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 3jyw_1_L DATA FIRST_RESID 2 DATA SEQUENCE GAYKYLEELQ RKKQSDVLRF LQRVRVWEYR QKNVIHRAAR PTRPDKARRL DATA SEQUENCE GYKAKQGFVI YRVRVRRGNR KRPVPKGATY GKPTNQGVNE LKYQRSLRAT DATA SEQUENCE AEERVGRRAA NLRVLNSYWV NQDSTYKYFE VILVDPQHKA IRRDARYNWI DATA SEQUENCE CDPVHKHREA RGLTATGKKS RGINKGHKFN NTKAGRRKTW KR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.687 174.900 -0.355 0.000 0.946 2 G CA 0.000 44.829 45.100 -0.452 0.000 0.502 3 A N -0.216 122.548 122.820 -0.093 0.000 2.014 3 A HA 0.262 4.582 4.320 0.000 0.000 0.218 3 A C 1.626 179.282 177.584 0.119 0.000 1.163 3 A CA 1.745 53.818 52.037 0.060 0.000 0.652 3 A CB -0.893 18.208 19.000 0.168 0.000 0.808 3 A HN 1.165 nan 8.150 nan 0.000 0.449 4 Y N -1.010 119.347 120.300 0.096 0.000 3.007 4 Y HA 0.473 5.023 4.550 0.000 0.000 0.390 4 Y C 0.479 176.401 175.900 0.037 0.000 1.065 4 Y CA -0.453 57.723 58.100 0.127 0.000 1.845 4 Y CB -0.608 37.904 38.460 0.085 0.000 1.828 4 Y HN -0.012 nan 8.280 nan 0.000 0.458 5 K N 0.911 121.146 120.400 -0.275 0.000 3.277 5 K HA 0.093 4.413 4.320 0.000 0.000 0.280 5 K C -0.843 175.288 176.600 -0.782 0.000 1.182 5 K CA 0.062 56.075 56.287 -0.456 0.000 1.219 5 K CB -0.162 32.074 32.500 -0.441 0.000 1.373 5 K HN 0.616 nan 8.250 nan 0.000 0.392 6 Y N -1.679 118.623 120.300 0.004 0.000 2.476 6 Y HA 0.095 4.645 4.550 0.000 0.000 0.261 6 Y C 1.150 177.075 175.900 0.041 0.000 1.077 6 Y CA -0.315 57.800 58.100 0.024 0.000 1.240 6 Y CB 0.788 39.270 38.460 0.037 0.000 1.317 6 Y HN 0.059 nan 8.280 nan 0.000 0.540 7 L N -0.450 120.862 121.223 0.148 0.000 2.519 7 L HA 0.113 4.453 4.340 0.000 0.000 0.194 7 L C 2.290 179.202 176.870 0.069 0.000 1.072 7 L CA 0.976 55.891 54.840 0.126 0.000 0.845 7 L CB -0.836 41.333 42.059 0.182 0.000 1.138 7 L HN 0.164 nan 8.230 nan 0.000 0.487 8 E N 1.046 121.284 120.200 0.065 0.000 2.072 8 E HA -0.275 4.075 4.350 0.000 0.000 0.191 8 E C 1.743 178.299 176.600 -0.073 0.000 0.985 8 E CA 1.474 57.870 56.400 -0.007 0.000 0.801 8 E CB 0.343 29.936 29.700 -0.179 0.000 0.750 8 E HN 0.307 nan 8.360 nan 0.000 0.452 9 E N 0.042 120.161 120.200 -0.135 0.000 2.209 9 E HA -0.148 4.202 4.350 0.000 0.000 0.196 9 E C 1.935 178.491 176.600 -0.074 0.000 0.993 9 E CA 0.853 57.175 56.400 -0.130 0.000 0.819 9 E CB -0.076 29.502 29.700 -0.203 0.000 0.745 9 E HN 0.225 nan 8.360 nan 0.000 0.477 10 L N 0.225 121.418 121.223 -0.050 0.000 2.298 10 L HA 0.033 4.373 4.340 0.000 0.000 0.209 10 L C 2.432 179.298 176.870 -0.007 0.000 1.084 10 L CA 1.377 56.205 54.840 -0.019 0.000 0.816 10 L CB -0.669 41.390 42.059 0.000 0.000 0.967 10 L HN 0.286 nan 8.230 nan 0.000 0.460 11 Q N -0.656 119.140 119.800 -0.006 0.000 2.137 11 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 11 Q C 2.107 178.119 176.000 0.020 0.000 0.960 11 Q CA 1.074 56.876 55.803 -0.002 0.000 0.847 11 Q CB -0.124 28.601 28.738 -0.023 0.000 0.915 11 Q HN 0.348 nan 8.270 nan 0.000 0.448 12 R N 0.463 120.971 120.500 0.013 0.000 2.066 12 R HA 0.090 4.430 4.340 0.000 0.000 0.224 12 R C 0.264 176.581 176.300 0.027 0.000 1.122 12 R CA 0.828 56.942 56.100 0.023 0.000 0.974 12 R CB 0.242 30.545 30.300 0.006 0.000 0.871 12 R HN -0.051 nan 8.270 nan 0.000 0.435 13 K N 1.377 121.782 120.400 0.008 0.000 2.231 13 K HA 0.138 4.458 4.320 0.000 0.000 0.255 13 K C 0.119 176.729 176.600 0.016 0.000 1.108 13 K CA 0.105 56.399 56.287 0.012 0.000 0.997 13 K CB 1.092 33.589 32.500 -0.005 0.000 1.549 13 K HN -0.026 nan 8.250 nan 0.000 0.419 14 K N 0.777 121.197 120.400 0.034 0.000 2.365 14 K HA -0.124 4.196 4.320 0.000 0.000 0.199 14 K C 1.505 178.119 176.600 0.024 0.000 1.045 14 K CA 0.659 56.961 56.287 0.025 0.000 0.962 14 K CB 0.280 32.797 32.500 0.030 0.000 0.759 14 K HN 0.485 nan 8.250 nan 0.000 0.469 15 Q N 1.457 121.276 119.800 0.031 0.000 2.364 15 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 15 Q C 0.227 176.240 176.000 0.021 0.000 0.977 15 Q CA 0.569 56.389 55.803 0.029 0.000 0.885 15 Q CB 0.087 28.842 28.738 0.028 0.000 0.941 15 Q HN 0.253 nan 8.270 nan 0.000 0.464 16 S N 0.033 115.742 115.700 0.015 0.000 2.587 16 S HA -0.047 4.423 4.470 0.000 0.000 0.260 16 S C 0.543 175.156 174.600 0.022 0.000 1.353 16 S CA -0.143 58.062 58.200 0.009 0.000 0.995 16 S CB 0.594 63.792 63.200 -0.002 0.000 0.912 16 S HN 0.203 nan 8.310 nan 0.000 0.568 17 D N 0.466 120.875 120.400 0.016 0.000 2.264 17 D HA -0.052 4.588 4.640 0.000 0.000 0.208 17 D C 1.811 178.141 176.300 0.051 0.000 0.966 17 D CA 0.761 54.773 54.000 0.020 0.000 0.864 17 D CB -0.260 40.536 40.800 -0.007 0.000 0.933 17 D HN 0.361 nan 8.370 nan 0.000 0.499 18 V N 0.907 120.855 119.914 0.057 0.000 2.300 18 V HA -0.109 4.011 4.120 0.000 0.000 0.241 18 V C 2.555 178.717 176.094 0.114 0.000 1.034 18 V CA 0.823 63.178 62.300 0.093 0.000 1.021 18 V CB -0.345 31.521 31.823 0.072 0.000 0.662 18 V HN 0.129 nan 8.190 nan 0.000 0.458 19 L N 0.691 121.951 121.223 0.062 0.000 2.313 19 L HA -0.021 4.319 4.340 0.000 0.000 0.214 19 L C 2.714 179.599 176.870 0.025 0.000 1.119 19 L CA 0.967 55.826 54.840 0.031 0.000 0.809 19 L CB -0.516 41.542 42.059 -0.002 0.000 0.933 19 L HN 0.453 nan 8.230 nan 0.000 0.449 20 R N -0.691 119.842 120.500 0.054 0.000 2.235 20 R HA -0.148 4.192 4.340 0.000 0.000 0.213 20 R C 2.077 178.432 176.300 0.091 0.000 1.059 20 R CA 1.071 57.202 56.100 0.052 0.000 0.997 20 R CB -0.474 29.859 30.300 0.055 0.000 0.884 20 R HN 0.178 nan 8.270 nan 0.000 0.462 21 F N 0.872 120.808 119.950 -0.024 0.000 2.262 21 F HA 0.123 4.650 4.527 0.000 0.000 0.292 21 F C 1.722 177.501 175.800 -0.034 0.000 1.081 21 F CA 0.312 58.294 58.000 -0.030 0.000 1.355 21 F CB -0.034 38.948 39.000 -0.030 0.000 1.069 21 F HN 0.022 nan 8.300 nan 0.000 0.506 22 L N 0.267 121.443 121.223 -0.078 0.000 2.131 22 L HA -0.035 4.305 4.340 0.000 0.000 0.206 22 L C 1.971 178.748 176.870 -0.156 0.000 1.087 22 L CA 1.584 56.334 54.840 -0.150 0.000 0.767 22 L CB -0.800 41.256 42.059 -0.005 0.000 0.917 22 L HN 0.082 nan 8.230 nan 0.000 0.441 23 Q N -0.667 119.068 119.800 -0.108 0.000 2.451 23 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 23 Q C 2.102 178.044 176.000 -0.096 0.000 0.947 23 Q CA 0.477 56.218 55.803 -0.102 0.000 0.937 23 Q CB -0.137 28.531 28.738 -0.117 0.000 1.025 23 Q HN 0.537 nan 8.270 nan 0.000 0.511 24 R N 0.199 120.622 120.500 -0.128 0.000 2.073 24 R HA -0.021 4.319 4.340 0.000 0.000 0.229 24 R C 1.907 178.142 176.300 -0.108 0.000 1.120 24 R CA 0.900 56.936 56.100 -0.107 0.000 0.967 24 R CB 0.037 30.255 30.300 -0.136 0.000 0.862 24 R HN 0.080 nan 8.270 nan 0.000 0.436 25 V N 0.695 120.462 119.914 -0.246 0.000 3.406 25 V HA 0.048 4.168 4.120 0.000 0.000 0.263 25 V C 1.559 177.653 176.094 0.000 0.000 1.172 25 V CA 1.047 63.213 62.300 -0.224 0.000 1.140 25 V CB -0.281 31.257 31.823 -0.476 0.000 0.784 25 V HN 0.300 nan 8.190 nan 0.000 0.467 26 R N -1.379 119.109 120.500 -0.020 0.000 2.290 26 R HA 0.165 4.505 4.340 0.000 0.000 0.197 26 R C 1.854 178.170 176.300 0.026 0.000 0.913 26 R CA 0.732 56.846 56.100 0.023 0.000 1.040 26 R CB 0.515 30.800 30.300 -0.024 0.000 0.992 26 R HN 0.422 nan 8.270 nan 0.000 0.500 27 V N -0.338 119.591 119.914 0.025 0.000 2.878 27 V HA -0.097 4.023 4.120 0.000 0.000 0.250 27 V C 1.466 177.610 176.094 0.083 0.000 1.075 27 V CA 0.822 63.125 62.300 0.005 0.000 1.096 27 V CB -0.077 31.763 31.823 0.029 0.000 0.724 27 V HN 0.452 nan 8.190 nan 0.000 0.467 28 W N 1.250 122.511 121.300 -0.066 0.000 2.342 28 W HA -0.223 4.437 4.660 0.000 0.000 0.297 28 W C 2.283 178.762 176.519 -0.066 0.000 1.213 28 W CA 2.165 59.474 57.345 -0.061 0.000 1.251 28 W CB 0.023 29.436 29.460 -0.078 0.000 1.136 28 W HN 0.366 nan 8.180 nan 0.000 0.526 29 E N -1.431 118.903 120.200 0.223 0.000 2.153 29 E HA -0.299 4.051 4.350 0.000 0.000 0.194 29 E C 1.741 178.272 176.600 -0.115 0.000 0.988 29 E CA 1.279 57.717 56.400 0.064 0.000 0.811 29 E CB -0.527 29.268 29.700 0.158 0.000 0.746 29 E HN 0.482 nan 8.360 nan 0.000 0.466 30 Y N 0.253 120.431 120.300 -0.204 0.000 2.500 30 Y HA 0.140 4.690 4.550 0.000 0.000 0.270 30 Y C 1.885 177.633 175.900 -0.254 0.000 1.134 30 Y CA 0.358 58.289 58.100 -0.283 0.000 1.293 30 Y CB 0.355 38.502 38.460 -0.521 0.000 1.063 30 Y HN -0.090 nan 8.280 nan 0.000 0.534 31 R N -0.285 120.100 120.500 -0.191 0.000 2.189 31 R HA -0.167 4.173 4.340 0.000 0.000 0.223 31 R C 2.082 178.208 176.300 -0.290 0.000 1.092 31 R CA 1.334 57.320 56.100 -0.191 0.000 0.989 31 R CB -0.102 30.076 30.300 -0.204 0.000 0.876 31 R HN 0.445 nan 8.270 nan 0.000 0.457 32 Q N 0.536 120.096 119.800 -0.400 0.000 2.137 32 Q HA -0.033 4.308 4.340 0.000 0.000 0.198 32 Q C 0.210 175.978 176.000 -0.387 0.000 0.960 32 Q CA 0.930 56.500 55.803 -0.388 0.000 0.847 32 Q CB 0.470 28.951 28.738 -0.428 0.000 0.915 32 Q HN -0.028 nan 8.270 nan 0.000 0.448 33 K N 0.423 120.497 120.400 -0.544 0.000 2.209 33 K HA 0.265 4.585 4.320 0.000 0.000 0.238 33 K C -0.240 176.005 176.600 -0.592 0.000 1.028 33 K CA -0.275 55.620 56.287 -0.654 0.000 0.935 33 K CB 0.729 32.666 32.500 -0.939 0.000 1.162 33 K HN 0.145 nan 8.250 nan 0.000 0.485 34 N N -1.669 116.771 118.700 -0.433 0.000 3.245 34 N HA 0.185 4.925 4.740 0.000 0.000 0.333 34 N C 1.430 176.940 175.510 0.001 0.000 1.403 34 N CA -0.582 52.375 53.050 -0.155 0.000 0.648 34 N CB -0.100 38.334 38.487 -0.088 0.000 1.572 34 N HN 0.044 nan 8.380 nan 0.000 0.516 35 V N 0.824 120.778 119.914 0.066 0.000 2.244 35 V HA -0.016 4.104 4.120 0.000 0.000 0.244 35 V C 0.889 177.111 176.094 0.213 0.000 1.042 35 V CA 1.454 63.827 62.300 0.121 0.000 1.006 35 V CB -0.747 31.116 31.823 0.066 0.000 0.641 35 V HN 0.504 nan 8.190 nan 0.000 0.446 36 I N -1.868 118.819 120.570 0.194 0.000 2.693 36 I HA 0.812 4.982 4.170 0.000 0.000 0.303 36 I C -0.597 175.732 176.117 0.354 0.000 1.025 36 I CA -0.735 60.739 61.300 0.290 0.000 1.086 36 I CB 1.964 40.086 38.000 0.205 0.000 1.268 36 I HN 0.225 nan 8.210 nan 0.000 0.440 37 H N 2.471 121.733 119.070 0.319 0.000 3.094 37 H HA 0.483 5.039 4.556 0.000 0.000 0.346 37 H C -1.517 173.811 175.328 -0.000 0.000 1.238 37 H CA -0.764 55.376 56.048 0.152 0.000 1.209 37 H CB 1.906 31.683 29.762 0.026 0.000 1.911 37 H HN 0.801 nan 8.280 nan 0.000 0.540 38 R N 1.931 121.894 120.500 -0.896 0.000 2.637 38 R HA 0.744 5.085 4.340 0.000 0.000 0.269 38 R C -0.876 174.905 176.300 -0.865 0.000 1.089 38 R CA 0.077 55.482 56.100 -1.159 0.000 1.177 38 R CB 0.528 30.317 30.300 -0.852 0.000 1.091 38 R HN 0.666 nan 8.270 nan 0.000 0.540 39 A N 1.138 123.616 122.820 -0.571 0.000 2.413 39 A HA 0.662 4.982 4.320 0.000 0.000 0.307 39 A C -0.245 177.199 177.584 -0.234 0.000 1.087 39 A CA -0.263 51.582 52.037 -0.319 0.000 0.750 39 A CB 1.566 20.447 19.000 -0.200 0.000 1.296 39 A HN 0.875 nan 8.150 nan 0.000 0.423 40 A N 1.300 124.039 122.820 -0.135 0.000 2.385 40 A HA 0.381 4.701 4.320 0.000 0.000 0.197 40 A C 0.875 178.443 177.584 -0.027 0.000 1.531 40 A CA 0.599 52.593 52.037 -0.072 0.000 0.620 40 A CB -0.358 18.620 19.000 -0.037 0.000 1.090 40 A HN 0.720 nan 8.150 nan 0.000 0.497 41 R N -0.153 120.346 120.500 -0.002 0.000 2.573 41 R HA 0.523 4.863 4.340 0.000 0.000 0.272 41 R C -2.652 173.606 176.300 -0.070 0.000 1.009 41 R CA -2.356 53.750 56.100 0.010 0.000 1.059 41 R CB -0.878 29.467 30.300 0.074 0.000 1.112 41 R HN 0.287 nan 8.270 nan 0.000 0.517 42 P HA 0.160 nan 4.420 nan 0.000 0.273 42 P C 0.482 177.767 177.300 -0.026 0.000 1.250 42 P CA -0.092 62.934 63.100 -0.124 0.000 0.793 42 P CB 0.527 32.116 31.700 -0.184 0.000 1.011 43 T N -0.051 114.524 114.554 0.035 0.000 2.812 43 T HA -0.018 4.332 4.350 0.000 0.000 0.264 43 T C 0.613 175.326 174.700 0.021 0.000 1.042 43 T CA 1.227 63.349 62.100 0.038 0.000 1.140 43 T CB -0.173 68.730 68.868 0.057 0.000 0.870 43 T HN 0.304 nan 8.240 nan 0.000 0.445 44 R N 1.584 122.089 120.500 0.007 0.000 2.505 44 R HA 0.226 4.566 4.340 0.000 0.000 0.284 44 R C -2.160 174.052 176.300 -0.147 0.000 1.324 44 R CA -1.594 54.417 56.100 -0.148 0.000 1.432 44 R CB 1.229 31.255 30.300 -0.457 0.000 1.107 44 R HN 0.193 nan 8.270 nan 0.000 0.587 45 P HA -0.098 nan 4.420 nan 0.000 0.241 45 P C -0.010 177.259 177.300 -0.052 0.000 1.191 45 P CA 0.777 63.844 63.100 -0.055 0.000 0.771 45 P CB 0.420 32.111 31.700 -0.016 0.000 0.929 46 D N 1.214 121.562 120.400 -0.087 0.000 2.091 46 D HA -0.178 4.462 4.640 0.000 0.000 0.199 46 D C 1.873 178.116 176.300 -0.095 0.000 0.980 46 D CA 1.295 55.213 54.000 -0.137 0.000 0.831 46 D CB -0.924 39.837 40.800 -0.065 0.000 0.987 46 D HN 0.031 nan 8.370 nan 0.000 0.460 47 K N 1.335 121.660 120.400 -0.124 0.000 2.148 47 K HA 0.087 4.407 4.320 0.000 0.000 0.204 47 K C 1.992 178.589 176.600 -0.005 0.000 1.050 47 K CA 1.486 57.708 56.287 -0.108 0.000 0.942 47 K CB -0.692 31.645 32.500 -0.271 0.000 0.724 47 K HN 0.124 nan 8.250 nan 0.000 0.446 48 A N 0.942 123.765 122.820 0.004 0.000 1.933 48 A HA -0.146 4.174 4.320 0.000 0.000 0.218 48 A C 2.133 179.854 177.584 0.227 0.000 1.175 48 A CA 1.635 53.779 52.037 0.178 0.000 0.628 48 A CB -0.439 18.594 19.000 0.055 0.000 0.814 48 A HN 0.380 nan 8.150 nan 0.000 0.444 49 R N -1.190 119.416 120.500 0.177 0.000 2.090 49 R HA 0.011 4.351 4.340 0.000 0.000 0.228 49 R C 2.290 178.696 176.300 0.177 0.000 1.110 49 R CA 0.845 57.073 56.100 0.212 0.000 0.973 49 R CB -0.207 30.166 30.300 0.122 0.000 0.869 49 R HN 0.311 nan 8.270 nan 0.000 0.440 50 R N 0.784 121.353 120.500 0.115 0.000 2.115 50 R HA -0.044 4.297 4.340 0.000 0.000 0.230 50 R C 2.200 178.590 176.300 0.150 0.000 1.111 50 R CA 0.982 57.147 56.100 0.107 0.000 0.976 50 R CB -0.398 29.945 30.300 0.072 0.000 0.870 50 R HN 0.274 nan 8.270 nan 0.000 0.445 51 L N -1.054 120.283 121.223 0.190 0.000 1.993 51 L HA 0.032 4.372 4.340 0.000 0.000 0.206 51 L C 1.022 178.069 176.870 0.296 0.000 1.074 51 L CA 1.248 56.222 54.840 0.223 0.000 0.746 51 L CB -0.258 41.942 42.059 0.236 0.000 0.896 51 L HN 0.297 nan 8.230 nan 0.000 0.435 52 G N -1.543 107.472 108.800 0.358 0.000 2.667 52 G HA2 0.187 4.147 3.960 0.000 0.000 0.244 52 G HA3 0.187 4.147 3.960 0.000 0.000 0.244 52 G C -1.729 173.477 174.900 0.511 0.000 3.242 52 G CA -0.542 44.884 45.100 0.544 0.000 0.634 52 G HN 0.014 nan 8.290 nan 0.000 0.410 53 Y N 2.213 122.725 120.300 0.353 0.000 2.529 53 Y HA 0.425 4.976 4.550 0.000 0.000 0.319 53 Y C -0.009 176.047 175.900 0.260 0.000 1.063 53 Y CA -0.747 57.549 58.100 0.326 0.000 1.178 53 Y CB 0.704 39.287 38.460 0.205 0.000 1.123 53 Y HN 0.265 nan 8.280 nan 0.000 0.625 54 K N 2.427 122.896 120.400 0.116 0.000 2.262 54 K HA 0.673 4.993 4.320 0.000 0.000 0.282 54 K C 0.215 176.544 176.600 -0.452 0.000 1.066 54 K CA -0.135 56.102 56.287 -0.082 0.000 0.901 54 K CB 1.302 33.832 32.500 0.049 0.000 1.089 54 K HN 0.524 nan 8.250 nan 0.000 0.476 55 A N 3.345 125.904 122.820 -0.435 0.000 2.768 55 A HA 0.544 4.864 4.320 0.000 0.000 0.239 55 A C 0.069 177.458 177.584 -0.324 0.000 1.794 55 A CA 0.306 52.027 52.037 -0.526 0.000 0.853 55 A CB 0.361 19.117 19.000 -0.407 0.000 1.725 55 A HN 0.742 nan 8.150 nan 0.000 0.648 56 K N -1.469 118.856 120.400 -0.125 0.000 10.439 56 K HA -0.084 4.236 4.320 0.000 0.000 1.162 56 K C -1.407 175.169 176.600 -0.041 0.000 0.966 56 K CA 0.186 56.479 56.287 0.009 0.000 0.717 56 K CB -0.925 31.564 32.500 -0.018 0.000 1.326 56 K HN 0.989 nan 8.250 nan 0.000 0.505 57 Q N 0.689 120.358 119.800 -0.219 0.000 2.261 57 Q HA 0.526 4.866 4.340 0.000 0.000 0.252 57 Q C 0.898 176.625 176.000 -0.455 0.000 0.915 57 Q CA 1.255 56.932 55.803 -0.209 0.000 0.915 57 Q CB 0.468 29.122 28.738 -0.141 0.000 1.204 57 Q HN 1.158 nan 8.270 nan 0.000 0.421 58 G N 3.395 112.111 108.800 -0.139 0.000 2.436 58 G HA2 -0.243 3.717 3.960 0.000 0.000 0.204 58 G HA3 -0.243 3.717 3.960 0.000 0.000 0.204 58 G C -0.184 174.887 174.900 0.285 0.000 1.026 58 G CA -0.512 44.583 45.100 -0.007 0.000 0.658 58 G HN 0.604 nan 8.290 nan 0.000 0.499 59 F N 2.684 122.672 119.950 0.064 0.000 2.423 59 F HA 0.502 5.029 4.527 0.000 0.000 0.356 59 F C 1.031 176.919 175.800 0.147 0.000 1.170 59 F CA -0.385 57.638 58.000 0.038 0.000 1.163 59 F CB 0.912 39.795 39.000 -0.196 0.000 1.318 59 F HN 0.288 nan 8.300 nan 0.000 0.569 60 V N 2.942 122.989 119.914 0.222 0.000 3.158 60 V HA 0.681 4.801 4.120 0.000 0.000 0.315 60 V C -0.844 175.363 176.094 0.187 0.000 1.148 60 V CA -1.094 61.343 62.300 0.228 0.000 1.042 60 V CB 2.471 34.442 31.823 0.246 0.000 1.101 60 V HN 0.529 nan 8.190 nan 0.000 0.448 61 I N 0.558 121.181 120.570 0.088 0.000 2.644 61 I HA 0.667 4.837 4.170 0.000 0.000 0.291 61 I C -2.132 173.934 176.117 -0.086 0.000 1.180 61 I CA -0.447 60.859 61.300 0.010 0.000 1.040 61 I CB 2.170 40.097 38.000 -0.122 0.000 1.255 61 I HN 0.783 nan 8.210 nan 0.000 0.422 62 Y N 5.863 126.117 120.300 -0.076 0.000 2.442 62 Y HA 0.539 5.089 4.550 0.000 0.000 0.344 62 Y C -0.440 175.441 175.900 -0.032 0.000 0.976 62 Y CA -0.712 57.359 58.100 -0.050 0.000 1.040 62 Y CB 1.926 40.375 38.460 -0.019 0.000 1.228 62 Y HN 0.427 nan 8.280 nan 0.000 0.451 63 R N 2.018 122.584 120.500 0.109 0.000 2.312 63 R HA 0.846 5.186 4.340 0.000 0.000 0.311 63 R C -1.543 174.887 176.300 0.216 0.000 1.004 63 R CA -0.832 55.316 56.100 0.080 0.000 0.902 63 R CB 1.189 31.476 30.300 -0.022 0.000 1.073 63 R HN 0.333 nan 8.270 nan 0.000 0.457 64 V N 2.546 122.559 119.914 0.164 0.000 2.925 64 V HA 0.478 4.598 4.120 0.000 0.000 0.311 64 V C 0.083 176.328 176.094 0.253 0.000 1.104 64 V CA -1.273 61.176 62.300 0.248 0.000 0.954 64 V CB 1.935 33.863 31.823 0.176 0.000 1.022 64 V HN 0.894 nan 8.190 nan 0.000 0.427 65 R N 2.350 123.023 120.500 0.288 0.000 2.541 65 R HA 0.853 5.193 4.340 0.000 0.000 0.263 65 R C -0.285 175.997 176.300 -0.030 0.000 1.112 65 R CA -0.398 55.809 56.100 0.178 0.000 1.170 65 R CB 1.437 31.845 30.300 0.179 0.000 1.167 65 R HN 0.618 nan 8.270 nan 0.000 0.582 66 V N -2.716 117.077 119.914 -0.201 0.000 3.624 66 V HA 0.628 4.748 4.120 0.000 0.000 0.297 66 V C -0.424 175.451 176.094 -0.365 0.000 1.319 66 V CA -1.285 60.930 62.300 -0.141 0.000 0.990 66 V CB 1.180 33.041 31.823 0.064 0.000 1.247 66 V HN 1.010 nan 8.190 nan 0.000 0.476 67 R N 0.847 121.297 120.500 -0.083 0.000 2.875 67 R HA 0.650 4.990 4.340 0.000 0.000 0.251 67 R C -0.835 175.632 176.300 0.278 0.000 1.123 67 R CA -0.690 55.432 56.100 0.037 0.000 1.064 67 R CB 1.123 31.443 30.300 0.034 0.000 1.205 67 R HN 0.757 nan 8.270 nan 0.000 0.503 68 R N -0.899 119.790 120.500 0.316 0.000 2.856 68 R HA 0.616 4.956 4.340 0.000 0.000 0.258 68 R C 0.054 176.423 176.300 0.115 0.000 1.066 68 R CA 0.272 56.495 56.100 0.205 0.000 1.045 68 R CB 1.143 31.534 30.300 0.152 0.000 1.178 68 R HN 1.013 nan 8.270 nan 0.000 0.499 69 G N 1.414 110.259 108.800 0.074 0.000 2.615 69 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 69 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 69 G C -0.088 174.840 174.900 0.046 0.000 1.339 69 G CA 0.143 45.273 45.100 0.050 0.000 0.884 69 G HN 0.568 nan 8.290 nan 0.000 0.559 70 N N -0.066 118.654 118.700 0.034 0.000 2.104 70 N HA 0.263 5.003 4.740 0.000 0.000 0.225 70 N C 0.646 176.172 175.510 0.027 0.000 1.309 70 N CA -0.022 53.047 53.050 0.032 0.000 0.944 70 N CB 0.298 38.801 38.487 0.026 0.000 1.225 70 N HN 0.652 nan 8.380 nan 0.000 0.350 71 R N 1.487 121.999 120.500 0.019 0.000 2.593 71 R HA 0.176 4.516 4.340 0.000 0.000 0.282 71 R C -0.643 175.654 176.300 -0.005 0.000 1.300 71 R CA -0.184 55.917 56.100 0.001 0.000 1.221 71 R CB -0.147 30.148 30.300 -0.009 0.000 1.157 71 R HN 0.310 nan 8.270 nan 0.000 0.555 72 K N 2.943 123.343 120.400 -0.000 0.000 2.237 72 K HA 0.219 4.539 4.320 0.000 0.000 0.270 72 K C 0.036 176.631 176.600 -0.008 0.000 1.015 72 K CA -0.163 56.125 56.287 0.001 0.000 0.949 72 K CB 1.419 33.926 32.500 0.011 0.000 0.976 72 K HN 0.413 nan 8.250 nan 0.000 0.472 73 R N 1.671 122.166 120.500 -0.007 0.000 2.869 73 R HA 0.410 4.750 4.340 0.000 0.000 0.263 73 R C -2.526 173.771 176.300 -0.005 0.000 1.066 73 R CA -1.675 54.418 56.100 -0.010 0.000 0.960 73 R CB 1.403 31.694 30.300 -0.013 0.000 1.221 73 R HN 0.377 nan 8.270 nan 0.000 0.474 74 P HA 0.052 nan 4.420 nan 0.000 0.273 74 P C -0.990 176.309 177.300 -0.001 0.000 1.250 74 P CA -0.546 62.553 63.100 -0.001 0.000 0.793 74 P CB 0.449 32.148 31.700 -0.001 0.000 1.011 75 V N -2.061 117.853 119.914 -0.000 0.000 2.953 75 V HA 0.427 4.547 4.120 0.000 0.000 0.304 75 V C -2.080 174.014 176.094 -0.001 0.000 1.073 75 V CA -1.865 60.434 62.300 -0.002 0.000 1.064 75 V CB -0.074 31.749 31.823 -0.001 0.000 1.047 75 V HN 0.435 nan 8.190 nan 0.000 0.478 76 P HA 0.272 nan 4.420 nan 0.000 0.273 76 P C -0.666 176.637 177.300 0.004 0.000 1.319 76 P CA -0.158 62.943 63.100 0.000 0.000 0.885 76 P CB 0.027 31.723 31.700 -0.008 0.000 1.015 77 K N 1.542 121.947 120.400 0.009 0.000 2.110 77 K HA 0.602 4.922 4.320 0.000 0.000 0.263 77 K C 0.760 177.370 176.600 0.017 0.000 0.975 77 K CA -0.340 55.954 56.287 0.011 0.000 0.895 77 K CB 1.124 33.629 32.500 0.009 0.000 1.060 77 K HN 0.403 nan 8.250 nan 0.000 0.448 78 G N 1.720 110.533 108.800 0.021 0.000 3.031 78 G HA2 -0.344 3.616 3.960 0.000 0.000 0.289 78 G HA3 -0.344 3.616 3.960 0.000 0.000 0.289 78 G C 0.123 175.048 174.900 0.041 0.000 1.393 78 G CA 0.040 45.156 45.100 0.027 0.000 1.010 78 G HN 1.091 nan 8.290 nan 0.000 0.579 79 A N -0.163 122.687 122.820 0.050 0.000 2.287 79 A HA 0.738 5.058 4.320 0.000 0.000 0.273 79 A C 1.388 179.019 177.584 0.078 0.000 1.091 79 A CA 1.531 53.618 52.037 0.084 0.000 0.817 79 A CB 0.806 19.857 19.000 0.085 0.000 1.069 79 A HN 1.956 nan 8.150 nan 0.000 0.492 80 T N -2.571 112.055 114.554 0.120 0.000 2.989 80 T HA 0.195 4.545 4.350 0.000 0.000 0.250 80 T C 1.097 175.811 174.700 0.023 0.000 0.981 80 T CA 0.436 62.544 62.100 0.013 0.000 0.980 80 T CB -0.416 68.381 68.868 -0.119 0.000 1.133 80 T HN 0.551 nan 8.240 nan 0.000 0.489 81 Y N 2.392 122.694 120.300 0.003 0.000 2.976 81 Y HA 0.485 5.035 4.550 0.000 0.000 0.214 81 Y C 2.221 178.123 175.900 0.003 0.000 0.927 81 Y CA 0.389 58.492 58.100 0.003 0.000 1.000 81 Y CB -0.807 37.655 38.460 0.003 0.000 1.069 81 Y HN 0.498 nan 8.280 nan 0.000 0.462 82 G N 0.205 109.126 108.800 0.202 0.000 2.498 82 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 82 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 82 G C -0.804 174.145 174.900 0.082 0.000 1.170 82 G CA -0.328 44.829 45.100 0.094 0.000 0.944 82 G HN 0.301 nan 8.290 nan 0.000 0.567 83 K N 2.674 123.108 120.400 0.056 0.000 2.267 83 K HA 0.403 4.723 4.320 0.000 0.000 0.282 83 K C -2.095 174.536 176.600 0.051 0.000 1.078 83 K CA -1.059 55.257 56.287 0.049 0.000 0.903 83 K CB 1.677 34.197 32.500 0.032 0.000 1.111 83 K HN 0.305 nan 8.250 nan 0.000 0.475 84 P HA 0.013 nan 4.420 nan 0.000 0.225 84 P C 0.365 177.681 177.300 0.026 0.000 1.813 84 P CA -0.074 63.050 63.100 0.040 0.000 1.013 84 P CB 0.541 32.266 31.700 0.041 0.000 1.961 85 T N 0.282 114.850 114.554 0.023 0.000 2.942 85 T HA -0.043 4.307 4.350 0.000 0.000 0.265 85 T C 0.594 175.302 174.700 0.013 0.000 1.062 85 T CA 0.937 63.049 62.100 0.019 0.000 1.139 85 T CB -0.294 68.585 68.868 0.019 0.000 0.883 85 T HN 0.291 nan 8.240 nan 0.000 0.468 86 N N 0.183 118.889 118.700 0.010 0.000 2.533 86 N HA 0.265 5.005 4.740 0.000 0.000 0.289 86 N C 0.517 176.027 175.510 0.000 0.000 1.103 86 N CA -0.491 52.561 53.050 0.004 0.000 0.877 86 N CB 1.256 39.744 38.487 0.001 0.000 1.419 86 N HN 0.287 nan 8.380 nan 0.000 0.517 87 Q N 1.917 121.713 119.800 -0.007 0.000 2.462 87 Q HA 0.316 4.656 4.340 0.000 0.000 0.224 87 Q C 0.779 176.767 176.000 -0.020 0.000 0.911 87 Q CA -0.366 55.426 55.803 -0.019 0.000 0.925 87 Q CB 0.452 29.170 28.738 -0.033 0.000 1.063 87 Q HN 0.379 nan 8.270 nan 0.000 0.572 88 G N 0.791 109.582 108.800 -0.014 0.000 2.448 88 G HA2 0.325 4.285 3.960 0.000 0.000 0.285 88 G HA3 0.325 4.285 3.960 0.000 0.000 0.285 88 G C 0.211 175.106 174.900 -0.007 0.000 1.176 88 G CA -0.451 44.642 45.100 -0.012 0.000 0.852 88 G HN 0.073 nan 8.290 nan 0.000 0.530 89 V N 1.021 120.931 119.914 -0.006 0.000 2.649 89 V HA 0.050 4.170 4.120 0.000 0.000 0.248 89 V C 0.672 176.768 176.094 0.002 0.000 1.054 89 V CA 0.801 63.100 62.300 -0.002 0.000 1.073 89 V CB -0.164 31.658 31.823 -0.001 0.000 0.699 89 V HN 0.580 nan 8.190 nan 0.000 0.463 90 N N 1.119 119.822 118.700 0.004 0.000 3.228 90 N HA 0.199 4.939 4.740 0.000 0.000 0.289 90 N C 0.313 175.829 175.510 0.009 0.000 1.419 90 N CA -0.013 53.042 53.050 0.009 0.000 1.088 90 N CB 1.525 40.019 38.487 0.012 0.000 1.357 90 N HN 0.527 nan 8.380 nan 0.000 0.504 91 E N 0.674 120.879 120.200 0.007 0.000 2.551 91 E HA 0.227 4.577 4.350 0.000 0.000 0.286 91 E C 0.042 176.652 176.600 0.017 0.000 0.719 91 E CA 0.265 56.670 56.400 0.009 0.000 1.509 91 E CB 0.065 29.767 29.700 0.004 0.000 1.531 91 E HN 0.201 nan 8.360 nan 0.000 0.526 92 L N 1.027 122.263 121.223 0.020 0.000 2.476 92 L HA 0.195 4.535 4.340 0.000 0.000 0.255 92 L C 0.786 177.685 176.870 0.049 0.000 1.218 92 L CA 0.275 55.138 54.840 0.038 0.000 0.819 92 L CB 0.084 42.173 42.059 0.050 0.000 1.119 92 L HN 0.331 nan 8.230 nan 0.000 0.485 93 K N -0.893 119.550 120.400 0.073 0.000 2.512 93 K HA 0.578 4.898 4.320 0.000 0.000 0.272 93 K C -1.041 175.677 176.600 0.197 0.000 1.033 93 K CA -0.633 55.710 56.287 0.094 0.000 1.096 93 K CB 0.593 33.129 32.500 0.061 0.000 1.498 93 K HN 0.325 nan 8.250 nan 0.000 0.629 94 Y N -0.974 119.318 120.300 -0.013 0.000 2.958 94 Y HA 0.133 4.683 4.550 0.000 0.000 0.315 94 Y C 0.862 176.750 175.900 -0.021 0.000 1.541 94 Y CA -0.739 57.351 58.100 -0.017 0.000 1.087 94 Y CB 1.023 39.471 38.460 -0.019 0.000 1.593 94 Y HN 0.677 nan 8.280 nan 0.000 0.446 95 Q N 0.612 120.107 119.800 -0.509 0.000 2.046 95 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 95 Q C -0.082 175.823 176.000 -0.159 0.000 0.975 95 Q CA 1.174 56.744 55.803 -0.387 0.000 0.836 95 Q CB -0.095 28.316 28.738 -0.546 0.000 0.896 95 Q HN 0.316 nan 8.270 nan 0.000 0.428 96 R N 1.010 121.468 120.500 -0.071 0.000 2.543 96 R HA 0.179 4.519 4.340 0.000 0.000 0.277 96 R C 0.015 176.290 176.300 -0.041 0.000 1.074 96 R CA -0.205 55.873 56.100 -0.037 0.000 1.076 96 R CB 0.877 31.181 30.300 0.006 0.000 0.993 96 R HN 0.010 nan 8.270 nan 0.000 0.459 97 S N 1.293 116.948 115.700 -0.074 0.000 2.614 97 S HA 0.145 4.616 4.470 0.000 0.000 0.265 97 S C 1.319 175.828 174.600 -0.152 0.000 1.303 97 S CA -0.659 57.481 58.200 -0.100 0.000 1.000 97 S CB 0.568 63.698 63.200 -0.117 0.000 0.935 97 S HN 0.552 nan 8.310 nan 0.000 0.551 98 L N 2.700 123.816 121.223 -0.179 0.000 2.622 98 L HA 0.071 4.412 4.340 0.000 0.000 0.233 98 L C 2.382 178.832 176.870 -0.699 0.000 1.156 98 L CA 0.333 55.033 54.840 -0.234 0.000 0.866 98 L CB -0.360 41.707 42.059 0.012 0.000 0.980 98 L HN 0.641 nan 8.230 nan 0.000 0.448 99 R N 0.419 120.396 120.500 -0.871 0.000 2.073 99 R HA -0.142 4.198 4.340 0.000 0.000 0.234 99 R C 2.523 178.550 176.300 -0.455 0.000 1.134 99 R CA 1.521 57.062 56.100 -0.931 0.000 0.952 99 R CB -0.496 29.505 30.300 -0.498 0.000 0.850 99 R HN 0.346 nan 8.270 nan 0.000 0.433 100 A N 0.411 123.071 122.820 -0.267 0.000 1.933 100 A HA -0.153 4.167 4.320 0.000 0.000 0.218 100 A C 2.138 179.653 177.584 -0.115 0.000 1.175 100 A CA 1.933 53.885 52.037 -0.141 0.000 0.628 100 A CB -0.816 18.134 19.000 -0.084 0.000 0.814 100 A HN 0.313 nan 8.150 nan 0.000 0.444 101 T N 0.337 114.811 114.554 -0.133 0.000 2.708 101 T HA -0.048 4.302 4.350 0.000 0.000 0.266 101 T C 2.207 176.866 174.700 -0.068 0.000 1.037 101 T CA 1.672 63.723 62.100 -0.082 0.000 1.146 101 T CB -0.429 68.399 68.868 -0.066 0.000 0.865 101 T HN 0.600 nan 8.240 nan 0.000 0.435 102 A N 1.348 124.110 122.820 -0.097 0.000 1.930 102 A HA -0.071 4.249 4.320 0.000 0.000 0.217 102 A C 2.194 179.766 177.584 -0.020 0.000 1.175 102 A CA 1.373 53.401 52.037 -0.016 0.000 0.627 102 A CB -0.436 18.597 19.000 0.055 0.000 0.815 102 A HN 0.551 nan 8.150 nan 0.000 0.443 103 E N -0.296 119.865 120.200 -0.065 0.000 2.107 103 E HA -0.133 4.217 4.350 0.000 0.000 0.191 103 E C 1.671 178.253 176.600 -0.029 0.000 0.982 103 E CA 1.154 57.525 56.400 -0.048 0.000 0.809 103 E CB -0.068 29.594 29.700 -0.063 0.000 0.756 103 E HN 0.690 nan 8.360 nan 0.000 0.459 104 E N 0.104 120.294 120.200 -0.017 0.000 2.442 104 E HA 0.014 4.364 4.350 0.000 0.000 0.195 104 E C 1.875 178.479 176.600 0.007 0.000 1.030 104 E CA -0.086 56.321 56.400 0.011 0.000 0.869 104 E CB 0.313 30.031 29.700 0.030 0.000 0.857 104 E HN 0.066 nan 8.360 nan 0.000 0.505 105 R N 0.633 121.130 120.500 -0.004 0.000 2.090 105 R HA -0.034 4.306 4.340 0.000 0.000 0.228 105 R C 2.260 178.555 176.300 -0.009 0.000 1.110 105 R CA 0.598 56.697 56.100 -0.001 0.000 0.973 105 R CB -0.619 29.684 30.300 0.005 0.000 0.869 105 R HN 0.109 nan 8.270 nan 0.000 0.440 106 V N 0.332 120.232 119.914 -0.023 0.000 2.788 106 V HA 0.045 4.165 4.120 0.000 0.000 0.251 106 V C 1.944 177.978 176.094 -0.101 0.000 1.068 106 V CA 1.688 63.942 62.300 -0.077 0.000 1.090 106 V CB -0.032 31.737 31.823 -0.091 0.000 0.710 106 V HN 0.383 nan 8.190 nan 0.000 0.467 107 G N -0.236 108.526 108.800 -0.062 0.000 2.403 107 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 107 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 107 G C 1.686 176.571 174.900 -0.026 0.000 1.154 107 G CA 0.411 45.467 45.100 -0.073 0.000 0.784 107 G HN 0.485 nan 8.290 nan 0.000 0.538 108 R N -0.695 119.829 120.500 0.041 0.000 2.280 108 R HA 0.250 4.590 4.340 0.000 0.000 0.195 108 R C 2.468 178.779 176.300 0.018 0.000 0.935 108 R CA -0.375 55.773 56.100 0.080 0.000 1.033 108 R CB 0.052 30.404 30.300 0.087 0.000 0.964 108 R HN 0.064 nan 8.270 nan 0.000 0.489 109 R N 1.154 121.642 120.500 -0.019 0.000 2.052 109 R HA 0.121 4.461 4.340 0.000 0.000 0.226 109 R C 0.552 176.817 176.300 -0.058 0.000 1.145 109 R CA 0.988 57.067 56.100 -0.035 0.000 0.952 109 R CB -0.223 30.051 30.300 -0.045 0.000 0.847 109 R HN 0.021 nan 8.270 nan 0.000 0.431 110 A N 0.639 123.395 122.820 -0.106 0.000 2.621 110 A HA 0.501 4.821 4.320 0.000 0.000 0.329 110 A C 0.889 178.411 177.584 -0.103 0.000 1.458 110 A CA 0.310 52.272 52.037 -0.126 0.000 1.052 110 A CB 0.499 19.365 19.000 -0.224 0.000 1.142 110 A HN 0.372 nan 8.150 nan 0.000 0.523 111 A N 2.811 125.596 122.820 -0.059 0.000 1.968 111 A HA -0.110 4.210 4.320 0.000 0.000 0.217 111 A C 1.931 179.475 177.584 -0.067 0.000 1.169 111 A CA 1.572 53.584 52.037 -0.042 0.000 0.638 111 A CB -0.477 18.530 19.000 0.012 0.000 0.812 111 A HN 0.830 nan 8.150 nan 0.000 0.446 112 N N 0.706 119.373 118.700 -0.055 0.000 2.120 112 N HA -0.076 4.664 4.740 0.000 0.000 0.188 112 N C 0.494 175.964 175.510 -0.065 0.000 1.024 112 N CA 0.865 53.888 53.050 -0.046 0.000 0.852 112 N CB -0.922 37.547 38.487 -0.030 0.000 1.003 112 N HN 0.428 nan 8.380 nan 0.000 0.424 113 L N 1.328 122.498 121.223 -0.089 0.000 2.361 113 L HA 0.248 4.588 4.340 0.000 0.000 0.278 113 L C 0.554 177.345 176.870 -0.132 0.000 1.113 113 L CA -0.316 54.464 54.840 -0.101 0.000 0.849 113 L CB 0.549 42.533 42.059 -0.124 0.000 1.155 113 L HN 0.097 nan 8.230 nan 0.000 0.452 114 R N 2.230 122.656 120.500 -0.123 0.000 2.573 114 R HA 0.546 4.886 4.340 0.000 0.000 0.272 114 R C -0.811 175.416 176.300 -0.122 0.000 1.009 114 R CA -0.987 55.031 56.100 -0.137 0.000 1.059 114 R CB 1.775 32.015 30.300 -0.100 0.000 1.112 114 R HN 0.282 nan 8.270 nan 0.000 0.517 115 V N 3.486 123.339 119.914 -0.101 0.000 2.530 115 V HA 0.008 4.128 4.120 0.000 0.000 0.282 115 V C 0.630 176.714 176.094 -0.017 0.000 1.048 115 V CA 0.099 62.362 62.300 -0.062 0.000 0.997 115 V CB 1.072 32.868 31.823 -0.044 0.000 0.987 115 V HN 0.617 nan 8.190 nan 0.000 0.477 116 L N 4.690 125.899 121.223 -0.023 0.000 2.496 116 L HA 0.569 4.909 4.340 0.000 0.000 0.189 116 L C 0.514 177.427 176.870 0.070 0.000 1.308 116 L CA 1.124 55.989 54.840 0.041 0.000 0.912 116 L CB 0.050 42.102 42.059 -0.012 0.000 1.148 116 L HN 0.775 nan 8.230 nan 0.000 0.537 117 N N -2.259 116.471 118.700 0.050 0.000 3.116 117 N HA 0.443 5.183 4.740 0.000 0.000 0.244 117 N C -1.714 173.814 175.510 0.030 0.000 1.485 117 N CA -0.223 52.861 53.050 0.058 0.000 0.884 117 N CB 1.584 40.135 38.487 0.106 0.000 1.415 117 N HN 0.290 nan 8.380 nan 0.000 0.524 118 S N -0.533 115.190 115.700 0.038 0.000 2.704 118 S HA 0.818 5.288 4.470 0.000 0.000 0.296 118 S C -1.609 173.077 174.600 0.145 0.000 1.138 118 S CA -0.493 57.696 58.200 -0.017 0.000 0.875 118 S CB 1.339 64.534 63.200 -0.007 0.000 1.151 118 S HN 0.531 nan 8.310 nan 0.000 0.500 119 Y N -1.792 118.660 120.300 0.254 0.000 2.638 119 Y HA 0.766 5.316 4.550 0.000 0.000 0.335 119 Y C -1.612 174.540 175.900 0.419 0.000 1.155 119 Y CA -1.572 56.708 58.100 0.300 0.000 1.046 119 Y CB 0.327 38.899 38.460 0.186 0.000 1.303 119 Y HN 0.719 nan 8.280 nan 0.000 0.460 120 W N 2.680 124.196 121.300 0.360 0.000 2.376 120 W HA 0.575 5.235 4.660 0.000 0.000 0.322 120 W C -0.176 176.382 176.519 0.065 0.000 1.160 120 W CA -1.021 56.301 57.345 -0.039 0.000 1.218 120 W CB 1.877 31.245 29.460 -0.153 0.000 1.205 120 W HN 0.593 nan 8.180 nan 0.000 0.559 121 V N 3.120 122.842 119.914 -0.320 0.000 2.854 121 V HA 0.408 4.528 4.120 0.000 0.000 0.366 121 V C 0.125 175.814 176.094 -0.675 0.000 1.322 121 V CA -0.218 61.895 62.300 -0.312 0.000 1.243 121 V CB -1.398 30.361 31.823 -0.107 0.000 1.337 121 V HN 0.947 nan 8.190 nan 0.000 0.585 122 N N 0.973 118.736 118.700 -1.561 0.000 5.833 122 N HA -0.190 4.550 4.740 0.000 0.000 0.357 122 N C -0.207 174.713 175.510 -0.983 0.000 0.922 122 N CA 1.519 53.569 53.050 -1.665 0.000 1.099 122 N CB -0.346 37.691 38.487 -0.749 0.000 0.862 122 N HN 0.990 nan 8.380 nan 0.000 0.427 123 Q N -0.766 118.808 119.800 -0.377 0.000 2.832 123 Q HA 0.584 4.924 4.340 0.000 0.000 0.329 123 Q C -2.018 174.035 176.000 0.089 0.000 0.816 123 Q CA -0.703 55.073 55.803 -0.045 0.000 0.804 123 Q CB 1.498 30.265 28.738 0.049 0.000 1.376 123 Q HN 0.668 nan 8.270 nan 0.000 0.503 124 D N -0.770 119.721 120.400 0.151 0.000 2.958 124 D HA 0.254 4.894 4.640 0.000 0.000 0.306 124 D C 0.034 176.371 176.300 0.062 0.000 1.226 124 D CA -0.317 53.752 54.000 0.115 0.000 1.032 124 D CB 0.592 41.483 40.800 0.152 0.000 1.400 124 D HN 0.385 nan 8.370 nan 0.000 0.587 125 S N -1.752 113.968 115.700 0.034 0.000 2.527 125 S HA 0.013 4.484 4.470 0.000 0.000 0.222 125 S C 1.220 175.771 174.600 -0.081 0.000 0.985 125 S CA 1.313 59.508 58.200 -0.009 0.000 0.921 125 S CB -0.594 62.603 63.200 -0.005 0.000 0.772 125 S HN 0.510 nan 8.310 nan 0.000 0.529 126 T N 0.291 114.785 114.554 -0.100 0.000 2.706 126 T HA 0.191 4.541 4.350 0.000 0.000 0.255 126 T C 0.019 174.329 174.700 -0.650 0.000 1.048 126 T CA 0.997 62.904 62.100 -0.321 0.000 1.153 126 T CB -0.144 68.632 68.868 -0.153 0.000 0.865 126 T HN 0.428 nan 8.240 nan 0.000 0.414 127 Y N -0.455 119.828 120.300 -0.028 0.000 2.689 127 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 127 Y C -0.413 175.142 175.900 -0.575 0.000 1.190 127 Y CA -1.612 56.343 58.100 -0.242 0.000 1.063 127 Y CB 1.543 39.845 38.460 -0.264 0.000 1.294 127 Y HN -0.278 nan 8.280 nan 0.000 0.466 128 K N 0.835 121.087 120.400 -0.246 0.000 2.118 128 K HA 0.444 4.764 4.320 0.000 0.000 0.264 128 K C -1.870 174.280 176.600 -0.751 0.000 1.000 128 K CA -0.606 55.491 56.287 -0.317 0.000 0.929 128 K CB 0.809 33.377 32.500 0.113 0.000 1.021 128 K HN 0.430 nan 8.250 nan 0.000 0.463 129 Y N 0.918 121.114 120.300 -0.173 0.000 2.391 129 Y HA 0.392 4.942 4.550 0.000 0.000 0.341 129 Y C -0.717 174.941 175.900 -0.403 0.000 0.965 129 Y CA -0.865 57.078 58.100 -0.262 0.000 1.067 129 Y CB 1.095 39.295 38.460 -0.434 0.000 1.199 129 Y HN 0.359 nan 8.280 nan 0.000 0.450 130 F N 0.984 120.993 119.950 0.099 0.000 2.532 130 F HA 0.460 4.987 4.527 0.000 0.000 0.321 130 F C 0.004 175.764 175.800 -0.067 0.000 1.089 130 F CA -1.121 56.915 58.000 0.061 0.000 0.926 130 F CB 1.813 40.850 39.000 0.063 0.000 1.168 130 F HN 0.355 nan 8.300 nan 0.000 0.459 131 E N 2.206 122.364 120.200 -0.070 0.000 2.081 131 E HA 0.400 4.750 4.350 0.000 0.000 0.281 131 E C -1.121 175.292 176.600 -0.312 0.000 0.986 131 E CA -0.556 55.703 56.400 -0.236 0.000 0.796 131 E CB 1.716 31.194 29.700 -0.371 0.000 1.085 131 E HN 0.271 nan 8.360 nan 0.000 0.398 132 V N 5.620 125.466 119.914 -0.112 0.000 2.432 132 V HA 0.238 4.358 4.120 0.000 0.000 0.275 132 V C 0.340 176.388 176.094 -0.076 0.000 1.043 132 V CA -0.465 61.787 62.300 -0.079 0.000 0.925 132 V CB 0.747 32.564 31.823 -0.010 0.000 0.985 132 V HN 0.592 nan 8.190 nan 0.000 0.466 133 I N 6.176 126.690 120.570 -0.093 0.000 2.371 133 I HA 0.343 4.513 4.170 0.000 0.000 0.290 133 I C -0.532 175.526 176.117 -0.097 0.000 1.028 133 I CA -0.143 61.114 61.300 -0.073 0.000 1.345 133 I CB 1.041 39.015 38.000 -0.043 0.000 1.407 133 I HN 0.387 nan 8.210 nan 0.000 0.501 134 L N 7.295 128.456 121.223 -0.104 0.000 2.342 134 L HA 0.614 4.954 4.340 0.000 0.000 0.271 134 L C 0.057 176.755 176.870 -0.287 0.000 1.008 134 L CA -0.669 54.082 54.840 -0.148 0.000 0.818 134 L CB 1.848 43.855 42.059 -0.088 0.000 1.296 134 L HN 0.406 nan 8.230 nan 0.000 0.427 135 V N -2.086 117.638 119.914 -0.316 0.000 3.193 135 V HA 0.762 4.882 4.120 0.000 0.000 0.320 135 V C -1.101 174.945 176.094 -0.080 0.000 1.112 135 V CA -0.604 61.478 62.300 -0.363 0.000 1.026 135 V CB 1.966 33.566 31.823 -0.373 0.000 1.128 135 V HN 0.772 nan 8.190 nan 0.000 0.452 136 D N 0.216 120.665 120.400 0.081 0.000 2.646 136 D HA 0.622 5.262 4.640 0.000 0.000 0.245 136 D C -2.118 174.228 176.300 0.077 0.000 1.099 136 D CA -1.880 52.173 54.000 0.087 0.000 0.849 136 D CB 2.677 43.566 40.800 0.149 0.000 1.448 136 D HN 0.420 nan 8.370 nan 0.000 0.489 137 P HA -0.017 nan 4.420 nan 0.000 0.251 137 P C 0.725 178.043 177.300 0.029 0.000 1.223 137 P CA 0.484 63.593 63.100 0.015 0.000 0.796 137 P CB 0.579 32.282 31.700 0.005 0.000 1.068 138 Q N -0.323 119.509 119.800 0.053 0.000 2.200 138 Q HA -0.049 4.291 4.340 0.000 0.000 0.197 138 Q C 0.976 177.027 176.000 0.085 0.000 0.953 138 Q CA 0.069 55.902 55.803 0.050 0.000 0.851 138 Q CB -0.426 28.334 28.738 0.036 0.000 0.938 138 Q HN 0.280 nan 8.270 nan 0.000 0.488 139 H N 1.683 120.744 119.070 -0.016 0.000 3.232 139 H HA -0.075 4.481 4.556 0.000 0.000 0.276 139 H C -0.691 174.602 175.328 -0.059 0.000 0.882 139 H CA 0.174 56.201 56.048 -0.035 0.000 1.415 139 H CB 0.407 30.159 29.762 -0.018 0.000 1.405 139 H HN 0.132 nan 8.280 nan 0.000 0.543 140 K N 3.435 123.901 120.400 0.109 0.000 2.267 140 K HA 0.572 4.893 4.320 0.000 0.000 0.236 140 K C 0.855 177.397 176.600 -0.096 0.000 1.030 140 K CA -0.228 56.043 56.287 -0.026 0.000 0.930 140 K CB 1.506 34.007 32.500 0.002 0.000 1.182 140 K HN 0.731 nan 8.250 nan 0.000 0.474 141 A N -0.070 122.684 122.820 -0.110 0.000 2.079 141 A HA -0.242 4.079 4.320 0.000 0.000 0.230 141 A C 1.471 178.930 177.584 -0.207 0.000 0.537 141 A CA 1.490 53.441 52.037 -0.144 0.000 1.134 141 A CB -1.953 16.964 19.000 -0.138 0.000 1.423 141 A HN 0.578 nan 8.150 nan 0.000 0.706 142 I N 0.110 120.453 120.570 -0.378 0.000 2.252 142 I HA -0.149 4.022 4.170 0.000 0.000 0.245 142 I C 2.467 178.498 176.117 -0.144 0.000 1.102 142 I CA 2.194 63.278 61.300 -0.360 0.000 1.385 142 I CB -1.265 36.270 38.000 -0.775 0.000 1.064 142 I HN 0.526 nan 8.210 nan 0.000 0.414 143 R N 0.224 120.640 120.500 -0.141 0.000 2.189 143 R HA -0.015 4.325 4.340 0.000 0.000 0.218 143 R C 2.180 178.443 176.300 -0.062 0.000 1.074 143 R CA 0.489 56.539 56.100 -0.083 0.000 0.991 143 R CB -0.025 30.241 30.300 -0.057 0.000 0.883 143 R HN 0.369 nan 8.270 nan 0.000 0.457 144 R N 0.067 120.526 120.500 -0.068 0.000 2.240 144 R HA 0.011 4.351 4.340 0.000 0.000 0.203 144 R C 0.176 176.445 176.300 -0.052 0.000 1.011 144 R CA 0.210 56.279 56.100 -0.051 0.000 1.007 144 R CB 0.058 30.328 30.300 -0.049 0.000 0.911 144 R HN 0.042 nan 8.270 nan 0.000 0.468 145 D N -0.231 120.131 120.400 -0.063 0.000 2.256 145 D HA 0.173 4.813 4.640 0.000 0.000 0.250 145 D C 0.562 176.813 176.300 -0.082 0.000 1.093 145 D CA -0.146 53.809 54.000 -0.075 0.000 0.882 145 D CB 1.644 42.404 40.800 -0.068 0.000 1.185 145 D HN 0.044 nan 8.370 nan 0.000 0.437 146 A N 4.532 127.307 122.820 -0.075 0.000 2.016 146 A HA -0.084 4.236 4.320 0.000 0.000 0.217 146 A C 2.039 179.620 177.584 -0.005 0.000 1.162 146 A CA 0.825 52.849 52.037 -0.022 0.000 0.662 146 A CB -0.249 18.749 19.000 -0.004 0.000 0.812 146 A HN 0.666 nan 8.150 nan 0.000 0.450 147 R N -1.809 118.586 120.500 -0.174 0.000 2.193 147 R HA -0.135 4.205 4.340 0.000 0.000 0.229 147 R C -0.114 175.960 176.300 -0.376 0.000 1.110 147 R CA 1.353 57.274 56.100 -0.299 0.000 0.988 147 R CB -0.101 29.761 30.300 -0.730 0.000 0.871 147 R HN 0.603 nan 8.270 nan 0.000 0.458 148 Y N -1.698 118.514 120.300 -0.147 0.000 2.742 148 Y HA 0.235 4.785 4.550 0.000 0.000 0.248 148 Y C 0.556 176.104 175.900 -0.586 0.000 1.132 148 Y CA -0.844 56.965 58.100 -0.486 0.000 1.142 148 Y CB -0.227 38.106 38.460 -0.211 0.000 1.222 148 Y HN 0.017 nan 8.280 nan 0.000 0.575 149 N N 0.923 119.390 118.700 -0.389 0.000 2.132 149 N HA -0.126 4.614 4.740 0.000 0.000 0.187 149 N C 1.963 177.297 175.510 -0.293 0.000 1.038 149 N CA 2.064 54.984 53.050 -0.216 0.000 0.846 149 N CB -0.208 38.257 38.487 -0.037 0.000 1.012 149 N HN 0.420 nan 8.380 nan 0.000 0.429 150 W N 0.654 121.896 121.300 -0.097 0.000 2.305 150 W HA -0.160 4.500 4.660 0.000 0.000 0.308 150 W C 1.812 178.141 176.519 -0.317 0.000 1.226 150 W CA 0.301 57.482 57.345 -0.273 0.000 1.253 150 W CB -1.390 27.774 29.460 -0.494 0.000 1.146 150 W HN 0.116 nan 8.180 nan 0.000 0.507 151 I N 0.884 120.881 120.570 -0.954 0.000 2.614 151 I HA -0.233 3.937 4.170 0.000 0.000 0.258 151 I C 1.991 177.988 176.117 -0.199 0.000 1.189 151 I CA 1.367 62.322 61.300 -0.576 0.000 1.462 151 I CB -0.109 37.337 38.000 -0.922 0.000 1.092 151 I HN -0.050 nan 8.210 nan 0.000 0.442 152 C N 0.270 119.454 119.300 -0.193 0.000 2.485 152 C HA 0.055 4.515 4.460 0.000 0.000 0.277 152 C C 0.988 175.982 174.990 0.007 0.000 1.376 152 C CA -0.365 58.610 59.018 -0.072 0.000 1.759 152 C CB -0.961 26.734 27.740 -0.075 0.000 1.970 152 C HN 0.389 nan 8.230 nan 0.000 0.509 153 D N 1.107 121.538 120.400 0.053 0.000 2.313 153 D HA 0.150 4.790 4.640 0.000 0.000 0.247 153 D C -1.710 174.691 176.300 0.167 0.000 1.094 153 D CA -0.913 53.154 54.000 0.111 0.000 0.925 153 D CB 0.737 41.619 40.800 0.137 0.000 1.188 153 D HN 0.031 nan 8.370 nan 0.000 0.430 154 P HA -0.059 nan 4.420 nan 0.000 0.225 154 P C 1.461 178.807 177.300 0.076 0.000 1.156 154 P CA 0.402 63.553 63.100 0.085 0.000 0.787 154 P CB 0.405 32.139 31.700 0.057 0.000 0.802 155 V N -0.451 119.497 119.914 0.057 0.000 2.515 155 V HA -0.199 3.922 4.120 0.000 0.000 0.250 155 V C 1.519 177.514 176.094 -0.164 0.000 1.058 155 V CA 1.554 63.802 62.300 -0.086 0.000 1.064 155 V CB -1.406 30.303 31.823 -0.190 0.000 0.675 155 V HN 0.329 nan 8.190 nan 0.000 0.461 156 H N 0.643 119.783 119.070 0.116 0.000 2.770 156 H HA 0.274 4.830 4.556 0.000 0.000 0.315 156 H C 0.393 175.773 175.328 0.086 0.000 1.127 156 H CA -0.087 56.047 56.048 0.143 0.000 1.155 156 H CB -0.140 29.770 29.762 0.247 0.000 1.397 156 H HN 0.476 nan 8.280 nan 0.000 0.538 157 K N 0.341 120.810 120.400 0.115 0.000 2.144 157 K HA 0.090 4.410 4.320 0.000 0.000 0.270 157 K C -0.084 176.582 176.600 0.109 0.000 1.005 157 K CA -0.666 55.662 56.287 0.069 0.000 0.932 157 K CB 0.790 33.347 32.500 0.096 0.000 1.021 157 K HN 0.380 nan 8.250 nan 0.000 0.462 158 H N 0.902 119.994 119.070 0.036 0.000 2.385 158 H HA -0.165 4.392 4.556 0.000 0.000 0.319 158 H C 0.534 175.883 175.328 0.035 0.000 0.985 158 H CA 0.361 56.423 56.048 0.024 0.000 1.067 158 H CB -0.965 28.801 29.762 0.007 0.000 1.610 158 H HN 0.530 nan 8.280 nan 0.000 0.361 159 R N 0.586 121.155 120.500 0.114 0.000 2.189 159 R HA -0.131 4.209 4.340 0.000 0.000 0.223 159 R C 2.035 178.389 176.300 0.090 0.000 1.092 159 R CA 1.346 57.518 56.100 0.121 0.000 0.989 159 R CB 0.122 30.519 30.300 0.160 0.000 0.876 159 R HN 0.403 nan 8.270 nan 0.000 0.457 160 E N 0.910 121.159 120.200 0.081 0.000 2.112 160 E HA -0.019 4.331 4.350 0.000 0.000 0.190 160 E C 1.777 178.411 176.600 0.057 0.000 0.979 160 E CA 1.226 57.660 56.400 0.056 0.000 0.814 160 E CB -0.046 29.679 29.700 0.041 0.000 0.762 160 E HN 0.254 nan 8.360 nan 0.000 0.460 161 A N 0.831 123.704 122.820 0.089 0.000 1.902 161 A HA -0.144 4.176 4.320 0.000 0.000 0.217 161 A C 1.963 179.561 177.584 0.023 0.000 1.181 161 A CA 1.416 53.484 52.037 0.051 0.000 0.623 161 A CB -0.260 18.759 19.000 0.032 0.000 0.818 161 A HN 0.137 nan 8.150 nan 0.000 0.443 162 R N -1.591 118.927 120.500 0.030 0.000 1.357 162 R HA 0.418 4.758 4.340 0.000 0.000 0.099 162 R C 0.540 176.846 176.300 0.009 0.000 1.519 162 R CA 0.474 56.580 56.100 0.010 0.000 1.981 162 R CB -0.259 30.044 30.300 0.005 0.000 1.068 162 R HN 0.373 nan 8.270 nan 0.000 0.638 163 G N 0.252 109.058 108.800 0.011 0.000 3.594 163 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 163 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 163 G C -0.239 174.672 174.900 0.018 0.000 1.576 163 G CA -0.396 44.709 45.100 0.009 0.000 0.661 163 G HN 0.193 nan 8.290 nan 0.000 0.452 164 L N -0.027 121.218 121.223 0.038 0.000 2.663 164 L HA 0.243 4.583 4.340 0.000 0.000 0.218 164 L C 1.295 178.195 176.870 0.049 0.000 1.043 164 L CA 0.184 55.055 54.840 0.051 0.000 0.876 164 L CB 0.068 42.191 42.059 0.107 0.000 1.263 164 L HN 0.261 nan 8.230 nan 0.000 0.486 165 T N 0.691 115.282 114.554 0.062 0.000 2.903 165 T HA 0.114 4.464 4.350 0.000 0.000 0.314 165 T C 1.337 176.053 174.700 0.027 0.000 1.078 165 T CA 0.419 62.552 62.100 0.055 0.000 1.114 165 T CB 1.686 70.583 68.868 0.048 0.000 0.987 165 T HN 0.282 nan 8.240 nan 0.000 0.548 166 A N 2.672 125.508 122.820 0.026 0.000 1.986 166 A HA -0.157 4.163 4.320 0.000 0.000 0.220 166 A C 2.378 179.960 177.584 -0.005 0.000 1.171 166 A CA 2.252 54.296 52.037 0.012 0.000 0.640 166 A CB -1.224 17.791 19.000 0.025 0.000 0.811 166 A HN 0.854 nan 8.150 nan 0.000 0.451 167 T N -0.754 113.791 114.554 -0.015 0.000 2.851 167 T HA 0.064 4.414 4.350 0.000 0.000 0.262 167 T C 1.869 176.550 174.700 -0.032 0.000 1.043 167 T CA 1.101 63.178 62.100 -0.038 0.000 1.140 167 T CB -0.432 68.394 68.868 -0.069 0.000 0.872 167 T HN 0.552 nan 8.240 nan 0.000 0.446 168 G N 1.201 109.991 108.800 -0.016 0.000 2.744 168 G HA2 -0.041 3.919 3.960 0.000 0.000 0.211 168 G HA3 -0.041 3.919 3.960 0.000 0.000 0.211 168 G C 1.477 176.370 174.900 -0.011 0.000 1.143 168 G CA 0.068 45.162 45.100 -0.011 0.000 0.788 168 G HN 0.409 nan 8.290 nan 0.000 0.534 169 K N 0.435 120.829 120.400 -0.009 0.000 2.148 169 K HA -0.010 4.310 4.320 0.000 0.000 0.204 169 K C 1.593 178.185 176.600 -0.013 0.000 1.050 169 K CA 0.660 56.944 56.287 -0.005 0.000 0.942 169 K CB 0.057 32.555 32.500 -0.003 0.000 0.724 169 K HN 0.049 nan 8.250 nan 0.000 0.446 170 K N 0.499 120.882 120.400 -0.028 0.000 2.522 170 K HA 0.099 4.419 4.320 0.000 0.000 0.194 170 K C 1.035 177.591 176.600 -0.072 0.000 1.026 170 K CA 0.358 56.619 56.287 -0.044 0.000 1.119 170 K CB 0.666 33.136 32.500 -0.050 0.000 0.856 170 K HN -0.039 nan 8.250 nan 0.000 0.513 171 S N 0.128 115.790 115.700 -0.064 0.000 2.511 171 S HA 0.180 4.650 4.470 0.000 0.000 0.214 171 S C 1.510 176.060 174.600 -0.084 0.000 0.997 171 S CA -0.004 58.144 58.200 -0.086 0.000 0.908 171 S CB 0.576 63.747 63.200 -0.049 0.000 0.803 171 S HN 0.288 nan 8.310 nan 0.000 0.504 172 R N 0.570 121.036 120.500 -0.056 0.000 1.933 172 R HA 0.445 4.785 4.340 0.000 0.000 0.167 172 R C 0.321 176.599 176.300 -0.037 0.000 1.823 172 R CA 0.549 56.618 56.100 -0.051 0.000 1.418 172 R CB 0.161 30.443 30.300 -0.031 0.000 1.174 172 R HN 0.228 nan 8.270 nan 0.000 0.476 173 G N 1.441 110.247 108.800 0.009 0.000 3.247 173 G HA2 0.246 4.206 3.960 0.000 0.000 0.243 173 G HA3 0.246 4.206 3.960 0.000 0.000 0.243 173 G C -0.998 174.007 174.900 0.176 0.000 3.838 173 G CA -0.662 44.473 45.100 0.058 0.000 0.438 173 G HN 0.101 nan 8.290 nan 0.000 0.304 174 I N 1.637 122.289 120.570 0.136 0.000 2.503 174 I HA 0.435 4.605 4.170 0.000 0.000 0.282 174 I C -0.726 175.392 176.117 0.001 0.000 1.059 174 I CA -0.744 60.638 61.300 0.136 0.000 1.081 174 I CB 2.254 40.294 38.000 0.067 0.000 1.210 174 I HN 0.307 nan 8.210 nan 0.000 0.450 175 N N 4.033 122.685 118.700 -0.080 0.000 2.446 175 N HA 0.332 5.072 4.740 0.000 0.000 0.272 175 N C -1.284 173.981 175.510 -0.407 0.000 1.127 175 N CA -0.759 52.181 53.050 -0.184 0.000 0.896 175 N CB 2.053 40.493 38.487 -0.078 0.000 1.658 175 N HN 0.283 nan 8.380 nan 0.000 0.483 176 K N 1.485 121.611 120.400 -0.457 0.000 2.276 176 K HA 0.754 5.074 4.320 0.000 0.000 0.285 176 K C -0.064 176.398 176.600 -0.230 0.000 1.062 176 K CA 0.174 56.126 56.287 -0.558 0.000 0.918 176 K CB 0.596 32.844 32.500 -0.421 0.000 1.055 176 K HN 0.682 nan 8.250 nan 0.000 0.477 177 G N 1.860 110.593 108.800 -0.111 0.000 2.435 177 G HA2 -0.009 3.951 3.960 0.000 0.000 0.296 177 G HA3 -0.009 3.951 3.960 0.000 0.000 0.296 177 G C -0.478 174.496 174.900 0.123 0.000 1.240 177 G CA -0.322 44.793 45.100 0.025 0.000 0.872 177 G HN 0.618 nan 8.290 nan 0.000 0.480 178 H N 0.328 119.429 119.070 0.053 0.000 2.260 178 H HA 0.203 4.759 4.556 0.000 0.000 0.304 178 H C 1.158 176.540 175.328 0.090 0.000 1.059 178 H CA 1.812 57.897 56.048 0.061 0.000 1.305 178 H CB 0.272 30.055 29.762 0.036 0.000 1.388 178 H HN 0.152 nan 8.280 nan 0.000 0.496 179 K N 0.658 121.065 120.400 0.011 0.000 2.502 179 K HA -0.005 4.315 4.320 0.000 0.000 0.244 179 K C -0.487 176.162 176.600 0.081 0.000 1.249 179 K CA -0.177 56.085 56.287 -0.041 0.000 1.193 179 K CB -0.972 31.541 32.500 0.022 0.000 1.674 179 K HN 0.317 nan 8.250 nan 0.000 0.302 180 F N 1.349 121.249 119.950 -0.084 0.000 2.706 180 F HA 0.191 4.718 4.527 0.000 0.000 0.308 180 F C 1.046 176.810 175.800 -0.061 0.000 1.095 180 F CA -0.119 57.848 58.000 -0.055 0.000 1.244 180 F CB 0.363 39.339 39.000 -0.039 0.000 1.063 180 F HN 0.241 nan 8.300 nan 0.000 0.582 181 N N 0.975 119.578 118.700 -0.162 0.000 2.106 181 N HA -0.148 4.592 4.740 0.000 0.000 0.188 181 N C 1.208 176.586 175.510 -0.220 0.000 1.029 181 N CA 1.818 54.746 53.050 -0.204 0.000 0.848 181 N CB -0.551 37.854 38.487 -0.137 0.000 1.007 181 N HN 0.385 nan 8.380 nan 0.000 0.423 182 N N -0.444 118.160 118.700 -0.160 0.000 2.148 182 N HA -0.054 4.686 4.740 0.000 0.000 0.186 182 N C 0.391 175.809 175.510 -0.154 0.000 1.031 182 N CA 1.277 54.254 53.050 -0.122 0.000 0.848 182 N CB -0.254 38.193 38.487 -0.067 0.000 1.005 182 N HN 0.218 nan 8.380 nan 0.000 0.427 183 T N -1.165 113.295 114.554 -0.157 0.000 4.098 183 T HA 0.333 4.683 4.350 0.000 0.000 0.291 183 T C 0.724 175.226 174.700 -0.330 0.000 1.440 183 T CA -0.301 61.711 62.100 -0.148 0.000 1.164 183 T CB 0.567 69.410 68.868 -0.041 0.000 1.313 183 T HN -0.009 nan 8.240 nan 0.000 0.951 184 K N 1.604 121.718 120.400 -0.476 0.000 2.102 184 K HA 0.496 4.817 4.320 0.000 0.000 0.206 184 K C 1.805 178.187 176.600 -0.364 0.000 1.031 184 K CA 0.812 56.613 56.287 -0.810 0.000 0.962 184 K CB -0.387 31.753 32.500 -0.600 0.000 0.811 184 K HN 0.490 nan 8.250 nan 0.000 0.453 185 A N 0.021 122.721 122.820 -0.200 0.000 3.802 185 A HA 0.479 4.799 4.320 0.000 0.000 0.184 185 A C 0.914 178.457 177.584 -0.069 0.000 1.893 185 A CA 0.257 52.236 52.037 -0.096 0.000 1.357 185 A CB -1.190 17.762 19.000 -0.080 0.000 1.178 185 A HN 0.389 nan 8.150 nan 0.000 0.371 186 G N -1.755 107.002 108.800 -0.072 0.000 2.477 186 G HA2 0.441 4.402 3.960 0.000 0.000 0.304 186 G HA3 0.441 4.402 3.960 0.000 0.000 0.304 186 G C 0.688 175.528 174.900 -0.100 0.000 1.175 186 G CA 0.129 45.181 45.100 -0.080 0.000 0.907 186 G HN 0.770 nan 8.290 nan 0.000 0.509 187 R N -0.248 120.182 120.500 -0.117 0.000 2.148 187 R HA 0.091 4.431 4.340 0.000 0.000 0.223 187 R C 1.849 178.033 176.300 -0.193 0.000 1.088 187 R CA 0.701 56.723 56.100 -0.130 0.000 0.985 187 R CB -0.002 30.222 30.300 -0.127 0.000 0.880 187 R HN 0.445 nan 8.270 nan 0.000 0.451 188 R N 0.294 120.623 120.500 -0.285 0.000 2.317 188 R HA 0.097 4.437 4.340 0.000 0.000 0.208 188 R C 1.019 177.137 176.300 -0.303 0.000 0.914 188 R CA 0.084 55.859 56.100 -0.541 0.000 1.060 188 R CB 0.328 30.216 30.300 -0.687 0.000 1.015 188 R HN 0.097 nan 8.270 nan 0.000 0.498 189 K N -0.746 119.587 120.400 -0.111 0.000 2.044 189 K HA -0.043 4.277 4.320 0.000 0.000 0.204 189 K C 1.841 178.490 176.600 0.081 0.000 1.049 189 K CA 1.399 57.689 56.287 0.005 0.000 0.945 189 K CB -0.536 31.947 32.500 -0.027 0.000 0.724 189 K HN -0.004 nan 8.250 nan 0.000 0.440 190 T N -1.070 113.506 114.554 0.037 0.000 2.985 190 T HA -0.118 4.232 4.350 0.000 0.000 0.266 190 T C -0.030 174.783 174.700 0.188 0.000 1.076 190 T CA 0.282 62.423 62.100 0.069 0.000 1.135 190 T CB -0.097 68.772 68.868 0.002 0.000 0.890 190 T HN 0.376 nan 8.240 nan 0.000 0.480 191 W N 1.855 123.139 121.300 -0.028 0.000 4.339 191 W HA -0.187 4.473 4.660 0.000 0.000 0.417 191 W C 0.142 176.652 176.519 -0.014 0.000 1.640 191 W CA 0.736 58.071 57.345 -0.017 0.000 0.806 191 W CB -1.826 27.626 29.460 -0.014 0.000 2.859 191 W HN 0.492 nan 8.180 nan 0.000 1.159 192 K N 0.914 121.345 120.400 0.051 0.000 3.244 192 K HA -0.240 4.081 4.320 0.000 0.000 0.270 192 K C 0.347 176.983 176.600 0.060 0.000 1.016 192 K CA 1.787 58.098 56.287 0.039 0.000 0.754 192 K CB -0.454 32.079 32.500 0.056 0.000 1.326 192 K HN 0.522 nan 8.250 nan 0.000 0.465 193 R N 0.000 120.525 120.500 0.041 0.000 2.786 193 R HA 0.000 4.340 4.340 0.000 0.000 0.208 193 R CA 0.000 56.118 56.100 0.030 0.000 0.921 193 R CB 0.000 30.323 30.300 0.039 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535