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 2xev_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTAYNVAFD ALKNGKYDDA SQLFLSFLEL YPNGVYTPNA LYWLGESYYA DATA SEQUENCE TRNFQLAEAQ FRDLVSRYPT HDKAAGGLLK LGLSQYGEGK NTEAQQTLQQ DATA SEQUENCE VATQYPGSDA ARVAQERLQS IRLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.439 177.584 -0.242 0.000 1.274 1 A CA 0.000 51.774 52.037 -0.439 0.000 0.836 1 A CB 0.000 18.470 19.000 -0.884 0.000 0.831 2 R N -0.070 120.285 120.500 -0.243 0.000 2.643 2 R HA 0.365 4.705 4.340 -0.001 0.000 0.270 2 R C 0.993 177.273 176.300 -0.034 0.000 1.061 2 R CA 0.583 56.615 56.100 -0.113 0.000 1.107 2 R CB 0.375 30.578 30.300 -0.161 0.000 0.999 2 R HN 0.762 nan 8.270 nan 0.000 0.460 3 T N 1.611 116.163 114.554 -0.002 0.000 2.759 3 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 3 T C 1.817 176.543 174.700 0.043 0.000 1.042 3 T CA 1.670 63.778 62.100 0.013 0.000 1.140 3 T CB -0.099 68.781 68.868 0.020 0.000 0.864 3 T HN 0.744 nan 8.240 nan 0.000 0.455 4 A N 0.384 123.288 122.820 0.140 0.000 1.933 4 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 4 A C 2.078 179.741 177.584 0.132 0.000 1.175 4 A CA 1.468 53.645 52.037 0.234 0.000 0.628 4 A CB -0.944 18.368 19.000 0.520 0.000 0.814 4 A HN 0.607 nan 8.150 nan 0.000 0.444 5 Y N 1.237 121.494 120.300 -0.071 0.000 2.163 5 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 5 Y C 2.241 177.964 175.900 -0.296 0.000 1.136 5 Y CA 2.030 59.850 58.100 -0.467 0.000 1.147 5 Y CB -0.175 37.878 38.460 -0.679 0.000 0.987 5 Y HN 0.320 nan 8.280 nan 0.000 0.509 6 N N 0.189 118.834 118.700 -0.090 0.000 2.120 6 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 6 N C 2.064 177.482 175.510 -0.152 0.000 1.024 6 N CA 2.036 55.029 53.050 -0.095 0.000 0.852 6 N CB -0.851 37.610 38.487 -0.042 0.000 1.003 6 N HN 0.487 nan 8.380 nan 0.000 0.424 7 V N -1.210 118.605 119.914 -0.165 0.000 2.548 7 V HA 0.075 4.195 4.120 -0.001 0.000 0.249 7 V C 2.253 178.166 176.094 -0.301 0.000 1.055 7 V CA 1.525 63.721 62.300 -0.175 0.000 1.065 7 V CB -1.075 30.677 31.823 -0.117 0.000 0.681 7 V HN 0.175 nan 8.190 nan 0.000 0.462 8 A N 0.218 122.733 122.820 -0.509 0.000 1.877 8 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 8 A C 2.096 179.199 177.584 -0.803 0.000 1.186 8 A CA 1.950 53.433 52.037 -0.923 0.000 0.620 8 A CB -0.947 16.997 19.000 -1.760 0.000 0.822 8 A HN 0.621 nan 8.150 nan 0.000 0.443 9 F N 1.164 120.658 119.950 -0.760 0.000 2.171 9 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 9 F C 1.787 177.400 175.800 -0.312 0.000 1.090 9 F CA 1.994 59.741 58.000 -0.422 0.000 1.293 9 F CB -0.111 38.612 39.000 -0.462 0.000 1.013 9 F HN 0.239 nan 8.300 nan 0.000 0.486 10 D N 0.414 120.741 120.400 -0.123 0.000 2.149 10 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 10 D C 2.360 178.520 176.300 -0.235 0.000 0.990 10 D CA 1.459 55.379 54.000 -0.133 0.000 0.839 10 D CB -0.664 40.081 40.800 -0.091 0.000 0.948 10 D HN 0.390 nan 8.370 nan 0.000 0.460 11 A N 0.643 123.304 122.820 -0.265 0.000 1.898 11 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 11 A C 2.265 179.657 177.584 -0.319 0.000 1.181 11 A CA 0.994 52.877 52.037 -0.258 0.000 0.620 11 A CB -0.795 18.066 19.000 -0.232 0.000 0.819 11 A HN 0.278 nan 8.150 nan 0.000 0.442 12 L N 0.490 121.503 121.223 -0.349 0.000 2.046 12 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 12 L C 2.575 179.181 176.870 -0.441 0.000 1.077 12 L CA 2.549 57.177 54.840 -0.353 0.000 0.747 12 L CB -0.368 41.470 42.059 -0.368 0.000 0.896 12 L HN 0.563 nan 8.230 nan 0.000 0.432 13 K N -1.049 119.024 120.400 -0.544 0.000 2.211 13 K HA -0.152 4.168 4.320 -0.001 0.000 0.203 13 K C 1.157 177.609 176.600 -0.246 0.000 1.050 13 K CA 1.983 58.034 56.287 -0.392 0.000 0.945 13 K CB -0.543 31.748 32.500 -0.349 0.000 0.732 13 K HN 0.404 nan 8.250 nan 0.000 0.451 14 N N 0.263 118.805 118.700 -0.263 0.000 2.383 14 N HA 0.092 4.832 4.740 -0.001 0.000 0.192 14 N C 0.236 175.570 175.510 -0.294 0.000 1.141 14 N CA 0.483 53.401 53.050 -0.220 0.000 0.851 14 N CB 0.885 39.263 38.487 -0.181 0.000 0.976 14 N HN 0.495 nan 8.380 nan 0.000 0.465 15 G N 1.040 109.563 108.800 -0.461 0.000 2.153 15 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.252 15 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.252 15 G C -0.007 174.312 174.900 -0.969 0.000 0.994 15 G CA 0.039 44.651 45.100 -0.813 0.000 0.698 15 G HN 0.335 nan 8.290 nan 0.000 0.521 16 K N 0.591 120.598 120.400 -0.655 0.000 2.333 16 K HA 0.420 4.740 4.320 -0.001 0.000 0.241 16 K C 0.958 177.349 176.600 -0.349 0.000 1.193 16 K CA -0.641 55.405 56.287 -0.403 0.000 1.142 16 K CB -0.024 32.331 32.500 -0.240 0.000 1.731 16 K HN 0.362 nan 8.250 nan 0.000 0.344 17 Y N 1.030 121.305 120.300 -0.043 0.000 2.224 17 Y HA -0.274 4.276 4.550 -0.000 0.000 0.289 17 Y C 2.073 177.955 175.900 -0.031 0.000 1.146 17 Y CA 1.272 59.352 58.100 -0.032 0.000 1.182 17 Y CB -0.364 38.090 38.460 -0.010 0.000 0.983 17 Y HN 0.544 nan 8.280 nan 0.000 0.524 18 D N -0.149 120.310 120.400 0.099 0.000 2.084 18 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 18 D C 1.288 177.597 176.300 0.014 0.000 0.990 18 D CA 1.728 55.763 54.000 0.058 0.000 0.826 18 D CB -0.737 40.089 40.800 0.043 0.000 0.971 18 D HN 0.222 nan 8.370 nan 0.000 0.453 19 D N 0.867 121.250 120.400 -0.028 0.000 2.117 19 D HA -0.013 4.626 4.640 -0.001 0.000 0.197 19 D C 2.192 178.452 176.300 -0.067 0.000 0.987 19 D CA 1.969 55.937 54.000 -0.053 0.000 0.829 19 D CB -0.578 40.172 40.800 -0.084 0.000 0.961 19 D HN 0.358 nan 8.370 nan 0.000 0.460 20 A N 0.797 123.579 122.820 -0.064 0.000 1.908 20 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 20 A C 2.299 179.919 177.584 0.059 0.000 1.181 20 A CA 2.551 54.570 52.037 -0.030 0.000 0.627 20 A CB -0.863 18.171 19.000 0.057 0.000 0.818 20 A HN 0.341 nan 8.150 nan 0.000 0.445 21 S N -0.906 114.795 115.700 0.003 0.000 2.382 21 S HA -0.224 4.246 4.470 -0.001 0.000 0.228 21 S C 1.890 176.461 174.600 -0.048 0.000 1.027 21 S CA 1.444 59.559 58.200 -0.142 0.000 0.991 21 S CB -0.424 62.586 63.200 -0.317 0.000 0.823 21 S HN 0.561 nan 8.310 nan 0.000 0.469 22 Q N 1.325 121.122 119.800 -0.005 0.000 2.079 22 Q HA 0.177 4.517 4.340 -0.001 0.000 0.200 22 Q C 2.399 178.404 176.000 0.009 0.000 0.974 22 Q CA 1.090 56.905 55.803 0.020 0.000 0.840 22 Q CB -0.696 28.050 28.738 0.013 0.000 0.898 22 Q HN 0.586 nan 8.270 nan 0.000 0.430 23 L N -0.802 120.386 121.223 -0.057 0.000 2.056 23 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 23 L C 2.192 178.995 176.870 -0.112 0.000 1.078 23 L CA 0.845 55.606 54.840 -0.131 0.000 0.749 23 L CB -0.420 41.468 42.059 -0.286 0.000 0.901 23 L HN 0.068 nan 8.230 nan 0.000 0.433 24 F N -0.518 119.445 119.950 0.023 0.000 2.206 24 F HA -0.184 4.342 4.527 -0.000 0.000 0.298 24 F C 2.231 178.128 175.800 0.162 0.000 1.090 24 F CA 0.981 59.035 58.000 0.089 0.000 1.323 24 F CB -0.555 38.455 39.000 0.017 0.000 1.028 24 F HN -0.052 nan 8.300 nan 0.000 0.492 25 L N -0.451 120.918 121.223 0.244 0.000 2.012 25 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 25 L C 2.669 179.650 176.870 0.185 0.000 1.073 25 L CA 2.060 57.018 54.840 0.196 0.000 0.748 25 L CB -1.185 40.963 42.059 0.150 0.000 0.891 25 L HN 0.173 nan 8.230 nan 0.000 0.431 26 S N -1.088 114.702 115.700 0.149 0.000 2.359 26 S HA -0.316 4.154 4.470 -0.001 0.000 0.223 26 S C 2.140 176.834 174.600 0.156 0.000 1.039 26 S CA 1.770 60.038 58.200 0.112 0.000 1.042 26 S CB -0.860 62.388 63.200 0.079 0.000 0.915 26 S HN 0.528 nan 8.310 nan 0.000 0.439 27 F N 1.693 121.727 119.950 0.140 0.000 2.120 27 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 27 F C 1.887 177.867 175.800 0.298 0.000 1.095 27 F CA 1.826 59.993 58.000 0.279 0.000 1.249 27 F CB -0.334 38.855 39.000 0.315 0.000 0.995 27 F HN 0.232 nan 8.300 nan 0.000 0.480 28 L N -0.143 121.302 121.223 0.371 0.000 2.217 28 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 28 L C 2.354 179.269 176.870 0.075 0.000 1.107 28 L CA 0.781 55.773 54.840 0.254 0.000 0.783 28 L CB -0.583 41.659 42.059 0.305 0.000 0.919 28 L HN 0.099 nan 8.230 nan 0.000 0.442 29 E N 0.107 120.328 120.200 0.034 0.000 2.107 29 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 29 E C 2.287 178.799 176.600 -0.146 0.000 0.982 29 E CA 1.019 57.402 56.400 -0.028 0.000 0.809 29 E CB -0.000 29.693 29.700 -0.011 0.000 0.756 29 E HN 0.501 nan 8.360 nan 0.000 0.459 30 L N -0.829 120.220 121.223 -0.290 0.000 2.270 30 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 30 L C 0.337 176.701 176.870 -0.844 0.000 1.104 30 L CA 0.621 55.086 54.840 -0.624 0.000 0.804 30 L CB 0.088 41.633 42.059 -0.857 0.000 0.937 30 L HN 0.058 nan 8.230 nan 0.000 0.450 31 Y N -0.834 119.276 120.300 -0.317 0.000 2.584 31 Y HA 0.280 4.830 4.550 -0.001 0.000 0.358 31 Y C -1.824 173.987 175.900 -0.148 0.000 1.028 31 Y CA -2.229 55.680 58.100 -0.317 0.000 1.148 31 Y CB 0.098 38.159 38.460 -0.664 0.000 1.126 31 Y HN -0.070 nan 8.280 nan 0.000 0.658 32 P HA 0.005 nan 4.420 nan 0.000 0.236 32 P C 0.415 177.807 177.300 0.153 0.000 1.177 32 P CA 0.997 64.157 63.100 0.101 0.000 0.773 32 P CB 0.658 32.395 31.700 0.060 0.000 0.878 33 N N -0.258 118.530 118.700 0.147 0.000 2.536 33 N HA 0.225 4.965 4.740 -0.001 0.000 0.286 33 N C 0.012 175.614 175.510 0.155 0.000 1.577 33 N CA -0.222 52.925 53.050 0.162 0.000 0.883 33 N CB 0.251 38.808 38.487 0.117 0.000 1.390 33 N HN -0.114 nan 8.380 nan 0.000 0.491 34 G N -1.034 107.866 108.800 0.168 0.000 2.521 34 G HA2 0.346 4.305 3.960 -0.001 0.000 0.323 34 G HA3 0.346 4.305 3.960 -0.001 0.000 0.323 34 G C 1.180 176.145 174.900 0.108 0.000 1.211 34 G CA -0.246 44.945 45.100 0.152 0.000 0.979 34 G HN 0.201 nan 8.290 nan 0.000 0.490 35 V N -2.391 117.569 119.914 0.077 0.000 2.759 35 V HA -0.034 4.086 4.120 -0.001 0.000 0.256 35 V C 1.682 177.660 176.094 -0.193 0.000 1.080 35 V CA 1.263 63.531 62.300 -0.053 0.000 1.101 35 V CB -1.045 30.730 31.823 -0.081 0.000 0.698 35 V HN 0.577 nan 8.190 nan 0.000 0.477 36 Y N 2.165 122.463 120.300 -0.003 0.000 2.466 36 Y HA 0.098 4.647 4.550 -0.000 0.000 0.272 36 Y C 2.679 178.636 175.900 0.095 0.000 1.169 36 Y CA 0.784 58.847 58.100 -0.061 0.000 1.285 36 Y CB -0.237 38.063 38.460 -0.267 0.000 1.078 36 Y HN 0.496 nan 8.280 nan 0.000 0.523 37 T N -1.743 112.926 114.554 0.192 0.000 2.652 37 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 37 T C -0.447 174.191 174.700 -0.102 0.000 1.039 37 T CA 1.097 63.304 62.100 0.179 0.000 1.153 37 T CB -1.523 67.434 68.868 0.149 0.000 0.863 37 T HN 0.090 nan 8.240 nan 0.000 0.428 38 P HA -0.042 nan 4.420 nan 0.000 0.215 38 P C 1.333 178.406 177.300 -0.380 0.000 1.153 38 P CA 1.197 63.854 63.100 -0.738 0.000 0.853 38 P CB -0.278 30.523 31.700 -1.497 0.000 0.788 39 N N -0.419 118.120 118.700 -0.269 0.000 2.069 39 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 39 N C 1.756 177.365 175.510 0.165 0.000 1.031 39 N CA 1.773 54.841 53.050 0.031 0.000 0.852 39 N CB -1.159 37.525 38.487 0.329 0.000 1.018 39 N HN 0.049 nan 8.380 nan 0.000 0.423 40 A N 0.495 123.497 122.820 0.303 0.000 1.930 40 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 40 A C 2.332 179.943 177.584 0.045 0.000 1.175 40 A CA 0.852 53.053 52.037 0.274 0.000 0.627 40 A CB -0.665 18.683 19.000 0.579 0.000 0.815 40 A HN 0.242 nan 8.150 nan 0.000 0.443 41 L N -2.210 119.049 121.223 0.060 0.000 2.046 41 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 41 L C 2.559 179.337 176.870 -0.154 0.000 1.077 41 L CA 1.785 56.620 54.840 -0.008 0.000 0.747 41 L CB -0.600 41.497 42.059 0.062 0.000 0.896 41 L HN 0.582 nan 8.230 nan 0.000 0.432 42 Y N -0.400 119.748 120.300 -0.253 0.000 2.097 42 Y HA -0.292 4.258 4.550 -0.001 0.000 0.282 42 Y C 2.161 177.826 175.900 -0.392 0.000 1.152 42 Y CA 1.631 59.547 58.100 -0.307 0.000 1.136 42 Y CB -0.504 37.653 38.460 -0.505 0.000 0.975 42 Y HN 0.077 nan 8.280 nan 0.000 0.498 43 W N -0.820 120.284 121.300 -0.327 0.000 2.436 43 W HA -0.119 4.541 4.660 -0.000 0.000 0.284 43 W C 2.159 178.251 176.519 -0.713 0.000 1.225 43 W CA 0.364 57.322 57.345 -0.646 0.000 1.271 43 W CB -0.410 28.346 29.460 -1.172 0.000 1.114 43 W HN 0.152 nan 8.180 nan 0.000 0.559 44 L N 1.030 121.975 121.223 -0.462 0.000 2.017 44 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 44 L C 2.368 178.980 176.870 -0.431 0.000 1.073 44 L CA 2.556 57.184 54.840 -0.352 0.000 0.745 44 L CB -1.422 40.525 42.059 -0.186 0.000 0.894 44 L HN 0.016 nan 8.230 nan 0.000 0.432 45 G N -1.039 107.406 108.800 -0.592 0.000 2.446 45 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 45 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 45 G C 1.453 176.146 174.900 -0.345 0.000 1.168 45 G CA 0.741 45.234 45.100 -1.013 0.000 0.771 45 G HN 0.454 nan 8.290 nan 0.000 0.551 46 E N 0.832 120.919 120.200 -0.188 0.000 2.077 46 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 46 E C 2.957 179.592 176.600 0.058 0.000 0.989 46 E CA 1.086 57.520 56.400 0.058 0.000 0.800 46 E CB -0.330 29.397 29.700 0.044 0.000 0.746 46 E HN 0.371 nan 8.360 nan 0.000 0.452 47 S N 0.548 116.241 115.700 -0.013 0.000 2.356 47 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 47 S C 1.895 176.497 174.600 0.004 0.000 1.032 47 S CA 1.010 59.217 58.200 0.012 0.000 1.005 47 S CB -0.373 62.818 63.200 -0.014 0.000 0.867 47 S HN 0.269 nan 8.310 nan 0.000 0.449 48 Y N 0.163 120.460 120.300 -0.005 0.000 2.242 48 Y HA -0.085 4.465 4.550 -0.001 0.000 0.291 48 Y C 2.210 178.057 175.900 -0.089 0.000 1.137 48 Y CA 0.323 58.392 58.100 -0.052 0.000 1.181 48 Y CB -1.090 37.329 38.460 -0.067 0.000 0.989 48 Y HN 0.340 nan 8.280 nan 0.000 0.527 49 Y N 0.174 120.520 120.300 0.077 0.000 2.181 49 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 49 Y C 2.459 178.303 175.900 -0.093 0.000 1.146 49 Y CA 1.529 59.663 58.100 0.058 0.000 1.164 49 Y CB -0.451 38.152 38.460 0.239 0.000 0.982 49 Y HN 0.042 nan 8.280 nan 0.000 0.515 50 A N -0.906 121.908 122.820 -0.009 0.000 2.019 50 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 50 A C 2.019 179.473 177.584 -0.217 0.000 1.164 50 A CA 1.986 53.867 52.037 -0.260 0.000 0.644 50 A CB -1.236 17.252 19.000 -0.854 0.000 0.805 50 A HN 0.558 nan 8.150 nan 0.000 0.449 51 T N -4.332 110.131 114.554 -0.152 0.000 3.163 51 T HA 0.294 4.644 4.350 -0.001 0.000 0.252 51 T C 0.584 175.119 174.700 -0.275 0.000 1.056 51 T CA 0.162 62.194 62.100 -0.115 0.000 0.947 51 T CB -0.309 68.564 68.868 0.009 0.000 1.016 51 T HN 0.529 nan 8.240 nan 0.000 0.554 52 R N 0.651 120.816 120.500 -0.559 0.000 3.770 52 R HA -0.114 4.226 4.340 -0.001 0.000 0.305 52 R C -0.784 174.893 176.300 -1.037 0.000 1.184 52 R CA 0.571 56.004 56.100 -1.112 0.000 0.823 52 R CB -2.390 27.579 30.300 -0.552 0.000 1.285 52 R HN 0.467 nan 8.270 nan 0.000 0.499 53 N N 0.803 119.108 118.700 -0.659 0.000 3.188 53 N HA 0.062 4.802 4.740 -0.001 0.000 0.279 53 N C 0.447 175.756 175.510 -0.335 0.000 1.213 53 N CA 0.074 52.882 53.050 -0.403 0.000 1.138 53 N CB 0.117 38.452 38.487 -0.253 0.000 1.417 53 N HN 0.114 nan 8.380 nan 0.000 0.526 54 F N 0.772 120.692 119.950 -0.051 0.000 2.234 54 F HA -0.068 4.458 4.527 -0.000 0.000 0.299 54 F C 2.389 178.202 175.800 0.020 0.000 1.087 54 F CA 0.794 58.800 58.000 0.011 0.000 1.340 54 F CB -0.042 38.953 39.000 -0.009 0.000 1.031 54 F HN 0.307 nan 8.300 nan 0.000 0.500 55 Q N 0.122 119.986 119.800 0.107 0.000 2.083 55 Q HA -0.111 4.228 4.340 -0.001 0.000 0.198 55 Q C 2.318 178.296 176.000 -0.037 0.000 0.969 55 Q CA 1.247 57.075 55.803 0.042 0.000 0.838 55 Q CB -0.342 28.397 28.738 0.001 0.000 0.900 55 Q HN 0.426 nan 8.270 nan 0.000 0.436 56 L N 0.249 121.357 121.223 -0.192 0.000 2.046 56 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 56 L C 2.548 179.306 176.870 -0.186 0.000 1.077 56 L CA 0.904 55.507 54.840 -0.395 0.000 0.747 56 L CB -0.698 40.712 42.059 -1.082 0.000 0.896 56 L HN 0.223 nan 8.230 nan 0.000 0.432 57 A N 0.225 123.034 122.820 -0.019 0.000 1.865 57 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 57 A C 2.261 179.917 177.584 0.120 0.000 1.191 57 A CA 1.991 54.101 52.037 0.122 0.000 0.623 57 A CB -0.673 18.563 19.000 0.393 0.000 0.826 57 A HN 0.499 nan 8.150 nan 0.000 0.444 58 E N -0.049 120.298 120.200 0.244 0.000 2.086 58 E HA -0.230 4.120 4.350 -0.001 0.000 0.200 58 E C 2.079 178.774 176.600 0.158 0.000 1.012 58 E CA 1.547 58.100 56.400 0.255 0.000 0.812 58 E CB -0.335 29.478 29.700 0.188 0.000 0.743 58 E HN 0.532 nan 8.360 nan 0.000 0.453 59 A N 0.621 123.486 122.820 0.075 0.000 1.933 59 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 59 A C 2.140 179.750 177.584 0.044 0.000 1.175 59 A CA 1.628 53.697 52.037 0.053 0.000 0.628 59 A CB -0.408 18.607 19.000 0.024 0.000 0.814 59 A HN 0.317 nan 8.150 nan 0.000 0.444 60 Q N -0.890 118.896 119.800 -0.024 0.000 2.049 60 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 60 Q C 1.846 177.800 176.000 -0.076 0.000 0.971 60 Q CA 1.247 56.992 55.803 -0.096 0.000 0.833 60 Q CB -0.757 27.833 28.738 -0.246 0.000 0.896 60 Q HN 0.679 nan 8.270 nan 0.000 0.434 61 F N 1.241 121.236 119.950 0.075 0.000 2.171 61 F HA -0.080 4.447 4.527 -0.001 0.000 0.300 61 F C 2.579 178.424 175.800 0.074 0.000 1.090 61 F CA 1.016 59.051 58.000 0.060 0.000 1.293 61 F CB -0.544 38.480 39.000 0.041 0.000 1.013 61 F HN 0.076 nan 8.300 nan 0.000 0.486 62 R N 0.504 121.149 120.500 0.242 0.000 2.073 62 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 62 R C 1.793 178.171 176.300 0.131 0.000 1.134 62 R CA 2.149 58.346 56.100 0.163 0.000 0.952 62 R CB -0.516 29.858 30.300 0.124 0.000 0.850 62 R HN 0.136 nan 8.270 nan 0.000 0.433 63 D N 0.058 120.528 120.400 0.117 0.000 2.117 63 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 63 D C 1.775 178.159 176.300 0.140 0.000 0.982 63 D CA 0.910 54.971 54.000 0.102 0.000 0.828 63 D CB -0.046 40.812 40.800 0.098 0.000 0.967 63 D HN 0.157 nan 8.370 nan 0.000 0.464 64 L N 0.071 121.407 121.223 0.188 0.000 1.989 64 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 64 L C 2.010 179.020 176.870 0.233 0.000 1.071 64 L CA 1.611 56.604 54.840 0.256 0.000 0.749 64 L CB -0.599 41.601 42.059 0.236 0.000 0.890 64 L HN -0.027 nan 8.230 nan 0.000 0.431 65 V N -1.153 118.874 119.914 0.189 0.000 2.548 65 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 65 V C 2.710 178.879 176.094 0.126 0.000 1.055 65 V CA 1.601 64.004 62.300 0.171 0.000 1.065 65 V CB -0.459 31.465 31.823 0.169 0.000 0.681 65 V HN 0.624 nan 8.190 nan 0.000 0.462 66 S N -0.424 115.326 115.700 0.084 0.000 2.387 66 S HA -0.110 4.360 4.470 -0.001 0.000 0.226 66 S C 2.146 176.718 174.600 -0.047 0.000 1.026 66 S CA 1.227 59.444 58.200 0.029 0.000 0.972 66 S CB -0.093 63.122 63.200 0.024 0.000 0.814 66 S HN 0.556 nan 8.310 nan 0.000 0.477 67 R N -1.182 119.241 120.500 -0.128 0.000 2.156 67 R HA 0.121 4.460 4.340 -0.001 0.000 0.207 67 R C -0.049 175.866 176.300 -0.642 0.000 1.040 67 R CA 0.646 56.478 56.100 -0.448 0.000 1.013 67 R CB 0.125 30.015 30.300 -0.684 0.000 0.931 67 R HN 0.437 nan 8.270 nan 0.000 0.465 68 Y N 0.280 120.617 120.300 0.061 0.000 2.473 68 Y HA 0.277 4.826 4.550 -0.000 0.000 0.345 68 Y C -1.845 174.124 175.900 0.116 0.000 0.932 68 Y CA -2.336 55.809 58.100 0.074 0.000 1.124 68 Y CB 0.916 39.392 38.460 0.025 0.000 1.162 68 Y HN -0.018 nan 8.280 nan 0.000 0.629 69 P HA -0.128 nan 4.420 nan 0.000 0.222 69 P C 1.231 178.705 177.300 0.290 0.000 1.147 69 P CA 1.574 64.816 63.100 0.237 0.000 0.790 69 P CB 0.179 31.967 31.700 0.147 0.000 0.780 70 T N -5.632 109.057 114.554 0.224 0.000 3.092 70 T HA 0.078 4.428 4.350 -0.001 0.000 0.258 70 T C 0.537 175.326 174.700 0.148 0.000 1.031 70 T CA -0.403 61.808 62.100 0.185 0.000 0.925 70 T CB -1.046 67.888 68.868 0.110 0.000 1.036 70 T HN 0.082 nan 8.240 nan 0.000 0.544 71 H N 1.231 120.352 119.070 0.085 0.000 2.679 71 H HA 0.252 4.807 4.556 -0.001 0.000 0.369 71 H C 1.419 176.707 175.328 -0.067 0.000 1.178 71 H CA 0.478 56.526 56.048 -0.000 0.000 1.419 71 H CB 0.995 30.747 29.762 -0.017 0.000 1.458 71 H HN 0.147 nan 8.280 nan 0.000 0.605 72 D N 1.401 121.494 120.400 -0.511 0.000 2.158 72 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 72 D C 1.082 177.277 176.300 -0.175 0.000 0.995 72 D CA 1.566 55.380 54.000 -0.309 0.000 0.846 72 D CB 0.237 40.800 40.800 -0.394 0.000 0.941 72 D HN 0.370 nan 8.370 nan 0.000 0.456 73 K N -0.060 120.365 120.400 0.041 0.000 2.486 73 K HA 0.169 4.488 4.320 -0.001 0.000 0.194 73 K C 1.833 178.294 176.600 -0.233 0.000 1.033 73 K CA 0.629 56.760 56.287 -0.260 0.000 1.004 73 K CB 0.022 32.313 32.500 -0.349 0.000 0.798 73 K HN 0.251 nan 8.250 nan 0.000 0.495 74 A N 1.666 124.409 122.820 -0.128 0.000 1.877 74 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 74 A C 2.420 179.706 177.584 -0.497 0.000 1.186 74 A CA 1.894 53.831 52.037 -0.167 0.000 0.620 74 A CB -0.521 18.471 19.000 -0.014 0.000 0.822 74 A HN 0.265 nan 8.150 nan 0.000 0.443 75 A N -0.410 121.921 122.820 -0.815 0.000 1.865 75 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 75 A C 2.469 179.790 177.584 -0.439 0.000 1.191 75 A CA 2.103 53.571 52.037 -0.948 0.000 0.623 75 A CB -1.542 17.056 19.000 -0.670 0.000 0.826 75 A HN 0.806 nan 8.150 nan 0.000 0.444 76 G N -0.827 107.770 108.800 -0.337 0.000 2.442 76 G HA2 0.010 3.970 3.960 -0.001 0.000 0.219 76 G HA3 0.010 3.970 3.960 -0.001 0.000 0.219 76 G C 1.508 176.334 174.900 -0.123 0.000 1.141 76 G CA 1.326 46.293 45.100 -0.222 0.000 0.763 76 G HN 0.760 nan 8.290 nan 0.000 0.554 77 G N 0.724 109.489 108.800 -0.058 0.000 2.418 77 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.217 77 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.217 77 G C 1.716 176.518 174.900 -0.163 0.000 1.158 77 G CA 1.017 46.144 45.100 0.044 0.000 0.771 77 G HN 0.383 nan 8.290 nan 0.000 0.545 78 L N 0.231 121.379 121.223 -0.125 0.000 2.056 78 L HA 0.100 4.440 4.340 -0.001 0.000 0.207 78 L C 2.560 179.350 176.870 -0.132 0.000 1.078 78 L CA 1.486 56.283 54.840 -0.070 0.000 0.749 78 L CB -0.607 41.462 42.059 0.016 0.000 0.901 78 L HN 0.230 nan 8.230 nan 0.000 0.433 79 L N -0.458 120.657 121.223 -0.181 0.000 2.012 79 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 79 L C 2.365 179.057 176.870 -0.295 0.000 1.073 79 L CA 1.924 56.650 54.840 -0.190 0.000 0.748 79 L CB -0.859 41.093 42.059 -0.178 0.000 0.891 79 L HN 0.145 nan 8.230 nan 0.000 0.431 80 K N -0.573 119.510 120.400 -0.528 0.000 2.217 80 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 80 K C 2.062 178.250 176.600 -0.687 0.000 1.051 80 K CA 1.139 56.916 56.287 -0.850 0.000 0.952 80 K CB -0.475 31.073 32.500 -1.588 0.000 0.736 80 K HN 0.326 nan 8.250 nan 0.000 0.453 81 L N 0.849 121.787 121.223 -0.475 0.000 1.989 81 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 81 L C 2.122 179.005 176.870 0.022 0.000 1.071 81 L CA 2.357 57.184 54.840 -0.021 0.000 0.749 81 L CB -1.243 40.861 42.059 0.075 0.000 0.890 81 L HN 0.185 nan 8.230 nan 0.000 0.431 82 G N -0.418 108.362 108.800 -0.032 0.000 2.440 82 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 82 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 82 G C 1.614 176.535 174.900 0.035 0.000 1.154 82 G CA 1.228 46.331 45.100 0.004 0.000 0.767 82 G HN 0.465 nan 8.290 nan 0.000 0.552 83 L N 0.682 121.901 121.223 -0.007 0.000 2.093 83 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 83 L C 3.169 180.201 176.870 0.269 0.000 1.085 83 L CA 1.076 55.971 54.840 0.092 0.000 0.755 83 L CB -0.373 41.669 42.059 -0.030 0.000 0.904 83 L HN 0.171 nan 8.230 nan 0.000 0.435 84 S N -0.422 115.464 115.700 0.310 0.000 2.368 84 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 84 S C 1.946 176.630 174.600 0.140 0.000 1.030 84 S CA 1.221 59.674 58.200 0.421 0.000 0.999 84 S CB -0.198 63.333 63.200 0.551 0.000 0.844 84 S HN 0.469 nan 8.310 nan 0.000 0.459 85 Q N -0.461 119.413 119.800 0.124 0.000 2.084 85 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 85 Q C 1.915 177.917 176.000 0.003 0.000 0.978 85 Q CA 1.549 57.391 55.803 0.065 0.000 0.844 85 Q CB -0.339 28.446 28.738 0.078 0.000 0.898 85 Q HN 0.652 nan 8.270 nan 0.000 0.426 86 Y N 0.952 121.194 120.300 -0.097 0.000 2.224 86 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 86 Y C 2.205 177.929 175.900 -0.294 0.000 1.146 86 Y CA 1.638 59.653 58.100 -0.142 0.000 1.182 86 Y CB -0.595 37.805 38.460 -0.100 0.000 0.983 86 Y HN 0.076 nan 8.280 nan 0.000 0.524 87 G N -0.331 108.135 108.800 -0.557 0.000 2.422 87 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 87 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 87 G C 1.436 175.854 174.900 -0.803 0.000 1.146 87 G CA 0.871 45.145 45.100 -1.378 0.000 0.769 87 G HN 0.519 nan 8.290 nan 0.000 0.547 88 E N -0.094 119.883 120.200 -0.371 0.000 2.472 88 E HA 0.139 4.488 4.350 -0.001 0.000 0.200 88 E C 1.923 178.435 176.600 -0.145 0.000 1.046 88 E CA 0.227 56.564 56.400 -0.105 0.000 0.871 88 E CB -0.128 29.565 29.700 -0.012 0.000 0.806 88 E HN 0.453 nan 8.360 nan 0.000 0.533 89 G N 1.946 110.584 108.800 -0.270 0.000 2.159 89 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.256 89 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.256 89 G C 0.179 174.985 174.900 -0.155 0.000 0.977 89 G CA 0.123 45.071 45.100 -0.254 0.000 0.652 89 G HN 0.184 nan 8.290 nan 0.000 0.531 90 K N 0.778 121.115 120.400 -0.105 0.000 2.222 90 K HA 0.269 4.589 4.320 -0.001 0.000 0.243 90 K C 1.066 177.671 176.600 0.008 0.000 1.160 90 K CA -0.396 55.871 56.287 -0.033 0.000 1.090 90 K CB 0.124 32.620 32.500 -0.007 0.000 1.694 90 K HN 0.172 nan 8.250 nan 0.000 0.361 91 N N 0.740 119.450 118.700 0.016 0.000 2.104 91 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 91 N C 1.352 176.907 175.510 0.074 0.000 1.024 91 N CA 1.564 54.672 53.050 0.096 0.000 0.853 91 N CB 0.025 38.567 38.487 0.092 0.000 1.008 91 N HN 0.293 nan 8.380 nan 0.000 0.424 92 T N 0.232 114.811 114.554 0.041 0.000 2.708 92 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 92 T C 1.677 176.397 174.700 0.033 0.000 1.037 92 T CA 1.109 63.228 62.100 0.032 0.000 1.146 92 T CB -0.258 68.622 68.868 0.021 0.000 0.865 92 T HN 0.346 nan 8.240 nan 0.000 0.435 93 E N 0.741 120.962 120.200 0.034 0.000 2.058 93 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 93 E C 2.426 179.053 176.600 0.045 0.000 0.997 93 E CA 1.074 57.496 56.400 0.037 0.000 0.801 93 E CB -0.195 29.527 29.700 0.036 0.000 0.746 93 E HN 0.467 nan 8.360 nan 0.000 0.450 94 A N 0.781 123.638 122.820 0.060 0.000 1.902 94 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 94 A C 2.054 179.661 177.584 0.038 0.000 1.181 94 A CA 1.629 53.708 52.037 0.069 0.000 0.623 94 A CB -0.531 18.551 19.000 0.137 0.000 0.818 94 A HN 0.319 nan 8.150 nan 0.000 0.443 95 Q N -1.027 118.795 119.800 0.037 0.000 2.084 95 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 95 Q C 2.344 178.350 176.000 0.011 0.000 0.978 95 Q CA 1.667 57.478 55.803 0.013 0.000 0.844 95 Q CB -0.199 28.548 28.738 0.015 0.000 0.898 95 Q HN 0.861 nan 8.270 nan 0.000 0.426 96 Q N 0.077 119.889 119.800 0.019 0.000 2.084 96 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 96 Q C 1.744 177.756 176.000 0.020 0.000 0.978 96 Q CA 1.806 57.619 55.803 0.018 0.000 0.844 96 Q CB 0.094 28.844 28.738 0.021 0.000 0.898 96 Q HN 0.300 nan 8.270 nan 0.000 0.426 97 T N 1.348 115.917 114.554 0.025 0.000 2.777 97 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 97 T C 1.812 176.523 174.700 0.018 0.000 1.040 97 T CA 1.129 63.247 62.100 0.029 0.000 1.141 97 T CB -0.160 68.729 68.868 0.034 0.000 0.868 97 T HN 0.239 nan 8.240 nan 0.000 0.444 98 L N 0.861 122.086 121.223 0.002 0.000 2.046 98 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 98 L C 2.879 179.748 176.870 -0.001 0.000 1.077 98 L CA 1.171 56.003 54.840 -0.013 0.000 0.747 98 L CB -0.525 41.513 42.059 -0.035 0.000 0.896 98 L HN 0.217 nan 8.230 nan 0.000 0.432 99 Q N 0.442 120.243 119.800 0.002 0.000 2.084 99 Q HA -0.279 4.061 4.340 -0.001 0.000 0.202 99 Q C 2.131 178.140 176.000 0.015 0.000 0.978 99 Q CA 1.777 57.583 55.803 0.004 0.000 0.844 99 Q CB -0.286 28.453 28.738 0.002 0.000 0.898 99 Q HN 0.432 nan 8.270 nan 0.000 0.426 100 Q N -0.835 118.980 119.800 0.024 0.000 2.181 100 Q HA -0.136 4.204 4.340 -0.001 0.000 0.205 100 Q C 1.786 177.829 176.000 0.072 0.000 0.980 100 Q CA 1.625 57.449 55.803 0.036 0.000 0.862 100 Q CB 0.094 28.859 28.738 0.045 0.000 0.905 100 Q HN 0.374 nan 8.270 nan 0.000 0.429 101 V N 0.844 120.810 119.914 0.087 0.000 2.295 101 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 101 V C 2.389 178.558 176.094 0.124 0.000 1.049 101 V CA 1.824 64.212 62.300 0.147 0.000 1.024 101 V CB -1.174 30.685 31.823 0.060 0.000 0.648 101 V HN 0.507 nan 8.190 nan 0.000 0.447 102 A N -0.111 122.741 122.820 0.055 0.000 1.933 102 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 102 A C 2.386 179.980 177.584 0.017 0.000 1.175 102 A CA 2.504 54.560 52.037 0.032 0.000 0.628 102 A CB -0.858 18.148 19.000 0.011 0.000 0.814 102 A HN 0.524 nan 8.150 nan 0.000 0.444 103 T N -0.327 114.228 114.554 0.003 0.000 2.851 103 T HA -0.072 4.278 4.350 -0.001 0.000 0.262 103 T C 1.989 176.643 174.700 -0.077 0.000 1.043 103 T CA 1.495 63.579 62.100 -0.028 0.000 1.140 103 T CB -0.121 68.733 68.868 -0.025 0.000 0.872 103 T HN 0.607 nan 8.240 nan 0.000 0.446 104 Q N -0.513 119.218 119.800 -0.115 0.000 2.339 104 Q HA 0.095 4.435 4.340 -0.001 0.000 0.205 104 Q C -0.066 175.575 176.000 -0.597 0.000 0.925 104 Q CA 0.684 56.274 55.803 -0.356 0.000 0.898 104 Q CB 0.371 28.849 28.738 -0.433 0.000 1.013 104 Q HN 0.572 nan 8.270 nan 0.000 0.504 105 Y N 0.606 120.897 120.300 -0.015 0.000 2.480 105 Y HA 0.284 4.833 4.550 -0.000 0.000 0.356 105 Y C -2.275 173.611 175.900 -0.022 0.000 0.922 105 Y CA -2.765 55.324 58.100 -0.019 0.000 1.146 105 Y CB 0.508 38.954 38.460 -0.023 0.000 1.185 105 Y HN 0.015 nan 8.280 nan 0.000 0.624 106 P HA 0.116 nan 4.420 nan 0.000 0.268 106 P C 1.095 178.415 177.300 0.034 0.000 1.205 106 P CA 1.329 64.447 63.100 0.030 0.000 0.771 106 P CB 1.429 33.128 31.700 -0.001 0.000 0.858 107 G N 1.800 110.615 108.800 0.025 0.000 2.199 107 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 107 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 107 G C 0.359 175.269 174.900 0.016 0.000 0.982 107 G CA 0.387 45.497 45.100 0.016 0.000 0.632 107 G HN 0.889 nan 8.290 nan 0.000 0.529 108 S N 0.014 115.732 115.700 0.031 0.000 2.593 108 S HA 0.465 4.935 4.470 -0.001 0.000 0.269 108 S C 0.914 175.508 174.600 -0.010 0.000 1.334 108 S CA 0.670 58.877 58.200 0.011 0.000 1.015 108 S CB 1.787 64.999 63.200 0.021 0.000 0.912 108 S HN 0.279 nan 8.310 nan 0.000 0.541 109 D N 1.955 122.338 120.400 -0.028 0.000 2.149 109 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 109 D C 2.032 178.306 176.300 -0.043 0.000 0.990 109 D CA 1.787 55.768 54.000 -0.032 0.000 0.839 109 D CB -0.482 40.296 40.800 -0.036 0.000 0.948 109 D HN 0.719 nan 8.370 nan 0.000 0.460 110 A N 0.346 123.127 122.820 -0.065 0.000 1.933 110 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 110 A C 2.363 179.917 177.584 -0.051 0.000 1.175 110 A CA 2.156 54.143 52.037 -0.083 0.000 0.628 110 A CB -1.015 17.899 19.000 -0.143 0.000 0.814 110 A HN 0.321 nan 8.150 nan 0.000 0.444 111 A N -0.335 122.474 122.820 -0.018 0.000 1.930 111 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 111 A C 2.243 179.820 177.584 -0.011 0.000 1.175 111 A CA 1.644 53.683 52.037 0.004 0.000 0.627 111 A CB -0.501 18.519 19.000 0.033 0.000 0.815 111 A HN 0.578 nan 8.150 nan 0.000 0.443 112 R N -0.187 120.304 120.500 -0.015 0.000 2.073 112 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 112 R C 1.883 178.167 176.300 -0.027 0.000 1.134 112 R CA 2.035 58.124 56.100 -0.018 0.000 0.952 112 R CB -0.451 29.840 30.300 -0.016 0.000 0.850 112 R HN 0.298 nan 8.270 nan 0.000 0.433 113 V N 1.240 121.133 119.914 -0.035 0.000 2.358 113 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 113 V C 2.584 178.645 176.094 -0.055 0.000 1.047 113 V CA 1.786 64.059 62.300 -0.045 0.000 1.035 113 V CB -0.822 30.970 31.823 -0.053 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 A N -0.836 121.951 122.820 -0.055 0.000 1.908 114 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 114 A C 2.220 179.774 177.584 -0.050 0.000 1.181 114 A CA 1.791 53.794 52.037 -0.057 0.000 0.627 114 A CB -0.468 18.507 19.000 -0.042 0.000 0.818 114 A HN 0.516 nan 8.150 nan 0.000 0.445 115 Q N -0.498 119.280 119.800 -0.037 0.000 2.119 115 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 115 Q C 2.006 177.982 176.000 -0.040 0.000 0.972 115 Q CA 1.299 57.083 55.803 -0.033 0.000 0.847 115 Q CB -0.321 28.404 28.738 -0.022 0.000 0.903 115 Q HN 0.715 nan 8.270 nan 0.000 0.433 116 E N 0.383 120.558 120.200 -0.042 0.000 2.058 116 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 116 E C 1.954 178.516 176.600 -0.064 0.000 0.997 116 E CA 0.817 57.191 56.400 -0.045 0.000 0.801 116 E CB -0.039 29.638 29.700 -0.039 0.000 0.746 116 E HN 0.239 nan 8.360 nan 0.000 0.450 117 R N 0.525 120.976 120.500 -0.082 0.000 2.090 117 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 117 R C 2.470 178.687 176.300 -0.138 0.000 1.110 117 R CA 0.388 56.414 56.100 -0.124 0.000 0.973 117 R CB -0.940 29.275 30.300 -0.142 0.000 0.869 117 R HN 0.169 nan 8.270 nan 0.000 0.440 118 L N 1.775 122.939 121.223 -0.099 0.000 2.046 118 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 118 L C 2.062 178.890 176.870 -0.071 0.000 1.077 118 L CA 1.836 56.626 54.840 -0.083 0.000 0.747 118 L CB -0.486 41.542 42.059 -0.052 0.000 0.896 118 L HN 0.012 nan 8.230 nan 0.000 0.432 119 Q N -0.602 119.163 119.800 -0.058 0.000 2.119 119 Q HA -0.107 4.233 4.340 -0.001 0.000 0.201 119 Q C 2.386 178.356 176.000 -0.050 0.000 0.972 119 Q CA 1.583 57.359 55.803 -0.044 0.000 0.847 119 Q CB -0.595 28.123 28.738 -0.034 0.000 0.903 119 Q HN 0.556 nan 8.270 nan 0.000 0.433 120 S N 0.909 116.566 115.700 -0.071 0.000 2.356 120 S HA -0.088 4.382 4.470 -0.001 0.000 0.223 120 S C 2.067 176.616 174.600 -0.084 0.000 1.032 120 S CA 0.948 59.102 58.200 -0.077 0.000 1.005 120 S CB -0.227 62.911 63.200 -0.102 0.000 0.867 120 S HN 0.307 nan 8.310 nan 0.000 0.449 121 I N 1.030 121.521 120.570 -0.132 0.000 2.179 121 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 121 I C 2.684 178.785 176.117 -0.026 0.000 1.088 121 I CA 1.217 62.452 61.300 -0.108 0.000 1.357 121 I CB -0.335 37.562 38.000 -0.173 0.000 1.051 121 I HN 0.168 nan 8.210 nan 0.000 0.409 122 R N 0.576 121.058 120.500 -0.030 0.000 2.105 122 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 122 R C 2.027 178.325 176.300 -0.004 0.000 1.135 122 R CA 1.271 57.364 56.100 -0.011 0.000 0.967 122 R CB -0.269 30.022 30.300 -0.015 0.000 0.861 122 R HN 0.364 nan 8.270 nan 0.000 0.442 123 L N -0.016 121.200 121.223 -0.010 0.000 2.591 123 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 123 L C 1.191 178.062 176.870 0.003 0.000 1.133 123 L CA -0.430 54.407 54.840 -0.005 0.000 0.880 123 L CB 0.273 42.326 42.059 -0.009 0.000 1.033 123 L HN 0.153 nan 8.230 nan 0.000 0.450 124 G N 0.000 108.805 108.800 0.009 0.000 5.446 124 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 124 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 124 G CA 0.000 45.114 45.100 0.024 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925