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 2hy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.358 32.600 -0.403 0.000 1.302 2 K N 0.852 121.106 120.400 -0.243 0.000 2.206 2 K HA 0.738 5.058 4.320 -0.000 0.000 0.264 2 K C -1.716 174.720 176.600 -0.274 0.000 0.967 2 K CA -0.290 55.927 56.287 -0.116 0.000 0.844 2 K CB 1.461 33.933 32.500 -0.047 0.000 1.099 2 K HN 0.282 nan 8.250 nan 0.000 0.441 3 F N 0.971 120.983 119.950 0.102 0.000 2.492 3 F HA 0.523 5.050 4.527 -0.000 0.000 0.327 3 F C 0.088 175.976 175.800 0.147 0.000 1.079 3 F CA -0.821 57.247 58.000 0.114 0.000 0.967 3 F CB 1.937 41.043 39.000 0.176 0.000 1.169 3 F HN 0.478 nan 8.300 nan 0.000 0.472 4 A N 4.293 127.307 122.820 0.323 0.000 2.319 4 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 4 A C -1.276 176.430 177.584 0.204 0.000 1.152 4 A CA -0.563 51.613 52.037 0.232 0.000 0.783 4 A CB 0.504 19.579 19.000 0.125 0.000 1.184 4 A HN 0.749 nan 8.150 nan 0.000 0.474 5 L N 2.011 123.337 121.223 0.171 0.000 2.322 5 L HA 0.564 4.903 4.340 -0.000 0.000 0.281 5 L C 0.098 177.007 176.870 0.065 0.000 1.014 5 L CA -0.418 54.507 54.840 0.141 0.000 0.815 5 L CB 1.845 43.985 42.059 0.135 0.000 1.247 5 L HN 0.831 nan 8.230 nan 0.000 0.421 6 Q N 3.581 123.444 119.800 0.105 0.000 2.330 6 Q HA 0.612 4.952 4.340 -0.000 0.000 0.269 6 Q C -1.462 174.617 176.000 0.131 0.000 1.022 6 Q CA -0.571 55.288 55.803 0.092 0.000 0.796 6 Q CB 2.287 31.078 28.738 0.088 0.000 1.271 6 Q HN 0.597 nan 8.270 nan 0.000 0.450 7 I N 3.761 124.349 120.570 0.028 0.000 2.418 7 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 7 I C -0.034 176.215 176.117 0.220 0.000 1.008 7 I CA -0.660 60.707 61.300 0.112 0.000 1.104 7 I CB 1.622 39.598 38.000 -0.039 0.000 1.264 7 I HN 0.621 nan 8.210 nan 0.000 0.438 8 N N 4.044 122.895 118.700 0.252 0.000 2.236 8 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 8 N C -0.099 175.524 175.510 0.188 0.000 1.114 8 N CA 0.198 53.426 53.050 0.297 0.000 0.859 8 N CB 0.596 39.286 38.487 0.338 0.000 0.982 8 N HN 0.539 nan 8.380 nan 0.000 0.493 9 E N -0.132 120.163 120.200 0.158 0.000 2.299 9 E HA 0.496 4.846 4.350 -0.000 0.000 0.265 9 E C 0.301 177.005 176.600 0.173 0.000 0.911 9 E CA -0.861 55.605 56.400 0.110 0.000 0.789 9 E CB 1.539 31.250 29.700 0.019 0.000 1.246 9 E HN 0.021 nan 8.360 nan 0.000 0.427 10 G N 1.667 110.569 108.800 0.169 0.000 2.606 10 G HA2 0.314 4.274 3.960 -0.000 0.000 0.252 10 G HA3 0.314 4.274 3.960 -0.000 0.000 0.252 10 G C -2.207 172.777 174.900 0.141 0.000 1.206 10 G CA -0.800 44.384 45.100 0.140 0.000 0.861 10 G HN 0.246 nan 8.290 nan 0.000 0.561 11 P HA 0.042 nan 4.420 nan 0.000 0.271 11 P C -0.364 176.959 177.300 0.039 0.000 1.216 11 P CA 0.326 63.399 63.100 -0.045 0.000 0.776 11 P CB 0.615 32.259 31.700 -0.094 0.000 0.881 12 Y N -0.924 119.410 120.300 0.055 0.000 2.802 12 Y HA -0.385 4.165 4.550 -0.000 0.000 0.485 12 Y C 2.404 178.300 175.900 -0.006 0.000 1.190 12 Y CA 1.975 60.083 58.100 0.014 0.000 2.757 12 Y CB -2.311 36.139 38.460 -0.016 0.000 0.919 12 Y HN 0.329 nan 8.280 nan 0.000 0.540 13 Q N 0.741 120.622 119.800 0.135 0.000 2.112 13 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 13 Q C -0.098 175.750 176.000 -0.253 0.000 0.987 13 Q CA 2.325 58.103 55.803 -0.042 0.000 0.858 13 Q CB -0.036 28.707 28.738 0.009 0.000 0.905 13 Q HN 0.683 nan 8.270 nan 0.000 0.420 14 H N -1.674 117.440 119.070 0.075 0.000 2.690 14 H HA 0.244 4.800 4.556 -0.000 0.000 0.368 14 H C -0.465 174.903 175.328 0.067 0.000 1.150 14 H CA -0.572 55.518 56.048 0.070 0.000 1.174 14 H CB 1.408 31.214 29.762 0.074 0.000 1.684 14 H HN 0.064 nan 8.280 nan 0.000 0.538 15 Q N 1.845 121.757 119.800 0.188 0.000 2.436 15 Q HA -0.071 4.269 4.340 -0.000 0.000 0.209 15 Q C 1.690 177.782 176.000 0.153 0.000 0.965 15 Q CA 0.827 56.708 55.803 0.130 0.000 0.910 15 Q CB 0.079 28.885 28.738 0.113 0.000 0.980 15 Q HN 0.843 nan 8.270 nan 0.000 0.491 16 A N 0.446 123.390 122.820 0.206 0.000 1.881 16 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 16 A C 2.174 179.871 177.584 0.189 0.000 1.215 16 A CA 2.202 54.381 52.037 0.236 0.000 0.648 16 A CB -1.303 17.836 19.000 0.231 0.000 0.832 16 A HN 0.476 nan 8.150 nan 0.000 0.455 17 S N -0.866 114.959 115.700 0.209 0.000 2.383 17 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 17 S C 1.742 176.468 174.600 0.211 0.000 1.030 17 S CA 1.690 60.075 58.200 0.309 0.000 1.002 17 S CB -0.609 62.794 63.200 0.338 0.000 0.829 17 S HN 0.603 nan 8.310 nan 0.000 0.467 18 D N 0.440 120.882 120.400 0.069 0.000 2.117 18 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 18 D C 2.175 178.479 176.300 0.006 0.000 0.982 18 D CA 1.140 55.138 54.000 -0.004 0.000 0.828 18 D CB -0.300 40.489 40.800 -0.018 0.000 0.967 18 D HN 0.389 nan 8.370 nan 0.000 0.464 19 S N 0.859 116.567 115.700 0.013 0.000 2.368 19 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 19 S C 2.163 176.568 174.600 -0.325 0.000 1.030 19 S CA 1.053 59.252 58.200 -0.003 0.000 0.999 19 S CB -0.108 63.210 63.200 0.196 0.000 0.844 19 S HN 0.327 nan 8.310 nan 0.000 0.459 20 A N 0.528 122.939 122.820 -0.681 0.000 1.902 20 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 20 A C 1.950 179.376 177.584 -0.264 0.000 1.181 20 A CA 1.547 52.949 52.037 -1.060 0.000 0.623 20 A CB -0.920 17.714 19.000 -0.610 0.000 0.818 20 A HN 0.593 nan 8.150 nan 0.000 0.443 21 Y N 0.519 120.612 120.300 -0.345 0.000 2.145 21 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 21 Y C 2.519 178.174 175.900 -0.407 0.000 1.145 21 Y CA 2.281 59.918 58.100 -0.772 0.000 1.148 21 Y CB -0.227 37.612 38.460 -1.035 0.000 0.981 21 Y HN 0.309 nan 8.280 nan 0.000 0.507 22 Q N -0.537 119.083 119.800 -0.300 0.000 2.124 22 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 22 Q C 2.273 178.127 176.000 -0.243 0.000 0.977 22 Q CA 1.769 57.412 55.803 -0.266 0.000 0.850 22 Q CB -0.936 27.773 28.738 -0.048 0.000 0.901 22 Q HN 0.632 nan 8.270 nan 0.000 0.429 23 F N 1.267 121.047 119.950 -0.283 0.000 2.113 23 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 23 F C 2.223 177.849 175.800 -0.291 0.000 1.103 23 F CA 1.351 59.227 58.000 -0.208 0.000 1.248 23 F CB -0.247 38.708 39.000 -0.076 0.000 0.999 23 F HN 0.050 nan 8.300 nan 0.000 0.475 24 A N 0.222 122.967 122.820 -0.125 0.000 1.883 24 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 24 A C 2.273 179.604 177.584 -0.422 0.000 1.186 24 A CA 2.051 53.968 52.037 -0.199 0.000 0.624 24 A CB -0.941 18.038 19.000 -0.036 0.000 0.822 24 A HN 0.466 nan 8.150 nan 0.000 0.444 25 K N -0.497 119.561 120.400 -0.570 0.000 2.063 25 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 25 K C 2.146 178.501 176.600 -0.409 0.000 1.048 25 K CA 1.292 57.249 56.287 -0.550 0.000 0.928 25 K CB -0.325 31.783 32.500 -0.652 0.000 0.713 25 K HN 0.390 nan 8.250 nan 0.000 0.442 26 A N 0.740 123.324 122.820 -0.393 0.000 1.930 26 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 26 A C 2.269 179.654 177.584 -0.331 0.000 1.175 26 A CA 1.769 53.613 52.037 -0.323 0.000 0.627 26 A CB -0.702 18.105 19.000 -0.323 0.000 0.815 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 A N -0.286 122.254 122.820 -0.466 0.000 1.898 27 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 27 A C 2.137 179.630 177.584 -0.152 0.000 1.181 27 A CA 1.374 53.219 52.037 -0.320 0.000 0.620 27 A CB -0.559 18.093 19.000 -0.578 0.000 0.819 27 A HN 0.453 nan 8.150 nan 0.000 0.442 28 L N -0.516 120.524 121.223 -0.305 0.000 2.093 28 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 28 L C 2.413 179.153 176.870 -0.216 0.000 1.085 28 L CA 1.412 56.014 54.840 -0.396 0.000 0.755 28 L CB -0.511 40.901 42.059 -1.079 0.000 0.904 28 L HN 0.464 nan 8.230 nan 0.000 0.435 29 E N 0.009 120.102 120.200 -0.177 0.000 2.347 29 E HA -0.173 4.176 4.350 -0.000 0.000 0.196 29 E C 1.724 178.292 176.600 -0.055 0.000 1.008 29 E CA 0.620 56.997 56.400 -0.039 0.000 0.852 29 E CB 0.073 29.744 29.700 -0.048 0.000 0.783 29 E HN 0.417 nan 8.360 nan 0.000 0.505 30 K N -0.529 119.807 120.400 -0.106 0.000 2.426 30 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 30 K C 0.997 177.454 176.600 -0.240 0.000 1.028 30 K CA 0.469 56.660 56.287 -0.160 0.000 1.047 30 K CB 0.666 33.065 32.500 -0.168 0.000 0.821 30 K HN 0.227 nan 8.250 nan 0.000 0.513 31 G N 1.283 110.000 108.800 -0.138 0.000 2.175 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 31 G C -0.148 174.712 174.900 -0.065 0.000 0.982 31 G CA -0.252 44.793 45.100 -0.092 0.000 0.641 31 G HN 0.313 nan 8.290 nan 0.000 0.527 32 H N 0.812 119.925 119.070 0.071 0.000 2.615 32 H HA 0.440 4.996 4.556 -0.000 0.000 0.363 32 H C 0.474 175.891 175.328 0.147 0.000 1.148 32 H CA 0.387 56.521 56.048 0.142 0.000 1.401 32 H CB 1.095 31.042 29.762 0.308 0.000 1.461 32 H HN 0.536 nan 8.280 nan 0.000 0.588 33 E N 2.133 122.522 120.200 0.316 0.000 2.216 33 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 33 E C -0.626 176.162 176.600 0.314 0.000 0.997 33 E CA -0.585 55.963 56.400 0.247 0.000 0.817 33 E CB 0.663 30.483 29.700 0.200 0.000 1.096 33 E HN 0.440 nan 8.360 nan 0.000 0.393 34 I N 6.269 126.990 120.570 0.252 0.000 2.337 34 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 34 I C 0.457 176.716 176.117 0.236 0.000 1.041 34 I CA -0.437 61.027 61.300 0.273 0.000 1.199 34 I CB 0.595 38.700 38.000 0.174 0.000 1.370 34 I HN 0.753 nan 8.210 nan 0.000 0.470 35 F N 6.721 126.748 119.950 0.127 0.000 2.171 35 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 35 F C 1.126 176.972 175.800 0.077 0.000 1.090 35 F CA 1.146 59.197 58.000 0.084 0.000 1.293 35 F CB 0.177 39.214 39.000 0.061 0.000 1.013 35 F HN 0.408 nan 8.300 nan 0.000 0.486 36 R N -0.527 120.060 120.500 0.145 0.000 2.725 36 R HA 0.408 4.748 4.340 -0.000 0.000 0.254 36 R C -2.353 173.994 176.300 0.079 0.000 1.076 36 R CA -0.629 55.497 56.100 0.044 0.000 0.940 36 R CB 1.260 31.608 30.300 0.079 0.000 1.260 36 R HN -0.227 nan 8.270 nan 0.000 0.466 37 V N 4.457 124.360 119.914 -0.017 0.000 2.357 37 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 37 V C -0.830 175.128 176.094 -0.226 0.000 1.018 37 V CA -0.498 61.693 62.300 -0.182 0.000 0.841 37 V CB 1.136 32.753 31.823 -0.343 0.000 0.991 37 V HN 0.572 nan 8.190 nan 0.000 0.437 38 F N 5.783 125.518 119.950 -0.358 0.000 2.444 38 F HA 0.707 5.234 4.527 -0.000 0.000 0.342 38 F C -0.671 174.910 175.800 -0.365 0.000 1.121 38 F CA -0.987 56.870 58.000 -0.238 0.000 0.997 38 F CB 1.131 40.066 39.000 -0.108 0.000 1.130 38 F HN 0.360 nan 8.300 nan 0.000 0.454 39 F N 6.868 126.598 119.950 -0.367 0.000 2.404 39 F HA 0.385 4.912 4.527 -0.000 0.000 0.354 39 F C -0.699 175.069 175.800 -0.052 0.000 1.122 39 F CA -0.611 57.306 58.000 -0.139 0.000 1.080 39 F CB 0.765 39.661 39.000 -0.173 0.000 1.131 39 F HN 0.386 nan 8.300 nan 0.000 0.471 40 Y N 3.193 123.580 120.300 0.145 0.000 2.633 40 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 40 Y C 0.552 176.489 175.900 0.062 0.000 1.045 40 Y CA -1.298 56.846 58.100 0.073 0.000 1.098 40 Y CB 0.731 39.218 38.460 0.045 0.000 1.296 40 Y HN 0.690 nan 8.280 nan 0.000 0.494 41 H N -0.125 118.658 119.070 -0.478 0.000 1.452 41 H HA -0.259 4.297 4.556 -0.000 0.000 0.090 41 H C 0.427 175.689 175.328 -0.110 0.000 2.537 41 H CA 1.329 57.168 56.048 -0.347 0.000 1.901 41 H CB -1.014 28.613 29.762 -0.225 0.000 2.257 41 H HN 0.710 nan 8.280 nan 0.000 0.961 42 D N 1.181 121.645 120.400 0.108 0.000 2.384 42 D HA -0.014 4.626 4.640 -0.000 0.000 0.222 42 D C 2.032 178.389 176.300 0.096 0.000 0.976 42 D CA 1.164 55.208 54.000 0.072 0.000 0.915 42 D CB -0.814 40.028 40.800 0.070 0.000 0.896 42 D HN 0.586 nan 8.370 nan 0.000 0.523 43 G N 0.649 109.544 108.800 0.158 0.000 2.462 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 43 G C 1.798 176.795 174.900 0.162 0.000 1.121 43 G CA 1.134 46.377 45.100 0.239 0.000 0.758 43 G HN 0.388 nan 8.290 nan 0.000 0.559 44 V N -0.741 119.215 119.914 0.070 0.000 2.720 44 V HA -0.148 3.971 4.120 -0.000 0.000 0.256 44 V C 1.833 177.813 176.094 -0.191 0.000 1.082 44 V CA 2.053 64.314 62.300 -0.066 0.000 1.101 44 V CB -0.922 30.875 31.823 -0.043 0.000 0.693 44 V HN 0.427 nan 8.190 nan 0.000 0.479 45 N N 1.208 119.840 118.700 -0.113 0.000 2.571 45 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 45 N C 1.208 176.596 175.510 -0.204 0.000 1.154 45 N CA 0.637 53.611 53.050 -0.127 0.000 0.907 45 N CB -0.297 38.170 38.487 -0.034 0.000 0.977 45 N HN 0.574 nan 8.380 nan 0.000 0.449 46 N N 0.164 118.664 118.700 -0.333 0.000 2.461 46 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 46 N C 0.891 175.906 175.510 -0.825 0.000 1.134 46 N CA 0.480 53.274 53.050 -0.426 0.000 0.878 46 N CB 0.308 38.512 38.487 -0.472 0.000 0.972 46 N HN 0.282 nan 8.380 nan 0.000 0.456 47 S N -1.383 113.741 115.700 -0.961 0.000 2.554 47 S HA 0.046 4.516 4.470 -0.000 0.000 0.226 47 S C 0.719 174.878 174.600 -0.736 0.000 0.980 47 S CA -0.541 56.767 58.200 -1.487 0.000 0.939 47 S CB 0.306 62.729 63.200 -1.295 0.000 0.832 47 S HN 0.023 nan 8.310 nan 0.000 0.486 48 T N 2.496 116.817 114.554 -0.388 0.000 2.897 48 T HA 0.305 4.655 4.350 -0.000 0.000 0.294 48 T C 1.083 175.758 174.700 -0.041 0.000 1.004 48 T CA -0.665 61.334 62.100 -0.169 0.000 1.106 48 T CB 0.757 69.563 68.868 -0.104 0.000 0.949 48 T HN 0.590 nan 8.240 nan 0.000 0.520 49 R N 4.071 124.583 120.500 0.020 0.000 2.317 49 R HA 0.263 4.602 4.340 -0.000 0.000 0.208 49 R C 1.082 177.427 176.300 0.075 0.000 0.914 49 R CA 0.233 56.393 56.100 0.099 0.000 1.060 49 R CB -0.169 30.135 30.300 0.008 0.000 1.015 49 R HN 0.558 nan 8.270 nan 0.000 0.498 50 L N 2.105 123.350 121.223 0.037 0.000 2.611 50 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 50 L C 0.514 177.402 176.870 0.030 0.000 1.137 50 L CA -0.155 54.701 54.840 0.026 0.000 0.901 50 L CB -0.013 42.046 42.059 -0.000 0.000 1.098 50 L HN 0.233 nan 8.230 nan 0.000 0.456 51 T N -2.929 111.658 114.554 0.055 0.000 2.910 51 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 51 T C 0.368 175.069 174.700 0.001 0.000 1.015 51 T CA -0.276 61.825 62.100 0.001 0.000 1.094 51 T CB 1.573 70.424 68.868 -0.027 0.000 0.968 51 T HN -0.018 nan 8.240 nan 0.000 0.521 52 T N 4.088 118.599 114.554 -0.071 0.000 3.542 52 T HA 0.381 4.731 4.350 -0.000 0.000 0.276 52 T C -2.505 172.114 174.700 -0.134 0.000 1.412 52 T CA -0.746 61.325 62.100 -0.048 0.000 1.664 52 T CB 0.289 69.147 68.868 -0.016 0.000 0.863 52 T HN 0.584 nan 8.240 nan 0.000 0.661 53 P HA 0.379 nan 4.420 nan 0.000 0.272 53 P C -2.549 174.659 177.300 -0.154 0.000 1.240 53 P CA -1.307 61.617 63.100 -0.293 0.000 0.791 53 P CB -0.220 31.248 31.700 -0.387 0.000 0.978 54 P HA 0.012 nan 4.420 nan 0.000 0.264 54 P C 0.449 177.733 177.300 -0.028 0.000 1.183 54 P CA 0.311 63.366 63.100 -0.075 0.000 0.763 54 P CB 0.346 31.999 31.700 -0.079 0.000 0.807 55 Q N 1.418 121.215 119.800 -0.005 0.000 2.291 55 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 55 Q C 0.919 176.931 176.000 0.020 0.000 0.970 55 Q CA 1.247 57.063 55.803 0.021 0.000 0.876 55 Q CB -0.127 28.622 28.738 0.019 0.000 0.935 55 Q HN 0.587 nan 8.270 nan 0.000 0.455 56 D N -0.601 119.804 120.400 0.008 0.000 2.319 56 D HA 0.008 4.648 4.640 -0.000 0.000 0.230 56 D C -0.152 176.158 176.300 0.015 0.000 1.094 56 D CA 0.191 54.197 54.000 0.010 0.000 0.856 56 D CB 0.216 41.018 40.800 0.003 0.000 0.915 56 D HN -0.040 nan 8.370 nan 0.000 0.517 57 D N 0.148 120.562 120.400 0.023 0.000 2.559 57 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 57 D C -0.412 175.925 176.300 0.062 0.000 1.135 57 D CA -0.738 53.285 54.000 0.039 0.000 0.955 57 D CB 1.757 42.582 40.800 0.042 0.000 1.442 57 D HN -0.093 nan 8.370 nan 0.000 0.471 58 R N 1.396 121.936 120.500 0.068 0.000 2.679 58 R HA 0.056 4.396 4.340 -0.000 0.000 0.268 58 R C -0.612 175.774 176.300 0.142 0.000 1.044 58 R CA 0.100 56.234 56.100 0.057 0.000 1.105 58 R CB -0.087 30.192 30.300 -0.036 0.000 0.989 58 R HN 0.470 nan 8.270 nan 0.000 0.447 59 H N 4.642 123.728 119.070 0.028 0.000 2.746 59 H HA 0.235 4.791 4.556 -0.000 0.000 0.269 59 H C 1.105 176.429 175.328 -0.007 0.000 1.248 59 H CA -0.513 55.586 56.048 0.085 0.000 1.258 59 H CB 0.274 30.069 29.762 0.054 0.000 1.441 59 H HN 0.683 nan 8.280 nan 0.000 0.508 60 I N 3.485 124.102 120.570 0.077 0.000 2.151 60 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 60 I C 2.130 178.347 176.117 0.166 0.000 1.080 60 I CA 1.066 62.325 61.300 -0.068 0.000 1.339 60 I CB -0.077 37.745 38.000 -0.296 0.000 1.039 60 I HN 0.347 nan 8.210 nan 0.000 0.409 61 V N 1.032 121.132 119.914 0.309 0.000 2.261 61 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 61 V C 2.141 178.375 176.094 0.234 0.000 1.047 61 V CA 2.059 64.543 62.300 0.305 0.000 1.015 61 V CB -0.874 31.096 31.823 0.246 0.000 0.642 61 V HN 0.439 nan 8.190 nan 0.000 0.446 62 N N -0.008 118.798 118.700 0.176 0.000 2.223 62 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 62 N C 1.945 177.446 175.510 -0.015 0.000 1.016 62 N CA 1.247 54.255 53.050 -0.070 0.000 0.863 62 N CB -0.460 37.759 38.487 -0.446 0.000 0.983 62 N HN 0.451 nan 8.380 nan 0.000 0.429 63 R N -0.482 119.999 120.500 -0.032 0.000 2.075 63 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 63 R C 1.938 178.197 176.300 -0.068 0.000 1.126 63 R CA 1.187 57.181 56.100 -0.177 0.000 0.963 63 R CB -0.279 29.720 30.300 -0.503 0.000 0.858 63 R HN 0.276 nan 8.270 nan 0.000 0.435 64 W N 0.292 121.580 121.300 -0.020 0.000 2.358 64 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 64 W C 2.440 178.950 176.519 -0.014 0.000 1.208 64 W CA 1.036 58.441 57.345 0.100 0.000 1.274 64 W CB -0.117 29.453 29.460 0.183 0.000 1.138 64 W HN 0.268 nan 8.180 nan 0.000 0.515 65 A N 0.284 123.194 122.820 0.149 0.000 1.933 65 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 65 A C 1.683 179.303 177.584 0.060 0.000 1.175 65 A CA 1.881 53.898 52.037 -0.033 0.000 0.628 65 A CB -0.733 18.158 19.000 -0.183 0.000 0.814 65 A HN 0.396 nan 8.150 nan 0.000 0.444 66 E N -0.815 119.436 120.200 0.085 0.000 2.106 66 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 66 E C 1.908 178.592 176.600 0.139 0.000 0.984 66 E CA 1.082 57.535 56.400 0.089 0.000 0.806 66 E CB -0.223 29.516 29.700 0.065 0.000 0.750 66 E HN 0.493 nan 8.360 nan 0.000 0.458 67 L N 0.910 122.265 121.223 0.220 0.000 2.056 67 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 67 L C 2.214 179.256 176.870 0.287 0.000 1.078 67 L CA 1.757 56.777 54.840 0.301 0.000 0.749 67 L CB -0.453 41.811 42.059 0.342 0.000 0.901 67 L HN 0.038 nan 8.230 nan 0.000 0.433 68 A N -0.913 122.030 122.820 0.206 0.000 1.933 68 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 68 A C 2.224 179.861 177.584 0.089 0.000 1.175 68 A CA 1.670 53.779 52.037 0.120 0.000 0.628 68 A CB -0.608 18.382 19.000 -0.016 0.000 0.814 68 A HN 0.528 nan 8.150 nan 0.000 0.444 69 E N 0.038 120.281 120.200 0.071 0.000 2.047 69 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 69 E C 2.176 178.783 176.600 0.012 0.000 0.987 69 E CA 1.851 58.275 56.400 0.039 0.000 0.799 69 E CB -0.420 29.303 29.700 0.037 0.000 0.752 69 E HN 0.696 nan 8.360 nan 0.000 0.449 70 Q N -1.325 118.476 119.800 0.002 0.000 2.084 70 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 70 Q C 0.971 176.798 176.000 -0.288 0.000 0.978 70 Q CA 1.585 57.295 55.803 -0.156 0.000 0.844 70 Q CB -0.091 28.525 28.738 -0.202 0.000 0.898 70 Q HN 0.466 nan 8.270 nan 0.000 0.426 71 Y N 0.216 120.530 120.300 0.024 0.000 2.467 71 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 71 Y C -0.459 175.453 175.900 0.020 0.000 1.155 71 Y CA -0.141 57.973 58.100 0.023 0.000 1.249 71 Y CB 0.763 39.242 38.460 0.031 0.000 1.146 71 Y HN 0.105 nan 8.280 nan 0.000 0.524 72 E N 0.902 121.171 120.200 0.115 0.000 2.230 72 E HA -0.219 4.131 4.350 -0.000 0.000 0.206 72 E C -0.874 175.763 176.600 0.061 0.000 1.309 72 E CA 0.083 56.522 56.400 0.064 0.000 0.697 72 E CB -1.681 28.044 29.700 0.040 0.000 1.146 72 E HN 0.449 nan 8.360 nan 0.000 0.363 73 L N 0.567 121.832 121.223 0.070 0.000 2.395 73 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 73 L C 0.675 177.527 176.870 -0.030 0.000 1.133 73 L CA -0.478 54.384 54.840 0.037 0.000 0.812 73 L CB 0.515 42.620 42.059 0.076 0.000 1.125 73 L HN 0.036 nan 8.230 nan 0.000 0.452 74 D N 3.809 124.172 120.400 -0.061 0.000 2.411 74 D HA 0.239 4.879 4.640 -0.000 0.000 0.225 74 D C -0.522 175.737 176.300 -0.069 0.000 1.156 74 D CA -0.199 53.750 54.000 -0.085 0.000 0.874 74 D CB 0.556 41.267 40.800 -0.147 0.000 1.034 74 D HN 0.208 nan 8.370 nan 0.000 0.502 75 M N 3.808 123.355 119.600 -0.088 0.000 2.080 75 M HA 0.308 4.788 4.480 -0.000 0.000 0.350 75 M C -0.804 175.521 176.300 0.043 0.000 1.173 75 M CA -0.896 54.372 55.300 -0.055 0.000 1.052 75 M CB 1.361 33.772 32.600 -0.314 0.000 1.577 75 M HN 0.039 nan 8.290 nan 0.000 0.455 76 V N 4.295 124.247 119.914 0.064 0.000 2.555 76 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 76 V C -0.093 175.892 176.094 -0.182 0.000 1.038 76 V CA -0.835 61.448 62.300 -0.028 0.000 0.887 76 V CB 2.355 34.173 31.823 -0.008 0.000 0.991 76 V HN 0.617 nan 8.190 nan 0.000 0.434 77 V N 3.174 122.995 119.914 -0.156 0.000 2.417 77 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 77 V C 0.276 176.230 176.094 -0.235 0.000 1.024 77 V CA -0.636 61.545 62.300 -0.199 0.000 0.861 77 V CB 1.638 33.404 31.823 -0.095 0.000 0.985 77 V HN 1.094 nan 8.190 nan 0.000 0.436 78 C N 5.141 124.280 119.300 -0.268 0.000 2.633 78 C HA 0.153 4.613 4.460 -0.000 0.000 0.415 78 C C 2.066 177.104 174.990 0.080 0.000 1.393 78 C CA 0.712 59.758 59.018 0.046 0.000 1.700 78 C CB -0.002 27.966 27.740 0.380 0.000 2.541 78 C HN 0.890 nan 8.230 nan 0.000 0.603 79 V N 6.714 126.682 119.914 0.091 0.000 2.343 79 V HA -0.079 4.041 4.120 -0.000 0.000 0.247 79 V C 2.351 178.490 176.094 0.075 0.000 1.051 79 V CA 2.808 65.148 62.300 0.065 0.000 1.036 79 V CB -0.771 31.088 31.823 0.061 0.000 0.654 79 V HN 1.075 nan 8.190 nan 0.000 0.451 80 A N -0.018 122.870 122.820 0.113 0.000 1.877 80 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 80 A C 2.434 180.070 177.584 0.087 0.000 1.186 80 A CA 2.295 54.395 52.037 0.106 0.000 0.620 80 A CB -1.142 17.945 19.000 0.145 0.000 0.822 80 A HN 0.853 nan 8.150 nan 0.000 0.443 81 A N -0.420 122.469 122.820 0.114 0.000 1.969 81 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 81 A C 2.444 180.038 177.584 0.016 0.000 1.169 81 A CA 1.901 53.958 52.037 0.032 0.000 0.635 81 A CB -0.850 18.143 19.000 -0.012 0.000 0.810 81 A HN 1.016 nan 8.150 nan 0.000 0.445 82 A N -0.645 122.190 122.820 0.025 0.000 1.930 82 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 82 A C 2.099 179.682 177.584 -0.001 0.000 1.175 82 A CA 1.525 53.559 52.037 -0.003 0.000 0.627 82 A CB -0.499 18.494 19.000 -0.012 0.000 0.815 82 A HN 0.630 nan 8.150 nan 0.000 0.443 83 Q N -1.044 118.764 119.800 0.013 0.000 2.119 83 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 83 Q C 2.332 178.337 176.000 0.008 0.000 0.972 83 Q CA 1.405 57.215 55.803 0.012 0.000 0.847 83 Q CB -0.137 28.614 28.738 0.021 0.000 0.903 83 Q HN 0.638 nan 8.270 nan 0.000 0.433 84 R N 0.507 121.014 120.500 0.011 0.000 2.115 84 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 84 R C 1.674 177.974 176.300 0.000 0.000 1.100 84 R CA 1.075 57.179 56.100 0.007 0.000 0.980 84 R CB 0.238 30.543 30.300 0.008 0.000 0.875 84 R HN 0.096 nan 8.270 nan 0.000 0.445 85 R N -1.772 118.726 120.500 -0.005 0.000 2.308 85 R HA 0.179 4.519 4.340 -0.000 0.000 0.202 85 R C 0.537 176.828 176.300 -0.015 0.000 0.898 85 R CA 0.578 56.673 56.100 -0.009 0.000 1.046 85 R CB 1.157 31.450 30.300 -0.012 0.000 1.026 85 R HN 0.354 nan 8.270 nan 0.000 0.512 86 G N 1.395 110.186 108.800 -0.016 0.000 2.141 86 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.195 86 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.195 86 G C -0.241 174.640 174.900 -0.032 0.000 1.012 86 G CA -0.659 44.429 45.100 -0.020 0.000 0.696 86 G HN 0.061 nan 8.290 nan 0.000 0.508 87 I N 1.167 121.714 120.570 -0.039 0.000 2.312 87 I HA 0.542 4.711 4.170 -0.000 0.000 0.290 87 I C 0.300 176.393 176.117 -0.040 0.000 1.008 87 I CA -0.878 60.387 61.300 -0.059 0.000 1.226 87 I CB 1.285 39.233 38.000 -0.087 0.000 1.371 87 I HN -0.077 nan 8.210 nan 0.000 0.468 88 V N 6.136 126.028 119.914 -0.037 0.000 2.638 88 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 88 V C -0.346 175.737 176.094 -0.018 0.000 1.052 88 V CA -0.783 61.504 62.300 -0.022 0.000 0.885 88 V CB 2.340 34.154 31.823 -0.016 0.000 0.999 88 V HN 0.772 nan 8.190 nan 0.000 0.424 89 D N 2.310 122.704 120.400 -0.009 0.000 2.592 89 D HA 0.350 4.990 4.640 -0.000 0.000 0.259 89 D C 0.804 177.104 176.300 0.000 0.000 1.144 89 D CA -0.677 53.322 54.000 -0.002 0.000 1.080 89 D CB 1.197 42.002 40.800 0.008 0.000 1.225 89 D HN 0.259 nan 8.370 nan 0.000 0.619 90 E N -0.061 120.141 120.200 0.003 0.000 2.070 90 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 90 E C 2.045 178.647 176.600 0.004 0.000 1.004 90 E CA 2.140 58.541 56.400 0.002 0.000 0.805 90 E CB -0.887 28.815 29.700 0.003 0.000 0.744 90 E HN 0.673 nan 8.360 nan 0.000 0.451 91 G N 0.665 109.470 108.800 0.007 0.000 2.446 91 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 91 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 91 G C 1.406 176.311 174.900 0.008 0.000 1.168 91 G CA 0.837 45.943 45.100 0.009 0.000 0.771 91 G HN 0.172 nan 8.290 nan 0.000 0.551 92 E N 0.917 121.121 120.200 0.007 0.000 2.077 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 92 E C 2.968 179.570 176.600 0.004 0.000 0.989 92 E CA 1.059 57.463 56.400 0.006 0.000 0.800 92 E CB -0.598 29.105 29.700 0.004 0.000 0.746 92 E HN 0.361 nan 8.360 nan 0.000 0.452 93 A N 1.053 123.873 122.820 0.001 0.000 1.908 93 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 93 A C 2.433 180.018 177.584 0.001 0.000 1.181 93 A CA 2.183 54.220 52.037 -0.000 0.000 0.627 93 A CB -0.669 18.329 19.000 -0.002 0.000 0.818 93 A HN 0.275 nan 8.150 nan 0.000 0.445 94 S N -0.991 114.710 115.700 0.003 0.000 2.355 94 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 94 S C 2.206 176.808 174.600 0.005 0.000 1.031 94 S CA 1.438 59.641 58.200 0.003 0.000 0.993 94 S CB -0.313 62.890 63.200 0.004 0.000 0.859 94 S HN 0.579 nan 8.310 nan 0.000 0.453 95 R N 0.593 121.097 120.500 0.006 0.000 2.115 95 R HA 0.129 4.469 4.340 -0.000 0.000 0.230 95 R C 1.331 177.635 176.300 0.007 0.000 1.111 95 R CA 1.599 57.703 56.100 0.007 0.000 0.976 95 R CB -0.179 30.126 30.300 0.010 0.000 0.870 95 R HN 0.574 nan 8.270 nan 0.000 0.445 96 N N -1.043 117.661 118.700 0.006 0.000 2.230 96 N HA 0.093 4.833 4.740 -0.000 0.000 0.202 96 N C 0.045 175.557 175.510 0.003 0.000 1.119 96 N CA 0.271 53.325 53.050 0.005 0.000 0.851 96 N CB 1.336 39.826 38.487 0.005 0.000 0.990 96 N HN 0.196 nan 8.380 nan 0.000 0.497 97 G N 2.088 110.889 108.800 0.003 0.000 2.295 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 97 G C -0.343 174.558 174.900 0.000 0.000 1.055 97 G CA 0.241 45.342 45.100 0.002 0.000 0.922 97 G HN 0.175 nan 8.290 nan 0.000 0.503 98 K N 0.001 120.401 120.400 -0.001 0.000 2.118 98 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 98 K C 0.535 177.134 176.600 -0.003 0.000 0.961 98 K CA -0.192 56.093 56.287 -0.003 0.000 0.876 98 K CB 1.450 33.948 32.500 -0.004 0.000 1.077 98 K HN 0.280 nan 8.250 nan 0.000 0.440 99 D N -0.847 119.551 120.400 -0.004 0.000 2.342 99 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 99 D C -0.094 176.202 176.300 -0.006 0.000 1.101 99 D CA -0.366 53.631 54.000 -0.004 0.000 0.837 99 D CB 0.492 41.290 40.800 -0.004 0.000 0.938 99 D HN 0.480 nan 8.370 nan 0.000 0.508 100 A N -0.359 122.457 122.820 -0.007 0.000 2.610 100 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 100 A C -0.553 177.024 177.584 -0.011 0.000 1.086 100 A CA -0.527 51.505 52.037 -0.009 0.000 0.677 100 A CB 1.141 20.135 19.000 -0.010 0.000 1.278 100 A HN 0.231 nan 8.150 nan 0.000 0.414 101 T N -1.281 113.265 114.554 -0.013 0.000 2.930 101 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 101 T C -0.126 174.561 174.700 -0.021 0.000 1.052 101 T CA -0.140 61.950 62.100 -0.016 0.000 1.017 101 T CB 1.704 70.564 68.868 -0.014 0.000 1.137 101 T HN 1.171 nan 8.240 nan 0.000 0.511 102 N N 0.420 119.103 118.700 -0.028 0.000 2.082 102 N HA 0.127 4.867 4.740 -0.000 0.000 0.228 102 N C 0.010 175.492 175.510 -0.046 0.000 1.341 102 N CA -0.471 52.558 53.050 -0.034 0.000 0.873 102 N CB -0.135 38.331 38.487 -0.036 0.000 1.137 102 N HN 0.754 nan 8.380 nan 0.000 0.505 103 I N 1.950 122.494 120.570 -0.044 0.000 2.696 103 I HA 0.005 4.174 4.170 -0.000 0.000 0.284 103 I C 0.180 176.299 176.117 0.003 0.000 1.129 103 I CA -0.236 61.033 61.300 -0.052 0.000 1.410 103 I CB 0.641 38.624 38.000 -0.029 0.000 1.399 103 I HN 0.185 nan 8.210 nan 0.000 0.579 104 H N 9.071 128.093 119.070 -0.081 0.000 2.646 104 H HA 0.210 4.766 4.556 -0.000 0.000 0.325 104 H C -1.846 173.584 175.328 0.171 0.000 1.075 104 H CA -1.929 54.155 56.048 0.059 0.000 1.421 104 H CB 1.503 31.328 29.762 0.105 0.000 1.461 104 H HN 0.412 nan 8.280 nan 0.000 0.525 105 P HA -0.170 nan 4.420 nan 0.000 0.222 105 P C 0.976 178.421 177.300 0.242 0.000 1.142 105 P CA 0.974 64.141 63.100 0.110 0.000 0.788 105 P CB 0.468 32.150 31.700 -0.029 0.000 0.767 106 K N -1.084 119.617 120.400 0.501 0.000 2.418 106 K HA 0.107 4.426 4.320 -0.000 0.000 0.195 106 K C 0.674 177.282 176.600 0.013 0.000 1.035 106 K CA 0.174 56.583 56.287 0.203 0.000 1.003 106 K CB -0.204 32.346 32.500 0.083 0.000 0.793 106 K HN 0.220 nan 8.250 nan 0.000 0.494 107 F N 1.426 121.420 119.950 0.074 0.000 2.432 107 F HA 0.351 4.878 4.527 -0.000 0.000 0.329 107 F C 0.791 176.587 175.800 -0.006 0.000 1.076 107 F CA -1.028 56.966 58.000 -0.009 0.000 1.018 107 F CB 0.907 39.851 39.000 -0.092 0.000 1.201 107 F HN -0.162 nan 8.300 nan 0.000 0.489 108 R N 1.258 121.854 120.500 0.161 0.000 2.686 108 R HA 0.767 5.107 4.340 -0.000 0.000 0.286 108 R C -1.888 174.446 176.300 0.057 0.000 0.969 108 R CA -0.855 55.297 56.100 0.087 0.000 0.898 108 R CB 1.487 31.817 30.300 0.050 0.000 1.183 108 R HN 0.437 nan 8.270 nan 0.000 0.456 109 I N 1.825 122.417 120.570 0.037 0.000 2.342 109 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 109 I C 0.011 176.146 176.117 0.030 0.000 1.010 109 I CA 0.419 61.729 61.300 0.016 0.000 1.308 109 I CB 1.432 39.439 38.000 0.012 0.000 1.400 109 I HN 0.812 nan 8.210 nan 0.000 0.488 110 S N 3.203 118.925 115.700 0.036 0.000 2.776 110 S HA 0.817 5.286 4.470 -0.000 0.000 0.292 110 S C -0.237 174.434 174.600 0.118 0.000 1.187 110 S CA -0.401 57.843 58.200 0.074 0.000 0.834 110 S CB 1.152 64.405 63.200 0.089 0.000 1.199 110 S HN 0.755 nan 8.310 nan 0.000 0.514 111 G N 0.788 109.663 108.800 0.126 0.000 2.569 111 G HA2 0.384 4.344 3.960 -0.000 0.000 0.249 111 G HA3 0.384 4.344 3.960 -0.000 0.000 0.249 111 G C 0.638 175.657 174.900 0.198 0.000 1.216 111 G CA -0.390 44.789 45.100 0.133 0.000 0.845 111 G HN 0.600 nan 8.290 nan 0.000 0.568 112 L N 1.984 123.285 121.223 0.130 0.000 2.265 112 L HA 0.058 4.397 4.340 -0.000 0.000 0.215 112 L C 2.704 179.477 176.870 -0.162 0.000 1.117 112 L CA 2.142 56.976 54.840 -0.009 0.000 0.782 112 L CB -0.695 41.302 42.059 -0.104 0.000 0.914 112 L HN 0.632 nan 8.230 nan 0.000 0.441 113 G N -1.550 107.217 108.800 -0.055 0.000 2.470 113 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 113 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 113 G C 1.361 176.224 174.900 -0.062 0.000 1.121 113 G CA 0.323 45.382 45.100 -0.068 0.000 0.766 113 G HN 0.413 nan 8.290 nan 0.000 0.553 114 Q N -0.460 119.342 119.800 0.005 0.000 2.224 114 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 114 Q C 2.454 178.414 176.000 -0.068 0.000 0.970 114 Q CA 0.551 56.398 55.803 0.074 0.000 0.865 114 Q CB -0.293 28.595 28.738 0.249 0.000 0.922 114 Q HN 0.543 nan 8.270 nan 0.000 0.445 115 L N -0.235 120.692 121.223 -0.493 0.000 2.049 115 L HA -0.075 4.265 4.340 -0.000 0.000 0.203 115 L C 2.121 178.773 176.870 -0.364 0.000 1.074 115 L CA 1.265 55.639 54.840 -0.777 0.000 0.749 115 L CB -0.642 40.492 42.059 -1.540 0.000 0.907 115 L HN -0.099 nan 8.230 nan 0.000 0.439 116 V N 0.044 119.773 119.914 -0.309 0.000 2.343 116 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 116 V C 2.738 178.761 176.094 -0.120 0.000 1.051 116 V CA 1.862 64.048 62.300 -0.191 0.000 1.036 116 V CB -0.818 30.911 31.823 -0.158 0.000 0.654 116 V HN 0.510 nan 8.190 nan 0.000 0.451 117 E N 0.428 120.582 120.200 -0.076 0.000 2.085 117 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 117 E C 2.315 178.907 176.600 -0.013 0.000 0.994 117 E CA 1.726 58.117 56.400 -0.015 0.000 0.801 117 E CB -0.250 29.486 29.700 0.060 0.000 0.743 117 E HN 0.554 nan 8.360 nan 0.000 0.453 118 A N 0.912 123.767 122.820 0.058 0.000 1.930 118 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 118 A C 2.388 179.918 177.584 -0.089 0.000 1.175 118 A CA 1.872 53.969 52.037 0.100 0.000 0.627 118 A CB -0.523 18.646 19.000 0.282 0.000 0.815 118 A HN 0.305 nan 8.150 nan 0.000 0.443 119 A N -0.136 122.629 122.820 -0.092 0.000 1.972 119 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 119 A C 2.069 179.573 177.584 -0.134 0.000 1.169 119 A CA 1.469 53.442 52.037 -0.107 0.000 0.635 119 A CB -0.527 18.406 19.000 -0.111 0.000 0.810 119 A HN 0.515 nan 8.150 nan 0.000 0.446 120 I N -0.914 119.568 120.570 -0.147 0.000 2.333 120 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 120 I C 2.526 178.514 176.117 -0.214 0.000 1.106 120 I CA 0.897 62.106 61.300 -0.151 0.000 1.411 120 I CB -0.273 37.654 38.000 -0.121 0.000 1.082 120 I HN 0.297 nan 8.210 nan 0.000 0.420 121 Q N 0.944 120.539 119.800 -0.343 0.000 2.187 121 Q HA 0.143 4.483 4.340 -0.000 0.000 0.199 121 Q C 1.053 176.767 176.000 -0.477 0.000 0.957 121 Q CA 0.635 56.126 55.803 -0.519 0.000 0.857 121 Q CB -0.271 27.831 28.738 -1.060 0.000 0.929 121 Q HN 0.435 nan 8.270 nan 0.000 0.453 122 A N 1.386 123.964 122.820 -0.403 0.000 2.332 122 A HA 0.117 4.437 4.320 -0.000 0.000 0.258 122 A C 0.536 177.998 177.584 -0.205 0.000 1.087 122 A CA -0.312 51.574 52.037 -0.251 0.000 0.802 122 A CB 0.401 19.332 19.000 -0.116 0.000 1.042 122 A HN 0.041 nan 8.150 nan 0.000 0.489 123 D N 0.024 120.287 120.400 -0.229 0.000 2.213 123 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 123 D C 0.133 176.305 176.300 -0.213 0.000 0.961 123 D CA 1.032 54.896 54.000 -0.226 0.000 0.853 123 D CB 0.242 40.878 40.800 -0.274 0.000 0.967 123 D HN 0.341 nan 8.370 nan 0.000 0.496 124 R N 0.425 120.782 120.500 -0.238 0.000 2.673 124 R HA 0.430 4.770 4.340 -0.000 0.000 0.281 124 R C -1.119 175.202 176.300 0.035 0.000 0.991 124 R CA -0.887 55.150 56.100 -0.104 0.000 0.896 124 R CB 2.125 32.368 30.300 -0.095 0.000 1.201 124 R HN -0.031 nan 8.270 nan 0.000 0.457 125 L N 2.389 123.629 121.223 0.027 0.000 2.294 125 L HA 0.456 4.796 4.340 -0.000 0.000 0.283 125 L C -1.195 175.675 176.870 -0.001 0.000 1.015 125 L CA -0.549 54.309 54.840 0.029 0.000 0.831 125 L CB 1.733 43.775 42.059 -0.027 0.000 1.217 125 L HN 0.330 nan 8.230 nan 0.000 0.420 126 V N 6.059 125.976 119.914 0.005 0.000 2.357 126 V HA 0.489 4.609 4.120 -0.000 0.000 0.284 126 V C -0.156 175.812 176.094 -0.211 0.000 1.018 126 V CA -0.685 61.496 62.300 -0.197 0.000 0.841 126 V CB 1.536 33.146 31.823 -0.355 0.000 0.991 126 V HN 0.510 nan 8.190 nan 0.000 0.437 127 V N 5.510 125.229 119.914 -0.325 0.000 2.427 127 V HA 0.536 4.655 4.120 -0.000 0.000 0.286 127 V C -0.611 175.230 176.094 -0.422 0.000 1.034 127 V CA -0.404 61.775 62.300 -0.201 0.000 0.893 127 V CB 1.413 33.175 31.823 -0.101 0.000 0.982 127 V HN 0.666 nan 8.190 nan 0.000 0.452 128 F N 2.948 122.880 119.950 -0.029 0.000 2.477 128 F HA 0.830 5.357 4.527 -0.000 0.000 0.335 128 F C 0.714 176.530 175.800 0.027 0.000 1.130 128 F CA -0.135 57.862 58.000 -0.006 0.000 0.948 128 F CB 2.017 41.028 39.000 0.017 0.000 1.154 128 F HN 0.697 nan 8.300 nan 0.000 0.439 129 G N 1.904 110.779 108.800 0.126 0.000 2.896 129 G HA2 0.434 4.394 3.960 -0.000 0.000 0.247 129 G HA3 0.434 4.394 3.960 -0.000 0.000 0.247 129 G C -1.565 173.332 174.900 -0.005 0.000 1.187 129 G CA -0.570 44.565 45.100 0.059 0.000 0.837 129 G HN 0.307 nan 8.290 nan 0.000 0.559 130 D N 0.000 120.344 120.400 -0.093 0.000 6.856 130 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 130 D CA 0.000 53.936 54.000 -0.106 0.000 0.868 130 D CB 0.000 40.635 40.800 -0.275 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683