.453 163 Q N -0.080 119.718 119.800 -0.004 0.000 2.360 163 Q HA 0.120 4.459 4.340 -0.001 0.000 0.254 163 Q C -1.910 174.080 176.000 -0.017 0.000 0.975 163 Q CA -1.890 53.907 55.803 -0.011 0.000 0.912 163 Q CB 1.227 29.957 28.738 -0.014 0.000 1.212 163 Q HN 0.049 nan 8.270 nan 0.000 0.452 164 P HA -0.234 nan 4.420 nan 0.000 0.217 164 P C 0.833 178.118 177.300 -0.025 0.000 1.151 164 P CA 1.442 64.529 63.100 -0.021 0.000 0.849 164 P CB 0.530 32.220 31.700 -0.017 0.000 0.787 165 Q N -0.493 119.293 119.800 -0.023 0.000 2.077 165 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 165 Q C 2.214 178.192 176.000 -0.035 0.000 0.989 165 Q CA 1.625 57.412 55.803 -0.026 0.000 0.853 165 Q CB -0.787 27.936 28.738 -0.026 0.000 0.907 165 Q HN 0.350 nan 8.270 nan 0.000 0.418 166 R N 0.101 120.577 120.500 -0.040 0.000 2.148 166 R HA -0.006 4.333 4.340 -0.001 0.000 0.227 166 R C 2.162 178.427 176.300 -0.059 0.000 1.103 166 R CA 0.897 56.962 56.100 -0.057 0.000 0.983 166 R CB -0.223 30.040 30.300 -0.063 0.000 0.874 166 R HN 0.230 nan 8.270 nan 0.000 0.451 167 R N 1.180 121.651 120.500 -0.047 0.000 2.120 167 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 167 R C 1.903 178.175 176.300 -0.048 0.000 1.123 167 R CA 1.431 57.497 56.100 -0.057 0.000 0.975 167 R CB -0.134 30.124 30.300 -0.070 0.000 0.866 167 R HN 0.389 nan 8.270 nan 0.000 0.446 168 E N -0.127 120.054 120.200 -0.032 0.000 2.153 168 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 168 E C 1.895 178.502 176.600 0.010 0.000 0.988 168 E CA 1.627 58.022 56.400 -0.009 0.000 0.811 168 E CB -0.158 29.537 29.700 -0.008 0.000 0.746 168 E HN 0.449 nan 8.360 nan 0.000 0.466 169 T N -0.686 113.857 114.554 -0.018 0.000 2.977 169 T HA -0.085 4.264 4.350 -0.001 0.000 0.271 169 T C 1.658 176.397 174.700 0.064 0.000 1.105 169 T CA 0.703 62.782 62.100 -0.034 0.000 1.116 169 T CB -0.119 68.683 68.868 -0.110 0.000 0.878 169 T HN 0.106 nan 8.240 nan 0.000 0.509 170 L N -0.477 120.822 121.223 0.128 0.000 2.585 170 L HA 0.394 4.734 4.340 -0.001 0.000 0.226 170 L C 0.020 177.091 176.870 0.336 0.000 1.113 170 L CA -0.165 54.860 54.840 0.309 0.000 0.876 170 L CB -0.013 42.170 42.059 0.208 0.000 1.072 170 L HN 0.259 nan 8.230 nan 0.000 0.468 171 I N 0.962 121.661 120.570 0.215 0.000 2.301 171 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 171 I C 0.752 177.000 176.117 0.218 0.000 1.046 171 I CA 0.092 61.493 61.300 0.169 0.000 1.282 171 I CB 1.070 39.134 38.000 0.107 0.000 1.409 171 I HN -0.086 nan 8.210 nan 0.000 0.484 172 A N 5.191 128.106 122.820 0.159 0.000 2.440 172 A HA 0.627 4.946 4.320 -0.001 0.000 0.251 172 A C 0.531 178.289 177.584 0.290 0.000 1.089 172 A CA -0.551 51.627 52.037 0.236 0.000 0.779 172 A CB -0.028 19.000 19.000 0.047 0.000 1.022 172 A HN 0.711 nan 8.150 nan 0.000 0.492 173 K N 2.950 123.524 120.400 0.289 0.000 2.284 173 K HA 0.378 4.697 4.320 -0.001 0.000 0.287 173 K C 0.244 176.999 176.600 0.259 0.000 1.081 173 K CA -0.376 56.056 56.287 0.243 0.000 0.910 173 K CB 0.126 32.711 32.500 0.141 0.000 1.088 173 K HN 0.902 nan 8.250 nan 0.000 0.478 174 R N 1.372 122.030 120.500 0.263 0.000 2.570 174 R HA 0.340 4.679 4.340 -0.001 0.000 0.277 174 R C 0.241 176.469 176.300 -0.119 0.000 1.039 174 R CA 0.869 56.904 56.100 -0.109 0.000 1.065 174 R CB -0.259 29.977 30.300 -0.105 0.000 0.964 174 R HN 1.016 nan 8.270 nan 0.000 0.428 175 C N 0.459 119.626 119.300 -0.222 0.000 3.251 175 C HA 0.691 5.150 4.460 -0.001 0.000 0.376 175 C C -1.070 173.828 174.990 -0.153 0.000 1.791 175 C CA -0.993 57.949 59.018 -0.126 0.000 1.163 175 C CB 1.330 29.033 27.740 -0.061 0.000 2.128 175 C HN 0.902 nan 8.230 nan 0.000 0.429 176 E N -0.400 119.746 120.200 -0.091 0.000 2.308 176 E HA 0.704 5.054 4.350 -0.001 0.000 0.275 176 E C -1.952 174.621 176.600 -0.044 0.000 0.890 176 E CA -0.453 55.904 56.400 -0.073 0.000 0.754 176 E CB 2.351 32.016 29.700 -0.058 0.000 1.207 176 E HN 0.655 nan 8.360 nan 0.000 0.426 177 V N 4.824 124.720 119.914 -0.031 0.000 2.409 177 V HA 0.234 4.354 4.120 -0.001 0.000 0.290 177 V C -0.725 175.369 176.094 0.001 0.000 1.017 177 V CA -0.549 61.743 62.300 -0.013 0.000 0.841 177 V CB 1.582 33.399 31.823 -0.011 0.000 1.003 177 V HN 0.960 nan 8.190 nan 0.000 0.426 178 D N 4.378 124.779 120.400 0.001 0.000 2.699 178 D HA -0.189 4.450 4.640 -0.001 0.000 0.239 178 D C 1.255 177.556 176.300 0.002 0.000 1.136 178 D CA 1.254 55.258 54.000 0.006 0.000 0.668 178 D CB -0.813 39.997 40.800 0.017 0.000 1.060 178 D HN 1.383 nan 8.370 nan 0.000 0.429 179 G N 0.301 109.097 108.800 -0.006 0.000 2.168 179 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.257 179 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.257 179 G C 0.262 175.156 174.900 -0.010 0.000 0.997 179 G CA 1.108 46.202 45.100 -0.010 0.000 0.708 179 G HN 0.607 nan 8.290 nan 0.000 0.520 180 K N 0.466 120.861 120.400 -0.007 0.000 2.203 180 K HA 0.549 4.869 4.320 -0.001 0.000 0.251 180 K C 0.252 176.835 176.600 -0.027 0.000 0.944 180 K CA -0.364 55.923 56.287 -0.001 0.000 0.829 180 K CB 0.875 33.393 32.500 0.030 0.000 1.125 180 K HN 0.038 nan 8.250 nan 0.000 0.430 181 T N 1.857 116.389 114.554 -0.035 0.000 2.853 181 T HA 0.340 4.690 4.350 -0.001 0.000 0.298 181 T C -0.246 174.400 174.700 -0.091 0.000 0.978 181 T CA -0.366 61.671 62.100 -0.105 0.000 1.152 181 T CB 0.900 69.703 68.868 -0.108 0.000 0.914 181 T HN 0.604 nan 8.240 nan 0.000 0.539 182 A N 3.055 125.766 122.820 -0.183 0.000 2.479 182 A HA 0.828 5.147 4.320 -0.001 0.000 0.296 182 A C -1.722 175.742 177.584 -0.200 0.000 1.121 182 A CA -0.938 51.045 52.037 -0.089 0.000 0.743 182 A CB 1.383 20.352 19.000 -0.051 0.000 1.323 182 A HN 0.775 nan 8.150 nan 0.000 0.415 183 Y N -0.280 120.063 120.300 0.071 0.000 2.433 183 Y HA 0.568 5.118 4.550 -0.001 0.000 0.337 183 Y C 0.140 176.079 175.900 0.065 0.000 1.026 183 Y CA -0.453 57.714 58.100 0.111 0.000 1.037 183 Y CB 2.101 40.689 38.460 0.214 0.000 1.245 183 Y HN 0.757 nan 8.280 nan 0.000 0.443 184 R N 3.113 123.748 120.500 0.225 0.000 2.294 184 R HA 0.498 4.837 4.340 -0.001 0.000 0.319 184 R C -1.938 174.507 176.300 0.242 0.000 0.984 184 R CA -0.600 55.577 56.100 0.128 0.000 0.861 184 R CB 0.674 31.008 30.300 0.055 0.000 1.104 184 R HN 0.657 nan 8.270 nan 0.000 0.451 185 F N 4.461 124.432 119.950 0.036 0.000 2.646 185 F HA 0.316 4.842 4.527 -0.001 0.000 0.364 185 F C -1.113 174.793 175.800 0.177 0.000 1.137 185 F CA -0.942 57.135 58.000 0.129 0.000 1.085 185 F CB 0.934 40.057 39.000 0.204 0.000 1.331 185 F HN 0.465 nan 8.300 nan 0.000 0.472 186 D N 6.014 126.288 120.400 -0.210 0.000 2.210 186 D HA 0.405 5.045 4.640 -0.001 0.000 0.249 186 D C -0.203 175.888 176.300 -0.349 0.000 1.078 186 D CA 0.261 54.189 54.000 -0.119 0.000 0.875 186 D CB 2.120 42.965 40.800 0.075 0.000 1.175 186 D HN 0.414 nan 8.370 nan 0.000 0.440 187 I N 2.396 122.904 120.570 -0.103 0.000 2.389 187 I HA 0.256 4.425 4.170 -0.001 0.000 0.288 187 I C 0.192 176.373 176.117 0.106 0.000 0.999 187 I CA -0.666 60.585 61.300 -0.083 0.000 1.129 187 I CB 1.043 39.081 38.000 0.064 0.000 1.288 187 I HN -0.041 nan 8.210 nan 0.000 0.444 188 R N 6.802 127.338 120.500 0.060 0.000 2.246 188 R HA 0.434 4.773 4.340 -0.001 0.000 0.332 188 R C 0.660 177.064 176.300 0.173 0.000 0.974 188 R CA -0.492 55.684 56.100 0.127 0.000 0.837 188 R CB 1.574 31.894 30.300 0.033 0.000 1.145 188 R HN 0.690 nan 8.270 nan 0.000 0.467 189 I N 0.836 121.544 120.570 0.229 0.000 2.315 189 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 189 I C 1.090 177.332 176.117 0.210 0.000 1.117 189 I CA 1.469 62.932 61.300 0.272 0.000 1.404 189 I CB 0.132 38.199 38.000 0.111 0.000 1.071 189 I HN 0.525 nan 8.210 nan 0.000 0.419 190 Q N -0.558 119.312 119.800 0.118 0.000 2.418 190 Q HA 0.461 4.800 4.340 -0.001 0.000 0.282 190 Q C -0.223 175.795 176.000 0.029 0.000 1.044 190 Q CA 0.053 55.896 55.803 0.066 0.000 0.813 190 Q CB 2.229 30.991 28.738 0.039 0.000 1.428 190 Q HN 0.293 nan 8.270 nan 0.000 0.402 191 G N 1.988 110.794 108.800 0.010 0.000 2.512 191 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.240 191 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.240 191 G C -1.193 173.692 174.900 -0.026 0.000 1.246 191 G CA 0.076 45.168 45.100 -0.013 0.000 0.919 191 G HN 0.806 nan 8.290 nan 0.000 0.577 192 E N 1.205 121.380 120.200 -0.042 0.000 2.480 192 E HA 0.425 4.775 4.350 -0.001 0.000 0.258 192 E C 1.238 177.800 176.600 -0.063 0.000 0.984 192 E CA 0.812 57.179 56.400 -0.053 0.000 0.930 192 E CB -0.163 29.498 29.700 -0.065 0.000 0.936 192 E HN 2.518 nan 8.360 nan 0.000 0.466 193 G N 1.941 110.704 108.800 -0.062 0.000 2.179 193 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.257 193 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.257 193 G C 0.123 174.976 174.900 -0.080 0.000 1.010 193 G CA 0.325 45.382 45.100 -0.072 0.000 0.736 193 G HN 0.760 nan 8.290 nan 0.000 0.513 194 E N 0.724 120.888 120.200 -0.061 0.000 2.608 194 E HA 0.200 4.550 4.350 -0.001 0.000 0.259 194 E C 0.710 177.214 176.600 -0.160 0.000 0.951 194 E CA 0.686 57.052 56.400 -0.057 0.000 0.945 194 E CB 0.239 29.932 29.700 -0.013 0.000 0.916 194 E HN 0.270 nan 8.360 nan 0.000 0.477 195 T N 3.371 117.764 114.554 -0.269 0.000 2.907 195 T HA 0.118 4.467 4.350 -0.001 0.000 0.298 195 T C -0.154 174.061 174.700 -0.809 0.000 1.017 195 T CA -0.756 61.034 62.100 -0.517 0.000 1.118 195 T CB 1.004 69.477 68.868 -0.657 0.000 0.948 195 T HN 0.260 nan 8.240 nan 0.000 0.531 196 V N 4.221 123.773 119.914 -0.603 0.000 2.585 196 V HA 0.202 4.322 4.120 -0.001 0.000 0.296 196 V C -0.281 175.262 176.094 -0.918 0.000 1.035 196 V CA 0.321 62.264 62.300 -0.596 0.000 1.084 196 V CB -0.548 31.006 31.823 -0.448 0.000 0.953 196 V HN 0.634 nan 8.190 nan 0.000 0.483 197 F N 4.259 123.985 119.950 -0.375 0.000 2.546 197 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 197 F C -0.219 175.356 175.800 -0.375 0.000 1.076 197 F CA -0.809 56.994 58.000 -0.329 0.000 0.928 197 F CB 1.510 40.422 39.000 -0.147 0.000 1.189 197 F HN 0.246 nan 8.300 nan 0.000 0.465 198 F N 0.354 120.506 119.950 0.337 0.000 2.523 198 F HA 0.491 5.017 4.527 -0.001 0.000 0.329 198 F C -0.282 175.618 175.800 0.167 0.000 1.061 198 F CA -1.017 57.143 58.000 0.267 0.000 0.967 198 F CB 1.217 40.443 39.000 0.377 0.000 1.218 198 F HN 0.260 nan 8.300 nan 0.000 0.480 199 D N 0.986 121.598 120.400 0.354 0.000 2.649 199 D HA 0.588 5.228 4.640 -0.001 0.000 0.249 199 D C -1.202 175.172 176.300 0.124 0.000 1.112 199 D CA -0.167 53.881 54.000 0.080 0.000 0.850 199 D CB 1.351 42.188 40.800 0.061 0.000 1.399 199 D HN 0.283 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.976 119.950 0.044 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 200 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574