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 3m4w_1_D DATA FIRST_RESID 24 DATA SEQUENCE TPASGALLQQ MNLASQSLNY ELSFISINKQ GVESLRYRHA RLDNRPLAQL DATA SEQUENCE LQMDGPRREV VQRGNEISYF EPGLEPFTLN GDYIVDSLPS LIYTDFKRLS DATA SEQUENCE PYYDFISVGR TRIADRLCEV IRVVARDGTR YSYIVWMDTE SKLPMRVDLL DATA SEQUENCE DRDGETLEQF RVIAFNVNQD ISSSMQTLAK ANLPPLLXXX XXXXXXXSWT DATA SEQUENCE PTWLPQGFSE VSSSXXXXXX XXXXXXESRL YSDGLFSFSV NVNRATPSST DATA SEQUENCE DQMLRTGRRT VSTSVRDNAE ITIVGELPPQ TAKRIAENIK F 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.698 174.700 -0.003 0.000 1.109 24 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 24 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 25 P HA -0.110 nan 4.420 nan 0.000 0.218 25 P C 1.458 178.759 177.300 0.001 0.000 1.146 25 P CA 1.251 64.355 63.100 0.006 0.000 0.820 25 P CB 0.093 31.793 31.700 -0.001 0.000 0.778 26 A N 0.038 122.848 122.820 -0.016 0.000 2.076 26 A HA -0.132 4.189 4.320 0.001 0.000 0.220 26 A C 2.497 180.046 177.584 -0.057 0.000 1.160 26 A CA 1.830 53.847 52.037 -0.034 0.000 0.653 26 A CB -1.340 17.638 19.000 -0.036 0.000 0.801 26 A HN 0.220 nan 8.150 nan 0.000 0.455 27 S N -0.651 115.022 115.700 -0.045 0.000 2.383 27 S HA -0.042 4.429 4.470 0.001 0.000 0.227 27 S C 2.003 176.514 174.600 -0.149 0.000 1.026 27 S CA 1.084 59.233 58.200 -0.085 0.000 0.981 27 S CB -0.407 62.782 63.200 -0.019 0.000 0.818 27 S HN 0.770 nan 8.310 nan 0.000 0.472 28 G N 0.724 109.516 108.800 -0.013 0.000 2.448 28 G HA2 0.102 4.063 3.960 0.001 0.000 0.218 28 G HA3 0.102 4.063 3.960 0.001 0.000 0.218 28 G C 1.444 176.263 174.900 -0.135 0.000 1.135 28 G CA 0.728 45.808 45.100 -0.033 0.000 0.784 28 G HN 0.541 nan 8.290 nan 0.000 0.543 29 A N 0.542 123.310 122.820 -0.087 0.000 1.929 29 A HA 0.226 4.547 4.320 0.001 0.000 0.216 29 A C 2.360 179.870 177.584 -0.124 0.000 1.176 29 A CA 0.764 52.753 52.037 -0.080 0.000 0.628 29 A CB -0.299 18.671 19.000 -0.050 0.000 0.816 29 A HN 0.324 nan 8.150 nan 0.000 0.444 30 L N -0.558 120.569 121.223 -0.161 0.000 2.056 30 L HA -0.160 4.181 4.340 0.001 0.000 0.207 30 L C 2.512 179.230 176.870 -0.253 0.000 1.078 30 L CA 1.044 55.776 54.840 -0.181 0.000 0.749 30 L CB -0.540 41.413 42.059 -0.178 0.000 0.901 30 L HN 0.368 nan 8.230 nan 0.000 0.433 31 L N -0.718 120.249 121.223 -0.426 0.000 2.083 31 L HA -0.241 4.099 4.340 0.001 0.000 0.209 31 L C 2.653 179.373 176.870 -0.251 0.000 1.083 31 L CA 1.118 55.583 54.840 -0.627 0.000 0.752 31 L CB -0.460 40.618 42.059 -1.634 0.000 0.899 31 L HN 0.343 nan 8.230 nan 0.000 0.433 32 Q N 0.053 119.750 119.800 -0.172 0.000 2.050 32 Q HA -0.271 4.070 4.340 0.001 0.000 0.202 32 Q C 2.264 178.240 176.000 -0.040 0.000 0.980 32 Q CA 1.781 57.577 55.803 -0.012 0.000 0.840 32 Q CB 0.026 28.748 28.738 -0.026 0.000 0.898 32 Q HN 0.501 nan 8.270 nan 0.000 0.424 33 Q N -0.283 119.469 119.800 -0.079 0.000 2.167 33 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 33 Q C 2.019 177.961 176.000 -0.097 0.000 0.970 33 Q CA 1.552 57.309 55.803 -0.076 0.000 0.855 33 Q CB -0.163 28.527 28.738 -0.080 0.000 0.911 33 Q HN 0.512 nan 8.270 nan 0.000 0.438 34 M N 0.702 120.228 119.600 -0.122 0.000 2.132 34 M HA -0.184 4.297 4.480 0.001 0.000 0.263 34 M C 1.978 178.185 176.300 -0.156 0.000 1.065 34 M CA 1.472 56.679 55.300 -0.155 0.000 1.122 34 M CB -0.181 32.313 32.600 -0.178 0.000 1.365 34 M HN 0.169 nan 8.290 nan 0.000 0.411 35 N N 0.793 119.434 118.700 -0.099 0.000 2.084 35 N HA -0.196 4.545 4.740 0.001 0.000 0.190 35 N C 1.783 177.229 175.510 -0.107 0.000 1.030 35 N CA 1.664 54.637 53.050 -0.129 0.000 0.849 35 N CB -0.282 38.147 38.487 -0.097 0.000 1.012 35 N HN 0.377 nan 8.380 nan 0.000 0.423 36 L N 1.628 122.810 121.223 -0.069 0.000 1.970 36 L HA -0.120 4.220 4.340 0.001 0.000 0.212 36 L C 2.668 179.510 176.870 -0.046 0.000 1.071 36 L CA 2.110 56.925 54.840 -0.041 0.000 0.751 36 L CB -0.962 41.080 42.059 -0.028 0.000 0.889 36 L HN 0.264 nan 8.230 nan 0.000 0.432 37 A N -1.722 121.050 122.820 -0.079 0.000 1.917 37 A HA -0.266 4.054 4.320 0.001 0.000 0.219 37 A C 2.397 179.901 177.584 -0.133 0.000 1.182 37 A CA 2.303 54.282 52.037 -0.097 0.000 0.633 37 A CB -0.982 17.930 19.000 -0.147 0.000 0.819 37 A HN 0.518 nan 8.150 nan 0.000 0.448 38 S N -0.996 114.588 115.700 -0.194 0.000 2.423 38 S HA -0.129 4.342 4.470 0.001 0.000 0.231 38 S C 1.970 176.455 174.600 -0.190 0.000 1.014 38 S CA 1.267 59.338 58.200 -0.215 0.000 0.965 38 S CB -0.129 62.907 63.200 -0.274 0.000 0.785 38 S HN 0.682 nan 8.310 nan 0.000 0.495 39 Q N -0.199 119.561 119.800 -0.067 0.000 2.373 39 Q HA 0.166 4.507 4.340 0.001 0.000 0.210 39 Q C 1.670 177.806 176.000 0.225 0.000 0.913 39 Q CA 0.474 56.319 55.803 0.070 0.000 0.911 39 Q CB 0.284 29.079 28.738 0.095 0.000 1.040 39 Q HN 0.459 nan 8.270 nan 0.000 0.521 40 S N 0.161 115.952 115.700 0.151 0.000 2.441 40 S HA 0.149 4.620 4.470 0.001 0.000 0.224 40 S C 0.976 175.705 174.600 0.215 0.000 1.043 40 S CA -0.003 58.296 58.200 0.165 0.000 0.948 40 S CB 0.255 63.508 63.200 0.088 0.000 0.810 40 S HN 0.148 nan 8.310 nan 0.000 0.504 41 L N 2.463 123.837 121.223 0.251 0.000 2.466 41 L HA 0.306 4.647 4.340 0.001 0.000 0.257 41 L C -0.061 177.086 176.870 0.462 0.000 1.189 41 L CA -0.498 54.532 54.840 0.317 0.000 0.813 41 L CB 0.195 42.420 42.059 0.276 0.000 1.118 41 L HN 0.156 nan 8.230 nan 0.000 0.471 42 N N 1.178 120.069 118.700 0.318 0.000 2.424 42 N HA 0.481 5.222 4.740 0.001 0.000 0.271 42 N C -1.206 174.451 175.510 0.245 0.000 0.985 42 N CA -0.310 52.836 53.050 0.160 0.000 0.921 42 N CB 1.674 40.200 38.487 0.065 0.000 1.149 42 N HN 0.506 nan 8.380 nan 0.000 0.492 43 Y N -1.320 119.047 120.300 0.112 0.000 2.725 43 Y HA 0.564 5.115 4.550 0.001 0.000 0.333 43 Y C -1.096 174.869 175.900 0.108 0.000 1.242 43 Y CA -1.221 56.952 58.100 0.122 0.000 1.059 43 Y CB 1.484 40.043 38.460 0.164 0.000 1.306 43 Y HN 0.303 nan 8.280 nan 0.000 0.454 44 E N 1.531 121.918 120.200 0.312 0.000 2.275 44 E HA 0.602 4.953 4.350 0.001 0.000 0.270 44 E C -2.192 174.655 176.600 0.411 0.000 0.882 44 E CA -0.822 55.712 56.400 0.223 0.000 0.758 44 E CB 1.903 31.680 29.700 0.128 0.000 1.195 44 E HN 0.783 nan 8.360 nan 0.000 0.419 45 L N 2.972 124.463 121.223 0.446 0.000 2.349 45 L HA 0.428 4.768 4.340 0.001 0.000 0.278 45 L C -0.579 176.589 176.870 0.497 0.000 0.996 45 L CA -0.807 54.326 54.840 0.488 0.000 0.825 45 L CB 2.045 44.404 42.059 0.500 0.000 1.243 45 L HN 0.426 nan 8.230 nan 0.000 0.412 46 S N 4.180 120.097 115.700 0.361 0.000 2.420 46 S HA 0.701 5.172 4.470 0.001 0.000 0.313 46 S C -0.588 174.156 174.600 0.240 0.000 1.079 46 S CA -0.511 57.827 58.200 0.230 0.000 1.104 46 S CB 0.308 63.586 63.200 0.131 0.000 0.969 46 S HN 0.456 nan 8.310 nan 0.000 0.471 47 F N 1.320 121.259 119.950 -0.019 0.000 2.715 47 F HA 0.809 5.337 4.527 0.001 0.000 0.318 47 F C -1.061 174.671 175.800 -0.113 0.000 1.141 47 F CA -1.701 56.209 58.000 -0.150 0.000 0.950 47 F CB 0.940 39.716 39.000 -0.374 0.000 1.374 47 F HN 0.418 nan 8.300 nan 0.000 0.477 48 I N 0.009 120.571 120.570 -0.014 0.000 2.693 48 I HA 0.814 4.985 4.170 0.001 0.000 0.303 48 I C -1.062 175.133 176.117 0.131 0.000 1.025 48 I CA -0.859 60.413 61.300 -0.046 0.000 1.086 48 I CB 2.166 40.141 38.000 -0.042 0.000 1.268 48 I HN 0.564 nan 8.210 nan 0.000 0.440 49 S N 5.767 121.536 115.700 0.116 0.000 2.519 49 S HA 0.679 5.150 4.470 0.001 0.000 0.309 49 S C -0.460 174.207 174.600 0.113 0.000 1.100 49 S CA -0.500 57.825 58.200 0.208 0.000 1.059 49 S CB 1.263 64.615 63.200 0.253 0.000 1.008 49 S HN 0.470 nan 8.310 nan 0.000 0.478 50 I N 4.093 124.728 120.570 0.108 0.000 2.466 50 I HA 0.472 4.642 4.170 0.001 0.000 0.289 50 I C -0.561 175.597 176.117 0.068 0.000 1.026 50 I CA -0.648 60.692 61.300 0.067 0.000 1.078 50 I CB 1.723 39.746 38.000 0.039 0.000 1.249 50 I HN 0.665 nan 8.210 nan 0.000 0.429 51 N N 4.365 123.097 118.700 0.054 0.000 3.278 51 N HA 0.374 5.115 4.740 0.001 0.000 0.307 51 N C -0.075 175.453 175.510 0.030 0.000 1.551 51 N CA -1.003 52.073 53.050 0.044 0.000 0.794 51 N CB 0.794 39.313 38.487 0.054 0.000 1.770 51 N HN 0.222 nan 8.380 nan 0.000 0.612 52 K N -0.794 119.620 120.400 0.023 0.000 2.362 52 K HA -0.042 4.278 4.320 0.001 0.000 0.200 52 K C 0.997 177.610 176.600 0.022 0.000 1.046 52 K CA 1.076 57.374 56.287 0.018 0.000 0.952 52 K CB -0.116 32.392 32.500 0.013 0.000 0.753 52 K HN 0.456 nan 8.250 nan 0.000 0.466 53 Q N -0.541 119.276 119.800 0.029 0.000 2.369 53 Q HA 0.022 4.363 4.340 0.001 0.000 0.206 53 Q C 0.531 176.547 176.000 0.026 0.000 0.963 53 Q CA 0.717 56.538 55.803 0.029 0.000 0.894 53 Q CB 0.712 29.472 28.738 0.037 0.000 0.965 53 Q HN 0.409 nan 8.270 nan 0.000 0.475 54 G N -1.641 107.175 108.800 0.026 0.000 2.325 54 G HA2 0.012 3.973 3.960 0.001 0.000 0.285 54 G HA3 0.012 3.973 3.960 0.001 0.000 0.285 54 G C -1.719 173.194 174.900 0.022 0.000 1.303 54 G CA -0.742 44.371 45.100 0.021 0.000 0.970 54 G HN -0.106 nan 8.290 nan 0.000 0.490 55 V N 1.096 121.018 119.914 0.013 0.000 2.334 55 V HA 0.610 4.731 4.120 0.001 0.000 0.281 55 V C 0.171 176.264 176.094 -0.001 0.000 1.016 55 V CA -0.385 61.919 62.300 0.007 0.000 0.832 55 V CB 1.276 33.097 31.823 -0.003 0.000 0.999 55 V HN 0.806 nan 8.190 nan 0.000 0.439 56 E N 3.077 123.277 120.200 -0.001 0.000 2.166 56 E HA 0.425 4.776 4.350 0.001 0.000 0.275 56 E C -0.577 175.973 176.600 -0.083 0.000 0.941 56 E CA -0.359 56.028 56.400 -0.022 0.000 0.784 56 E CB 1.537 31.241 29.700 0.006 0.000 1.115 56 E HN 0.584 nan 8.360 nan 0.000 0.399 57 S N 4.493 120.134 115.700 -0.097 0.000 2.465 57 S HA 0.427 4.898 4.470 0.001 0.000 0.279 57 S C -0.594 173.865 174.600 -0.235 0.000 1.201 57 S CA -0.377 57.730 58.200 -0.154 0.000 1.053 57 S CB -0.009 63.135 63.200 -0.094 0.000 0.953 57 S HN 0.431 nan 8.310 nan 0.000 0.488 58 L N 3.883 124.828 121.223 -0.464 0.000 2.359 58 L HA 0.704 5.045 4.340 0.001 0.000 0.256 58 L C -0.167 176.385 176.870 -0.530 0.000 1.026 58 L CA -0.940 53.553 54.840 -0.578 0.000 0.828 58 L CB 2.159 43.676 42.059 -0.903 0.000 1.406 58 L HN 0.463 nan 8.230 nan 0.000 0.413 59 R N 0.708 121.104 120.500 -0.173 0.000 2.522 59 R HA 0.413 4.753 4.340 0.001 0.000 0.283 59 R C -2.186 174.330 176.300 0.360 0.000 1.074 59 R CA -0.639 55.530 56.100 0.116 0.000 0.925 59 R CB 1.994 32.335 30.300 0.068 0.000 1.205 59 R HN 0.553 nan 8.270 nan 0.000 0.436 60 Y N 3.596 124.130 120.300 0.390 0.000 2.350 60 Y HA 0.492 5.043 4.550 0.001 0.000 0.338 60 Y C -1.072 174.939 175.900 0.184 0.000 0.961 60 Y CA -0.834 57.458 58.100 0.320 0.000 1.100 60 Y CB 1.357 40.074 38.460 0.428 0.000 1.179 60 Y HN 0.473 nan 8.280 nan 0.000 0.454 61 R N 4.970 125.253 120.500 -0.362 0.000 2.343 61 R HA 0.286 4.627 4.340 0.001 0.000 0.320 61 R C -1.374 174.450 176.300 -0.794 0.000 0.956 61 R CA -0.775 55.060 56.100 -0.442 0.000 0.836 61 R CB 1.096 31.261 30.300 -0.224 0.000 1.151 61 R HN 0.674 nan 8.270 nan 0.000 0.450 62 H N 1.751 120.242 119.070 -0.964 0.000 2.538 62 H HA 0.701 5.258 4.556 0.001 0.000 0.353 62 H C -1.561 173.455 175.328 -0.520 0.000 1.109 62 H CA -0.306 55.230 56.048 -0.853 0.000 1.192 62 H CB 1.918 31.040 29.762 -1.067 0.000 1.555 62 H HN 0.796 nan 8.280 nan 0.000 0.518 63 A N 4.356 126.768 122.820 -0.680 0.000 2.564 63 A HA 0.650 4.970 4.320 0.001 0.000 0.288 63 A C -1.178 176.190 177.584 -0.361 0.000 1.164 63 A CA -0.904 50.923 52.037 -0.350 0.000 0.712 63 A CB 1.950 20.813 19.000 -0.228 0.000 1.303 63 A HN 0.712 nan 8.150 nan 0.000 0.418 64 R N 0.419 120.832 120.500 -0.145 0.000 2.518 64 R HA 0.561 4.902 4.340 0.001 0.000 0.296 64 R C -2.341 173.928 176.300 -0.051 0.000 1.080 64 R CA -0.486 55.566 56.100 -0.080 0.000 0.922 64 R CB 1.179 31.488 30.300 0.014 0.000 1.184 64 R HN 0.587 nan 8.270 nan 0.000 0.445 65 L N 5.673 126.862 121.223 -0.056 0.000 2.325 65 L HA 0.359 4.700 4.340 0.001 0.000 0.281 65 L C -0.653 176.203 176.870 -0.024 0.000 1.004 65 L CA -0.093 54.724 54.840 -0.039 0.000 0.823 65 L CB 1.458 43.488 42.059 -0.048 0.000 1.236 65 L HN 0.916 nan 8.230 nan 0.000 0.415 66 D N 3.776 124.168 120.400 -0.014 0.000 2.704 66 D HA -0.310 4.331 4.640 0.001 0.000 0.232 66 D C 0.360 176.658 176.300 -0.003 0.000 1.183 66 D CA 0.901 54.897 54.000 -0.007 0.000 0.647 66 D CB -1.348 39.447 40.800 -0.009 0.000 1.013 66 D HN 0.941 nan 8.370 nan 0.000 0.415 67 N N -0.447 118.254 118.700 0.002 0.000 2.714 67 N HA -0.272 4.469 4.740 0.001 0.000 0.250 67 N C -0.645 174.869 175.510 0.006 0.000 1.117 67 N CA 1.307 54.363 53.050 0.010 0.000 0.719 67 N CB -0.428 38.066 38.487 0.013 0.000 1.081 67 N HN 0.757 nan 8.380 nan 0.000 0.557 68 R N 1.058 121.553 120.500 -0.008 0.000 2.435 68 R HA 0.354 4.695 4.340 0.001 0.000 0.308 68 R C -2.521 173.754 176.300 -0.042 0.000 0.975 68 R CA -1.457 54.633 56.100 -0.016 0.000 0.867 68 R CB 1.424 31.711 30.300 -0.021 0.000 1.171 68 R HN -0.032 nan 8.270 nan 0.000 0.470 69 P HA 0.010 nan 4.420 nan 0.000 0.265 69 P C -0.907 176.308 177.300 -0.142 0.000 1.193 69 P CA 0.216 63.256 63.100 -0.099 0.000 0.765 69 P CB 0.964 32.663 31.700 -0.001 0.000 0.823 70 L N 2.416 123.481 121.223 -0.262 0.000 2.410 70 L HA 0.783 5.124 4.340 0.001 0.000 0.270 70 L C -0.132 176.548 176.870 -0.318 0.000 0.983 70 L CA -0.602 54.104 54.840 -0.224 0.000 0.822 70 L CB 2.149 44.090 42.059 -0.196 0.000 1.285 70 L HN 0.461 nan 8.230 nan 0.000 0.409 71 A N 3.174 125.875 122.820 -0.198 0.000 2.604 71 A HA 0.721 5.042 4.320 0.001 0.000 0.295 71 A C -1.722 175.801 177.584 -0.102 0.000 1.067 71 A CA -0.507 51.400 52.037 -0.218 0.000 0.683 71 A CB 2.328 21.315 19.000 -0.023 0.000 1.281 71 A HN 0.606 nan 8.150 nan 0.000 0.407 72 Q N 0.808 120.532 119.800 -0.128 0.000 2.289 72 Q HA 0.604 4.945 4.340 0.001 0.000 0.270 72 Q C -2.386 173.717 176.000 0.171 0.000 1.038 72 Q CA -0.713 55.093 55.803 0.005 0.000 0.812 72 Q CB 1.999 30.704 28.738 -0.054 0.000 1.300 72 Q HN 0.875 nan 8.270 nan 0.000 0.427 73 L N 5.016 126.381 121.223 0.236 0.000 2.319 73 L HA 0.569 4.909 4.340 0.001 0.000 0.281 73 L C -2.048 174.920 176.870 0.163 0.000 1.005 73 L CA -0.521 54.505 54.840 0.310 0.000 0.828 73 L CB 1.545 43.793 42.059 0.315 0.000 1.227 73 L HN 0.673 nan 8.230 nan 0.000 0.415 74 L N 4.130 125.429 121.223 0.126 0.000 2.362 74 L HA 0.514 4.855 4.340 0.001 0.000 0.275 74 L C -0.402 176.484 176.870 0.026 0.000 0.998 74 L CA -0.093 54.783 54.840 0.061 0.000 0.820 74 L CB 1.828 43.905 42.059 0.030 0.000 1.270 74 L HN 0.771 nan 8.230 nan 0.000 0.415 75 Q N 3.783 123.599 119.800 0.027 0.000 2.296 75 Q HA 0.169 4.510 4.340 0.001 0.000 0.262 75 Q C 0.291 176.284 176.000 -0.012 0.000 0.981 75 Q CA -0.421 55.384 55.803 0.003 0.000 0.905 75 Q CB 1.120 29.875 28.738 0.027 0.000 1.186 75 Q HN 0.735 nan 8.270 nan 0.000 0.399 76 M N 1.649 121.226 119.600 -0.039 0.000 2.388 76 M HA 0.089 4.569 4.480 0.001 0.000 0.265 76 M C -0.339 175.948 176.300 -0.022 0.000 1.088 76 M CA 0.916 56.196 55.300 -0.034 0.000 1.134 76 M CB -0.269 32.298 32.600 -0.054 0.000 1.384 76 M HN 0.485 nan 8.290 nan 0.000 0.447 77 D N -0.319 120.070 120.400 -0.019 0.000 2.340 77 D HA 0.586 5.227 4.640 0.001 0.000 0.240 77 D C 0.855 177.156 176.300 0.001 0.000 1.001 77 D CA 0.344 54.338 54.000 -0.010 0.000 0.888 77 D CB 1.598 42.391 40.800 -0.013 0.000 1.310 77 D HN 0.263 nan 8.370 nan 0.000 0.474 78 G N 1.484 110.287 108.800 0.004 0.000 2.528 78 G HA2 -0.209 3.752 3.960 0.001 0.000 0.262 78 G HA3 -0.209 3.752 3.960 0.001 0.000 0.262 78 G C -2.205 172.705 174.900 0.017 0.000 1.200 78 G CA -0.881 44.226 45.100 0.011 0.000 0.951 78 G HN 0.534 nan 8.290 nan 0.000 0.566 79 P HA 0.279 nan 4.420 nan 0.000 0.264 79 P C 0.298 177.619 177.300 0.035 0.000 1.183 79 P CA 0.154 63.274 63.100 0.033 0.000 0.763 79 P CB 0.329 32.054 31.700 0.042 0.000 0.807 80 R N 3.332 123.852 120.500 0.034 0.000 4.154 80 R HA 0.073 4.413 4.340 0.001 0.000 0.186 80 R C 0.324 176.657 176.300 0.054 0.000 1.750 80 R CA -0.264 55.854 56.100 0.031 0.000 1.431 80 R CB -0.433 29.877 30.300 0.017 0.000 1.383 80 R HN 0.380 nan 8.270 nan 0.000 0.788 81 R N 1.269 121.808 120.500 0.066 0.000 2.594 81 R HA 0.046 4.387 4.340 0.001 0.000 0.272 81 R C -0.601 175.759 176.300 0.101 0.000 1.074 81 R CA 0.336 56.495 56.100 0.098 0.000 1.105 81 R CB 0.675 31.034 30.300 0.097 0.000 1.008 81 R HN 0.464 nan 8.270 nan 0.000 0.472 82 E N 2.582 122.870 120.200 0.146 0.000 2.363 82 E HA 0.278 4.629 4.350 0.001 0.000 0.281 82 E C -1.906 174.794 176.600 0.167 0.000 0.953 82 E CA -0.768 55.712 56.400 0.133 0.000 0.778 82 E CB 1.994 31.736 29.700 0.070 0.000 1.220 82 E HN 0.314 nan 8.360 nan 0.000 0.431 83 V N 3.685 123.652 119.914 0.087 0.000 2.531 83 V HA 0.483 4.603 4.120 0.001 0.000 0.301 83 V C -0.061 176.027 176.094 -0.009 0.000 1.034 83 V CA -0.744 61.524 62.300 -0.053 0.000 0.865 83 V CB 1.408 33.139 31.823 -0.154 0.000 0.995 83 V HN 0.535 nan 8.190 nan 0.000 0.424 84 V N 2.100 122.000 119.914 -0.023 0.000 2.919 84 V HA 0.786 4.907 4.120 0.001 0.000 0.316 84 V C -0.730 175.337 176.094 -0.045 0.000 1.077 84 V CA -0.632 61.668 62.300 -0.001 0.000 0.977 84 V CB 1.911 33.760 31.823 0.043 0.000 1.039 84 V HN 0.935 nan 8.190 nan 0.000 0.441 85 Q N 2.125 121.909 119.800 -0.026 0.000 2.323 85 Q HA 0.614 4.955 4.340 0.001 0.000 0.271 85 Q C -1.254 174.721 176.000 -0.040 0.000 1.048 85 Q CA -0.806 54.979 55.803 -0.031 0.000 0.792 85 Q CB 2.446 31.192 28.738 0.013 0.000 1.280 85 Q HN 0.938 nan 8.270 nan 0.000 0.441 86 R N 2.876 123.356 120.500 -0.035 0.000 2.539 86 R HA 0.492 4.832 4.340 0.001 0.000 0.295 86 R C 0.039 176.323 176.300 -0.027 0.000 1.138 86 R CA 0.646 56.725 56.100 -0.036 0.000 0.936 86 R CB 0.913 31.197 30.300 -0.027 0.000 1.182 86 R HN 0.942 nan 8.270 nan 0.000 0.459 87 G N 3.558 112.342 108.800 -0.027 0.000 2.550 87 G HA2 -0.404 3.557 3.960 0.001 0.000 0.277 87 G HA3 -0.404 3.557 3.960 0.001 0.000 0.277 87 G C -0.009 174.882 174.900 -0.015 0.000 1.190 87 G CA 0.318 45.408 45.100 -0.016 0.000 0.971 87 G HN 0.782 nan 8.290 nan 0.000 0.559 88 N N 1.975 120.665 118.700 -0.016 0.000 2.389 88 N HA 0.143 4.884 4.740 0.001 0.000 0.237 88 N C -0.141 175.352 175.510 -0.028 0.000 1.148 88 N CA 0.690 53.725 53.050 -0.026 0.000 0.854 88 N CB 0.212 38.684 38.487 -0.024 0.000 1.115 88 N HN 0.804 nan 8.380 nan 0.000 0.492 89 E N 0.629 120.814 120.200 -0.026 0.000 2.199 89 E HA 0.405 4.756 4.350 0.001 0.000 0.265 89 E C -0.997 175.577 176.600 -0.044 0.000 0.882 89 E CA -0.791 55.596 56.400 -0.022 0.000 0.759 89 E CB 1.870 31.563 29.700 -0.011 0.000 1.148 89 E HN 0.086 nan 8.360 nan 0.000 0.412 90 I N 2.044 122.579 120.570 -0.058 0.000 2.389 90 I HA 0.170 4.341 4.170 0.001 0.000 0.288 90 I C -0.460 175.517 176.117 -0.234 0.000 0.999 90 I CA -0.202 61.006 61.300 -0.152 0.000 1.129 90 I CB 1.865 39.760 38.000 -0.175 0.000 1.288 90 I HN 0.307 nan 8.210 nan 0.000 0.444 91 S N 5.672 121.192 115.700 -0.301 0.000 2.472 91 S HA 0.622 5.093 4.470 0.001 0.000 0.303 91 S C -1.008 173.216 174.600 -0.627 0.000 1.099 91 S CA -0.555 57.414 58.200 -0.384 0.000 1.077 91 S CB 0.718 63.807 63.200 -0.185 0.000 1.031 91 S HN 0.291 nan 8.310 nan 0.000 0.487 92 Y N 1.518 121.337 120.300 -0.802 0.000 2.331 92 Y HA 0.563 5.114 4.550 0.001 0.000 0.338 92 Y C -0.517 174.943 175.900 -0.732 0.000 0.992 92 Y CA -0.804 56.902 58.100 -0.657 0.000 1.121 92 Y CB 0.806 38.743 38.460 -0.873 0.000 1.184 92 Y HN 0.535 nan 8.280 nan 0.000 0.469 93 F N 2.040 121.978 119.950 -0.020 0.000 2.507 93 F HA 0.495 5.023 4.527 0.001 0.000 0.325 93 F C -0.479 175.350 175.800 0.048 0.000 1.116 93 F CA -0.916 57.090 58.000 0.009 0.000 0.930 93 F CB 2.147 41.140 39.000 -0.012 0.000 1.146 93 F HN 0.407 nan 8.300 nan 0.000 0.447 94 E N 4.213 124.535 120.200 0.205 0.000 2.404 94 E HA 0.384 4.735 4.350 0.001 0.000 0.298 94 E C -3.148 173.528 176.600 0.127 0.000 0.908 94 E CA -2.338 54.154 56.400 0.154 0.000 0.808 94 E CB 1.494 31.278 29.700 0.140 0.000 1.380 94 E HN 0.095 nan 8.360 nan 0.000 0.392 95 P HA 0.084 nan 4.420 nan 0.000 0.255 95 P C 0.819 178.162 177.300 0.073 0.000 1.141 95 P CA 2.273 65.425 63.100 0.087 0.000 0.767 95 P CB 0.380 32.121 31.700 0.068 0.000 0.726 96 G N 1.999 110.841 108.800 0.070 0.000 2.195 96 G HA2 -0.192 3.768 3.960 0.001 0.000 0.246 96 G HA3 -0.192 3.768 3.960 0.001 0.000 0.246 96 G C -0.199 174.737 174.900 0.059 0.000 0.984 96 G CA -0.452 44.682 45.100 0.057 0.000 0.633 96 G HN 0.551 nan 8.290 nan 0.000 0.525 97 L N 0.788 122.056 121.223 0.075 0.000 2.342 97 L HA 0.660 5.001 4.340 0.001 0.000 0.271 97 L C -0.361 176.563 176.870 0.091 0.000 1.008 97 L CA -0.707 54.181 54.840 0.080 0.000 0.818 97 L CB 1.595 43.712 42.059 0.098 0.000 1.296 97 L HN 0.018 nan 8.230 nan 0.000 0.427 98 E N 3.772 124.026 120.200 0.089 0.000 2.299 98 E HA 0.228 4.579 4.350 0.001 0.000 0.272 98 E C -2.124 174.573 176.600 0.162 0.000 1.043 98 E CA -1.606 54.852 56.400 0.095 0.000 0.895 98 E CB 0.610 30.349 29.700 0.066 0.000 1.011 98 E HN 0.318 nan 8.360 nan 0.000 0.432 99 P HA 0.151 nan 4.420 nan 0.000 0.269 99 P C -0.764 176.573 177.300 0.061 0.000 1.215 99 P CA 0.107 63.138 63.100 -0.114 0.000 0.780 99 P CB 0.329 31.850 31.700 -0.299 0.000 0.898 100 F N -2.574 117.275 119.950 -0.168 0.000 2.741 100 F HA 0.695 5.223 4.527 0.001 0.000 0.311 100 F C -1.258 174.537 175.800 -0.009 0.000 1.149 100 F CA -0.783 57.172 58.000 -0.075 0.000 0.930 100 F CB 0.871 39.839 39.000 -0.053 0.000 1.312 100 F HN 0.062 nan 8.300 nan 0.000 0.450 101 T N 2.655 117.306 114.554 0.162 0.000 2.907 101 T HA 0.832 5.183 4.350 0.001 0.000 0.292 101 T C -1.023 173.805 174.700 0.214 0.000 1.043 101 T CA -0.757 61.399 62.100 0.094 0.000 1.003 101 T CB 1.878 70.762 68.868 0.026 0.000 1.084 101 T HN 0.669 nan 8.240 nan 0.000 0.483 102 L N 1.429 122.759 121.223 0.177 0.000 2.424 102 L HA 0.504 4.845 4.340 0.001 0.000 0.258 102 L C -0.105 176.807 176.870 0.071 0.000 0.995 102 L CA -1.149 53.785 54.840 0.157 0.000 0.821 102 L CB 2.268 44.469 42.059 0.236 0.000 1.383 102 L HN 0.574 nan 8.230 nan 0.000 0.410 103 N N -0.263 118.458 118.700 0.034 0.000 2.444 103 N HA 0.598 5.338 4.740 0.001 0.000 0.255 103 N C -0.239 175.248 175.510 -0.038 0.000 1.255 103 N CA 0.250 53.296 53.050 -0.006 0.000 0.933 103 N CB 1.079 39.557 38.487 -0.014 0.000 1.143 103 N HN 0.793 nan 8.380 nan 0.000 0.453 104 G N 0.124 108.876 108.800 -0.079 0.000 2.380 104 G HA2 -0.008 3.953 3.960 0.001 0.000 0.305 104 G HA3 -0.008 3.953 3.960 0.001 0.000 0.305 104 G C -0.634 174.157 174.900 -0.181 0.000 1.672 104 G CA -0.588 44.413 45.100 -0.166 0.000 0.904 104 G HN 0.491 nan 8.290 nan 0.000 0.686 105 D N -0.440 119.800 120.400 -0.267 0.000 2.277 105 D HA 0.111 4.752 4.640 0.001 0.000 0.208 105 D C 0.525 176.780 176.300 -0.075 0.000 0.962 105 D CA 1.796 55.714 54.000 -0.136 0.000 0.865 105 D CB 0.182 40.946 40.800 -0.060 0.000 0.939 105 D HN 0.593 nan 8.370 nan 0.000 0.510 106 Y N -2.238 117.935 120.300 -0.212 0.000 2.624 106 Y HA 0.424 4.975 4.550 0.001 0.000 0.334 106 Y C -1.039 174.674 175.900 -0.312 0.000 1.155 106 Y CA -1.423 56.467 58.100 -0.350 0.000 1.046 106 Y CB 0.363 38.264 38.460 -0.932 0.000 1.316 106 Y HN -0.343 nan 8.280 nan 0.000 0.457 107 I N 3.479 124.062 120.570 0.023 0.000 2.494 107 I HA 0.135 4.306 4.170 0.001 0.000 0.289 107 I C -0.190 175.997 176.117 0.117 0.000 1.106 107 I CA -0.443 60.887 61.300 0.049 0.000 1.369 107 I CB 0.439 38.517 38.000 0.130 0.000 1.410 107 I HN 0.427 nan 8.210 nan 0.000 0.523 108 V N 7.077 127.065 119.914 0.123 0.000 2.529 108 V HA -0.031 4.089 4.120 0.001 0.000 0.292 108 V C 0.538 176.759 176.094 0.212 0.000 1.028 108 V CA 0.638 63.063 62.300 0.209 0.000 1.074 108 V CB 0.632 32.555 31.823 0.166 0.000 0.958 108 V HN 0.906 nan 8.190 nan 0.000 0.481 109 D N 2.163 122.697 120.400 0.223 0.000 3.099 109 D HA -0.178 4.462 4.640 0.001 0.000 0.213 109 D C 1.474 177.890 176.300 0.195 0.000 1.121 109 D CA 1.338 55.459 54.000 0.201 0.000 0.951 109 D CB -1.089 39.834 40.800 0.205 0.000 1.102 109 D HN 0.830 nan 8.370 nan 0.000 0.423 110 S N -1.382 114.405 115.700 0.145 0.000 2.404 110 S HA 0.229 4.700 4.470 0.001 0.000 0.223 110 S C 0.877 175.424 174.600 -0.088 0.000 1.040 110 S CA 0.038 58.284 58.200 0.077 0.000 0.957 110 S CB 0.675 63.804 63.200 -0.119 0.000 0.826 110 S HN 0.329 nan 8.310 nan 0.000 0.491 111 L N 1.023 122.112 121.223 -0.224 0.000 2.309 111 L HA 0.592 4.932 4.340 0.001 0.000 0.261 111 L C -2.943 173.662 176.870 -0.441 0.000 1.021 111 L CA -2.843 51.632 54.840 -0.609 0.000 0.823 111 L CB 1.964 43.490 42.059 -0.887 0.000 1.366 111 L HN -0.087 nan 8.230 nan 0.000 0.423 112 P HA 0.149 nan 4.420 nan 0.000 0.271 112 P C 0.219 177.296 177.300 -0.371 0.000 1.218 112 P CA -0.070 62.830 63.100 -0.333 0.000 0.780 112 P CB 0.887 32.377 31.700 -0.349 0.000 0.901 113 S N 1.594 117.211 115.700 -0.138 0.000 2.407 113 S HA -0.214 4.257 4.470 0.001 0.000 0.235 113 S C 1.689 176.020 174.600 -0.448 0.000 1.036 113 S CA 1.226 59.331 58.200 -0.157 0.000 1.013 113 S CB -0.876 62.316 63.200 -0.013 0.000 0.820 113 S HN 0.466 nan 8.310 nan 0.000 0.476 114 L N 1.685 122.490 121.223 -0.696 0.000 2.129 114 L HA -0.106 4.235 4.340 0.001 0.000 0.212 114 L C 1.651 178.127 176.870 -0.656 0.000 1.087 114 L CA 1.616 55.974 54.840 -0.802 0.000 0.757 114 L CB -0.491 40.895 42.059 -1.121 0.000 0.896 114 L HN 0.234 nan 8.230 nan 0.000 0.434 115 I N -1.377 118.748 120.570 -0.741 0.000 2.830 115 I HA -0.203 3.968 4.170 0.001 0.000 0.263 115 I C 1.318 176.904 176.117 -0.884 0.000 1.230 115 I CA 1.142 61.950 61.300 -0.820 0.000 1.480 115 I CB -1.377 36.002 38.000 -1.036 0.000 1.095 115 I HN 0.330 nan 8.210 nan 0.000 0.455 116 Y N -0.036 119.884 120.300 -0.634 0.000 2.584 116 Y HA 0.198 4.749 4.550 0.001 0.000 0.254 116 Y C 1.310 176.863 175.900 -0.578 0.000 1.177 116 Y CA -0.375 57.309 58.100 -0.692 0.000 1.216 116 Y CB 0.280 37.937 38.460 -1.340 0.000 1.172 116 Y HN -0.087 nan 8.280 nan 0.000 0.529 117 T N 0.519 114.725 114.554 -0.580 0.000 2.909 117 T HA 0.055 4.406 4.350 0.001 0.000 0.286 117 T C -0.380 173.851 174.700 -0.781 0.000 1.002 117 T CA -0.650 61.060 62.100 -0.650 0.000 1.074 117 T CB 0.745 69.141 68.868 -0.787 0.000 0.984 117 T HN 0.140 nan 8.240 nan 0.000 0.495 118 D N 3.939 124.044 120.400 -0.491 0.000 2.422 118 D HA 0.088 4.728 4.640 0.001 0.000 0.227 118 D C 0.501 176.605 176.300 -0.326 0.000 1.190 118 D CA -0.397 53.402 54.000 -0.335 0.000 0.905 118 D CB -0.088 40.619 40.800 -0.156 0.000 1.034 118 D HN 0.499 nan 8.370 nan 0.000 0.507 119 F N 2.508 122.357 119.950 -0.169 0.000 2.546 119 F HA -0.018 4.510 4.527 0.001 0.000 0.298 119 F C 2.268 178.084 175.800 0.027 0.000 1.120 119 F CA 0.558 58.468 58.000 -0.152 0.000 1.456 119 F CB -0.045 38.740 39.000 -0.358 0.000 1.088 119 F HN 0.301 nan 8.300 nan 0.000 0.572 120 K N -0.028 120.449 120.400 0.128 0.000 2.076 120 K HA -0.087 4.234 4.320 0.001 0.000 0.204 120 K C 2.299 178.930 176.600 0.051 0.000 1.051 120 K CA 0.685 57.032 56.287 0.101 0.000 0.949 120 K CB -0.151 32.382 32.500 0.055 0.000 0.726 120 K HN 0.139 nan 8.250 nan 0.000 0.443 121 R N 0.927 121.436 120.500 0.014 0.000 2.120 121 R HA -0.114 4.226 4.340 0.001 0.000 0.234 121 R C 1.844 178.101 176.300 -0.072 0.000 1.123 121 R CA 0.997 57.104 56.100 0.010 0.000 0.975 121 R CB -0.028 30.282 30.300 0.017 0.000 0.866 121 R HN 0.026 nan 8.270 nan 0.000 0.446 122 L N 1.059 122.195 121.223 -0.144 0.000 2.240 122 L HA -0.043 4.298 4.340 0.001 0.000 0.211 122 L C 2.428 179.049 176.870 -0.416 0.000 1.106 122 L CA 1.662 56.252 54.840 -0.417 0.000 0.793 122 L CB -0.344 41.598 42.059 -0.196 0.000 0.927 122 L HN 0.287 nan 8.230 nan 0.000 0.446 123 S N -0.522 115.085 115.700 -0.155 0.000 2.402 123 S HA -0.125 4.345 4.470 0.001 0.000 0.233 123 S C -0.310 174.142 174.600 -0.247 0.000 1.030 123 S CA 1.052 59.075 58.200 -0.295 0.000 1.003 123 S CB -1.835 61.289 63.200 -0.126 0.000 0.813 123 S HN 0.280 nan 8.310 nan 0.000 0.477 124 P HA -0.060 nan 4.420 nan 0.000 0.218 124 P C 0.979 178.332 177.300 0.088 0.000 1.149 124 P CA 1.066 64.172 63.100 0.010 0.000 0.817 124 P CB -0.210 31.580 31.700 0.150 0.000 0.785 125 Y N -6.511 113.807 120.300 0.031 0.000 2.527 125 Y HA 0.434 4.985 4.550 0.001 0.000 0.247 125 Y C 0.189 176.041 175.900 -0.080 0.000 1.138 125 Y CA -1.046 57.044 58.100 -0.015 0.000 1.228 125 Y CB -0.335 38.116 38.460 -0.015 0.000 1.252 125 Y HN -0.210 nan 8.280 nan 0.000 0.531 126 Y N 1.465 121.611 120.300 -0.256 0.000 2.487 126 Y HA 0.518 5.068 4.550 0.001 0.000 0.337 126 Y C -0.766 174.892 175.900 -0.404 0.000 1.076 126 Y CA -1.421 56.567 58.100 -0.186 0.000 1.115 126 Y CB 1.500 39.922 38.460 -0.064 0.000 1.235 126 Y HN -0.071 nan 8.280 nan 0.000 0.468 127 D N 2.006 122.378 120.400 -0.048 0.000 2.344 127 D HA 0.321 4.961 4.640 0.001 0.000 0.239 127 D C -1.283 175.052 176.300 0.058 0.000 1.064 127 D CA -0.113 53.807 54.000 -0.134 0.000 0.829 127 D CB 0.559 41.343 40.800 -0.027 0.000 1.129 127 D HN 0.269 nan 8.370 nan 0.000 0.506 128 F N 3.364 123.313 119.950 -0.003 0.000 2.335 128 F HA 0.399 4.927 4.527 0.001 0.000 0.365 128 F C 0.387 176.143 175.800 -0.074 0.000 1.122 128 F CA -0.919 57.036 58.000 -0.074 0.000 1.151 128 F CB 0.509 39.415 39.000 -0.156 0.000 1.282 128 F HN 0.045 nan 8.300 nan 0.000 0.513 129 I N 2.279 122.915 120.570 0.109 0.000 2.339 129 I HA 0.148 4.319 4.170 0.001 0.000 0.290 129 I C 0.337 176.437 176.117 -0.029 0.000 0.994 129 I CA -0.619 60.697 61.300 0.027 0.000 1.191 129 I CB 1.704 39.717 38.000 0.021 0.000 1.343 129 I HN 0.410 nan 8.210 nan 0.000 0.458 130 S N 4.665 120.341 115.700 -0.041 0.000 2.488 130 S HA 0.202 4.673 4.470 0.001 0.000 0.278 130 S C 0.782 175.335 174.600 -0.078 0.000 1.259 130 S CA -0.529 57.627 58.200 -0.074 0.000 1.061 130 S CB 0.790 63.954 63.200 -0.060 0.000 0.910 130 S HN 0.452 nan 8.310 nan 0.000 0.491 131 V N 4.833 124.676 119.914 -0.118 0.000 3.471 131 V HA 0.425 4.546 4.120 0.001 0.000 0.258 131 V C 1.403 177.441 176.094 -0.094 0.000 1.192 131 V CA 0.901 63.134 62.300 -0.111 0.000 1.116 131 V CB -0.761 30.960 31.823 -0.171 0.000 0.792 131 V HN 1.142 nan 8.190 nan 0.000 0.459 132 G N 0.511 109.250 108.800 -0.101 0.000 2.260 132 G HA2 0.122 4.083 3.960 0.001 0.000 0.250 132 G HA3 0.122 4.083 3.960 0.001 0.000 0.250 132 G C -1.091 173.768 174.900 -0.069 0.000 1.340 132 G CA -0.865 44.195 45.100 -0.067 0.000 1.056 132 G HN 0.210 nan 8.290 nan 0.000 0.471 133 R N -0.883 119.599 120.500 -0.029 0.000 2.725 133 R HA 0.827 5.168 4.340 0.001 0.000 0.277 133 R C -0.721 175.604 176.300 0.041 0.000 0.987 133 R CA -0.328 55.770 56.100 -0.002 0.000 0.901 133 R CB 2.352 32.652 30.300 -0.000 0.000 1.207 133 R HN 0.815 nan 8.270 nan 0.000 0.463 134 T N 0.006 114.613 114.554 0.090 0.000 2.693 134 T HA 0.342 4.692 4.350 0.001 0.000 0.304 134 T C -1.662 173.119 174.700 0.135 0.000 1.471 134 T CA -0.826 61.350 62.100 0.126 0.000 0.993 134 T CB 1.512 70.497 68.868 0.195 0.000 1.554 134 T HN 0.568 nan 8.240 nan 0.000 0.496 135 R N 1.998 122.562 120.500 0.107 0.000 2.265 135 R HA 0.697 5.038 4.340 0.001 0.000 0.319 135 R C -1.113 175.219 176.300 0.054 0.000 1.006 135 R CA -0.501 55.645 56.100 0.076 0.000 0.880 135 R CB 0.310 30.640 30.300 0.050 0.000 1.077 135 R HN 0.455 nan 8.270 nan 0.000 0.454 136 I N 3.790 124.384 120.570 0.040 0.000 2.586 136 I HA 0.233 4.404 4.170 0.001 0.000 0.288 136 I C 0.007 176.126 176.117 0.004 0.000 1.147 136 I CA -0.460 60.823 61.300 -0.028 0.000 1.047 136 I CB 1.492 39.443 38.000 -0.083 0.000 1.244 136 I HN 0.953 nan 8.210 nan 0.000 0.429 137 A N 5.002 127.821 122.820 -0.002 0.000 2.791 137 A HA -0.226 4.095 4.320 0.001 0.000 0.292 137 A C 0.771 178.416 177.584 0.101 0.000 1.487 137 A CA 1.309 53.378 52.037 0.054 0.000 0.760 137 A CB -1.807 17.241 19.000 0.081 0.000 1.031 137 A HN 1.041 nan 8.150 nan 0.000 0.503 138 D N -2.363 118.074 120.400 0.062 0.000 2.772 138 D HA -0.176 4.465 4.640 0.001 0.000 0.233 138 D C 0.083 176.433 176.300 0.083 0.000 1.143 138 D CA 1.970 56.006 54.000 0.060 0.000 0.700 138 D CB -0.391 40.437 40.800 0.047 0.000 1.076 138 D HN 0.855 nan 8.370 nan 0.000 0.430 139 R N -0.194 120.360 120.500 0.090 0.000 2.725 139 R HA 0.541 4.882 4.340 0.001 0.000 0.277 139 R C -0.710 175.634 176.300 0.075 0.000 0.987 139 R CA -1.145 55.014 56.100 0.098 0.000 0.901 139 R CB 1.146 31.532 30.300 0.144 0.000 1.207 139 R HN 0.130 nan 8.270 nan 0.000 0.463 140 L N 1.940 123.201 121.223 0.063 0.000 2.319 140 L HA 0.355 4.696 4.340 0.001 0.000 0.280 140 L C -0.932 175.971 176.870 0.055 0.000 1.099 140 L CA -0.025 54.847 54.840 0.055 0.000 0.828 140 L CB 0.458 42.540 42.059 0.038 0.000 1.150 140 L HN 0.598 nan 8.230 nan 0.000 0.442 141 C N 3.579 122.923 119.300 0.072 0.000 2.561 141 C HA 0.552 5.013 4.460 0.001 0.000 0.319 141 C C -0.260 174.749 174.990 0.032 0.000 1.198 141 C CA -1.011 58.048 59.018 0.068 0.000 1.665 141 C CB 1.658 29.488 27.740 0.150 0.000 2.258 141 C HN 0.663 nan 8.230 nan 0.000 0.493 142 E N 1.517 121.706 120.200 -0.020 0.000 2.229 142 E HA 0.327 4.678 4.350 0.001 0.000 0.283 142 E C -0.749 175.768 176.600 -0.139 0.000 1.030 142 E CA -0.022 56.334 56.400 -0.073 0.000 0.836 142 E CB 1.395 31.041 29.700 -0.091 0.000 1.068 142 E HN 0.462 nan 8.360 nan 0.000 0.401 143 V N 5.741 125.528 119.914 -0.213 0.000 2.364 143 V HA 0.389 4.509 4.120 0.001 0.000 0.272 143 V C 0.452 176.330 176.094 -0.359 0.000 1.036 143 V CA -0.415 61.622 62.300 -0.438 0.000 0.880 143 V CB 0.462 31.958 31.823 -0.545 0.000 0.991 143 V HN 0.472 nan 8.190 nan 0.000 0.460 144 I N 4.665 125.008 120.570 -0.378 0.000 2.608 144 I HA 0.589 4.759 4.170 0.001 0.000 0.295 144 I C -0.051 175.927 176.117 -0.232 0.000 1.049 144 I CA -0.750 60.389 61.300 -0.267 0.000 1.063 144 I CB 2.308 40.151 38.000 -0.261 0.000 1.248 144 I HN 0.503 nan 8.210 nan 0.000 0.424 145 R N 4.447 124.874 120.500 -0.121 0.000 2.393 145 R HA 0.706 5.047 4.340 0.001 0.000 0.310 145 R C -1.704 174.650 176.300 0.091 0.000 0.968 145 R CA -0.498 55.590 56.100 -0.020 0.000 0.867 145 R CB 1.676 31.973 30.300 -0.006 0.000 1.124 145 R HN 0.462 nan 8.270 nan 0.000 0.450 146 V N 5.747 125.774 119.914 0.188 0.000 2.350 146 V HA 0.386 4.506 4.120 0.001 0.000 0.285 146 V C -0.745 175.634 176.094 0.475 0.000 1.014 146 V CA -0.598 61.909 62.300 0.344 0.000 0.831 146 V CB 1.645 33.631 31.823 0.271 0.000 1.000 146 V HN 0.509 nan 8.190 nan 0.000 0.433 147 V N 3.435 123.638 119.914 0.481 0.000 2.638 147 V HA 0.723 4.843 4.120 0.001 0.000 0.306 147 V C 0.359 176.570 176.094 0.195 0.000 1.052 147 V CA -0.987 61.532 62.300 0.364 0.000 0.885 147 V CB 1.871 33.809 31.823 0.191 0.000 0.999 147 V HN 0.896 nan 8.190 nan 0.000 0.424 148 A N 3.950 126.710 122.820 -0.100 0.000 2.488 148 A HA 0.358 4.679 4.320 0.001 0.000 0.249 148 A C 1.295 178.773 177.584 -0.178 0.000 1.083 148 A CA -0.026 51.654 52.037 -0.596 0.000 0.768 148 A CB 0.009 18.724 19.000 -0.474 0.000 1.017 148 A HN 0.936 nan 8.150 nan 0.000 0.496 149 R N 1.119 121.535 120.500 -0.140 0.000 2.091 149 R HA -0.166 4.175 4.340 0.001 0.000 0.238 149 R C 1.285 177.581 176.300 -0.007 0.000 1.136 149 R CA 1.767 57.843 56.100 -0.040 0.000 0.959 149 R CB -0.189 30.099 30.300 -0.019 0.000 0.856 149 R HN 0.959 nan 8.270 nan 0.000 0.437 150 D N -0.599 119.801 120.400 0.000 0.000 2.351 150 D HA -0.066 4.575 4.640 0.001 0.000 0.216 150 D C 1.145 177.474 176.300 0.048 0.000 0.968 150 D CA 1.163 55.185 54.000 0.037 0.000 0.899 150 D CB -0.299 40.533 40.800 0.055 0.000 0.907 150 D HN 0.345 nan 8.370 nan 0.000 0.514 151 G N -0.190 108.626 108.800 0.027 0.000 2.153 151 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 151 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 151 G C 0.947 175.873 174.900 0.042 0.000 0.994 151 G CA 1.103 46.224 45.100 0.036 0.000 0.698 151 G HN 0.703 nan 8.290 nan 0.000 0.521 152 T N -3.061 111.525 114.554 0.053 0.000 3.107 152 T HA 0.504 4.855 4.350 0.001 0.000 0.249 152 T C 1.052 175.732 174.700 -0.033 0.000 1.096 152 T CA 0.602 62.734 62.100 0.053 0.000 1.012 152 T CB 0.594 69.544 68.868 0.138 0.000 0.977 152 T HN 0.568 nan 8.240 nan 0.000 0.527 153 R N -0.676 119.805 120.500 -0.032 0.000 2.939 153 R HA 0.601 4.942 4.340 0.001 0.000 0.254 153 R C -1.065 175.175 176.300 -0.100 0.000 1.123 153 R CA -1.001 55.001 56.100 -0.163 0.000 1.020 153 R CB 0.891 31.160 30.300 -0.052 0.000 1.206 153 R HN 0.107 nan 8.270 nan 0.000 0.491 154 Y N 0.195 120.300 120.300 -0.326 0.000 2.357 154 Y HA 0.160 4.711 4.550 0.002 0.000 0.340 154 Y C 0.880 176.789 175.900 0.015 0.000 1.260 154 Y CA -0.622 57.344 58.100 -0.223 0.000 1.425 154 Y CB 0.774 39.007 38.460 -0.379 0.000 1.326 154 Y HN 0.487 nan 8.280 nan 0.000 0.580 155 S N 0.660 116.514 115.700 0.257 0.000 2.566 155 S HA 0.699 5.170 4.470 0.001 0.000 0.298 155 S C -1.561 173.187 174.600 0.247 0.000 1.083 155 S CA -0.803 57.591 58.200 0.324 0.000 0.978 155 S CB 1.264 64.611 63.200 0.246 0.000 1.073 155 S HN 0.403 nan 8.310 nan 0.000 0.491 156 Y N 0.534 121.024 120.300 0.316 0.000 2.446 156 Y HA 0.663 5.213 4.550 0.001 0.000 0.338 156 Y C -0.005 175.961 175.900 0.111 0.000 1.055 156 Y CA -1.010 57.217 58.100 0.212 0.000 1.101 156 Y CB 1.614 40.172 38.460 0.164 0.000 1.221 156 Y HN 0.613 nan 8.280 nan 0.000 0.460 157 I N 3.398 124.143 120.570 0.291 0.000 2.498 157 I HA 0.476 4.647 4.170 0.001 0.000 0.290 157 I C -1.307 174.838 176.117 0.046 0.000 1.032 157 I CA -1.000 60.310 61.300 0.018 0.000 1.073 157 I CB 1.964 39.899 38.000 -0.108 0.000 1.251 157 I HN 0.269 nan 8.210 nan 0.000 0.426 158 V N 6.533 126.352 119.914 -0.159 0.000 2.789 158 V HA 0.533 4.654 4.120 0.001 0.000 0.311 158 V C -1.575 174.456 176.094 -0.105 0.000 1.073 158 V CA -0.295 62.022 62.300 0.027 0.000 0.921 158 V CB 2.605 34.390 31.823 -0.062 0.000 1.009 158 V HN 0.670 nan 8.190 nan 0.000 0.426 159 W N 8.123 129.399 121.300 -0.040 0.000 2.318 159 W HA 0.527 5.188 4.660 0.001 0.000 0.315 159 W C -0.181 176.288 176.519 -0.084 0.000 1.033 159 W CA -0.676 56.640 57.345 -0.049 0.000 1.275 159 W CB 1.684 31.129 29.460 -0.025 0.000 1.250 159 W HN 0.624 nan 8.180 nan 0.000 0.421 160 M N 0.948 120.583 119.600 0.058 0.000 2.436 160 M HA 0.398 4.879 4.480 0.001 0.000 0.331 160 M C -0.410 175.873 176.300 -0.028 0.000 1.135 160 M CA -0.732 54.551 55.300 -0.028 0.000 0.987 160 M CB 1.854 34.392 32.600 -0.104 0.000 1.687 160 M HN 0.126 nan 8.290 nan 0.000 0.445 161 D N 2.662 123.022 120.400 -0.066 0.000 2.412 161 D HA 0.036 4.677 4.640 0.001 0.000 0.257 161 D C 1.271 177.555 176.300 -0.026 0.000 1.217 161 D CA 0.463 54.441 54.000 -0.036 0.000 0.897 161 D CB 1.296 42.055 40.800 -0.069 0.000 1.132 161 D HN 0.805 nan 8.370 nan 0.000 0.493 162 T N 0.944 115.497 114.554 -0.002 0.000 2.929 162 T HA -0.207 4.144 4.350 0.001 0.000 0.271 162 T C 1.464 176.162 174.700 -0.004 0.000 1.085 162 T CA 1.437 63.530 62.100 -0.010 0.000 1.125 162 T CB -0.084 68.783 68.868 -0.002 0.000 0.874 162 T HN 0.570 nan 8.240 nan 0.000 0.494 163 E N 1.585 121.796 120.200 0.018 0.000 2.038 163 E HA -0.057 4.294 4.350 0.001 0.000 0.190 163 E C 2.424 179.036 176.600 0.021 0.000 0.967 163 E CA 1.003 57.419 56.400 0.027 0.000 0.816 163 E CB -0.058 29.674 29.700 0.053 0.000 0.784 163 E HN 0.622 nan 8.360 nan 0.000 0.456 164 S N -0.628 115.095 115.700 0.039 0.000 2.470 164 S HA 0.023 4.494 4.470 0.001 0.000 0.225 164 S C 0.754 175.316 174.600 -0.063 0.000 1.006 164 S CA 0.672 58.880 58.200 0.013 0.000 0.934 164 S CB 0.131 63.377 63.200 0.076 0.000 0.778 164 S HN 0.235 nan 8.310 nan 0.000 0.517 165 K N -0.397 119.953 120.400 -0.083 0.000 3.548 165 K HA -0.095 4.226 4.320 0.001 0.000 0.296 165 K C -0.187 176.300 176.600 -0.190 0.000 1.324 165 K CA 0.673 56.887 56.287 -0.121 0.000 0.976 165 K CB -2.594 29.840 32.500 -0.110 0.000 1.294 165 K HN 0.510 nan 8.250 nan 0.000 0.464 166 L N 3.448 124.521 121.223 -0.249 0.000 2.461 166 L HA 0.156 4.497 4.340 0.001 0.000 0.272 166 L C -1.493 175.195 176.870 -0.304 0.000 1.197 166 L CA -1.539 53.083 54.840 -0.363 0.000 0.836 166 L CB 0.056 41.806 42.059 -0.514 0.000 1.105 166 L HN -0.130 nan 8.230 nan 0.000 0.477 167 P HA 0.031 nan 4.420 nan 0.000 0.271 167 P C -0.120 177.144 177.300 -0.061 0.000 1.226 167 P CA -0.170 62.840 63.100 -0.150 0.000 0.765 167 P CB 1.212 32.772 31.700 -0.234 0.000 0.835 168 M N 2.121 121.703 119.600 -0.030 0.000 2.615 168 M HA 0.172 4.653 4.480 0.001 0.000 0.262 168 M C 1.029 177.314 176.300 -0.025 0.000 1.198 168 M CA 0.801 56.045 55.300 -0.093 0.000 1.165 168 M CB -0.091 32.445 32.600 -0.106 0.000 1.310 168 M HN 0.418 nan 8.290 nan 0.000 0.494 169 R N 0.091 120.670 120.500 0.132 0.000 2.604 169 R HA 0.604 4.945 4.340 0.001 0.000 0.270 169 R C -2.079 174.465 176.300 0.407 0.000 1.052 169 R CA -0.260 55.905 56.100 0.108 0.000 0.902 169 R CB 2.489 32.550 30.300 -0.397 0.000 1.233 169 R HN -0.083 nan 8.270 nan 0.000 0.455 170 V N 3.171 123.336 119.914 0.417 0.000 2.567 170 V HA 0.311 4.432 4.120 0.001 0.000 0.298 170 V C -1.386 174.959 176.094 0.418 0.000 1.047 170 V CA -0.883 61.672 62.300 0.426 0.000 0.880 170 V CB 2.004 33.941 31.823 0.191 0.000 1.009 170 V HN 0.739 nan 8.190 nan 0.000 0.429 171 D N 3.486 124.195 120.400 0.514 0.000 2.256 171 D HA 0.581 5.222 4.640 0.001 0.000 0.240 171 D C -0.615 175.871 176.300 0.310 0.000 1.062 171 D CA -0.243 53.979 54.000 0.370 0.000 0.832 171 D CB 2.233 43.281 40.800 0.414 0.000 1.135 171 D HN 0.412 nan 8.370 nan 0.000 0.484 172 L N 3.663 124.974 121.223 0.145 0.000 2.272 172 L HA 0.468 4.809 4.340 0.001 0.000 0.289 172 L C -1.498 175.320 176.870 -0.088 0.000 1.032 172 L CA -0.202 54.580 54.840 -0.097 0.000 0.810 172 L CB 0.399 42.361 42.059 -0.162 0.000 1.205 172 L HN 0.302 nan 8.230 nan 0.000 0.422 173 L N 3.521 124.704 121.223 -0.068 0.000 2.342 173 L HA 0.507 4.848 4.340 0.001 0.000 0.271 173 L C -0.352 176.475 176.870 -0.071 0.000 1.008 173 L CA -1.059 53.755 54.840 -0.044 0.000 0.818 173 L CB 1.809 43.897 42.059 0.048 0.000 1.296 173 L HN 0.551 nan 8.230 nan 0.000 0.427 174 D N 0.737 121.084 120.400 -0.087 0.000 2.360 174 D HA 0.096 4.737 4.640 0.001 0.000 0.242 174 D C 1.168 177.530 176.300 0.104 0.000 1.184 174 D CA -0.033 53.970 54.000 0.005 0.000 0.930 174 D CB 0.995 41.785 40.800 -0.017 0.000 1.161 174 D HN 0.376 nan 8.370 nan 0.000 0.447 175 R N 0.603 121.197 120.500 0.157 0.000 2.154 175 R HA -0.127 4.214 4.340 0.001 0.000 0.248 175 R C 0.215 176.554 176.300 0.065 0.000 1.155 175 R CA 1.289 57.449 56.100 0.099 0.000 0.979 175 R CB -0.077 30.264 30.300 0.070 0.000 0.869 175 R HN 0.502 nan 8.270 nan 0.000 0.452 176 D N -1.213 119.219 120.400 0.053 0.000 2.463 176 D HA 0.143 4.784 4.640 0.001 0.000 0.224 176 D C 0.824 177.145 176.300 0.035 0.000 1.174 176 D CA 0.489 54.512 54.000 0.038 0.000 0.829 176 D CB 1.048 41.864 40.800 0.027 0.000 0.993 176 D HN 0.414 nan 8.370 nan 0.000 0.497 177 G N 1.378 110.203 108.800 0.040 0.000 2.175 177 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 177 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 177 G C 0.183 175.100 174.900 0.028 0.000 0.982 177 G CA -0.353 44.770 45.100 0.039 0.000 0.641 177 G HN 0.369 nan 8.290 nan 0.000 0.527 178 E N 1.641 121.848 120.200 0.012 0.000 2.324 178 E HA 0.390 4.741 4.350 0.001 0.000 0.271 178 E C 0.157 176.743 176.600 -0.022 0.000 1.028 178 E CA 0.154 56.552 56.400 -0.003 0.000 0.890 178 E CB 0.567 30.259 29.700 -0.014 0.000 1.004 178 E HN 0.162 nan 8.360 nan 0.000 0.431 179 T N 4.071 118.623 114.554 -0.004 0.000 2.834 179 T HA 0.082 4.433 4.350 0.001 0.000 0.298 179 T C 1.155 175.831 174.700 -0.040 0.000 0.966 179 T CA 0.006 62.104 62.100 -0.004 0.000 1.141 179 T CB 0.374 69.260 68.868 0.031 0.000 0.905 179 T HN 0.387 nan 8.240 nan 0.000 0.535 180 L N 1.970 123.142 121.223 -0.085 0.000 2.425 180 L HA 0.399 4.740 4.340 0.001 0.000 0.215 180 L C 1.037 177.883 176.870 -0.039 0.000 1.065 180 L CA 0.450 55.223 54.840 -0.113 0.000 0.842 180 L CB 0.347 42.241 42.059 -0.274 0.000 1.033 180 L HN 0.594 nan 8.230 nan 0.000 0.474 181 E N -0.295 119.905 120.200 0.001 0.000 2.363 181 E HA 0.308 4.659 4.350 0.001 0.000 0.281 181 E C -1.507 175.162 176.600 0.115 0.000 0.953 181 E CA -0.449 55.991 56.400 0.066 0.000 0.778 181 E CB 1.759 31.511 29.700 0.086 0.000 1.220 181 E HN -0.022 nan 8.360 nan 0.000 0.431 182 Q N 2.496 122.373 119.800 0.130 0.000 2.356 182 Q HA 0.421 4.762 4.340 0.001 0.000 0.270 182 Q C -1.531 174.596 176.000 0.211 0.000 1.058 182 Q CA -0.838 55.053 55.803 0.147 0.000 0.802 182 Q CB 2.436 31.210 28.738 0.059 0.000 1.303 182 Q HN 0.470 nan 8.270 nan 0.000 0.444 183 F N 2.787 122.775 119.950 0.063 0.000 2.427 183 F HA 0.546 5.074 4.527 0.002 0.000 0.348 183 F C -1.064 174.736 175.800 0.001 0.000 1.125 183 F CA -0.464 57.571 58.000 0.058 0.000 0.989 183 F CB 0.878 39.863 39.000 -0.025 0.000 1.165 183 F HN 0.368 nan 8.300 nan 0.000 0.442 184 R N 5.692 125.913 120.500 -0.465 0.000 2.483 184 R HA 0.485 4.826 4.340 0.001 0.000 0.303 184 R C -1.477 174.550 176.300 -0.454 0.000 0.987 184 R CA -1.085 54.761 56.100 -0.424 0.000 0.881 184 R CB 2.232 32.399 30.300 -0.221 0.000 1.177 184 R HN 0.477 nan 8.270 nan 0.000 0.451 185 V N 5.019 124.650 119.914 -0.471 0.000 2.555 185 V HA 0.038 4.158 4.120 0.001 0.000 0.286 185 V C 1.122 177.171 176.094 -0.075 0.000 1.044 185 V CA 0.221 62.378 62.300 -0.239 0.000 1.026 185 V CB 0.977 32.672 31.823 -0.212 0.000 0.981 185 V HN 0.727 nan 8.190 nan 0.000 0.480 186 I N 3.057 123.638 120.570 0.019 0.000 3.616 186 I HA 0.406 4.577 4.170 0.001 0.000 0.296 186 I C 0.828 177.004 176.117 0.098 0.000 1.226 186 I CA 0.691 62.011 61.300 0.034 0.000 1.394 186 I CB -0.166 37.841 38.000 0.012 0.000 1.171 186 I HN 0.672 nan 8.210 nan 0.000 0.442 187 A N 1.218 124.136 122.820 0.164 0.000 2.589 187 A HA 0.710 5.031 4.320 0.001 0.000 0.296 187 A C -1.351 176.437 177.584 0.340 0.000 1.062 187 A CA -0.398 51.758 52.037 0.198 0.000 0.686 187 A CB 1.497 20.554 19.000 0.096 0.000 1.282 187 A HN 0.182 nan 8.150 nan 0.000 0.404 188 F N 0.220 120.208 119.950 0.063 0.000 2.741 188 F HA 0.811 5.339 4.527 0.001 0.000 0.311 188 F C -1.227 174.620 175.800 0.079 0.000 1.149 188 F CA -0.820 57.237 58.000 0.096 0.000 0.930 188 F CB 1.430 40.493 39.000 0.106 0.000 1.312 188 F HN 0.767 nan 8.300 nan 0.000 0.450 189 N N -0.011 118.717 118.700 0.047 0.000 2.367 189 N HA 0.591 5.332 4.740 0.001 0.000 0.278 189 N C -2.378 173.219 175.510 0.146 0.000 1.117 189 N CA -0.854 52.141 53.050 -0.092 0.000 0.867 189 N CB 2.268 40.716 38.487 -0.065 0.000 1.649 189 N HN 0.589 nan 8.380 nan 0.000 0.479 190 V N 1.119 121.097 119.914 0.106 0.000 2.398 190 V HA 0.528 4.648 4.120 0.001 0.000 0.286 190 V C -0.434 175.722 176.094 0.103 0.000 1.026 190 V CA -0.661 61.751 62.300 0.187 0.000 0.868 190 V CB 0.958 32.886 31.823 0.175 0.000 0.982 190 V HN 0.806 nan 8.190 nan 0.000 0.443 191 N N 2.904 121.670 118.700 0.111 0.000 2.504 191 N HA 0.219 4.960 4.740 0.001 0.000 0.280 191 N C 0.599 176.145 175.510 0.060 0.000 1.052 191 N CA -0.500 52.587 53.050 0.062 0.000 0.887 191 N CB 2.061 40.571 38.487 0.038 0.000 1.323 191 N HN 0.753 nan 8.380 nan 0.000 0.509 192 Q N 0.669 120.498 119.800 0.049 0.000 2.376 192 Q HA -0.136 4.204 4.340 0.001 0.000 0.211 192 Q C -0.616 175.402 176.000 0.029 0.000 0.986 192 Q CA 1.221 57.050 55.803 0.043 0.000 0.886 192 Q CB 0.174 28.931 28.738 0.031 0.000 0.927 192 Q HN 0.523 nan 8.270 nan 0.000 0.457 193 D N 0.063 120.475 120.400 0.021 0.000 2.249 193 D HA 0.219 4.860 4.640 0.001 0.000 0.246 193 D C -0.615 175.684 176.300 -0.001 0.000 1.114 193 D CA -0.367 53.637 54.000 0.007 0.000 0.854 193 D CB 0.920 41.721 40.800 0.002 0.000 1.132 193 D HN 0.040 nan 8.370 nan 0.000 0.461 194 I N 1.503 122.066 120.570 -0.011 0.000 2.836 194 I HA 0.041 4.212 4.170 0.001 0.000 0.285 194 I C 1.175 177.273 176.117 -0.031 0.000 1.174 194 I CA 0.353 61.635 61.300 -0.029 0.000 1.405 194 I CB 0.635 38.613 38.000 -0.036 0.000 1.385 194 I HN 0.343 nan 8.210 nan 0.000 0.594 195 S N 2.429 118.103 115.700 -0.043 0.000 2.758 195 S HA 0.404 4.874 4.470 0.001 0.000 0.292 195 S C 0.904 175.478 174.600 -0.043 0.000 1.131 195 S CA -0.397 57.780 58.200 -0.039 0.000 0.997 195 S CB 1.286 64.461 63.200 -0.041 0.000 1.111 195 S HN 0.495 nan 8.310 nan 0.000 0.552 196 S N 1.083 116.760 115.700 -0.038 0.000 2.406 196 S HA -0.075 4.396 4.470 0.001 0.000 0.228 196 S C 2.158 176.729 174.600 -0.048 0.000 1.020 196 S CA 1.264 59.441 58.200 -0.038 0.000 0.965 196 S CB -0.659 62.521 63.200 -0.032 0.000 0.798 196 S HN 0.871 nan 8.310 nan 0.000 0.488 197 S N 1.160 116.828 115.700 -0.054 0.000 2.387 197 S HA 0.068 4.539 4.470 0.001 0.000 0.226 197 S C 1.727 176.281 174.600 -0.078 0.000 1.026 197 S CA 0.724 58.886 58.200 -0.065 0.000 0.972 197 S CB -0.375 62.786 63.200 -0.065 0.000 0.814 197 S HN 0.285 nan 8.310 nan 0.000 0.477 198 M N 1.228 120.778 119.600 -0.083 0.000 2.492 198 M HA 0.224 4.705 4.480 0.001 0.000 0.262 198 M C 2.184 178.435 176.300 -0.081 0.000 1.090 198 M CA 0.970 56.211 55.300 -0.099 0.000 1.110 198 M CB -0.396 32.133 32.600 -0.119 0.000 1.407 198 M HN 0.370 nan 8.290 nan 0.000 0.470 199 Q N -1.533 118.228 119.800 -0.065 0.000 2.137 199 Q HA -0.083 4.258 4.340 0.001 0.000 0.198 199 Q C 1.577 177.547 176.000 -0.050 0.000 0.960 199 Q CA 1.654 57.425 55.803 -0.053 0.000 0.847 199 Q CB 0.182 28.895 28.738 -0.043 0.000 0.915 199 Q HN 0.406 nan 8.270 nan 0.000 0.448 200 T N 0.967 115.489 114.554 -0.054 0.000 2.867 200 T HA -0.121 4.229 4.350 0.001 0.000 0.268 200 T C 1.521 176.186 174.700 -0.058 0.000 1.057 200 T CA 0.824 62.892 62.100 -0.053 0.000 1.136 200 T CB -0.091 68.742 68.868 -0.059 0.000 0.874 200 T HN 0.168 nan 8.240 nan 0.000 0.466 201 L N 1.200 122.382 121.223 -0.069 0.000 2.240 201 L HA 0.308 4.649 4.340 0.001 0.000 0.211 201 L C 2.490 179.329 176.870 -0.053 0.000 1.106 201 L CA 1.188 55.986 54.840 -0.070 0.000 0.793 201 L CB -0.803 41.205 42.059 -0.086 0.000 0.927 201 L HN 0.175 nan 8.230 nan 0.000 0.446 202 A N -0.268 122.520 122.820 -0.054 0.000 1.933 202 A HA -0.194 4.127 4.320 0.001 0.000 0.218 202 A C 2.105 179.670 177.584 -0.031 0.000 1.175 202 A CA 1.864 53.874 52.037 -0.045 0.000 0.628 202 A CB -0.385 18.587 19.000 -0.046 0.000 0.814 202 A HN 0.543 nan 8.150 nan 0.000 0.444 203 K N -0.255 120.128 120.400 -0.030 0.000 2.358 203 K HA 0.444 4.765 4.320 0.001 0.000 0.197 203 K C 0.558 177.148 176.600 -0.016 0.000 1.025 203 K CA 0.217 56.492 56.287 -0.020 0.000 1.104 203 K CB 0.239 32.727 32.500 -0.021 0.000 0.855 203 K HN 0.401 nan 8.250 nan 0.000 0.531 204 A N 2.237 125.045 122.820 -0.021 0.000 2.555 204 A HA -0.066 4.255 4.320 0.001 0.000 0.233 204 A C -0.021 177.570 177.584 0.012 0.000 1.060 204 A CA -0.019 52.010 52.037 -0.014 0.000 0.759 204 A CB -0.100 18.886 19.000 -0.024 0.000 0.995 204 A HN 0.369 nan 8.150 nan 0.000 0.506 205 N N 0.640 119.355 118.700 0.026 0.000 2.408 205 N HA 0.432 5.173 4.740 0.001 0.000 0.257 205 N C -1.227 174.342 175.510 0.099 0.000 1.064 205 N CA -0.192 52.887 53.050 0.049 0.000 0.952 205 N CB 0.294 38.809 38.487 0.045 0.000 1.093 205 N HN 0.398 nan 8.380 nan 0.000 0.490 206 L N 5.252 126.526 121.223 0.085 0.000 2.329 206 L HA 0.611 4.952 4.340 0.001 0.000 0.279 206 L C -1.675 175.232 176.870 0.062 0.000 1.014 206 L CA -1.906 52.995 54.840 0.102 0.000 0.814 206 L CB 1.136 43.234 42.059 0.065 0.000 1.257 206 L HN 0.616 nan 8.230 nan 0.000 0.424 207 P HA 0.180 nan 4.420 nan 0.000 0.271 207 P C -2.685 174.627 177.300 0.019 0.000 1.244 207 P CA -1.010 62.091 63.100 0.002 0.000 0.793 207 P CB -0.479 31.166 31.700 -0.092 0.000 0.984 208 P HA 0.066 nan 4.420 nan 0.000 0.266 208 P C -0.011 177.328 177.300 0.066 0.000 1.193 208 P CA 0.195 63.322 63.100 0.044 0.000 0.770 208 P CB 0.651 32.376 31.700 0.041 0.000 0.836 209 L N 3.449 124.704 121.223 0.053 0.000 2.635 209 L HA 0.692 5.032 4.340 0.001 0.000 0.250 209 L C 0.229 177.132 176.870 0.055 0.000 1.117 209 L CA -0.881 53.997 54.840 0.064 0.000 0.834 209 L CB 0.925 43.009 42.059 0.042 0.000 1.544 209 L HN 0.460 nan 8.230 nan 0.000 0.511 222 W N 3.355 124.681 121.300 0.042 0.000 2.430 222 W HA 0.535 5.196 4.660 0.001 0.000 0.346 222 W C -0.901 175.586 176.519 -0.053 0.000 1.230 222 W CA 0.948 58.246 57.345 -0.080 0.000 1.367 222 W CB -1.245 27.943 29.460 -0.453 0.000 1.204 222 W HN 0.483 nan 8.180 nan 0.000 0.599 223 T N 2.790 117.465 114.554 0.203 0.000 3.105 223 T HA 0.253 4.604 4.350 0.001 0.000 0.321 223 T C -2.709 172.112 174.700 0.202 0.000 1.135 223 T CA -1.235 60.950 62.100 0.142 0.000 1.053 223 T CB 2.034 70.914 68.868 0.021 0.000 1.133 223 T HN 0.026 nan 8.240 nan 0.000 0.463 224 P HA 0.176 nan 4.420 nan 0.000 0.263 224 P C 0.797 178.177 177.300 0.134 0.000 1.247 224 P CA 0.152 63.345 63.100 0.155 0.000 0.876 224 P CB 0.156 31.912 31.700 0.094 0.000 0.928 225 T N 0.951 115.589 114.554 0.140 0.000 2.833 225 T HA -0.114 4.237 4.350 0.001 0.000 0.269 225 T C 0.193 175.011 174.700 0.196 0.000 1.054 225 T CA 1.106 63.292 62.100 0.144 0.000 1.135 225 T CB -0.169 68.781 68.868 0.135 0.000 0.869 225 T HN 0.418 nan 8.240 nan 0.000 0.466 226 W N 0.872 122.170 121.300 -0.004 0.000 2.656 226 W HA 0.621 5.282 4.660 0.001 0.000 0.327 226 W C -1.996 174.498 176.519 -0.043 0.000 1.041 226 W CA -0.985 56.348 57.345 -0.020 0.000 1.229 226 W CB 0.997 30.432 29.460 -0.041 0.000 1.397 226 W HN -0.087 nan 8.180 nan 0.000 0.479 227 L N 6.946 127.689 121.223 -0.800 0.000 2.445 227 L HA 0.483 4.824 4.340 0.001 0.000 0.262 227 L C -2.170 173.988 176.870 -1.186 0.000 0.974 227 L CA -2.240 52.137 54.840 -0.771 0.000 0.822 227 L CB 2.335 44.247 42.059 -0.245 0.000 1.339 227 L HN 0.245 nan 8.230 nan 0.000 0.409 228 P HA -0.022 nan 4.420 nan 0.000 0.267 228 P C -1.034 176.159 177.300 -0.179 0.000 1.200 228 P CA -0.273 62.488 63.100 -0.565 0.000 0.772 228 P CB 0.423 32.037 31.700 -0.145 0.000 0.855 229 Q N 1.673 121.363 119.800 -0.184 0.000 2.247 229 Q HA 0.194 4.535 4.340 0.001 0.000 0.288 229 Q C 0.856 176.617 176.000 -0.397 0.000 1.079 229 Q CA 1.141 56.822 55.803 -0.204 0.000 0.932 229 Q CB -0.695 27.959 28.738 -0.139 0.000 1.133 229 Q HN 0.816 nan 8.270 nan 0.000 0.377 230 G N 3.479 111.968 108.800 -0.519 0.000 2.316 230 G HA2 -0.227 3.734 3.960 0.001 0.000 0.203 230 G HA3 -0.227 3.734 3.960 0.001 0.000 0.203 230 G C -0.375 174.232 174.900 -0.488 0.000 0.999 230 G CA -0.315 44.164 45.100 -1.036 0.000 0.649 230 G HN 0.559 nan 8.290 nan 0.000 0.489 231 F N 2.360 122.209 119.950 -0.168 0.000 2.389 231 F HA 0.665 5.192 4.527 0.001 0.000 0.337 231 F C 0.865 176.677 175.800 0.021 0.000 1.112 231 F CA 0.279 58.286 58.000 0.012 0.000 1.192 231 F CB 1.811 40.892 39.000 0.136 0.000 1.185 231 F HN 0.075 nan 8.300 nan 0.000 0.552 232 S N 0.412 116.217 115.700 0.175 0.000 2.556 232 S HA 0.249 4.720 4.470 0.001 0.000 0.271 232 S C -1.002 173.453 174.600 -0.241 0.000 1.135 232 S CA -1.118 57.078 58.200 -0.007 0.000 0.858 232 S CB 1.904 65.078 63.200 -0.044 0.000 1.114 232 S HN 0.617 nan 8.310 nan 0.000 0.468 233 E N 0.574 120.463 120.200 -0.518 0.000 2.383 233 E HA 0.315 4.666 4.350 0.001 0.000 0.264 233 E C 0.458 176.853 176.600 -0.341 0.000 1.050 233 E CA -0.212 55.744 56.400 -0.740 0.000 0.896 233 E CB 0.698 29.971 29.700 -0.711 0.000 0.982 233 E HN 0.540 nan 8.360 nan 0.000 0.424 234 V N -0.354 119.398 119.914 -0.271 0.000 3.431 234 V HA 0.333 4.454 4.120 0.001 0.000 0.255 234 V C 0.412 176.436 176.094 -0.117 0.000 1.403 234 V CA 0.263 62.475 62.300 -0.148 0.000 1.101 234 V CB 0.910 32.675 31.823 -0.097 0.000 0.891 234 V HN 0.407 nan 8.190 nan 0.000 0.446 235 S N -1.066 114.561 115.700 -0.122 0.000 2.688 235 S HA 0.810 5.281 4.470 0.001 0.000 0.275 235 S C -1.087 173.474 174.600 -0.066 0.000 1.175 235 S CA 0.351 58.506 58.200 -0.075 0.000 0.818 235 S CB 1.954 65.129 63.200 -0.042 0.000 1.157 235 S HN 0.989 nan 8.310 nan 0.000 0.482 236 S N 0.187 115.871 115.700 -0.027 0.000 2.606 236 S HA 0.665 5.136 4.470 0.001 0.000 0.290 236 S C -1.652 172.963 174.600 0.024 0.000 1.103 236 S CA -0.336 57.869 58.200 0.009 0.000 0.870 236 S CB 0.991 64.178 63.200 -0.022 0.000 1.077 236 S HN 0.824 nan 8.310 nan 0.000 0.448 251 S N 1.879 117.700 115.700 0.202 0.000 2.627 251 S HA 0.791 5.262 4.470 0.001 0.000 0.283 251 S C -0.626 174.143 174.600 0.281 0.000 1.127 251 S CA -1.197 57.148 58.200 0.241 0.000 0.863 251 S CB 1.935 65.218 63.200 0.138 0.000 1.121 251 S HN 0.613 nan 8.310 nan 0.000 0.479 252 R N -0.316 120.401 120.500 0.362 0.000 2.803 252 R HA 0.713 5.054 4.340 0.001 0.000 0.276 252 R C -1.568 174.883 176.300 0.252 0.000 0.978 252 R CA -0.892 55.377 56.100 0.283 0.000 0.939 252 R CB 1.582 32.123 30.300 0.401 0.000 1.179 252 R HN 0.568 nan 8.270 nan 0.000 0.472 253 L N 1.628 122.901 121.223 0.082 0.000 2.334 253 L HA 0.517 4.858 4.340 0.001 0.000 0.276 253 L C -1.582 175.215 176.870 -0.121 0.000 1.014 253 L CA -0.457 54.412 54.840 0.047 0.000 0.815 253 L CB 1.266 43.327 42.059 0.005 0.000 1.268 253 L HN 0.446 nan 8.230 nan 0.000 0.428 254 Y N 1.952 122.034 120.300 -0.362 0.000 2.545 254 Y HA 0.757 5.308 4.550 0.001 0.000 0.348 254 Y C -0.124 175.674 175.900 -0.170 0.000 1.002 254 Y CA -0.641 57.220 58.100 -0.399 0.000 1.039 254 Y CB 2.443 40.347 38.460 -0.926 0.000 1.271 254 Y HN 0.576 nan 8.280 nan 0.000 0.467 255 S N 0.563 116.368 115.700 0.176 0.000 2.537 255 S HA 0.365 4.836 4.470 0.001 0.000 0.270 255 S C -1.038 173.565 174.600 0.005 0.000 1.142 255 S CA -0.698 57.610 58.200 0.180 0.000 0.870 255 S CB 1.032 64.277 63.200 0.074 0.000 1.112 255 S HN 0.795 nan 8.310 nan 0.000 0.466 256 D N 1.393 121.645 120.400 -0.246 0.000 2.469 256 D HA 0.282 4.923 4.640 0.001 0.000 0.215 256 D C 1.181 177.463 176.300 -0.030 0.000 1.154 256 D CA 0.602 54.371 54.000 -0.385 0.000 0.832 256 D CB 0.093 40.266 40.800 -1.045 0.000 1.008 256 D HN 1.214 nan 8.370 nan 0.000 0.506 257 G N 0.319 109.096 108.800 -0.038 0.000 2.176 257 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 257 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 257 G C 0.393 175.201 174.900 -0.153 0.000 0.986 257 G CA 0.447 45.510 45.100 -0.062 0.000 0.643 257 G HN 0.434 nan 8.290 nan 0.000 0.522 258 L N -1.811 119.323 121.223 -0.149 0.000 2.567 258 L HA 0.705 5.045 4.340 0.001 0.000 0.228 258 L C -0.304 176.379 176.870 -0.312 0.000 1.046 258 L CA 0.296 54.934 54.840 -0.338 0.000 1.013 258 L CB 0.302 42.045 42.059 -0.526 0.000 1.944 258 L HN 0.047 nan 8.230 nan 0.000 0.510 259 F N 0.502 120.601 119.950 0.249 0.000 2.522 259 F HA 0.712 5.239 4.527 0.001 0.000 0.324 259 F C 0.457 176.515 175.800 0.430 0.000 1.077 259 F CA -0.410 57.815 58.000 0.375 0.000 0.944 259 F CB 1.880 41.174 39.000 0.490 0.000 1.175 259 F HN 0.045 nan 8.300 nan 0.000 0.468 260 S N 1.758 117.822 115.700 0.607 0.000 2.632 260 S HA 0.947 5.418 4.470 0.001 0.000 0.289 260 S C -1.230 173.662 174.600 0.488 0.000 1.115 260 S CA -0.720 57.749 58.200 0.448 0.000 0.889 260 S CB 2.578 65.941 63.200 0.272 0.000 1.116 260 S HN 0.779 nan 8.310 nan 0.000 0.486 261 F N -1.569 118.536 119.950 0.258 0.000 2.725 261 F HA 0.718 5.246 4.527 0.001 0.000 0.311 261 F C -1.086 174.808 175.800 0.156 0.000 1.121 261 F CA -0.770 57.318 58.000 0.147 0.000 0.978 261 F CB 0.731 39.749 39.000 0.029 0.000 1.274 261 F HN 0.842 nan 8.300 nan 0.000 0.440 262 S N 1.911 117.832 115.700 0.369 0.000 2.475 262 S HA 0.814 5.285 4.470 0.001 0.000 0.298 262 S C -0.733 174.051 174.600 0.307 0.000 1.119 262 S CA -0.200 58.162 58.200 0.271 0.000 1.085 262 S CB 1.447 64.751 63.200 0.174 0.000 1.028 262 S HN 1.782 nan 8.310 nan 0.000 0.489 263 V N 1.164 121.242 119.914 0.274 0.000 2.370 263 V HA 0.610 4.731 4.120 0.001 0.000 0.279 263 V C -0.514 175.595 176.094 0.025 0.000 1.029 263 V CA -0.789 61.595 62.300 0.140 0.000 0.870 263 V CB 0.672 32.590 31.823 0.158 0.000 0.984 263 V HN 0.897 nan 8.190 nan 0.000 0.451 264 N N 3.318 121.966 118.700 -0.087 0.000 2.314 264 N HA 0.759 5.499 4.740 0.001 0.000 0.304 264 N C -1.107 174.226 175.510 -0.294 0.000 1.073 264 N CA -0.341 52.632 53.050 -0.128 0.000 0.822 264 N CB 2.544 41.002 38.487 -0.049 0.000 1.280 264 N HN 0.829 nan 8.380 nan 0.000 0.489 265 V N 0.034 119.745 119.914 -0.338 0.000 2.668 265 V HA 0.622 4.743 4.120 0.001 0.000 0.304 265 V C -0.754 175.240 176.094 -0.167 0.000 1.071 265 V CA -1.051 60.998 62.300 -0.419 0.000 0.894 265 V CB 1.721 32.931 31.823 -1.022 0.000 1.008 265 V HN 0.811 nan 8.190 nan 0.000 0.425 266 N N 2.543 121.197 118.700 -0.077 0.000 2.708 266 N HA 0.416 5.156 4.740 0.001 0.000 0.257 266 N C -0.965 174.567 175.510 0.036 0.000 1.373 266 N CA -1.056 51.998 53.050 0.007 0.000 0.843 266 N CB 2.133 40.621 38.487 0.002 0.000 1.503 266 N HN 0.652 nan 8.380 nan 0.000 0.504 267 R N 0.646 121.175 120.500 0.048 0.000 2.459 267 R HA 0.343 4.683 4.340 0.001 0.000 0.301 267 R C 0.365 176.675 176.300 0.018 0.000 1.286 267 R CA -0.209 55.914 56.100 0.037 0.000 1.046 267 R CB -0.282 30.034 30.300 0.028 0.000 1.071 267 R HN 0.645 nan 8.270 nan 0.000 0.512 268 A N 2.182 125.011 122.820 0.015 0.000 2.565 268 A HA 0.049 4.369 4.320 0.001 0.000 0.237 268 A C 1.139 178.723 177.584 0.000 0.000 1.053 268 A CA 0.837 52.877 52.037 0.004 0.000 0.755 268 A CB 0.383 19.385 19.000 0.003 0.000 0.980 268 A HN 0.812 nan 8.150 nan 0.000 0.506 269 T N 0.507 115.060 114.554 -0.002 0.000 3.606 269 T HA 0.205 4.556 4.350 0.001 0.000 0.215 269 T C -0.651 174.046 174.700 -0.004 0.000 0.899 269 T CA 0.897 62.995 62.100 -0.003 0.000 1.057 269 T CB -1.139 67.728 68.868 -0.001 0.000 1.109 269 T HN 0.595 nan 8.240 nan 0.000 0.341 270 P HA 0.232 nan 4.420 nan 0.000 0.206 270 P C 0.621 177.919 177.300 -0.004 0.000 1.085 270 P CA 0.664 63.762 63.100 -0.003 0.000 0.746 270 P CB -0.477 31.221 31.700 -0.002 0.000 0.586 271 S N -0.004 115.694 115.700 -0.004 0.000 2.930 271 S HA 0.131 4.601 4.470 0.001 0.000 0.257 271 S C 0.823 175.419 174.600 -0.006 0.000 1.208 271 S CA -0.241 57.956 58.200 -0.005 0.000 1.233 271 S CB -1.113 62.084 63.200 -0.004 0.000 0.900 271 S HN 0.381 nan 8.310 nan 0.000 0.472 272 S N 2.730 118.426 115.700 -0.007 0.000 2.549 272 S HA 0.459 4.929 4.470 0.001 0.000 0.279 272 S C 0.116 174.710 174.600 -0.010 0.000 1.321 272 S CA -0.074 58.121 58.200 -0.009 0.000 1.054 272 S CB 0.177 63.373 63.200 -0.008 0.000 0.899 272 S HN 0.584 nan 8.310 nan 0.000 0.497 273 T N 2.311 116.857 114.554 -0.013 0.000 2.893 273 T HA 0.264 4.615 4.350 0.001 0.000 0.337 273 T C -1.624 173.065 174.700 -0.019 0.000 1.587 273 T CA -1.072 61.020 62.100 -0.014 0.000 1.066 273 T CB 0.517 69.378 68.868 -0.012 0.000 1.414 273 T HN 0.449 nan 8.240 nan 0.000 0.488 274 D N 1.304 121.692 120.400 -0.021 0.000 2.423 274 D HA 0.430 5.070 4.640 0.001 0.000 0.238 274 D C 0.094 176.379 176.300 -0.025 0.000 1.142 274 D CA 0.724 54.709 54.000 -0.027 0.000 0.884 274 D CB 0.494 41.277 40.800 -0.028 0.000 1.199 274 D HN 0.656 nan 8.370 nan 0.000 0.438 275 Q N 1.703 121.486 119.800 -0.028 0.000 2.443 275 Q HA 0.321 4.662 4.340 0.001 0.000 0.241 275 Q C -1.884 174.100 176.000 -0.026 0.000 0.880 275 Q CA -0.753 55.036 55.803 -0.023 0.000 0.974 275 Q CB 1.018 29.745 28.738 -0.018 0.000 1.482 275 Q HN 0.374 nan 8.270 nan 0.000 0.448 276 M N 4.474 124.060 119.600 -0.024 0.000 2.209 276 M HA 0.597 5.077 4.480 0.001 0.000 0.355 276 M C -2.018 174.274 176.300 -0.013 0.000 1.171 276 M CA -0.666 54.620 55.300 -0.024 0.000 1.069 276 M CB 1.309 33.893 32.600 -0.026 0.000 1.622 276 M HN 0.598 nan 8.290 nan 0.000 0.459 277 L N 5.627 126.846 121.223 -0.007 0.000 2.528 277 L HA 0.591 4.932 4.340 0.001 0.000 0.267 277 L C -1.426 175.453 176.870 0.015 0.000 0.961 277 L CA -0.186 54.657 54.840 0.004 0.000 0.866 277 L CB 1.608 43.670 42.059 0.005 0.000 1.248 277 L HN 0.789 nan 8.230 nan 0.000 0.404 278 R N 2.354 122.866 120.500 0.020 0.000 2.720 278 R HA 0.807 5.148 4.340 0.001 0.000 0.272 278 R C -0.594 175.726 176.300 0.033 0.000 0.991 278 R CA -0.621 55.498 56.100 0.033 0.000 1.010 278 R CB 1.865 32.183 30.300 0.031 0.000 1.141 278 R HN 0.611 nan 8.270 nan 0.000 0.494 279 T N 0.173 114.752 114.554 0.042 0.000 3.901 279 T HA 0.349 4.699 4.350 0.001 0.000 0.222 279 T C 0.090 174.820 174.700 0.049 0.000 0.853 279 T CA 0.421 62.546 62.100 0.042 0.000 1.576 279 T CB -0.389 68.506 68.868 0.045 0.000 0.787 279 T HN 1.026 nan 8.240 nan 0.000 0.612 280 G N 4.113 112.934 108.800 0.035 0.000 2.503 280 G HA2 -0.233 3.727 3.960 0.001 0.000 0.235 280 G HA3 -0.233 3.727 3.960 0.001 0.000 0.235 280 G C 0.636 175.544 174.900 0.014 0.000 1.179 280 G CA 0.382 45.499 45.100 0.028 0.000 0.944 280 G HN 0.940 nan 8.290 nan 0.000 0.580 281 R N 0.887 121.406 120.500 0.031 0.000 2.240 281 R HA 0.208 4.549 4.340 0.001 0.000 0.203 281 R C 1.447 177.867 176.300 0.199 0.000 1.011 281 R CA 0.720 56.837 56.100 0.028 0.000 1.007 281 R CB 0.107 30.444 30.300 0.062 0.000 0.911 281 R HN 0.506 nan 8.270 nan 0.000 0.468 282 R N 1.874 122.466 120.500 0.154 0.000 2.401 282 R HA 0.093 4.433 4.340 0.001 0.000 0.299 282 R C -1.086 175.289 176.300 0.124 0.000 1.064 282 R CA 0.331 56.524 56.100 0.155 0.000 1.000 282 R CB 0.867 31.242 30.300 0.125 0.000 0.973 282 R HN 0.014 nan 8.270 nan 0.000 0.438 283 T N 3.686 118.308 114.554 0.114 0.000 2.824 283 T HA 0.351 4.702 4.350 0.001 0.000 0.282 283 T C -1.006 173.710 174.700 0.028 0.000 0.993 283 T CA -0.523 61.615 62.100 0.063 0.000 0.967 283 T CB 1.813 70.706 68.868 0.041 0.000 0.960 283 T HN 0.284 nan 8.240 nan 0.000 0.441 284 V N 2.894 122.816 119.914 0.013 0.000 2.407 284 V HA 0.627 4.748 4.120 0.001 0.000 0.291 284 V C -0.186 175.894 176.094 -0.023 0.000 1.018 284 V CA -0.638 61.662 62.300 -0.000 0.000 0.842 284 V CB 1.653 33.483 31.823 0.011 0.000 0.996 284 V HN 0.884 nan 8.190 nan 0.000 0.426 285 S N 3.896 119.568 115.700 -0.048 0.000 2.552 285 S HA 0.691 5.161 4.470 0.001 0.000 0.314 285 S C -0.212 174.349 174.600 -0.065 0.000 1.099 285 S CA -0.362 57.801 58.200 -0.062 0.000 1.070 285 S CB 1.167 64.312 63.200 -0.090 0.000 0.998 285 S HN 0.768 nan 8.310 nan 0.000 0.474 286 T N 3.119 117.641 114.554 -0.053 0.000 2.895 286 T HA 0.719 5.070 4.350 0.001 0.000 0.283 286 T C -0.798 173.869 174.700 -0.054 0.000 1.014 286 T CA -0.839 61.229 62.100 -0.053 0.000 1.037 286 T CB 1.440 70.285 68.868 -0.038 0.000 1.006 286 T HN 0.777 nan 8.240 nan 0.000 0.468 287 S N 0.319 115.985 115.700 -0.057 0.000 2.461 287 S HA 0.328 4.798 4.470 0.001 0.000 0.245 287 S C -0.625 173.953 174.600 -0.036 0.000 1.039 287 S CA -0.944 57.227 58.200 -0.048 0.000 1.077 287 S CB -0.281 62.883 63.200 -0.059 0.000 1.171 287 S HN 0.524 nan 8.310 nan 0.000 0.433 288 V N 4.797 124.698 119.914 -0.022 0.000 2.585 288 V HA 0.241 4.361 4.120 0.001 0.000 0.296 288 V C 1.350 177.449 176.094 0.009 0.000 1.035 288 V CA -0.120 62.177 62.300 -0.004 0.000 1.084 288 V CB 0.207 32.027 31.823 -0.005 0.000 0.953 288 V HN 0.849 nan 8.190 nan 0.000 0.483 289 R N 2.878 123.402 120.500 0.041 0.000 2.064 289 R HA 0.177 4.517 4.340 0.001 0.000 0.210 289 R C 0.680 177.005 176.300 0.042 0.000 1.221 289 R CA 1.408 57.544 56.100 0.060 0.000 1.055 289 R CB 0.072 30.457 30.300 0.142 0.000 0.946 289 R HN 0.963 nan 8.270 nan 0.000 0.459 290 D N -1.389 119.033 120.400 0.037 0.000 2.887 290 D HA -0.052 4.589 4.640 0.001 0.000 0.162 290 D C 1.140 177.415 176.300 -0.042 0.000 1.495 290 D CA -0.167 53.820 54.000 -0.021 0.000 1.531 290 D CB -0.537 40.224 40.800 -0.064 0.000 1.459 290 D HN 0.084 nan 8.370 nan 0.000 0.256 291 N N 1.534 120.181 118.700 -0.088 0.000 2.436 291 N HA 0.111 4.851 4.740 0.001 0.000 0.178 291 N C 0.577 176.088 175.510 0.001 0.000 1.026 291 N CA 0.324 53.328 53.050 -0.077 0.000 0.880 291 N CB 0.363 38.753 38.487 -0.162 0.000 1.061 291 N HN 0.290 nan 8.380 nan 0.000 0.434 292 A N 0.747 123.623 122.820 0.094 0.000 2.287 292 A HA 0.314 4.635 4.320 0.001 0.000 0.273 292 A C -0.315 177.310 177.584 0.068 0.000 1.091 292 A CA -0.350 51.780 52.037 0.156 0.000 0.817 292 A CB 0.501 19.730 19.000 0.383 0.000 1.069 292 A HN 0.432 nan 8.150 nan 0.000 0.492 293 E N 0.912 121.118 120.200 0.010 0.000 2.186 293 E HA 0.476 4.827 4.350 0.001 0.000 0.255 293 E C -1.371 175.181 176.600 -0.079 0.000 0.881 293 E CA -0.253 56.131 56.400 -0.026 0.000 0.752 293 E CB 0.607 30.294 29.700 -0.021 0.000 1.176 293 E HN 0.553 nan 8.360 nan 0.000 0.421 294 I N 4.146 124.655 120.570 -0.100 0.000 2.304 294 I HA 0.216 4.387 4.170 0.001 0.000 0.291 294 I C 0.149 176.194 176.117 -0.121 0.000 1.018 294 I CA -0.553 60.648 61.300 -0.164 0.000 1.260 294 I CB 1.208 39.091 38.000 -0.194 0.000 1.390 294 I HN 0.398 nan 8.210 nan 0.000 0.475 295 T N 4.725 119.211 114.554 -0.114 0.000 2.792 295 T HA 0.678 5.029 4.350 0.001 0.000 0.280 295 T C -0.500 174.160 174.700 -0.066 0.000 0.990 295 T CA -0.615 61.441 62.100 -0.074 0.000 0.960 295 T CB 1.363 70.203 68.868 -0.046 0.000 0.939 295 T HN 0.329 nan 8.240 nan 0.000 0.439 296 I N 3.470 123.999 120.570 -0.067 0.000 2.362 296 I HA 0.512 4.683 4.170 0.001 0.000 0.289 296 I C -0.578 175.525 176.117 -0.023 0.000 0.994 296 I CA -1.202 60.062 61.300 -0.060 0.000 1.158 296 I CB 1.863 39.763 38.000 -0.166 0.000 1.315 296 I HN 0.427 nan 8.210 nan 0.000 0.451 297 V N 4.994 124.942 119.914 0.057 0.000 2.628 297 V HA 0.985 5.105 4.120 0.001 0.000 0.306 297 V C 0.357 176.544 176.094 0.155 0.000 1.045 297 V CA -0.333 62.017 62.300 0.083 0.000 0.905 297 V CB 1.450 33.328 31.823 0.092 0.000 0.997 297 V HN 1.067 nan 8.190 nan 0.000 0.436 298 G N 3.191 112.076 108.800 0.142 0.000 2.359 298 G HA2 0.036 3.997 3.960 0.001 0.000 0.303 298 G HA3 0.036 3.997 3.960 0.001 0.000 0.303 298 G C -0.768 174.241 174.900 0.182 0.000 1.293 298 G CA -0.898 44.331 45.100 0.215 0.000 0.964 298 G HN 0.633 nan 8.290 nan 0.000 0.531 299 E N 0.393 120.754 120.200 0.268 0.000 2.323 299 E HA 0.355 4.706 4.350 0.001 0.000 0.313 299 E C -0.097 176.365 176.600 -0.230 0.000 1.236 299 E CA 0.319 56.871 56.400 0.253 0.000 1.333 299 E CB -0.179 29.831 29.700 0.518 0.000 1.138 299 E HN 0.339 nan 8.360 nan 0.000 0.492 300 L N 1.569 122.561 121.223 -0.385 0.000 2.445 300 L HA 0.434 4.774 4.340 0.001 0.000 0.262 300 L C -2.500 174.004 176.870 -0.609 0.000 0.974 300 L CA -2.727 51.704 54.840 -0.683 0.000 0.822 300 L CB 2.329 44.072 42.059 -0.526 0.000 1.339 300 L HN 0.027 nan 8.230 nan 0.000 0.409 301 P HA 0.108 nan 4.420 nan 0.000 0.269 301 P C -2.139 175.076 177.300 -0.143 0.000 1.209 301 P CA -0.924 62.054 63.100 -0.204 0.000 0.776 301 P CB 0.355 31.962 31.700 -0.156 0.000 0.876 302 P HA -0.250 nan 4.420 nan 0.000 0.213 302 P C 1.630 178.869 177.300 -0.101 0.000 1.170 302 P CA 1.557 64.615 63.100 -0.069 0.000 0.902 302 P CB -0.138 31.544 31.700 -0.031 0.000 0.789 303 Q N -0.778 118.971 119.800 -0.086 0.000 2.029 303 Q HA -0.219 4.121 4.340 0.001 0.000 0.209 303 Q C 1.900 177.818 176.000 -0.136 0.000 0.999 303 Q CA 2.997 58.738 55.803 -0.104 0.000 0.857 303 Q CB -0.889 27.799 28.738 -0.085 0.000 0.926 303 Q HN 0.155 nan 8.270 nan 0.000 0.415 304 T N 0.661 115.137 114.554 -0.131 0.000 2.699 304 T HA -0.203 4.148 4.350 0.001 0.000 0.268 304 T C 1.762 176.365 174.700 -0.162 0.000 1.036 304 T CA 1.460 63.493 62.100 -0.111 0.000 1.147 304 T CB -0.505 68.283 68.868 -0.134 0.000 0.862 304 T HN 0.522 nan 8.240 nan 0.000 0.446 305 A N 2.007 124.682 122.820 -0.242 0.000 1.877 305 A HA -0.136 4.185 4.320 0.001 0.000 0.216 305 A C 2.168 179.626 177.584 -0.210 0.000 1.186 305 A CA 2.265 54.123 52.037 -0.298 0.000 0.620 305 A CB -0.635 18.204 19.000 -0.269 0.000 0.822 305 A HN 0.541 nan 8.150 nan 0.000 0.443 306 K N 0.284 120.584 120.400 -0.167 0.000 2.074 306 K HA -0.212 4.108 4.320 0.001 0.000 0.209 306 K C 2.107 178.613 176.600 -0.156 0.000 1.048 306 K CA 2.155 58.356 56.287 -0.143 0.000 0.926 306 K CB -0.388 32.036 32.500 -0.127 0.000 0.713 306 K HN 0.396 nan 8.250 nan 0.000 0.444 307 R N 0.222 120.604 120.500 -0.197 0.000 2.120 307 R HA -0.040 4.301 4.340 0.001 0.000 0.234 307 R C 2.169 178.386 176.300 -0.138 0.000 1.123 307 R CA 1.674 57.607 56.100 -0.279 0.000 0.975 307 R CB -0.217 29.733 30.300 -0.583 0.000 0.866 307 R HN 0.379 nan 8.270 nan 0.000 0.446 308 I N 0.202 120.753 120.570 -0.032 0.000 2.233 308 I HA -0.162 4.009 4.170 0.001 0.000 0.243 308 I C 2.460 178.548 176.117 -0.049 0.000 1.093 308 I CA 1.117 62.436 61.300 0.031 0.000 1.380 308 I CB -0.357 37.571 38.000 -0.121 0.000 1.067 308 I HN 0.253 nan 8.210 nan 0.000 0.413 309 A N 1.046 123.801 122.820 -0.109 0.000 1.969 309 A HA -0.215 4.105 4.320 0.001 0.000 0.218 309 A C 2.184 179.713 177.584 -0.092 0.000 1.169 309 A CA 1.799 53.764 52.037 -0.118 0.000 0.635 309 A CB -0.610 18.311 19.000 -0.131 0.000 0.810 309 A HN 0.658 nan 8.150 nan 0.000 0.445 310 E N -1.348 118.804 120.200 -0.081 0.000 2.385 310 E HA -0.002 4.348 4.350 0.001 0.000 0.194 310 E C 0.842 177.417 176.600 -0.041 0.000 1.013 310 E CA 0.371 56.733 56.400 -0.063 0.000 0.866 310 E CB -0.222 29.430 29.700 -0.081 0.000 0.832 310 E HN 0.415 nan 8.360 nan 0.000 0.500 311 N N 1.113 119.795 118.700 -0.029 0.000 2.322 311 N HA 0.158 4.899 4.740 0.001 0.000 0.216 311 N C -0.507 175.037 175.510 0.057 0.000 1.144 311 N CA 0.023 53.083 53.050 0.016 0.000 0.830 311 N CB 0.340 38.857 38.487 0.049 0.000 1.034 311 N HN 0.263 nan 8.380 nan 0.000 0.484 312 I N 1.428 122.014 120.570 0.027 0.000 2.308 312 I HA 0.071 4.241 4.170 0.001 0.000 0.293 312 I C 0.854 177.012 176.117 0.068 0.000 1.078 312 I CA -0.276 61.047 61.300 0.038 0.000 1.292 312 I CB 0.676 38.636 38.000 -0.066 0.000 1.423 312 I HN -0.316 nan 8.210 nan 0.000 0.493 313 K N 7.795 128.260 120.400 0.107 0.000 2.228 313 K HA 0.215 4.536 4.320 0.001 0.000 0.284 313 K C -0.030 176.694 176.600 0.208 0.000 1.088 313 K CA -0.259 56.111 56.287 0.139 0.000 0.941 313 K CB 0.292 32.861 32.500 0.115 0.000 1.158 313 K HN 0.391 nan 8.250 nan 0.000 0.438 314 F N 0.000 120.024 119.950 0.123 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.093 58.000 0.155 0.000 1.383 314 F CB 0.000 39.060 39.000 0.100 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574