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 2b7d_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGXXXXXX XXXXXXXXXX XXXDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSVQAVIPS RTVNRKSTDS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.738 174.700 0.063 0.000 1.109 6 T CA 0.000 62.135 62.100 0.058 0.000 1.349 6 T CB 0.000 68.902 68.868 0.057 0.000 0.612 7 V N -0.951 119.018 119.914 0.092 0.000 2.914 7 V HA 1.045 5.166 4.120 0.002 0.000 0.314 7 V C -0.110 176.054 176.094 0.116 0.000 1.084 7 V CA -0.981 61.380 62.300 0.102 0.000 0.963 7 V CB 1.404 33.309 31.823 0.136 0.000 1.025 7 V HN 1.400 nan 8.190 nan 0.000 0.432 8 A N 3.026 125.890 122.820 0.074 0.000 2.286 8 A HA 0.925 5.246 4.320 0.002 0.000 0.286 8 A C 0.623 178.229 177.584 0.038 0.000 1.097 8 A CA -0.076 51.968 52.037 0.010 0.000 0.821 8 A CB 0.773 19.734 19.000 -0.065 0.000 1.076 8 A HN 2.295 nan 8.150 nan 0.000 0.490 9 A N 0.247 122.999 122.820 -0.113 0.000 2.332 9 A HA 0.658 4.980 4.320 0.002 0.000 0.258 9 A C -0.278 177.257 177.584 -0.083 0.000 1.087 9 A CA 0.076 51.981 52.037 -0.221 0.000 0.802 9 A CB -0.055 18.588 19.000 -0.595 0.000 1.042 9 A HN 1.637 nan 8.150 nan 0.000 0.489 10 Y N -1.987 118.293 120.300 -0.034 0.000 2.677 10 Y HA 0.585 5.136 4.550 0.002 0.000 0.334 10 Y C -0.010 175.893 175.900 0.006 0.000 1.154 10 Y CA -1.858 56.224 58.100 -0.031 0.000 1.070 10 Y CB 0.536 38.984 38.460 -0.019 0.000 1.294 10 Y HN 0.614 nan 8.280 nan 0.000 0.475 11 N N 0.356 119.192 118.700 0.226 0.000 2.705 11 N HA -0.174 4.568 4.740 0.002 0.000 0.255 11 N C -1.530 174.012 175.510 0.054 0.000 1.008 11 N CA 0.655 53.789 53.050 0.139 0.000 0.742 11 N CB -1.033 37.557 38.487 0.171 0.000 0.906 11 N HN 0.642 nan 8.380 nan 0.000 0.541 12 L N 0.562 121.800 121.223 0.025 0.000 2.361 12 L HA 0.275 4.616 4.340 0.002 0.000 0.278 12 L C 1.105 177.946 176.870 -0.047 0.000 1.113 12 L CA 0.715 55.535 54.840 -0.035 0.000 0.849 12 L CB 1.051 43.037 42.059 -0.121 0.000 1.155 12 L HN 0.067 nan 8.230 nan 0.000 0.452 13 T N 1.024 115.520 114.554 -0.095 0.000 2.916 13 T HA 0.503 4.854 4.350 0.002 0.000 0.292 13 T C -1.246 173.345 174.700 -0.182 0.000 1.055 13 T CA -0.464 61.607 62.100 -0.047 0.000 1.009 13 T CB 1.046 69.912 68.868 -0.004 0.000 1.118 13 T HN 0.293 nan 8.240 nan 0.000 0.497 14 W N 2.278 123.506 121.300 -0.121 0.000 2.417 14 W HA 0.531 5.192 4.660 0.001 0.000 0.315 14 W C -0.054 176.322 176.519 -0.238 0.000 1.045 14 W CA -0.841 56.333 57.345 -0.285 0.000 1.221 14 W CB 1.058 30.154 29.460 -0.607 0.000 1.309 14 W HN 0.059 nan 8.180 nan 0.000 0.453 15 K N 2.849 123.242 120.400 -0.012 0.000 2.307 15 K HA 0.590 4.911 4.320 0.002 0.000 0.263 15 K C -0.685 175.911 176.600 -0.008 0.000 0.973 15 K CA -0.635 55.647 56.287 -0.009 0.000 0.846 15 K CB 1.894 34.379 32.500 -0.026 0.000 1.100 15 K HN 0.325 nan 8.250 nan 0.000 0.438 16 S N 1.639 117.345 115.700 0.011 0.000 2.546 16 S HA 0.655 5.126 4.470 0.002 0.000 0.272 16 S C -1.370 173.248 174.600 0.030 0.000 1.140 16 S CA -0.401 57.824 58.200 0.043 0.000 0.920 16 S CB 1.162 64.411 63.200 0.083 0.000 1.083 16 S HN 0.458 nan 8.310 nan 0.000 0.476 17 T N 3.877 118.440 114.554 0.015 0.000 2.993 17 T HA 0.419 4.770 4.350 0.002 0.000 0.312 17 T C -0.321 174.369 174.700 -0.016 0.000 1.115 17 T CA -0.740 61.349 62.100 -0.018 0.000 1.027 17 T CB 1.247 70.114 68.868 -0.001 0.000 1.116 17 T HN 0.730 nan 8.240 nan 0.000 0.464 18 N N 1.022 119.683 118.700 -0.065 0.000 2.686 18 N HA -0.220 4.521 4.740 0.002 0.000 0.249 18 N C 0.044 175.678 175.510 0.206 0.000 1.082 18 N CA 0.908 53.980 53.050 0.038 0.000 0.725 18 N CB -1.299 37.254 38.487 0.110 0.000 1.009 18 N HN 0.780 nan 8.380 nan 0.000 0.545 19 F N -4.650 115.394 119.950 0.156 0.000 2.656 19 F HA -0.318 4.210 4.527 0.002 0.000 0.381 19 F C 0.957 176.849 175.800 0.154 0.000 0.603 19 F CA 1.131 59.233 58.000 0.170 0.000 1.335 19 F CB -1.329 37.757 39.000 0.143 0.000 1.836 19 F HN 0.082 nan 8.300 nan 0.000 0.290 20 K N 2.170 122.704 120.400 0.222 0.000 2.363 20 K HA 0.420 4.741 4.320 0.002 0.000 0.289 20 K C -0.341 176.344 176.600 0.143 0.000 1.063 20 K CA 0.550 56.936 56.287 0.164 0.000 0.967 20 K CB 0.520 33.081 32.500 0.101 0.000 0.987 20 K HN 0.124 nan 8.250 nan 0.000 0.473 21 T N 6.036 120.687 114.554 0.161 0.000 2.786 21 T HA 0.504 4.855 4.350 0.002 0.000 0.283 21 T C -0.236 174.518 174.700 0.089 0.000 0.992 21 T CA -0.628 61.557 62.100 0.141 0.000 0.954 21 T CB 0.327 69.346 68.868 0.252 0.000 0.934 21 T HN 0.429 nan 8.240 nan 0.000 0.440 22 I N 3.106 123.690 120.570 0.023 0.000 2.646 22 I HA 0.557 4.728 4.170 0.002 0.000 0.299 22 I C -0.973 175.058 176.117 -0.144 0.000 1.036 22 I CA -1.260 60.015 61.300 -0.041 0.000 1.074 22 I CB 2.279 40.255 38.000 -0.040 0.000 1.258 22 I HN 0.372 nan 8.210 nan 0.000 0.430 23 L N 4.529 125.625 121.223 -0.212 0.000 2.334 23 L HA 0.568 4.909 4.340 0.002 0.000 0.276 23 L C -0.810 176.002 176.870 -0.096 0.000 1.014 23 L CA 0.178 54.803 54.840 -0.359 0.000 0.815 23 L CB 1.606 43.335 42.059 -0.550 0.000 1.268 23 L HN 0.583 nan 8.230 nan 0.000 0.428 24 E N 3.059 123.210 120.200 -0.082 0.000 2.393 24 E HA 0.602 4.953 4.350 0.002 0.000 0.273 24 E C -1.855 174.765 176.600 0.034 0.000 0.918 24 E CA -0.580 55.729 56.400 -0.150 0.000 0.773 24 E CB 2.217 31.803 29.700 -0.189 0.000 1.275 24 E HN 0.659 nan 8.360 nan 0.000 0.451 25 W N 0.054 121.197 121.300 -0.262 0.000 2.871 25 W HA 0.592 5.254 4.660 0.003 0.000 0.416 25 W C -1.363 174.944 176.519 -0.353 0.000 1.108 25 W CA -0.663 56.492 57.345 -0.318 0.000 1.179 25 W CB 0.671 29.890 29.460 -0.401 0.000 1.479 25 W HN 0.317 nan 8.180 nan 0.000 0.598 26 E N 0.979 121.022 120.200 -0.262 0.000 2.433 26 E HA 0.501 4.852 4.350 0.002 0.000 0.273 26 E C -2.491 173.782 176.600 -0.546 0.000 0.950 26 E CA -2.135 53.947 56.400 -0.530 0.000 0.796 26 E CB 3.223 32.441 29.700 -0.803 0.000 1.330 26 E HN 0.101 nan 8.360 nan 0.000 0.455 27 P HA 0.229 nan 4.420 nan 0.000 0.297 27 P C -1.011 176.310 177.300 0.035 0.000 1.307 27 P CA -0.622 62.385 63.100 -0.155 0.000 0.773 27 P CB 0.720 32.430 31.700 0.017 0.000 1.265 28 K N 0.897 121.314 120.400 0.028 0.000 2.234 28 K HA 0.393 4.714 4.320 0.002 0.000 0.282 28 K C -2.004 174.650 176.600 0.090 0.000 1.039 28 K CA -2.006 54.307 56.287 0.044 0.000 0.928 28 K CB -0.495 32.002 32.500 -0.005 0.000 1.039 28 K HN 0.352 nan 8.250 nan 0.000 0.470 29 P HA 0.165 nan 4.420 nan 0.000 0.292 29 P C -0.975 176.318 177.300 -0.012 0.000 1.287 29 P CA -0.534 62.569 63.100 0.006 0.000 0.800 29 P CB 1.149 32.695 31.700 -0.257 0.000 0.945 30 V N 4.389 124.305 119.914 0.004 0.000 2.293 30 V HA 0.183 4.304 4.120 0.002 0.000 0.275 30 V C 0.412 176.504 176.094 -0.003 0.000 1.021 30 V CA -0.455 61.848 62.300 0.005 0.000 0.815 30 V CB -0.376 31.460 31.823 0.023 0.000 1.025 30 V HN 0.661 nan 8.190 nan 0.000 0.448 31 N N 3.003 121.695 118.700 -0.013 0.000 2.754 31 N HA -0.214 4.527 4.740 0.002 0.000 0.248 31 N C -0.057 175.444 175.510 -0.014 0.000 1.093 31 N CA 1.364 54.407 53.050 -0.011 0.000 0.699 31 N CB -0.682 37.806 38.487 0.001 0.000 1.016 31 N HN 1.000 nan 8.380 nan 0.000 0.552 32 Q N -2.230 117.540 119.800 -0.050 0.000 2.511 32 Q HA 0.777 5.119 4.340 0.002 0.000 0.289 32 Q C -0.968 174.935 176.000 -0.162 0.000 1.021 32 Q CA -1.111 54.654 55.803 -0.063 0.000 0.785 32 Q CB 2.091 30.790 28.738 -0.065 0.000 1.472 32 Q HN 0.056 nan 8.270 nan 0.000 0.411 33 V N -2.145 117.719 119.914 -0.083 0.000 3.141 33 V HA 0.711 4.832 4.120 0.002 0.000 0.312 33 V C -1.452 174.642 176.094 0.000 0.000 1.157 33 V CA -0.862 61.399 62.300 -0.065 0.000 1.041 33 V CB 1.575 33.505 31.823 0.179 0.000 1.071 33 V HN 0.831 nan 8.190 nan 0.000 0.441 34 Y N -0.996 119.519 120.300 0.358 0.000 2.536 34 Y HA 0.860 5.411 4.550 0.002 0.000 0.347 34 Y C 0.270 176.321 175.900 0.252 0.000 1.000 34 Y CA -0.906 57.360 58.100 0.277 0.000 1.051 34 Y CB 2.523 41.141 38.460 0.264 0.000 1.259 34 Y HN 0.794 nan 8.280 nan 0.000 0.468 35 T N 1.586 116.347 114.554 0.345 0.000 2.912 35 T HA 0.643 4.994 4.350 0.002 0.000 0.299 35 T C -1.180 173.549 174.700 0.048 0.000 1.052 35 T CA -0.652 61.506 62.100 0.097 0.000 0.996 35 T CB 1.784 70.665 68.868 0.022 0.000 1.070 35 T HN 0.324 nan 8.240 nan 0.000 0.465 36 V N 2.483 122.337 119.914 -0.100 0.000 2.769 36 V HA 0.603 4.724 4.120 0.002 0.000 0.312 36 V C -0.432 175.649 176.094 -0.021 0.000 1.058 36 V CA -0.779 61.445 62.300 -0.128 0.000 0.952 36 V CB 2.004 33.704 31.823 -0.205 0.000 1.019 36 V HN 0.804 nan 8.190 nan 0.000 0.445 37 Q N 2.450 122.290 119.800 0.066 0.000 2.347 37 Q HA 0.670 5.011 4.340 0.002 0.000 0.271 37 Q C -1.417 174.787 176.000 0.340 0.000 1.064 37 Q CA -0.488 55.442 55.803 0.211 0.000 0.800 37 Q CB 3.242 32.136 28.738 0.260 0.000 1.304 37 Q HN 0.731 nan 8.270 nan 0.000 0.438 38 I N 1.046 121.860 120.570 0.407 0.000 2.828 38 I HA 0.672 4.843 4.170 0.002 0.000 0.302 38 I C -1.072 175.247 176.117 0.337 0.000 1.101 38 I CA -0.325 61.229 61.300 0.423 0.000 1.031 38 I CB 2.015 40.200 38.000 0.308 0.000 1.231 38 I HN 0.865 nan 8.210 nan 0.000 0.427 39 S N 2.891 118.670 115.700 0.132 0.000 2.752 39 S HA 0.688 5.159 4.470 0.002 0.000 0.284 39 S C -0.565 173.961 174.600 -0.123 0.000 1.189 39 S CA -0.453 57.624 58.200 -0.205 0.000 0.835 39 S CB 1.675 64.256 63.200 -1.032 0.000 1.192 39 S HN 0.743 nan 8.310 nan 0.000 0.506 40 T N -1.266 113.127 114.554 -0.269 0.000 2.919 40 T HA 0.559 4.910 4.350 0.002 0.000 0.282 40 T C 0.755 175.269 174.700 -0.309 0.000 1.020 40 T CA -0.987 60.905 62.100 -0.348 0.000 0.994 40 T CB 0.874 69.526 68.868 -0.361 0.000 1.180 40 T HN 0.464 nan 8.240 nan 0.000 0.566 41 K N 0.995 121.244 120.400 -0.252 0.000 2.074 41 K HA -0.068 4.253 4.320 0.002 0.000 0.209 41 K C 1.736 178.224 176.600 -0.186 0.000 1.048 41 K CA 1.803 57.978 56.287 -0.187 0.000 0.926 41 K CB -0.620 31.798 32.500 -0.136 0.000 0.713 41 K HN 0.807 nan 8.250 nan 0.000 0.444 42 S N -0.571 115.021 115.700 -0.180 0.000 2.711 42 S HA 0.375 4.846 4.470 0.002 0.000 0.247 42 S C 0.363 174.867 174.600 -0.160 0.000 1.079 42 S CA -0.584 57.529 58.200 -0.146 0.000 1.050 42 S CB 0.824 63.963 63.200 -0.101 0.000 0.885 42 S HN 0.201 nan 8.310 nan 0.000 0.498 43 G N 0.303 108.966 108.800 -0.228 0.000 2.537 43 G HA2 0.579 4.540 3.960 0.002 0.000 0.323 43 G HA3 0.579 4.540 3.960 0.002 0.000 0.323 43 G C -1.073 173.678 174.900 -0.249 0.000 1.207 43 G CA -0.669 44.316 45.100 -0.191 0.000 0.976 43 G HN 0.240 nan 8.290 nan 0.000 0.487 44 D N -0.616 119.704 120.400 -0.132 0.000 2.358 44 D HA 0.177 4.818 4.640 0.002 0.000 0.244 44 D C -0.514 175.744 176.300 -0.071 0.000 1.163 44 D CA 0.419 54.379 54.000 -0.067 0.000 0.945 44 D CB 1.034 41.859 40.800 0.042 0.000 1.152 44 D HN 0.311 nan 8.370 nan 0.000 0.451 45 W N 0.906 122.238 121.300 0.053 0.000 2.351 45 W HA 0.293 4.954 4.660 0.001 0.000 0.311 45 W C 0.891 177.451 176.519 0.069 0.000 1.168 45 W CA -0.653 56.734 57.345 0.069 0.000 1.200 45 W CB 0.702 30.202 29.460 0.066 0.000 1.221 45 W HN -0.022 nan 8.180 nan 0.000 0.519 46 K N 2.089 122.675 120.400 0.311 0.000 2.182 46 K HA 0.536 4.858 4.320 0.002 0.000 0.262 46 K C -0.282 176.429 176.600 0.186 0.000 0.957 46 K CA -0.440 55.974 56.287 0.212 0.000 0.842 46 K CB 1.079 33.679 32.500 0.167 0.000 1.099 46 K HN 0.408 nan 8.250 nan 0.000 0.438 47 S N 2.679 118.462 115.700 0.140 0.000 2.616 47 S HA 0.492 4.964 4.470 0.002 0.000 0.277 47 S C -0.760 173.680 174.600 -0.265 0.000 1.234 47 S CA -0.817 57.368 58.200 -0.026 0.000 1.028 47 S CB 1.063 64.290 63.200 0.045 0.000 0.988 47 S HN 0.489 nan 8.310 nan 0.000 0.522 48 K N -0.262 119.796 120.400 -0.571 0.000 2.466 48 K HA 0.386 4.707 4.320 0.002 0.000 0.277 48 K C -0.725 175.397 176.600 -0.797 0.000 1.039 48 K CA -0.935 54.973 56.287 -0.632 0.000 0.904 48 K CB 0.776 33.158 32.500 -0.197 0.000 1.506 48 K HN 0.770 nan 8.250 nan 0.000 0.441 49 c N 1.749 120.082 118.600 -0.445 0.000 2.862 49 c HA -0.159 4.412 4.570 0.002 0.000 0.237 49 c C 0.254 174.209 174.090 -0.224 0.000 1.339 49 c CA -0.093 56.136 56.329 -0.168 0.000 2.397 49 c CB -3.054 39.462 42.510 0.009 0.000 1.520 49 c HN 0.463 nan 8.230 nan 0.000 0.423 50 F N 0.506 120.449 119.950 -0.012 0.000 2.578 50 F HA 0.320 4.848 4.527 0.001 0.000 0.381 50 F C 1.193 176.988 175.800 -0.009 0.000 1.069 50 F CA 0.085 57.982 58.000 -0.172 0.000 1.231 50 F CB -0.139 38.785 39.000 -0.126 0.000 1.086 50 F HN 0.516 nan 8.300 nan 0.000 0.564 51 Y N 0.425 120.850 120.300 0.208 0.000 2.958 51 Y HA -0.295 4.257 4.550 0.002 0.000 0.212 51 Y C 0.841 176.823 175.900 0.138 0.000 1.168 51 Y CA 0.666 58.854 58.100 0.148 0.000 0.896 51 Y CB -2.155 36.325 38.460 0.033 0.000 1.183 51 Y HN 0.705 nan 8.280 nan 0.000 0.476 52 T N -1.000 113.719 114.554 0.273 0.000 2.862 52 T HA 0.518 4.869 4.350 0.002 0.000 0.276 52 T C 1.266 176.075 174.700 0.180 0.000 0.974 52 T CA 0.109 62.338 62.100 0.214 0.000 0.966 52 T CB 1.131 70.129 68.868 0.217 0.000 1.072 52 T HN 0.402 nan 8.240 nan 0.000 0.538 53 T N -0.915 113.713 114.554 0.125 0.000 3.010 53 T HA 0.279 4.631 4.350 0.002 0.000 0.257 53 T C 0.213 174.973 174.700 0.099 0.000 1.020 53 T CA -0.435 61.701 62.100 0.061 0.000 0.938 53 T CB 0.055 68.936 68.868 0.021 0.000 1.049 53 T HN 0.453 nan 8.240 nan 0.000 0.522 54 D N 3.338 123.798 120.400 0.101 0.000 2.361 54 D HA 0.247 4.888 4.640 0.002 0.000 0.239 54 D C 0.836 177.062 176.300 -0.122 0.000 1.200 54 D CA 0.508 54.496 54.000 -0.020 0.000 0.915 54 D CB 1.007 41.786 40.800 -0.034 0.000 1.170 54 D HN 0.372 nan 8.370 nan 0.000 0.444 55 T N -2.497 111.739 114.554 -0.531 0.000 3.355 55 T HA 0.365 4.716 4.350 0.002 0.000 0.276 55 T C 0.003 173.624 174.700 -1.799 0.000 1.003 55 T CA -0.737 60.502 62.100 -1.435 0.000 0.943 55 T CB -0.305 68.014 68.868 -0.915 0.000 1.158 55 T HN 0.519 nan 8.240 nan 0.000 0.513 56 E N -0.659 118.790 120.200 -1.252 0.000 2.412 56 E HA 0.655 5.006 4.350 0.002 0.000 0.279 56 E C -1.837 174.669 176.600 -0.156 0.000 0.984 56 E CA -1.263 54.759 56.400 -0.630 0.000 0.788 56 E CB 1.610 31.114 29.700 -0.325 0.000 1.277 56 E HN 0.146 nan 8.360 nan 0.000 0.455 57 c N 1.772 120.409 118.600 0.062 0.000 2.752 57 c HA 0.421 4.992 4.570 0.002 0.000 0.360 57 c C -1.517 172.590 174.090 0.029 0.000 1.081 57 c CA -0.513 55.882 56.329 0.109 0.000 1.272 57 c CB 0.968 43.591 42.510 0.188 0.000 1.754 57 c HN 0.912 nan 8.230 nan 0.000 0.483 58 D N 3.649 124.066 120.400 0.028 0.000 2.325 58 D HA 0.377 5.018 4.640 0.002 0.000 0.251 58 D C 0.349 176.676 176.300 0.044 0.000 1.196 58 D CA 0.091 54.111 54.000 0.033 0.000 0.866 58 D CB 0.669 41.495 40.800 0.043 0.000 1.101 58 D HN 0.612 nan 8.370 nan 0.000 0.476 59 L N 3.425 124.682 121.223 0.057 0.000 2.965 59 L HA 0.138 4.480 4.340 0.002 0.000 0.254 59 L C 1.736 178.666 176.870 0.100 0.000 1.220 59 L CA -0.150 54.737 54.840 0.079 0.000 1.023 59 L CB 0.192 42.316 42.059 0.109 0.000 1.355 59 L HN 0.420 nan 8.230 nan 0.000 0.545 60 T N -0.629 113.989 114.554 0.108 0.000 2.622 60 T HA -0.204 4.148 4.350 0.002 0.000 0.266 60 T C 1.371 176.130 174.700 0.097 0.000 1.047 60 T CA 1.764 63.942 62.100 0.130 0.000 1.159 60 T CB -0.122 68.832 68.868 0.143 0.000 0.863 60 T HN 0.392 nan 8.240 nan 0.000 0.422 61 D N 1.007 121.458 120.400 0.085 0.000 2.170 61 D HA -0.160 4.481 4.640 0.002 0.000 0.193 61 D C 2.153 178.483 176.300 0.049 0.000 1.004 61 D CA 1.176 55.215 54.000 0.065 0.000 0.860 61 D CB -0.117 40.722 40.800 0.064 0.000 0.931 61 D HN 0.437 nan 8.370 nan 0.000 0.448 62 E N 0.765 120.991 120.200 0.044 0.000 2.021 62 E HA -0.092 4.259 4.350 0.002 0.000 0.189 62 E C 2.535 179.112 176.600 -0.038 0.000 0.980 62 E CA 0.302 56.722 56.400 0.033 0.000 0.803 62 E CB -0.603 29.125 29.700 0.047 0.000 0.766 62 E HN 0.461 nan 8.360 nan 0.000 0.449 63 I N 0.382 120.838 120.570 -0.190 0.000 2.423 63 I HA -0.171 4.001 4.170 0.002 0.000 0.254 63 I C 2.088 178.187 176.117 -0.031 0.000 1.151 63 I CA 1.095 62.153 61.300 -0.403 0.000 1.421 63 I CB -1.040 36.755 38.000 -0.343 0.000 1.079 63 I HN -0.032 nan 8.210 nan 0.000 0.431 64 V N -1.930 117.996 119.914 0.021 0.000 3.592 64 V HA 0.109 4.230 4.120 0.002 0.000 0.272 64 V C 2.071 178.155 176.094 -0.016 0.000 1.228 64 V CA 0.741 63.034 62.300 -0.012 0.000 1.173 64 V CB -1.480 30.340 31.823 -0.005 0.000 0.873 64 V HN 0.429 nan 8.190 nan 0.000 0.476 65 K N 0.632 121.056 120.400 0.040 0.000 2.021 65 K HA 0.019 4.340 4.320 0.002 0.000 0.205 65 K C 0.710 177.335 176.600 0.040 0.000 1.047 65 K CA 1.358 57.668 56.287 0.038 0.000 0.943 65 K CB 0.069 32.614 32.500 0.075 0.000 0.725 65 K HN 0.451 nan 8.250 nan 0.000 0.439 66 D N 0.466 120.942 120.400 0.127 0.000 2.378 66 D HA 0.035 4.677 4.640 0.002 0.000 0.265 66 D C 0.707 177.095 176.300 0.146 0.000 1.229 66 D CA -0.185 53.860 54.000 0.074 0.000 0.914 66 D CB 1.445 42.265 40.800 0.034 0.000 1.140 66 D HN -0.071 nan 8.370 nan 0.000 0.516 67 V N 1.516 121.461 119.914 0.053 0.000 3.026 67 V HA -0.083 4.038 4.120 0.002 0.000 0.265 67 V C 1.352 177.537 176.094 0.152 0.000 1.121 67 V CA 1.092 63.468 62.300 0.128 0.000 1.142 67 V CB -0.610 31.187 31.823 -0.043 0.000 0.730 67 V HN 0.280 nan 8.190 nan 0.000 0.503 68 K N -0.083 120.327 120.400 0.016 0.000 2.410 68 K HA 0.233 4.555 4.320 0.002 0.000 0.200 68 K C 0.594 177.140 176.600 -0.090 0.000 1.023 68 K CA -0.196 56.059 56.287 -0.053 0.000 1.149 68 K CB 0.190 32.574 32.500 -0.193 0.000 0.859 68 K HN 0.507 nan 8.250 nan 0.000 0.514 69 Q N 0.499 120.232 119.800 -0.113 0.000 2.185 69 Q HA 0.220 4.561 4.340 0.002 0.000 0.225 69 Q C -0.239 175.551 176.000 -0.350 0.000 0.983 69 Q CA 0.195 55.796 55.803 -0.337 0.000 0.950 69 Q CB 1.540 29.875 28.738 -0.673 0.000 1.176 69 Q HN -0.111 nan 8.270 nan 0.000 0.510 70 T N 1.758 116.069 114.554 -0.404 0.000 2.791 70 T HA 0.480 4.831 4.350 0.002 0.000 0.288 70 T C -0.936 173.578 174.700 -0.310 0.000 0.999 70 T CA -0.314 61.642 62.100 -0.240 0.000 0.952 70 T CB 0.020 68.793 68.868 -0.158 0.000 0.938 70 T HN 0.204 nan 8.240 nan 0.000 0.444 71 Y N 2.372 122.630 120.300 -0.071 0.000 2.453 71 Y HA 0.696 5.248 4.550 0.003 0.000 0.326 71 Y C 0.137 176.098 175.900 0.101 0.000 1.186 71 Y CA -1.377 56.733 58.100 0.017 0.000 1.200 71 Y CB 0.996 39.509 38.460 0.088 0.000 1.247 71 Y HN 0.267 nan 8.280 nan 0.000 0.482 72 L N 1.544 122.967 121.223 0.334 0.000 2.409 72 L HA 0.904 5.245 4.340 0.002 0.000 0.262 72 L C -1.330 175.848 176.870 0.513 0.000 0.992 72 L CA -0.627 54.442 54.840 0.382 0.000 0.817 72 L CB 1.794 44.002 42.059 0.249 0.000 1.350 72 L HN 0.802 nan 8.230 nan 0.000 0.411 73 A N 4.315 127.442 122.820 0.511 0.000 2.527 73 A HA 0.958 5.279 4.320 0.002 0.000 0.293 73 A C -1.263 176.408 177.584 0.145 0.000 1.117 73 A CA -0.702 51.551 52.037 0.360 0.000 0.723 73 A CB 2.055 21.166 19.000 0.184 0.000 1.313 73 A HN 0.797 nan 8.150 nan 0.000 0.411 74 R N -0.444 120.028 120.500 -0.046 0.000 2.774 74 R HA 0.788 5.129 4.340 0.002 0.000 0.272 74 R C -1.839 174.175 176.300 -0.477 0.000 1.000 74 R CA -0.857 55.071 56.100 -0.287 0.000 0.906 74 R CB 1.731 31.772 30.300 -0.431 0.000 1.227 74 R HN 0.371 nan 8.270 nan 0.000 0.468 75 V N 1.932 121.475 119.914 -0.619 0.000 2.487 75 V HA 0.515 4.636 4.120 0.002 0.000 0.298 75 V C -0.946 174.796 176.094 -0.586 0.000 1.028 75 V CA -0.640 61.244 62.300 -0.692 0.000 0.860 75 V CB 1.250 32.393 31.823 -1.134 0.000 0.991 75 V HN 0.550 nan 8.190 nan 0.000 0.427 76 F N 1.340 121.119 119.950 -0.286 0.000 2.470 76 F HA 0.673 5.200 4.527 0.001 0.000 0.329 76 F C 0.718 176.337 175.800 -0.302 0.000 1.072 76 F CA -0.414 57.400 58.000 -0.309 0.000 0.989 76 F CB 2.066 40.793 39.000 -0.455 0.000 1.193 76 F HN 0.367 nan 8.300 nan 0.000 0.481 77 S N 1.211 116.810 115.700 -0.169 0.000 2.502 77 S HA 0.672 5.143 4.470 0.002 0.000 0.304 77 S C -1.583 172.866 174.600 -0.252 0.000 1.097 77 S CA -0.742 57.439 58.200 -0.030 0.000 1.045 77 S CB 0.838 64.120 63.200 0.138 0.000 1.019 77 S HN 0.438 nan 8.310 nan 0.000 0.481 78 Y N 1.474 121.857 120.300 0.139 0.000 2.492 78 Y HA 0.494 5.045 4.550 0.002 0.000 0.346 78 Y C -2.560 173.366 175.900 0.042 0.000 0.997 78 Y CA -2.709 55.456 58.100 0.107 0.000 1.025 78 Y CB 1.196 39.739 38.460 0.137 0.000 1.263 78 Y HN 0.393 nan 8.280 nan 0.000 0.454 79 P HA 0.080 nan 4.420 nan 0.000 0.268 79 P C -0.500 176.845 177.300 0.075 0.000 1.208 79 P CA 0.032 63.185 63.100 0.089 0.000 0.777 79 P CB 0.857 32.596 31.700 0.065 0.000 0.875 80 A N 1.564 124.402 122.820 0.029 0.000 2.322 80 A HA 0.573 4.894 4.320 0.002 0.000 0.269 80 A C 1.348 178.916 177.584 -0.026 0.000 1.094 80 A CA 0.586 52.620 52.037 -0.005 0.000 0.807 80 A CB -0.647 18.345 19.000 -0.014 0.000 1.047 80 A HN 0.822 nan 8.150 nan 0.000 0.487 81 G N 0.990 109.751 108.800 -0.066 0.000 4.677 81 G HA2 -0.280 3.681 3.960 0.002 0.000 0.215 81 G HA3 -0.280 3.681 3.960 0.002 0.000 0.215 81 G C 0.584 175.438 174.900 -0.077 0.000 1.506 81 G CA 0.438 45.498 45.100 -0.067 0.000 1.016 81 G HN 1.193 nan 8.290 nan 0.000 0.653 82 N N 1.649 120.326 118.700 -0.037 0.000 3.034 82 N HA 0.387 5.129 4.740 0.002 0.000 0.265 82 N C 0.805 176.307 175.510 -0.013 0.000 1.166 82 N CA 0.488 53.523 53.050 -0.025 0.000 1.081 82 N CB 0.786 39.280 38.487 0.012 0.000 1.378 82 N HN 0.364 nan 8.380 nan 0.000 0.520 83 V N 2.105 121.945 119.914 -0.123 0.000 3.544 83 V HA 0.098 4.220 4.120 0.002 0.000 0.304 83 V C 0.477 176.484 176.094 -0.145 0.000 1.256 83 V CA 0.703 62.862 62.300 -0.236 0.000 1.232 83 V CB -0.369 31.099 31.823 -0.593 0.000 1.065 83 V HN 0.440 nan 8.190 nan 0.000 0.423 84 E N -0.672 119.521 120.200 -0.012 0.000 2.693 84 E HA 0.212 4.563 4.350 0.002 0.000 0.214 84 E C 0.612 177.272 176.600 0.100 0.000 0.990 84 E CA -0.010 56.411 56.400 0.036 0.000 1.047 84 E CB 0.868 30.565 29.700 -0.005 0.000 1.039 84 E HN 0.391 nan 8.360 nan 0.000 0.475 85 S N 0.880 116.673 115.700 0.155 0.000 2.549 85 S HA 0.222 4.693 4.470 0.002 0.000 0.283 85 S C 0.038 174.733 174.600 0.159 0.000 1.320 85 S CA 0.382 58.667 58.200 0.141 0.000 1.058 85 S CB 0.696 63.987 63.200 0.152 0.000 0.882 85 S HN 0.133 nan 8.310 nan 0.000 0.498 86 T N 2.538 117.157 114.554 0.107 0.000 2.883 86 T HA 0.717 5.068 4.350 0.002 0.000 0.296 86 T C 0.099 174.844 174.700 0.075 0.000 1.117 86 T CA -0.089 62.070 62.100 0.098 0.000 1.006 86 T CB 1.307 70.224 68.868 0.083 0.000 1.191 86 T HN 0.795 nan 8.240 nan 0.000 0.508 87 G N 0.423 109.266 108.800 0.071 0.000 2.552 87 G HA2 0.463 4.424 3.960 0.002 0.000 0.318 87 G HA3 0.463 4.424 3.960 0.002 0.000 0.318 87 G C 1.182 176.109 174.900 0.045 0.000 1.240 87 G CA -0.078 45.054 45.100 0.052 0.000 1.002 87 G HN 0.756 nan 8.290 nan 0.000 0.493 88 S N 0.010 115.731 115.700 0.035 0.000 2.409 88 S HA -0.251 4.220 4.470 0.002 0.000 0.237 88 S C 1.968 176.588 174.600 0.033 0.000 1.060 88 S CA 1.744 59.961 58.200 0.030 0.000 1.052 88 S CB -0.291 62.922 63.200 0.023 0.000 0.871 88 S HN 1.033 nan 8.310 nan 0.000 0.465 89 A N 0.566 123.410 122.820 0.040 0.000 2.797 89 A HA 0.579 4.901 4.320 0.002 0.000 0.287 89 A C 1.309 178.923 177.584 0.049 0.000 1.369 89 A CA 0.184 52.247 52.037 0.043 0.000 0.968 89 A CB -1.115 17.913 19.000 0.048 0.000 1.069 89 A HN 0.855 nan 8.150 nan 0.000 0.571 90 G N 0.020 108.849 108.800 0.048 0.000 2.449 90 G HA2 -0.255 3.706 3.960 0.002 0.000 0.304 90 G HA3 -0.255 3.706 3.960 0.002 0.000 0.304 90 G C -0.066 174.871 174.900 0.060 0.000 0.962 90 G CA 1.091 46.221 45.100 0.050 0.000 0.943 90 G HN 0.700 nan 8.290 nan 0.000 0.514 91 E N -0.590 119.657 120.200 0.079 0.000 2.369 91 E HA 0.472 4.823 4.350 0.002 0.000 0.270 91 E C -2.759 173.925 176.600 0.139 0.000 0.909 91 E CA -2.344 54.115 56.400 0.098 0.000 0.775 91 E CB 2.265 32.030 29.700 0.108 0.000 1.270 91 E HN 0.089 nan 8.360 nan 0.000 0.445 92 P HA 0.125 nan 4.420 nan 0.000 0.282 92 P C -0.837 176.629 177.300 0.277 0.000 1.249 92 P CA -0.671 62.550 63.100 0.201 0.000 0.806 92 P CB 0.479 32.286 31.700 0.179 0.000 0.984 93 L N 5.023 126.330 121.223 0.139 0.000 2.499 93 L HA 0.212 4.553 4.340 0.002 0.000 0.273 93 L C -0.512 176.381 176.870 0.038 0.000 1.195 93 L CA 0.577 55.453 54.840 0.061 0.000 0.882 93 L CB -0.933 41.126 42.059 -0.001 0.000 1.133 93 L HN 0.412 nan 8.230 nan 0.000 0.483 94 Y N 2.186 122.339 120.300 -0.245 0.000 2.829 94 Y HA 0.885 5.437 4.550 0.002 0.000 0.322 94 Y C -1.072 174.608 175.900 -0.366 0.000 1.357 94 Y CA -1.405 56.400 58.100 -0.492 0.000 1.081 94 Y CB 0.998 38.837 38.460 -1.035 0.000 1.339 94 Y HN 0.563 nan 8.280 nan 0.000 0.469 95 E N 0.560 120.513 120.200 -0.412 0.000 2.372 95 E HA 0.405 4.756 4.350 0.002 0.000 0.279 95 E C -1.991 174.494 176.600 -0.193 0.000 0.946 95 E CA -0.717 55.468 56.400 -0.359 0.000 0.769 95 E CB 1.535 31.076 29.700 -0.264 0.000 1.230 95 E HN 0.700 nan 8.360 nan 0.000 0.442 96 N N 0.712 119.355 118.700 -0.095 0.000 2.495 96 N HA 0.414 5.155 4.740 0.002 0.000 0.280 96 N C -0.405 175.112 175.510 0.011 0.000 1.168 96 N CA -0.266 52.790 53.050 0.010 0.000 0.978 96 N CB 1.423 39.968 38.487 0.098 0.000 1.191 96 N HN 0.587 nan 8.380 nan 0.000 0.497 97 S N 0.204 115.953 115.700 0.081 0.000 2.719 97 S HA 0.646 5.117 4.470 0.002 0.000 0.285 97 S C -2.562 172.195 174.600 0.262 0.000 1.137 97 S CA -1.041 57.236 58.200 0.129 0.000 1.012 97 S CB 0.689 63.958 63.200 0.115 0.000 1.134 97 S HN 0.275 nan 8.310 nan 0.000 0.544 98 P HA 0.377 nan 4.420 nan 0.000 0.276 98 P C -0.640 176.902 177.300 0.402 0.000 1.261 98 P CA -0.629 62.674 63.100 0.337 0.000 0.800 98 P CB 0.276 32.161 31.700 0.309 0.000 1.066 99 E N -0.181 120.145 120.200 0.210 0.000 2.374 99 E HA 0.412 4.764 4.350 0.002 0.000 0.260 99 E C -1.022 175.567 176.600 -0.017 0.000 1.101 99 E CA -0.044 56.427 56.400 0.118 0.000 0.907 99 E CB 0.366 30.099 29.700 0.056 0.000 1.014 99 E HN 0.311 nan 8.360 nan 0.000 0.427 100 F N 0.441 120.177 119.950 -0.357 0.000 2.588 100 F HA 0.244 4.772 4.527 0.002 0.000 0.318 100 F C -1.203 174.461 175.800 -0.227 0.000 1.155 100 F CA -0.515 57.149 58.000 -0.560 0.000 0.967 100 F CB 1.842 39.866 39.000 -1.627 0.000 1.236 100 F HN 0.175 nan 8.300 nan 0.000 0.455 101 T N 8.309 122.432 114.554 -0.718 0.000 3.042 101 T HA 0.247 4.598 4.350 0.002 0.000 0.356 101 T C -2.110 172.206 174.700 -0.640 0.000 1.233 101 T CA -1.259 60.578 62.100 -0.439 0.000 1.038 101 T CB 1.163 69.906 68.868 -0.208 0.000 1.089 101 T HN 0.321 nan 8.240 nan 0.000 0.531 102 P HA -0.227 nan 4.420 nan 0.000 0.216 102 P C 1.212 178.514 177.300 0.004 0.000 1.167 102 P CA 1.075 63.938 63.100 -0.396 0.000 0.914 102 P CB -0.018 31.825 31.700 0.239 0.000 0.793 103 Y N -0.305 120.097 120.300 0.170 0.000 2.283 103 Y HA -0.191 4.361 4.550 0.002 0.000 0.285 103 Y C 1.790 177.819 175.900 0.215 0.000 1.176 103 Y CA 1.523 59.806 58.100 0.304 0.000 1.229 103 Y CB -0.631 37.924 38.460 0.159 0.000 0.975 103 Y HN -0.113 nan 8.280 nan 0.000 0.537 104 L N -1.604 119.651 121.223 0.054 0.000 2.672 104 L HA 0.158 4.499 4.340 0.002 0.000 0.236 104 L C 1.231 178.031 176.870 -0.116 0.000 1.092 104 L CA 0.311 55.130 54.840 -0.035 0.000 0.887 104 L CB 0.182 42.241 42.059 0.001 0.000 1.168 104 L HN -0.007 nan 8.230 nan 0.000 0.502 105 E N -1.133 118.954 120.200 -0.188 0.000 2.572 105 E HA 0.079 4.430 4.350 0.002 0.000 0.220 105 E C 0.595 177.218 176.600 0.039 0.000 0.945 105 E CA -0.101 56.248 56.400 -0.084 0.000 1.070 105 E CB 0.995 30.655 29.700 -0.066 0.000 1.090 105 E HN 0.058 nan 8.360 nan 0.000 0.506 106 T N 0.798 115.317 114.554 -0.057 0.000 2.802 106 T HA 0.091 4.442 4.350 0.002 0.000 0.305 106 T C 0.121 174.757 174.700 -0.106 0.000 1.053 106 T CA -0.231 61.858 62.100 -0.018 0.000 1.058 106 T CB 0.401 69.049 68.868 -0.367 0.000 0.988 106 T HN -0.042 nan 8.240 nan 0.000 0.539 107 N N 2.515 121.167 118.700 -0.080 0.000 2.487 107 N HA 0.409 5.151 4.740 0.002 0.000 0.292 107 N C -0.412 175.028 175.510 -0.117 0.000 1.108 107 N CA -0.413 52.586 53.050 -0.085 0.000 0.956 107 N CB 1.339 39.804 38.487 -0.037 0.000 1.176 107 N HN 0.485 nan 8.380 nan 0.000 0.484 108 L N 0.002 121.153 121.223 -0.119 0.000 2.376 108 L HA 0.646 4.987 4.340 0.002 0.000 0.267 108 L C 1.258 178.106 176.870 -0.036 0.000 1.035 108 L CA -0.806 53.979 54.840 -0.091 0.000 0.800 108 L CB 1.021 42.993 42.059 -0.145 0.000 1.290 108 L HN 0.471 nan 8.230 nan 0.000 0.462 130 E N 0.635 120.896 120.200 0.101 0.000 2.369 130 E HA 0.514 4.865 4.350 0.002 0.000 0.270 130 E C -0.492 176.165 176.600 0.095 0.000 0.909 130 E CA -0.936 55.514 56.400 0.084 0.000 0.775 130 E CB 2.545 32.304 29.700 0.098 0.000 1.270 130 E HN 0.307 nan 8.360 nan 0.000 0.445 131 R N -0.176 120.360 120.500 0.060 0.000 2.536 131 R HA 0.603 4.944 4.340 0.002 0.000 0.279 131 R C -0.378 175.970 176.300 0.080 0.000 1.001 131 R CA -0.665 55.471 56.100 0.061 0.000 1.027 131 R CB 0.957 31.237 30.300 -0.033 0.000 1.096 131 R HN 0.443 nan 8.270 nan 0.000 0.502 132 T N -1.063 113.581 114.554 0.150 0.000 2.910 132 T HA 0.296 4.647 4.350 0.002 0.000 0.287 132 T C 0.735 175.588 174.700 0.255 0.000 1.050 132 T CA -1.128 61.120 62.100 0.246 0.000 1.011 132 T CB 0.981 70.073 68.868 0.373 0.000 1.195 132 T HN 0.316 nan 8.240 nan 0.000 0.540 133 L N 0.943 122.360 121.223 0.322 0.000 2.627 133 L HA 0.234 4.576 4.340 0.002 0.000 0.233 133 L C 0.249 177.337 176.870 0.363 0.000 1.144 133 L CA 0.352 55.431 54.840 0.398 0.000 0.892 133 L CB -0.781 41.467 42.059 0.315 0.000 1.039 133 L HN 0.509 nan 8.230 nan 0.000 0.442 134 V N 1.292 121.328 119.914 0.202 0.000 2.530 134 V HA 0.235 4.356 4.120 0.002 0.000 0.282 134 V C 0.648 176.754 176.094 0.020 0.000 1.048 134 V CA -0.432 61.849 62.300 -0.031 0.000 0.997 134 V CB 1.369 33.011 31.823 -0.302 0.000 0.987 134 V HN 0.299 nan 8.190 nan 0.000 0.477 135 R N 3.744 124.195 120.500 -0.083 0.000 2.740 135 R HA 0.692 5.033 4.340 0.002 0.000 0.282 135 R C -0.613 175.611 176.300 -0.127 0.000 0.969 135 R CA -0.924 55.074 56.100 -0.171 0.000 0.918 135 R CB 2.918 33.024 30.300 -0.323 0.000 1.175 135 R HN 0.693 nan 8.270 nan 0.000 0.464 136 R N 0.797 121.226 120.500 -0.117 0.000 2.807 136 R HA 0.141 4.482 4.340 0.002 0.000 0.276 136 R C -0.444 175.803 176.300 -0.088 0.000 0.979 136 R CA -0.671 55.378 56.100 -0.084 0.000 0.928 136 R CB 1.181 31.444 30.300 -0.061 0.000 1.191 136 R HN 0.710 nan 8.270 nan 0.000 0.471 137 N N 2.375 121.034 118.700 -0.068 0.000 2.860 137 N HA -0.298 4.443 4.740 0.002 0.000 0.284 137 N C -0.834 174.630 175.510 -0.076 0.000 0.991 137 N CA 1.525 54.539 53.050 -0.060 0.000 0.858 137 N CB -0.714 37.747 38.487 -0.042 0.000 0.933 137 N HN 0.898 nan 8.380 nan 0.000 0.593 138 N N -2.840 115.796 118.700 -0.106 0.000 2.951 138 N HA -0.252 4.489 4.740 0.002 0.000 0.218 138 N C 0.175 175.557 175.510 -0.213 0.000 0.858 138 N CA 1.887 54.853 53.050 -0.140 0.000 1.050 138 N CB -1.168 37.267 38.487 -0.087 0.000 1.012 138 N HN 0.609 nan 8.380 nan 0.000 0.611 139 T N -1.317 113.130 114.554 -0.179 0.000 2.849 139 T HA 0.655 5.007 4.350 0.002 0.000 0.276 139 T C -0.515 174.015 174.700 -0.285 0.000 0.971 139 T CA -0.479 61.515 62.100 -0.177 0.000 0.949 139 T CB 0.330 69.174 68.868 -0.040 0.000 1.093 139 T HN 0.066 nan 8.240 nan 0.000 0.545 140 F N 0.658 120.612 119.950 0.008 0.000 2.432 140 F HA 0.605 5.134 4.527 0.002 0.000 0.329 140 F C 0.384 176.187 175.800 0.004 0.000 1.076 140 F CA -0.844 57.161 58.000 0.009 0.000 1.018 140 F CB 1.196 40.212 39.000 0.028 0.000 1.201 140 F HN 0.328 nan 8.300 nan 0.000 0.489 141 L N 0.901 122.239 121.223 0.191 0.000 2.376 141 L HA 0.619 4.960 4.340 0.002 0.000 0.267 141 L C -0.081 176.862 176.870 0.123 0.000 1.035 141 L CA -0.832 54.066 54.840 0.096 0.000 0.800 141 L CB 1.878 43.942 42.059 0.009 0.000 1.290 141 L HN 0.699 nan 8.230 nan 0.000 0.462 142 S N -0.467 115.292 115.700 0.098 0.000 2.621 142 S HA 0.323 4.794 4.470 0.002 0.000 0.302 142 S C 0.616 175.306 174.600 0.152 0.000 1.093 142 S CA -0.750 57.525 58.200 0.126 0.000 1.017 142 S CB 1.776 65.042 63.200 0.111 0.000 1.077 142 S HN 0.478 nan 8.310 nan 0.000 0.517 143 L N 0.569 121.921 121.223 0.214 0.000 2.123 143 L HA -0.151 4.190 4.340 0.002 0.000 0.217 143 L C 2.650 179.713 176.870 0.322 0.000 1.081 143 L CA 1.987 57.026 54.840 0.333 0.000 0.772 143 L CB -0.764 41.475 42.059 0.300 0.000 0.890 143 L HN 0.875 nan 8.230 nan 0.000 0.437 144 R N -0.591 120.040 120.500 0.218 0.000 2.100 144 R HA -0.039 4.302 4.340 0.002 0.000 0.220 144 R C 1.724 178.097 176.300 0.121 0.000 1.091 144 R CA 1.056 57.266 56.100 0.183 0.000 0.986 144 R CB -0.400 29.991 30.300 0.152 0.000 0.888 144 R HN 0.351 nan 8.270 nan 0.000 0.444 145 D N -0.493 119.958 120.400 0.085 0.000 2.310 145 D HA -0.082 4.559 4.640 0.002 0.000 0.212 145 D C 1.331 177.622 176.300 -0.015 0.000 0.965 145 D CA 0.883 54.904 54.000 0.035 0.000 0.879 145 D CB 0.346 41.161 40.800 0.024 0.000 0.921 145 D HN 0.130 nan 8.370 nan 0.000 0.510 146 V N -0.605 119.281 119.914 -0.047 0.000 2.690 146 V HA 0.004 4.125 4.120 0.002 0.000 0.240 146 V C 1.323 177.276 176.094 -0.235 0.000 1.078 146 V CA 0.625 62.783 62.300 -0.237 0.000 1.102 146 V CB -0.196 31.370 31.823 -0.429 0.000 0.800 146 V HN -0.010 nan 8.190 nan 0.000 0.479 147 F N 1.018 121.079 119.950 0.186 0.000 2.695 147 F HA 0.530 5.058 4.527 0.002 0.000 0.303 147 F C 1.925 177.799 175.800 0.124 0.000 1.091 147 F CA 0.141 58.243 58.000 0.169 0.000 1.300 147 F CB -0.736 38.277 39.000 0.020 0.000 1.071 147 F HN 0.206 nan 8.300 nan 0.000 0.578 148 G N 1.171 110.102 108.800 0.219 0.000 2.679 148 G HA2 -0.409 3.552 3.960 0.002 0.000 0.373 148 G HA3 -0.409 3.552 3.960 0.002 0.000 0.373 148 G C 1.400 176.375 174.900 0.124 0.000 1.114 148 G CA 0.878 46.062 45.100 0.141 0.000 0.898 148 G HN 0.228 nan 8.290 nan 0.000 0.648 149 K N 1.564 122.024 120.400 0.101 0.000 2.520 149 K HA 0.168 4.489 4.320 0.002 0.000 0.205 149 K C 0.837 177.471 176.600 0.058 0.000 1.035 149 K CA 0.717 57.043 56.287 0.065 0.000 1.188 149 K CB 0.244 32.773 32.500 0.048 0.000 0.894 149 K HN 0.499 nan 8.250 nan 0.000 0.497 150 D N 0.052 120.510 120.400 0.097 0.000 2.369 150 D HA 0.010 4.651 4.640 0.002 0.000 0.211 150 D C -0.355 175.911 176.300 -0.056 0.000 1.077 150 D CA -0.020 54.014 54.000 0.057 0.000 0.842 150 D CB 0.340 41.229 40.800 0.150 0.000 0.947 150 D HN -0.037 nan 8.370 nan 0.000 0.509 151 L N 1.883 123.070 121.223 -0.060 0.000 2.305 151 L HA 0.489 4.830 4.340 0.002 0.000 0.284 151 L C -0.678 176.016 176.870 -0.293 0.000 1.013 151 L CA -0.721 53.984 54.840 -0.225 0.000 0.819 151 L CB 0.616 42.584 42.059 -0.151 0.000 1.227 151 L HN -0.002 nan 8.230 nan 0.000 0.417 152 I N 0.766 121.097 120.570 -0.398 0.000 3.239 152 I HA 0.648 4.819 4.170 0.002 0.000 0.314 152 I C -1.426 174.361 176.117 -0.550 0.000 1.126 152 I CA -0.834 60.273 61.300 -0.321 0.000 0.973 152 I CB 2.286 40.204 38.000 -0.137 0.000 1.252 152 I HN 0.478 nan 8.210 nan 0.000 0.463 153 Y N -0.346 119.944 120.300 -0.017 0.000 2.698 153 Y HA 0.717 5.268 4.550 0.002 0.000 0.332 153 Y C -0.005 175.884 175.900 -0.018 0.000 1.119 153 Y CA -0.580 57.508 58.100 -0.020 0.000 1.109 153 Y CB 2.126 40.579 38.460 -0.010 0.000 1.308 153 Y HN 0.593 nan 8.280 nan 0.000 0.499 154 T N 0.974 115.637 114.554 0.182 0.000 2.864 154 T HA 0.687 5.038 4.350 0.002 0.000 0.289 154 T C -1.704 173.038 174.700 0.070 0.000 1.082 154 T CA -0.568 61.583 62.100 0.084 0.000 1.009 154 T CB 2.185 71.083 68.868 0.050 0.000 1.234 154 T HN 0.375 nan 8.240 nan 0.000 0.526 189 V N 1.150 121.063 119.914 -0.001 0.000 2.732 189 V HA 0.797 4.918 4.120 0.002 0.000 0.297 189 V C -0.171 175.952 176.094 0.047 0.000 1.060 189 V CA -0.104 62.209 62.300 0.020 0.000 1.038 189 V CB 1.180 32.983 31.823 -0.034 0.000 1.003 189 V HN 0.945 nan 8.190 nan 0.000 0.481 190 Q N 2.046 121.904 119.800 0.097 0.000 2.416 190 Q HA 0.764 5.105 4.340 0.002 0.000 0.281 190 Q C -1.034 175.072 176.000 0.177 0.000 1.067 190 Q CA -0.657 55.198 55.803 0.087 0.000 0.809 190 Q CB 2.332 31.091 28.738 0.036 0.000 1.418 190 Q HN 1.261 nan 8.270 nan 0.000 0.411 191 A N 2.136 125.027 122.820 0.118 0.000 2.317 191 A HA 0.770 5.092 4.320 0.002 0.000 0.327 191 A C -1.162 176.335 177.584 -0.145 0.000 1.178 191 A CA -0.425 51.611 52.037 -0.002 0.000 0.817 191 A CB 1.161 20.180 19.000 0.031 0.000 1.189 191 A HN 0.438 nan 8.150 nan 0.000 0.489 192 V N 2.674 122.438 119.914 -0.250 0.000 2.876 192 V HA 0.504 4.625 4.120 0.002 0.000 0.312 192 V C -0.569 175.363 176.094 -0.269 0.000 1.085 192 V CA -0.305 61.871 62.300 -0.207 0.000 0.945 192 V CB 2.001 33.745 31.823 -0.131 0.000 1.017 192 V HN 0.772 nan 8.190 nan 0.000 0.428 193 I N 5.288 125.705 120.570 -0.254 0.000 2.521 193 I HA 0.304 4.475 4.170 0.002 0.000 0.277 193 I C -1.682 174.336 176.117 -0.166 0.000 1.054 193 I CA -1.574 59.567 61.300 -0.266 0.000 1.117 193 I CB 2.920 40.661 38.000 -0.432 0.000 1.217 193 I HN 0.503 nan 8.210 nan 0.000 0.469 194 P HA -0.036 nan 4.420 nan 0.000 0.225 194 P C 0.630 177.898 177.300 -0.053 0.000 1.156 194 P CA 0.696 63.751 63.100 -0.074 0.000 0.787 194 P CB 0.231 31.896 31.700 -0.057 0.000 0.802 195 S N 0.080 115.753 115.700 -0.046 0.000 2.871 195 S HA 0.204 4.675 4.470 0.002 0.000 0.254 195 S C 0.624 175.216 174.600 -0.014 0.000 1.088 195 S CA -0.178 58.017 58.200 -0.008 0.000 1.166 195 S CB -0.441 62.780 63.200 0.034 0.000 0.826 195 S HN 0.155 nan 8.310 nan 0.000 0.471 196 R N -0.061 120.412 120.500 -0.044 0.000 2.888 196 R HA 0.478 4.819 4.340 0.002 0.000 0.264 196 R C 0.871 177.148 176.300 -0.038 0.000 1.045 196 R CA -0.330 55.739 56.100 -0.051 0.000 0.962 196 R CB 1.266 31.506 30.300 -0.100 0.000 1.210 196 R HN 0.327 nan 8.270 nan 0.000 0.479 197 T N -2.857 111.677 114.554 -0.032 0.000 3.071 197 T HA 0.139 4.490 4.350 0.002 0.000 0.239 197 T C 0.986 175.670 174.700 -0.027 0.000 0.997 197 T CA 0.233 62.319 62.100 -0.023 0.000 1.134 197 T CB -0.065 68.795 68.868 -0.014 0.000 0.928 197 T HN 0.345 nan 8.240 nan 0.000 0.453 198 V N -0.493 119.402 119.914 -0.031 0.000 3.177 198 V HA 0.535 4.656 4.120 0.002 0.000 0.319 198 V C -0.696 175.368 176.094 -0.049 0.000 1.125 198 V CA -1.450 60.833 62.300 -0.028 0.000 1.029 198 V CB 0.710 32.527 31.823 -0.009 0.000 1.119 198 V HN 0.390 nan 8.190 nan 0.000 0.452 199 N N 1.173 119.847 118.700 -0.043 0.000 2.759 199 N HA -0.215 4.526 4.740 0.002 0.000 0.277 199 N C 0.979 176.426 175.510 -0.105 0.000 0.982 199 N CA 1.222 54.234 53.050 -0.063 0.000 0.833 199 N CB -0.795 37.658 38.487 -0.057 0.000 0.927 199 N HN 0.832 nan 8.380 nan 0.000 0.573 200 R N 0.076 120.519 120.500 -0.095 0.000 2.161 200 R HA 0.096 4.437 4.340 0.002 0.000 0.213 200 R C 0.322 176.541 176.300 -0.135 0.000 1.055 200 R CA 0.658 56.684 56.100 -0.124 0.000 0.996 200 R CB 0.319 30.564 30.300 -0.092 0.000 0.901 200 R HN 0.279 nan 8.270 nan 0.000 0.456 201 K N 0.743 121.082 120.400 -0.101 0.000 2.267 201 K HA 0.252 4.573 4.320 0.002 0.000 0.246 201 K C 0.020 176.575 176.600 -0.076 0.000 0.954 201 K CA -0.479 55.756 56.287 -0.087 0.000 0.824 201 K CB 2.176 34.644 32.500 -0.054 0.000 1.167 201 K HN -0.047 nan 8.250 nan 0.000 0.431 202 S N 0.056 115.721 115.700 -0.060 0.000 2.337 202 S HA 0.258 4.729 4.470 0.002 0.000 0.258 202 S C 0.637 175.226 174.600 -0.019 0.000 1.178 202 S CA -0.309 57.866 58.200 -0.041 0.000 1.023 202 S CB 0.709 63.896 63.200 -0.021 0.000 1.136 202 S HN 0.600 nan 8.310 nan 0.000 0.458 203 T N -0.672 113.879 114.554 -0.006 0.000 2.855 203 T HA 0.483 4.834 4.350 0.002 0.000 0.275 203 T C -1.304 173.400 174.700 0.007 0.000 1.022 203 T CA -0.737 61.361 62.100 -0.003 0.000 0.977 203 T CB 0.597 69.463 68.868 -0.004 0.000 1.559 203 T HN 0.638 nan 8.240 nan 0.000 0.600 204 D N 0.346 120.748 120.400 0.004 0.000 2.497 204 D HA 0.552 5.194 4.640 0.002 0.000 0.243 204 D C -0.565 175.735 176.300 0.001 0.000 1.039 204 D CA -0.394 53.610 54.000 0.006 0.000 1.052 204 D CB 2.027 42.829 40.800 0.003 0.000 1.344 204 D HN 0.658 nan 8.370 nan 0.000 0.553 205 S N 0.000 115.698 115.700 -0.003 0.000 2.498 205 S HA 0.000 4.471 4.470 0.002 0.000 0.327 205 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 205 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517