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 2jea_1_I DATA FIRST_RESID 7 DATA SEQUENCE QEIVLQPRSI VVPGELLAEG EFQIPWSPYI LKINSKYYST VVGLFDVKDT DATA SEQUENCE QFEVIPLEGS FYYPKINDIV IGLVEDVEIY GWVVDIKAPY KAYLPASNLL DATA SEQUENCE GRSINVGEDL RRYLDVGDYV IARIENFDRS IDPVLSVKGK DLGRVSNGIV DATA SEQUENCE IDIMPVKVPR VIGKNKSMYE TLTSKSXXXI FVANNGRIWA XXXXXFSEEI DATA SEQUENCE LIEAIRKIEN ESHIK 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 7 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 7 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 8 E N 2.119 122.301 120.200 -0.029 0.000 2.378 8 E HA 0.687 5.038 4.350 0.001 0.000 0.282 8 E C -0.626 175.997 176.600 0.038 0.000 0.910 8 E CA -0.266 56.095 56.400 -0.065 0.000 0.816 8 E CB 0.705 30.231 29.700 -0.290 0.000 1.359 8 E HN 1.036 nan 8.360 nan 0.000 0.397 9 I N -0.146 120.531 120.570 0.179 0.000 3.343 9 I HA 0.760 4.931 4.170 0.001 0.000 0.315 9 I C -1.303 174.945 176.117 0.218 0.000 1.153 9 I CA -1.132 60.282 61.300 0.190 0.000 0.952 9 I CB 2.149 40.199 38.000 0.084 0.000 1.287 9 I HN 0.148 nan 8.210 nan 0.000 0.472 10 V N 2.017 121.983 119.914 0.087 0.000 2.709 10 V HA 0.314 4.434 4.120 0.001 0.000 0.308 10 V C 0.182 176.251 176.094 -0.042 0.000 1.062 10 V CA -0.330 61.942 62.300 -0.046 0.000 0.901 10 V CB 1.777 33.585 31.823 -0.026 0.000 1.003 10 V HN 0.660 nan 8.190 nan 0.000 0.425 11 L N 2.902 124.045 121.223 -0.134 0.000 2.567 11 L HA 0.338 4.678 4.340 0.001 0.000 0.225 11 L C 0.642 177.464 176.870 -0.080 0.000 1.119 11 L CA 0.973 55.746 54.840 -0.112 0.000 0.871 11 L CB -0.297 41.663 42.059 -0.165 0.000 1.036 11 L HN 0.678 nan 8.230 nan 0.000 0.459 12 Q N -1.829 117.955 119.800 -0.027 0.000 2.456 12 Q HA 0.387 4.728 4.340 0.001 0.000 0.283 12 Q C -1.902 174.238 176.000 0.235 0.000 1.084 12 Q CA -1.382 54.464 55.803 0.071 0.000 0.801 12 Q CB 2.287 31.002 28.738 -0.038 0.000 1.434 12 Q HN -0.242 nan 8.270 nan 0.000 0.419 13 P HA 0.097 nan 4.420 nan 0.000 0.206 13 P C -0.314 177.020 177.300 0.057 0.000 1.198 13 P CA 0.462 63.613 63.100 0.086 0.000 0.902 13 P CB 0.383 32.109 31.700 0.045 0.000 0.740 14 R N -0.375 120.162 120.500 0.061 0.000 2.772 14 R HA 0.387 4.728 4.340 0.001 0.000 0.358 14 R C -0.729 175.619 176.300 0.081 0.000 1.143 14 R CA -0.054 56.068 56.100 0.035 0.000 1.153 14 R CB -0.103 30.197 30.300 0.001 0.000 1.329 14 R HN 0.013 nan 8.270 nan 0.000 0.615 15 S N 1.057 116.848 115.700 0.152 0.000 2.601 15 S HA 0.347 4.817 4.470 0.001 0.000 0.271 15 S C 0.330 174.979 174.600 0.082 0.000 1.305 15 S CA -0.583 57.678 58.200 0.101 0.000 1.022 15 S CB 0.898 64.146 63.200 0.080 0.000 0.940 15 S HN 0.232 nan 8.310 nan 0.000 0.525 16 I N 2.712 123.305 120.570 0.038 0.000 2.556 16 I HA 0.258 4.428 4.170 0.001 0.000 0.284 16 I C 0.253 176.372 176.117 0.002 0.000 1.114 16 I CA 0.252 61.559 61.300 0.011 0.000 1.418 16 I CB 0.110 38.098 38.000 -0.019 0.000 1.394 16 I HN 0.276 nan 8.210 nan 0.000 0.552 17 V N 6.898 126.812 119.914 0.000 0.000 3.141 17 V HA 0.692 4.812 4.120 0.001 0.000 0.312 17 V C -0.448 175.642 176.094 -0.007 0.000 1.157 17 V CA -0.614 61.682 62.300 -0.007 0.000 1.041 17 V CB 3.450 35.278 31.823 0.009 0.000 1.071 17 V HN 0.515 nan 8.190 nan 0.000 0.441 18 V N 2.677 122.590 119.914 -0.001 0.000 3.147 18 V HA 0.466 4.587 4.120 0.001 0.000 0.299 18 V C -2.673 173.435 176.094 0.022 0.000 1.302 18 V CA -1.845 60.458 62.300 0.005 0.000 1.015 18 V CB 3.178 34.998 31.823 -0.004 0.000 1.086 18 V HN 0.776 nan 8.190 nan 0.000 0.437 19 P HA 0.261 nan 4.420 nan 0.000 0.267 19 P C 0.806 178.123 177.300 0.029 0.000 1.200 19 P CA 1.633 64.756 63.100 0.038 0.000 0.772 19 P CB 0.622 32.341 31.700 0.032 0.000 0.855 20 G N 1.040 109.859 108.800 0.032 0.000 2.212 20 G HA2 -0.308 3.652 3.960 0.001 0.000 0.266 20 G HA3 -0.308 3.652 3.960 0.001 0.000 0.266 20 G C 0.220 175.196 174.900 0.128 0.000 0.978 20 G CA 0.193 45.297 45.100 0.005 0.000 0.632 20 G HN 0.643 nan 8.290 nan 0.000 0.537 21 E N 0.451 120.725 120.200 0.124 0.000 2.316 21 E HA 0.479 4.830 4.350 0.001 0.000 0.275 21 E C 0.643 177.305 176.600 0.104 0.000 1.029 21 E CA -0.738 55.715 56.400 0.090 0.000 0.871 21 E CB 0.311 30.010 29.700 -0.001 0.000 1.022 21 E HN 0.274 nan 8.360 nan 0.000 0.418 22 L N 6.617 127.867 121.223 0.045 0.000 2.410 22 L HA 0.052 4.392 4.340 0.001 0.000 0.273 22 L C 0.449 177.128 176.870 -0.318 0.000 1.144 22 L CA 0.106 54.837 54.840 -0.182 0.000 0.863 22 L CB 0.491 42.462 42.059 -0.148 0.000 1.140 22 L HN 0.869 nan 8.230 nan 0.000 0.463 23 L N 5.024 125.985 121.223 -0.436 0.000 2.362 23 L HA 0.400 4.740 4.340 0.001 0.000 0.204 23 L C 0.483 176.977 176.870 -0.627 0.000 1.060 23 L CA 0.220 54.636 54.840 -0.706 0.000 0.827 23 L CB 0.053 41.658 42.059 -0.757 0.000 1.027 23 L HN 0.706 nan 8.230 nan 0.000 0.474 24 A N -0.100 122.478 122.820 -0.403 0.000 2.605 24 A HA 0.663 4.983 4.320 0.001 0.000 0.294 24 A C -1.493 176.138 177.584 0.077 0.000 1.062 24 A CA -0.488 51.403 52.037 -0.243 0.000 0.682 24 A CB 1.478 20.083 19.000 -0.658 0.000 1.278 24 A HN 0.069 nan 8.150 nan 0.000 0.410 25 E N -0.264 120.068 120.200 0.219 0.000 2.266 25 E HA 0.681 5.031 4.350 0.001 0.000 0.268 25 E C -0.053 176.776 176.600 0.383 0.000 0.879 25 E CA -0.030 56.520 56.400 0.250 0.000 0.762 25 E CB 2.383 32.143 29.700 0.100 0.000 1.199 25 E HN 1.996 nan 8.360 nan 0.000 0.422 26 G N 0.296 109.286 108.800 0.317 0.000 2.381 26 G HA2 0.215 4.175 3.960 0.001 0.000 0.672 26 G HA3 0.215 4.175 3.960 0.001 0.000 0.672 26 G C -0.902 174.173 174.900 0.292 0.000 1.324 26 G CA -0.445 44.761 45.100 0.177 0.000 0.975 26 G HN 0.567 nan 8.290 nan 0.000 0.593 27 E N 0.021 120.276 120.200 0.090 0.000 1.932 27 E HA 0.635 4.985 4.350 0.001 0.000 0.259 27 E C 0.027 176.690 176.600 0.105 0.000 1.099 27 E CA -0.574 55.923 56.400 0.162 0.000 0.970 27 E CB -0.120 29.623 29.700 0.071 0.000 1.143 27 E HN 0.714 nan 8.360 nan 0.000 0.441 28 F N 0.256 120.372 119.950 0.276 0.000 2.378 28 F HA 0.487 5.014 4.527 0.001 0.000 0.319 28 F C 1.632 177.501 175.800 0.114 0.000 1.155 28 F CA 0.530 58.605 58.000 0.124 0.000 1.157 28 F CB 1.639 40.612 39.000 -0.046 0.000 1.252 28 F HN 0.428 nan 8.300 nan 0.000 0.550 29 Q N 2.320 122.252 119.800 0.220 0.000 2.824 29 Q HA 0.454 4.794 4.340 0.001 0.000 0.371 29 Q C -0.902 175.140 176.000 0.070 0.000 1.071 29 Q CA -0.400 55.481 55.803 0.130 0.000 1.064 29 Q CB -0.595 28.191 28.738 0.080 0.000 1.332 29 Q HN 0.408 nan 8.270 nan 0.000 0.445 30 I N 1.358 121.957 120.570 0.048 0.000 2.396 30 I HA 0.457 4.627 4.170 0.001 0.000 0.292 30 I C -2.036 174.079 176.117 -0.003 0.000 0.999 30 I CA -3.004 58.239 61.300 -0.094 0.000 1.310 30 I CB 0.950 38.731 38.000 -0.366 0.000 1.404 30 I HN 0.285 nan 8.210 nan 0.000 0.496 31 P HA -0.010 nan 4.420 nan 0.000 0.269 31 P C -0.603 176.740 177.300 0.071 0.000 1.209 31 P CA -0.264 62.864 63.100 0.047 0.000 0.776 31 P CB 0.362 32.072 31.700 0.018 0.000 0.876 32 W N 2.888 124.178 121.300 -0.015 0.000 2.223 32 W HA 0.326 4.986 4.660 0.000 0.000 0.334 32 W C -0.072 176.417 176.519 -0.049 0.000 1.334 32 W CA 0.611 57.946 57.345 -0.016 0.000 1.246 32 W CB 0.552 30.001 29.460 -0.017 0.000 1.184 32 W HN 0.304 nan 8.180 nan 0.000 0.563 33 S N 6.301 121.243 115.700 -1.262 0.000 2.549 33 S HA 0.448 4.918 4.470 0.001 0.000 0.280 33 S C -1.596 171.941 174.600 -1.772 0.000 1.109 33 S CA -1.526 55.873 58.200 -1.335 0.000 0.905 33 S CB 1.898 64.749 63.200 -0.582 0.000 1.081 33 S HN 0.443 nan 8.310 nan 0.000 0.477 34 P HA -0.003 nan 4.420 nan 0.000 0.226 34 P C 0.335 177.286 177.300 -0.582 0.000 1.153 34 P CA 0.966 63.486 63.100 -0.966 0.000 0.777 34 P CB -0.141 31.043 31.700 -0.859 0.000 0.794 35 Y N -0.572 119.589 120.300 -0.231 0.000 2.482 35 Y HA 0.287 4.837 4.550 0.001 0.000 0.270 35 Y C 1.457 177.339 175.900 -0.030 0.000 1.152 35 Y CA -0.513 57.536 58.100 -0.086 0.000 1.292 35 Y CB -0.377 38.046 38.460 -0.062 0.000 1.070 35 Y HN -0.116 nan 8.280 nan 0.000 0.528 36 I N 0.367 120.937 120.570 0.000 0.000 2.689 36 I HA 0.341 4.511 4.170 0.001 0.000 0.299 36 I C -1.442 174.731 176.117 0.094 0.000 1.059 36 I CA -1.252 60.110 61.300 0.104 0.000 1.055 36 I CB 2.629 40.726 38.000 0.161 0.000 1.243 36 I HN -0.268 nan 8.210 nan 0.000 0.425 37 L N 5.714 127.057 121.223 0.199 0.000 2.343 37 L HA 0.432 4.773 4.340 0.001 0.000 0.278 37 L C -0.431 176.572 176.870 0.223 0.000 0.996 37 L CA -0.441 54.520 54.840 0.202 0.000 0.831 37 L CB 1.261 43.426 42.059 0.177 0.000 1.232 37 L HN 0.498 nan 8.230 nan 0.000 0.413 38 K N 6.165 126.635 120.400 0.116 0.000 2.285 38 K HA 0.554 4.875 4.320 0.001 0.000 0.286 38 K C -1.237 175.349 176.600 -0.023 0.000 1.072 38 K CA -0.219 55.986 56.287 -0.137 0.000 0.913 38 K CB 0.437 32.812 32.500 -0.209 0.000 1.067 38 K HN 0.695 nan 8.250 nan 0.000 0.479 39 I N 5.229 125.807 120.570 0.013 0.000 2.382 39 I HA 0.155 4.326 4.170 0.001 0.000 0.286 39 I C 0.273 176.389 176.117 -0.001 0.000 1.002 39 I CA -1.015 60.318 61.300 0.054 0.000 1.135 39 I CB 1.401 39.484 38.000 0.139 0.000 1.288 39 I HN 0.876 nan 8.210 nan 0.000 0.448 40 N N 3.233 121.924 118.700 -0.015 0.000 1.238 40 N HA -0.334 4.407 4.740 0.001 0.000 0.139 40 N C 1.055 176.527 175.510 -0.064 0.000 0.512 40 N CA 2.511 55.549 53.050 -0.020 0.000 1.011 40 N CB -0.742 37.751 38.487 0.010 0.000 1.386 40 N HN 0.823 nan 8.380 nan 0.000 0.471 41 S N 0.374 116.060 115.700 -0.024 0.000 2.618 41 S HA 0.396 4.867 4.470 0.001 0.000 0.242 41 S C -0.101 174.497 174.600 -0.003 0.000 0.972 41 S CA -0.071 58.133 58.200 0.006 0.000 1.004 41 S CB 0.065 63.298 63.200 0.054 0.000 0.778 41 S HN 0.361 nan 8.310 nan 0.000 0.459 42 K N 0.656 120.976 120.400 -0.133 0.000 2.422 42 K HA 0.515 4.836 4.320 0.001 0.000 0.251 42 K C -1.842 174.502 176.600 -0.426 0.000 0.933 42 K CA -0.623 55.539 56.287 -0.208 0.000 0.798 42 K CB 1.714 34.084 32.500 -0.217 0.000 1.238 42 K HN 0.217 nan 8.250 nan 0.000 0.428 43 Y N 1.205 121.311 120.300 -0.324 0.000 2.364 43 Y HA 0.404 4.954 4.550 0.001 0.000 0.340 43 Y C -0.792 174.858 175.900 -0.418 0.000 0.975 43 Y CA -0.600 57.396 58.100 -0.173 0.000 1.089 43 Y CB 1.297 39.779 38.460 0.037 0.000 1.192 43 Y HN 0.426 nan 8.280 nan 0.000 0.454 44 Y N -0.065 120.319 120.300 0.141 0.000 2.536 44 Y HA 0.434 4.984 4.550 0.001 0.000 0.347 44 Y C 0.077 176.016 175.900 0.066 0.000 1.000 44 Y CA -1.267 56.865 58.100 0.053 0.000 1.051 44 Y CB 2.140 40.615 38.460 0.025 0.000 1.259 44 Y HN 0.469 nan 8.280 nan 0.000 0.468 45 S N 0.280 116.090 115.700 0.183 0.000 2.528 45 S HA 0.117 4.587 4.470 0.001 0.000 0.277 45 S C 0.962 175.644 174.600 0.136 0.000 1.297 45 S CA 0.089 58.373 58.200 0.138 0.000 1.052 45 S CB 0.346 63.590 63.200 0.074 0.000 0.917 45 S HN 0.863 nan 8.310 nan 0.000 0.492 46 T N 1.680 116.317 114.554 0.138 0.000 3.081 46 T HA 0.288 4.638 4.350 0.001 0.000 0.250 46 T C 0.494 175.262 174.700 0.114 0.000 1.100 46 T CA 0.427 62.597 62.100 0.117 0.000 1.038 46 T CB -0.610 68.329 68.868 0.117 0.000 0.962 46 T HN 0.785 nan 8.240 nan 0.000 0.516 47 V N -2.445 117.534 119.914 0.109 0.000 3.181 47 V HA 0.757 4.878 4.120 0.001 0.000 0.308 47 V C -0.378 175.734 176.094 0.030 0.000 1.214 47 V CA -1.461 60.886 62.300 0.078 0.000 1.053 47 V CB 1.813 33.685 31.823 0.082 0.000 1.069 47 V HN -0.085 nan 8.190 nan 0.000 0.441 48 V N 2.285 122.202 119.914 0.004 0.000 2.415 48 V HA 0.720 4.841 4.120 0.001 0.000 0.267 48 V C 0.976 177.039 176.094 -0.052 0.000 1.042 48 V CA 1.503 63.790 62.300 -0.021 0.000 1.000 48 V CB -0.253 31.553 31.823 -0.028 0.000 1.015 48 V HN 1.440 nan 8.190 nan 0.000 0.478 49 G N 4.153 112.929 108.800 -0.041 0.000 2.650 49 G HA2 0.607 4.568 3.960 0.001 0.000 0.310 49 G HA3 0.607 4.568 3.960 0.001 0.000 0.310 49 G C -2.021 172.872 174.900 -0.011 0.000 1.270 49 G CA -0.719 44.347 45.100 -0.056 0.000 0.810 49 G HN 0.485 nan 8.290 nan 0.000 0.493 50 L N 0.323 121.550 121.223 0.007 0.000 2.376 50 L HA 0.697 5.038 4.340 0.001 0.000 0.275 50 L C -1.267 175.672 176.870 0.116 0.000 0.987 50 L CA -0.799 54.070 54.840 0.048 0.000 0.828 50 L CB 1.542 43.609 42.059 0.015 0.000 1.249 50 L HN 0.454 nan 8.230 nan 0.000 0.409 51 F N 4.278 124.211 119.950 -0.028 0.000 2.467 51 F HA 0.457 4.984 4.527 0.001 0.000 0.362 51 F C -0.100 175.688 175.800 -0.020 0.000 1.090 51 F CA 0.089 58.073 58.000 -0.027 0.000 1.202 51 F CB 0.449 39.414 39.000 -0.058 0.000 1.113 51 F HN 0.534 nan 8.300 nan 0.000 0.541 52 D N 3.824 123.923 120.400 -0.503 0.000 2.732 52 D HA 0.617 5.257 4.640 0.001 0.000 0.229 52 D C -1.613 174.366 176.300 -0.536 0.000 1.152 52 D CA -0.223 53.520 54.000 -0.429 0.000 0.854 52 D CB 2.500 43.192 40.800 -0.180 0.000 1.590 52 D HN 0.272 nan 8.370 nan 0.000 0.468 53 V N 0.622 120.309 119.914 -0.378 0.000 2.735 53 V HA 0.905 5.026 4.120 0.001 0.000 0.310 53 V C -0.105 175.915 176.094 -0.124 0.000 1.061 53 V CA -0.869 61.278 62.300 -0.255 0.000 0.913 53 V CB 1.344 33.008 31.823 -0.266 0.000 1.005 53 V HN 0.698 nan 8.190 nan 0.000 0.428 54 K N 1.446 121.804 120.400 -0.071 0.000 2.613 54 K HA 0.580 4.900 4.320 0.001 0.000 0.248 54 K C 0.056 176.644 176.600 -0.021 0.000 0.959 54 K CA -0.132 56.126 56.287 -0.048 0.000 0.855 54 K CB 0.687 33.154 32.500 -0.054 0.000 1.143 54 K HN 0.860 nan 8.250 nan 0.000 0.437 55 D N 0.505 120.899 120.400 -0.010 0.000 4.187 55 D HA -0.269 4.371 4.640 0.001 0.000 0.175 55 D C 1.248 177.569 176.300 0.035 0.000 0.709 55 D CA 3.641 57.646 54.000 0.008 0.000 1.055 55 D CB -0.955 39.849 40.800 0.006 0.000 0.477 55 D HN 1.031 nan 8.370 nan 0.000 0.438 56 T N -2.762 111.822 114.554 0.051 0.000 3.044 56 T HA 0.461 4.811 4.350 0.001 0.000 0.260 56 T C 0.852 175.641 174.700 0.148 0.000 1.019 56 T CA 1.089 63.256 62.100 0.112 0.000 0.921 56 T CB 0.502 69.430 68.868 0.101 0.000 1.053 56 T HN 0.695 nan 8.240 nan 0.000 0.533 57 Q N 0.993 120.817 119.800 0.039 0.000 2.239 57 Q HA 0.875 5.215 4.340 0.001 0.000 0.193 57 Q C -0.261 175.697 176.000 -0.070 0.000 1.004 57 Q CA -0.882 54.858 55.803 -0.105 0.000 1.040 57 Q CB 0.574 29.219 28.738 -0.155 0.000 1.149 57 Q HN 0.859 nan 8.270 nan 0.000 0.535 58 F N -2.950 116.880 119.950 -0.200 0.000 2.807 58 F HA 0.724 5.252 4.527 0.001 0.000 0.316 58 F C -0.771 174.927 175.800 -0.171 0.000 1.162 58 F CA -0.641 57.204 58.000 -0.257 0.000 0.910 58 F CB 1.214 40.014 39.000 -0.332 0.000 1.314 58 F HN 0.970 nan 8.300 nan 0.000 0.454 59 E N 0.026 120.305 120.200 0.131 0.000 2.429 59 E HA 0.660 5.010 4.350 0.001 0.000 0.280 59 E C -2.284 174.438 176.600 0.203 0.000 1.068 59 E CA -1.218 55.256 56.400 0.123 0.000 0.837 59 E CB 2.533 32.239 29.700 0.010 0.000 1.357 59 E HN 0.584 nan 8.360 nan 0.000 0.455 60 V N 1.810 121.850 119.914 0.211 0.000 2.417 60 V HA 0.386 4.506 4.120 0.001 0.000 0.291 60 V C -0.148 175.957 176.094 0.017 0.000 1.024 60 V CA -0.661 61.740 62.300 0.168 0.000 0.861 60 V CB 1.119 33.058 31.823 0.194 0.000 0.985 60 V HN 0.538 nan 8.190 nan 0.000 0.436 61 I N 7.854 128.394 120.570 -0.050 0.000 2.297 61 I HA 0.309 4.480 4.170 0.001 0.000 0.291 61 I C -2.063 173.908 176.117 -0.244 0.000 1.033 61 I CA -1.843 59.367 61.300 -0.149 0.000 1.253 61 I CB 1.562 39.513 38.000 -0.082 0.000 1.396 61 I HN 0.418 nan 8.210 nan 0.000 0.476 62 P HA 0.067 nan 4.420 nan 0.000 0.271 62 P C 0.212 177.366 177.300 -0.245 0.000 1.216 62 P CA -0.012 62.821 63.100 -0.445 0.000 0.771 62 P CB 1.347 32.593 31.700 -0.756 0.000 0.864 63 L N 0.691 121.817 121.223 -0.162 0.000 2.607 63 L HA 0.244 4.584 4.340 0.001 0.000 0.228 63 L C 0.975 177.786 176.870 -0.099 0.000 1.123 63 L CA 0.612 55.387 54.840 -0.109 0.000 0.890 63 L CB 0.001 42.004 42.059 -0.092 0.000 1.103 63 L HN 0.389 nan 8.230 nan 0.000 0.468 64 E N -0.419 119.710 120.200 -0.118 0.000 2.367 64 E HA 0.685 5.035 4.350 0.001 0.000 0.273 64 E C -0.703 175.822 176.600 -0.125 0.000 0.903 64 E CA -0.179 56.169 56.400 -0.087 0.000 0.764 64 E CB 2.275 31.943 29.700 -0.052 0.000 1.252 64 E HN 0.026 nan 8.360 nan 0.000 0.446 65 G N 0.908 109.640 108.800 -0.112 0.000 3.101 65 G HA2 0.013 3.974 3.960 0.001 0.000 0.672 65 G HA3 0.013 3.974 3.960 0.001 0.000 0.672 65 G C -0.044 174.716 174.900 -0.233 0.000 1.331 65 G CA -0.102 44.860 45.100 -0.230 0.000 0.925 65 G HN 0.359 nan 8.290 nan 0.000 0.596 66 S N 0.634 116.254 115.700 -0.134 0.000 2.523 66 S HA 0.414 4.884 4.470 0.001 0.000 0.217 66 S C 0.824 175.451 174.600 0.046 0.000 0.996 66 S CA 0.342 58.529 58.200 -0.022 0.000 0.921 66 S CB -0.177 63.060 63.200 0.062 0.000 0.829 66 S HN 0.928 nan 8.310 nan 0.000 0.495 67 F N 0.986 120.994 119.950 0.096 0.000 2.378 67 F HA 0.675 5.203 4.527 0.000 0.000 0.325 67 F C -0.545 175.368 175.800 0.188 0.000 1.097 67 F CA -1.651 56.422 58.000 0.121 0.000 1.079 67 F CB 0.242 39.296 39.000 0.089 0.000 1.240 67 F HN 0.068 nan 8.300 nan 0.000 0.519 68 Y N 2.811 123.256 120.300 0.241 0.000 2.341 68 Y HA 0.407 4.958 4.550 0.001 0.000 0.337 68 Y C -1.715 174.362 175.900 0.295 0.000 1.014 68 Y CA -1.930 56.275 58.100 0.174 0.000 1.111 68 Y CB 0.806 39.317 38.460 0.086 0.000 1.194 68 Y HN 0.708 nan 8.280 nan 0.000 0.462 69 Y N 9.054 129.105 120.300 -0.415 0.000 2.367 69 Y HA 0.487 5.038 4.550 0.001 0.000 0.342 69 Y C -2.316 173.006 175.900 -0.964 0.000 0.979 69 Y CA -2.774 55.088 58.100 -0.396 0.000 1.161 69 Y CB 0.809 39.278 38.460 0.015 0.000 1.155 69 Y HN 0.594 nan 8.280 nan 0.000 0.503 70 P HA 0.218 nan 4.420 nan 0.000 0.267 70 P C -1.231 175.721 177.300 -0.579 0.000 1.200 70 P CA 0.270 62.668 63.100 -1.171 0.000 0.772 70 P CB 0.451 31.117 31.700 -1.723 0.000 0.855 71 K N 2.212 122.539 120.400 -0.122 0.000 2.498 71 K HA 0.473 4.793 4.320 0.001 0.000 0.254 71 K C -0.303 176.403 176.600 0.175 0.000 0.933 71 K CA -0.802 55.579 56.287 0.157 0.000 0.806 71 K CB 0.769 33.382 32.500 0.188 0.000 1.301 71 K HN 0.442 nan 8.250 nan 0.000 0.432 72 I N 2.087 122.786 120.570 0.215 0.000 2.648 72 I HA 0.255 4.425 4.170 0.001 0.000 0.284 72 I C 1.578 177.773 176.117 0.130 0.000 1.153 72 I CA 1.762 63.163 61.300 0.168 0.000 1.426 72 I CB 0.580 38.671 38.000 0.152 0.000 1.381 72 I HN 1.171 nan 8.210 nan 0.000 0.571 73 N N 2.875 121.640 118.700 0.108 0.000 2.948 73 N HA -0.177 4.563 4.740 0.001 0.000 0.239 73 N C 0.059 175.627 175.510 0.097 0.000 0.954 73 N CA 0.996 54.099 53.050 0.088 0.000 0.941 73 N CB -2.098 36.434 38.487 0.076 0.000 1.101 73 N HN 0.712 nan 8.380 nan 0.000 0.579 74 D N -0.429 120.045 120.400 0.123 0.000 2.389 74 D HA 0.609 5.249 4.640 0.001 0.000 0.247 74 D C 0.862 177.220 176.300 0.097 0.000 1.128 74 D CA 0.849 54.927 54.000 0.131 0.000 0.884 74 D CB 0.982 41.911 40.800 0.215 0.000 1.194 74 D HN 1.313 nan 8.370 nan 0.000 0.441 75 I N 1.714 122.343 120.570 0.098 0.000 2.395 75 I HA 0.509 4.680 4.170 0.001 0.000 0.289 75 I C 0.064 176.235 176.117 0.090 0.000 1.023 75 I CA -0.344 61.025 61.300 0.115 0.000 1.350 75 I CB 1.221 39.352 38.000 0.219 0.000 1.409 75 I HN 0.218 nan 8.210 nan 0.000 0.507 76 V N 6.423 126.368 119.914 0.052 0.000 2.932 76 V HA 0.643 4.764 4.120 0.001 0.000 0.307 76 V C -0.477 175.629 176.094 0.020 0.000 1.147 76 V CA -0.533 61.746 62.300 -0.034 0.000 0.951 76 V CB 1.976 33.736 31.823 -0.106 0.000 1.031 76 V HN 1.057 nan 8.190 nan 0.000 0.426 77 I N 2.966 123.550 120.570 0.023 0.000 2.362 77 I HA 0.937 5.108 4.170 0.001 0.000 0.289 77 I C 0.080 176.260 176.117 0.105 0.000 0.994 77 I CA -0.089 61.249 61.300 0.063 0.000 1.158 77 I CB 1.542 39.575 38.000 0.055 0.000 1.315 77 I HN 0.656 nan 8.210 nan 0.000 0.451 78 G N 6.068 114.963 108.800 0.158 0.000 2.511 78 G HA2 0.621 4.581 3.960 0.001 0.000 0.318 78 G HA3 0.621 4.581 3.960 0.001 0.000 0.318 78 G C -1.629 173.416 174.900 0.242 0.000 1.210 78 G CA -0.775 44.423 45.100 0.163 0.000 0.969 78 G HN 0.593 nan 8.290 nan 0.000 0.484 79 L N 1.476 122.769 121.223 0.117 0.000 2.305 79 L HA 0.553 4.894 4.340 0.001 0.000 0.284 79 L C -0.015 176.829 176.870 -0.045 0.000 1.013 79 L CA -0.716 54.086 54.840 -0.063 0.000 0.819 79 L CB 1.732 43.707 42.059 -0.139 0.000 1.227 79 L HN 0.270 nan 8.230 nan 0.000 0.417 80 V N 6.186 126.059 119.914 -0.068 0.000 2.529 80 V HA 0.136 4.256 4.120 0.001 0.000 0.292 80 V C 0.923 176.992 176.094 -0.043 0.000 1.028 80 V CA 0.195 62.470 62.300 -0.042 0.000 1.074 80 V CB 0.590 32.386 31.823 -0.045 0.000 0.958 80 V HN 0.908 nan 8.190 nan 0.000 0.481 81 E N 2.307 122.498 120.200 -0.014 0.000 2.306 81 E HA 0.156 4.507 4.350 0.001 0.000 0.201 81 E C -0.212 176.391 176.600 0.005 0.000 0.874 81 E CA 0.189 56.587 56.400 -0.004 0.000 0.972 81 E CB 0.733 30.443 29.700 0.016 0.000 0.957 81 E HN 0.808 nan 8.360 nan 0.000 0.492 82 D N -0.121 120.289 120.400 0.018 0.000 2.738 82 D HA 0.203 4.844 4.640 0.001 0.000 0.237 82 D C -1.732 174.580 176.300 0.021 0.000 1.123 82 D CA -0.508 53.508 54.000 0.026 0.000 0.856 82 D CB 2.925 43.754 40.800 0.048 0.000 1.552 82 D HN -0.136 nan 8.370 nan 0.000 0.480 83 V N 2.008 121.932 119.914 0.017 0.000 2.277 83 V HA 0.698 4.819 4.120 0.001 0.000 0.269 83 V C 0.017 176.132 176.094 0.034 0.000 1.036 83 V CA 0.062 62.368 62.300 0.011 0.000 0.821 83 V CB 0.205 32.027 31.823 -0.002 0.000 1.052 83 V HN 0.667 nan 8.190 nan 0.000 0.462 84 E N 3.952 124.192 120.200 0.066 0.000 2.351 84 E HA 0.589 4.940 4.350 0.001 0.000 0.255 84 E C 1.339 177.987 176.600 0.080 0.000 1.188 84 E CA 0.225 56.685 56.400 0.100 0.000 0.940 84 E CB 0.800 30.621 29.700 0.201 0.000 1.094 84 E HN 1.591 nan 8.360 nan 0.000 0.474 85 I N -1.736 118.881 120.570 0.079 0.000 2.394 85 I HA 0.206 4.376 4.170 0.001 0.000 0.251 85 I C 2.074 178.231 176.117 0.066 0.000 1.136 85 I CA 2.683 64.018 61.300 0.058 0.000 1.425 85 I CB -1.523 36.505 38.000 0.047 0.000 1.079 85 I HN 1.215 nan 8.210 nan 0.000 0.425 86 Y N -0.089 120.278 120.300 0.110 0.000 2.716 86 Y HA 0.630 5.180 4.550 0.001 0.000 0.260 86 Y C 0.849 176.842 175.900 0.155 0.000 1.141 86 Y CA 0.054 58.225 58.100 0.119 0.000 1.168 86 Y CB 0.129 38.662 38.460 0.123 0.000 1.189 86 Y HN 1.436 nan 8.280 nan 0.000 0.549 87 G N -2.420 106.422 108.800 0.071 0.000 2.345 87 G HA2 0.471 4.431 3.960 0.001 0.000 0.285 87 G HA3 0.471 4.431 3.960 0.001 0.000 0.285 87 G C -1.085 173.673 174.900 -0.235 0.000 1.297 87 G CA 0.132 45.118 45.100 -0.188 0.000 0.875 87 G HN 1.729 nan 8.290 nan 0.000 0.506 88 W N -0.469 120.526 121.300 -0.510 0.000 2.883 88 W HA 0.718 5.378 4.660 0.001 0.000 0.335 88 W C -0.667 175.729 176.519 -0.205 0.000 1.083 88 W CA -0.768 56.433 57.345 -0.240 0.000 1.233 88 W CB 1.087 30.450 29.460 -0.162 0.000 1.412 88 W HN 0.906 nan 8.180 nan 0.000 0.490 89 V N 3.686 123.614 119.914 0.023 0.000 2.461 89 V HA 0.552 4.672 4.120 0.001 0.000 0.275 89 V C 0.022 176.149 176.094 0.056 0.000 1.047 89 V CA -0.703 61.669 62.300 0.120 0.000 0.955 89 V CB 0.546 32.462 31.823 0.156 0.000 0.988 89 V HN 0.607 nan 8.190 nan 0.000 0.471 90 V N 3.577 123.531 119.914 0.067 0.000 2.555 90 V HA 0.374 4.495 4.120 0.001 0.000 0.302 90 V C -0.409 175.727 176.094 0.070 0.000 1.038 90 V CA -0.772 61.557 62.300 0.048 0.000 0.887 90 V CB 2.143 33.988 31.823 0.036 0.000 0.991 90 V HN 0.946 nan 8.190 nan 0.000 0.434 91 D N 3.777 124.212 120.400 0.059 0.000 2.347 91 D HA 0.340 4.980 4.640 0.001 0.000 0.235 91 D C 0.567 176.919 176.300 0.087 0.000 1.149 91 D CA -0.286 53.757 54.000 0.072 0.000 0.850 91 D CB 0.824 41.657 40.800 0.056 0.000 1.061 91 D HN 0.590 nan 8.370 nan 0.000 0.487 92 I N -0.114 120.513 120.570 0.096 0.000 3.877 92 I HA 0.328 4.499 4.170 0.001 0.000 0.332 92 I C 0.235 176.418 176.117 0.109 0.000 1.525 92 I CA -0.775 60.575 61.300 0.082 0.000 1.146 92 I CB -0.187 37.859 38.000 0.076 0.000 1.137 92 I HN 0.304 nan 8.210 nan 0.000 0.424 93 K N 0.791 121.266 120.400 0.124 0.000 3.069 93 K HA -0.186 4.134 4.320 0.001 0.000 0.267 93 K C 0.277 177.018 176.600 0.234 0.000 1.082 93 K CA 0.639 57.016 56.287 0.151 0.000 0.782 93 K CB -1.388 31.186 32.500 0.123 0.000 1.230 93 K HN 0.739 nan 8.250 nan 0.000 0.488 94 A N -0.155 122.796 122.820 0.218 0.000 2.288 94 A HA 0.599 4.919 4.320 0.001 0.000 0.328 94 A C -1.879 175.722 177.584 0.030 0.000 1.123 94 A CA -1.338 50.815 52.037 0.192 0.000 0.861 94 A CB 0.612 19.714 19.000 0.171 0.000 1.272 94 A HN -0.075 nan 8.150 nan 0.000 0.490 95 P HA -0.001 nan 4.420 nan 0.000 0.231 95 P C -0.883 176.045 177.300 -0.620 0.000 1.158 95 P CA 1.299 64.131 63.100 -0.447 0.000 0.763 95 P CB -0.177 31.091 31.700 -0.720 0.000 0.805 96 Y N -1.156 119.157 120.300 0.023 0.000 2.425 96 Y HA 0.442 4.993 4.550 0.000 0.000 0.344 96 Y C 0.723 176.650 175.900 0.046 0.000 0.969 96 Y CA -1.587 56.536 58.100 0.038 0.000 1.052 96 Y CB 1.384 39.875 38.460 0.051 0.000 1.215 96 Y HN -0.464 nan 8.280 nan 0.000 0.451 97 K N 1.762 122.283 120.400 0.200 0.000 2.295 97 K HA 0.589 4.910 4.320 0.001 0.000 0.270 97 K C -0.270 176.434 176.600 0.174 0.000 1.011 97 K CA -0.074 56.306 56.287 0.155 0.000 0.953 97 K CB 0.640 33.217 32.500 0.128 0.000 0.956 97 K HN 0.736 nan 8.250 nan 0.000 0.477 98 A N 2.086 124.997 122.820 0.152 0.000 2.299 98 A HA 0.605 4.925 4.320 0.001 0.000 0.332 98 A C -1.605 176.100 177.584 0.202 0.000 1.131 98 A CA -0.449 51.684 52.037 0.159 0.000 0.844 98 A CB 0.614 19.684 19.000 0.116 0.000 1.251 98 A HN 0.663 nan 8.150 nan 0.000 0.486 99 Y N 0.583 120.916 120.300 0.055 0.000 2.421 99 Y HA 0.570 5.121 4.550 0.001 0.000 0.339 99 Y C -1.490 174.432 175.900 0.037 0.000 0.996 99 Y CA -0.992 57.134 58.100 0.043 0.000 1.046 99 Y CB 1.829 40.313 38.460 0.040 0.000 1.226 99 Y HN 0.668 nan 8.280 nan 0.000 0.445 100 L N 9.408 130.352 121.223 -0.466 0.000 2.298 100 L HA 0.708 5.048 4.340 0.001 0.000 0.284 100 L C -2.841 173.681 176.870 -0.581 0.000 1.013 100 L CA -2.513 52.122 54.840 -0.341 0.000 0.824 100 L CB 1.177 43.115 42.059 -0.201 0.000 1.221 100 L HN 0.420 nan 8.230 nan 0.000 0.418 101 P HA 0.281 nan 4.420 nan 0.000 0.284 101 P C -0.011 177.233 177.300 -0.093 0.000 1.253 101 P CA -0.400 62.624 63.100 -0.128 0.000 0.800 101 P CB 1.321 33.111 31.700 0.150 0.000 0.961 102 A N 3.039 125.822 122.820 -0.062 0.000 1.883 102 A HA -0.203 4.118 4.320 0.001 0.000 0.217 102 A C 2.193 179.767 177.584 -0.018 0.000 1.186 102 A CA 2.486 54.497 52.037 -0.043 0.000 0.624 102 A CB -1.905 17.085 19.000 -0.017 0.000 0.822 102 A HN 0.634 nan 8.150 nan 0.000 0.444 103 S N 0.536 116.240 115.700 0.007 0.000 2.420 103 S HA -0.281 4.189 4.470 0.001 0.000 0.237 103 S C 1.865 176.467 174.600 0.003 0.000 1.023 103 S CA 1.559 59.765 58.200 0.010 0.000 0.991 103 S CB -0.822 62.393 63.200 0.024 0.000 0.792 103 S HN 0.719 nan 8.310 nan 0.000 0.488 104 N N 1.380 120.079 118.700 -0.001 0.000 2.062 104 N HA -0.091 4.649 4.740 0.001 0.000 0.191 104 N C 1.870 177.370 175.510 -0.017 0.000 1.042 104 N CA 1.632 54.678 53.050 -0.005 0.000 0.845 104 N CB -0.441 38.043 38.487 -0.005 0.000 1.024 104 N HN 0.447 nan 8.380 nan 0.000 0.424 105 L N 0.927 122.133 121.223 -0.029 0.000 2.201 105 L HA -0.003 4.337 4.340 0.001 0.000 0.212 105 L C 1.939 178.794 176.870 -0.025 0.000 1.105 105 L CA 1.069 55.889 54.840 -0.033 0.000 0.775 105 L CB -0.551 41.481 42.059 -0.045 0.000 0.913 105 L HN 0.155 nan 8.230 nan 0.000 0.440 106 L N -0.034 121.178 121.223 -0.019 0.000 2.102 106 L HA 0.316 4.656 4.340 0.001 0.000 0.202 106 L C 1.859 178.723 176.870 -0.010 0.000 1.076 106 L CA 1.369 56.201 54.840 -0.014 0.000 0.761 106 L CB -1.362 40.691 42.059 -0.010 0.000 0.921 106 L HN 0.458 nan 8.230 nan 0.000 0.444 107 G N 0.097 108.892 108.800 -0.007 0.000 2.134 107 G HA2 -0.228 3.733 3.960 0.001 0.000 0.209 107 G HA3 -0.228 3.733 3.960 0.001 0.000 0.209 107 G C 0.248 175.148 174.900 -0.001 0.000 0.993 107 G CA 0.272 45.369 45.100 -0.005 0.000 0.669 107 G HN 0.559 nan 8.290 nan 0.000 0.519 108 R N -2.587 117.913 120.500 0.001 0.000 2.765 108 R HA 0.738 5.078 4.340 0.001 0.000 0.277 108 R C 0.138 176.442 176.300 0.006 0.000 1.028 108 R CA -0.341 55.761 56.100 0.004 0.000 0.860 108 R CB -0.082 30.219 30.300 0.002 0.000 1.270 108 R HN 1.165 nan 8.270 nan 0.000 0.484 109 S N 1.116 116.821 115.700 0.009 0.000 2.576 109 S HA 0.337 4.808 4.470 0.001 0.000 0.272 109 S C 0.436 175.042 174.600 0.011 0.000 1.352 109 S CA -0.327 57.880 58.200 0.012 0.000 1.021 109 S CB 0.182 63.390 63.200 0.013 0.000 0.887 109 S HN 0.463 nan 8.310 nan 0.000 0.542 110 I N 1.900 122.479 120.570 0.014 0.000 2.948 110 I HA 0.035 4.206 4.170 0.001 0.000 0.290 110 I C 0.129 176.251 176.117 0.010 0.000 1.226 110 I CA 0.262 61.569 61.300 0.012 0.000 1.413 110 I CB 0.484 38.495 38.000 0.018 0.000 1.352 110 I HN 0.623 nan 8.210 nan 0.000 0.597 111 N N 4.549 123.253 118.700 0.008 0.000 2.430 111 N HA 0.196 4.937 4.740 0.001 0.000 0.298 111 N C 0.767 176.281 175.510 0.007 0.000 1.130 111 N CA -0.517 52.536 53.050 0.006 0.000 0.894 111 N CB 1.817 40.306 38.487 0.004 0.000 1.209 111 N HN 0.551 nan 8.380 nan 0.000 0.503 112 V N 1.574 121.492 119.914 0.006 0.000 2.231 112 V HA -0.156 3.964 4.120 0.001 0.000 0.250 112 V C 1.175 177.272 176.094 0.006 0.000 1.058 112 V CA 2.391 64.695 62.300 0.006 0.000 1.022 112 V CB -0.768 31.058 31.823 0.005 0.000 0.640 112 V HN 0.807 nan 8.190 nan 0.000 0.445 113 G N 0.404 109.207 108.800 0.004 0.000 3.458 113 G HA2 0.357 4.318 3.960 0.001 0.000 0.256 113 G HA3 0.357 4.318 3.960 0.001 0.000 0.256 113 G C 0.225 175.127 174.900 0.003 0.000 0.938 113 G CA -0.233 44.869 45.100 0.004 0.000 1.890 113 G HN 0.558 nan 8.290 nan 0.000 0.639 114 E N -0.157 120.046 120.200 0.004 0.000 3.846 114 E HA 0.460 4.810 4.350 0.001 0.000 0.262 114 E C 0.966 177.568 176.600 0.004 0.000 0.786 114 E CA 0.521 56.923 56.400 0.003 0.000 1.620 114 E CB 0.333 30.035 29.700 0.004 0.000 1.928 114 E HN 0.325 nan 8.360 nan 0.000 0.410 115 D N -1.816 118.586 120.400 0.004 0.000 2.954 115 D HA -0.123 4.518 4.640 0.001 0.000 0.200 115 D C 0.351 176.652 176.300 0.002 0.000 1.022 115 D CA 0.842 54.845 54.000 0.005 0.000 1.003 115 D CB -2.428 38.375 40.800 0.006 0.000 1.073 115 D HN 0.455 nan 8.370 nan 0.000 0.438 116 L N -1.924 119.298 121.223 -0.000 0.000 2.452 116 L HA 0.881 5.221 4.340 0.001 0.000 0.267 116 L C 2.192 179.059 176.870 -0.005 0.000 1.188 116 L CA 1.206 56.045 54.840 -0.002 0.000 0.821 116 L CB -0.336 41.721 42.059 -0.003 0.000 1.102 116 L HN 1.617 nan 8.230 nan 0.000 0.470 117 R N 1.544 122.041 120.500 -0.005 0.000 2.432 117 R HA 0.454 4.794 4.340 0.001 0.000 0.260 117 R C 2.084 178.378 176.300 -0.009 0.000 0.935 117 R CA 1.232 57.327 56.100 -0.009 0.000 1.080 117 R CB -1.444 28.851 30.300 -0.008 0.000 1.155 117 R HN 1.474 nan 8.270 nan 0.000 0.531 118 R N -1.210 119.286 120.500 -0.006 0.000 2.249 118 R HA -0.088 4.252 4.340 0.001 0.000 0.230 118 R C 2.433 178.729 176.300 -0.007 0.000 1.121 118 R CA 2.270 58.367 56.100 -0.005 0.000 0.997 118 R CB -2.021 28.277 30.300 -0.003 0.000 0.867 118 R HN 1.002 nan 8.270 nan 0.000 0.465 119 Y N -0.761 119.532 120.300 -0.011 0.000 2.153 119 Y HA 0.630 5.181 4.550 0.001 0.000 0.289 119 Y C 1.336 177.227 175.900 -0.016 0.000 1.119 119 Y CA 0.992 59.083 58.100 -0.015 0.000 1.116 119 Y CB 0.329 38.776 38.460 -0.020 0.000 1.004 119 Y HN 0.284 nan 8.280 nan 0.000 0.501 120 L N 0.045 121.256 121.223 -0.020 0.000 2.493 120 L HA 0.612 4.952 4.340 0.001 0.000 0.265 120 L C -0.654 176.202 176.870 -0.022 0.000 0.954 120 L CA -0.378 54.450 54.840 -0.021 0.000 0.844 120 L CB 2.042 44.083 42.059 -0.030 0.000 1.302 120 L HN 0.622 nan 8.230 nan 0.000 0.405 121 D N 1.429 121.817 120.400 -0.020 0.000 2.525 121 D HA 0.725 5.365 4.640 0.001 0.000 0.249 121 D C -0.227 176.054 176.300 -0.032 0.000 1.072 121 D CA -0.530 53.457 54.000 -0.022 0.000 1.067 121 D CB 1.827 42.618 40.800 -0.016 0.000 1.282 121 D HN 0.259 nan 8.370 nan 0.000 0.587 122 V N 0.390 120.286 119.914 -0.030 0.000 2.599 122 V HA 0.482 4.602 4.120 0.001 0.000 0.300 122 V C 2.030 178.088 176.094 -0.060 0.000 1.034 122 V CA 1.634 63.910 62.300 -0.041 0.000 1.115 122 V CB 0.361 32.167 31.823 -0.029 0.000 0.934 122 V HN 1.779 nan 8.190 nan 0.000 0.485 123 G N 3.581 112.322 108.800 -0.099 0.000 2.213 123 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 123 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 123 G C -0.006 174.784 174.900 -0.182 0.000 0.991 123 G CA 0.027 45.043 45.100 -0.140 0.000 0.629 123 G HN 0.657 nan 8.290 nan 0.000 0.517 124 D N 0.251 120.578 120.400 -0.121 0.000 2.382 124 D HA 0.463 5.104 4.640 0.001 0.000 0.245 124 D C 0.366 176.588 176.300 -0.129 0.000 1.120 124 D CA 0.137 54.090 54.000 -0.077 0.000 0.890 124 D CB 0.370 41.158 40.800 -0.019 0.000 1.201 124 D HN 0.320 nan 8.370 nan 0.000 0.433 125 Y N 0.065 120.385 120.300 0.032 0.000 2.307 125 Y HA 0.354 4.905 4.550 0.001 0.000 0.324 125 Y C 0.450 176.360 175.900 0.017 0.000 1.238 125 Y CA -0.581 57.541 58.100 0.036 0.000 1.280 125 Y CB 1.204 39.706 38.460 0.070 0.000 1.248 125 Y HN 0.006 nan 8.280 nan 0.000 0.508 126 V N 3.526 123.561 119.914 0.202 0.000 2.638 126 V HA 0.427 4.547 4.120 0.001 0.000 0.306 126 V C -0.466 175.661 176.094 0.055 0.000 1.052 126 V CA -1.191 61.158 62.300 0.081 0.000 0.885 126 V CB 1.711 33.554 31.823 0.033 0.000 0.999 126 V HN 0.549 nan 8.190 nan 0.000 0.424 127 I N 3.506 124.063 120.570 -0.023 0.000 2.342 127 I HA 0.798 4.968 4.170 0.001 0.000 0.291 127 I C 0.449 176.527 176.117 -0.065 0.000 1.010 127 I CA -0.062 61.195 61.300 -0.071 0.000 1.308 127 I CB 1.374 39.246 38.000 -0.213 0.000 1.400 127 I HN 0.898 nan 8.210 nan 0.000 0.488 128 A N 4.496 127.297 122.820 -0.032 0.000 2.609 128 A HA 0.945 5.265 4.320 0.001 0.000 0.291 128 A C -0.481 177.104 177.584 0.001 0.000 1.096 128 A CA -0.737 51.288 52.037 -0.021 0.000 0.684 128 A CB 1.483 20.479 19.000 -0.007 0.000 1.282 128 A HN 0.713 nan 8.150 nan 0.000 0.412 129 R N 0.410 120.914 120.500 0.008 0.000 2.532 129 R HA 0.764 5.104 4.340 0.001 0.000 0.295 129 R C -0.571 175.758 176.300 0.047 0.000 0.968 129 R CA -0.482 55.637 56.100 0.031 0.000 0.916 129 R CB 0.365 30.681 30.300 0.026 0.000 1.124 129 R HN 0.739 nan 8.270 nan 0.000 0.463 130 I N 2.731 123.343 120.570 0.070 0.000 2.363 130 I HA 0.235 4.405 4.170 0.001 0.000 0.292 130 I C 1.680 177.852 176.117 0.092 0.000 1.075 130 I CA 0.468 61.820 61.300 0.088 0.000 1.333 130 I CB 1.370 39.432 38.000 0.103 0.000 1.415 130 I HN 1.000 nan 8.210 nan 0.000 0.502 131 E N 5.207 125.459 120.200 0.086 0.000 2.190 131 E HA -0.002 4.348 4.350 0.001 0.000 0.191 131 E C 0.547 177.200 176.600 0.089 0.000 0.978 131 E CA 0.648 57.094 56.400 0.076 0.000 0.839 131 E CB 0.194 29.930 29.700 0.060 0.000 0.787 131 E HN 0.658 nan 8.360 nan 0.000 0.473 132 N N -1.542 117.227 118.700 0.114 0.000 2.287 132 N HA 0.569 5.309 4.740 0.001 0.000 0.289 132 N C -1.946 173.688 175.510 0.207 0.000 1.066 132 N CA -0.846 52.275 53.050 0.118 0.000 0.841 132 N CB 1.638 40.171 38.487 0.077 0.000 1.599 132 N HN 0.230 nan 8.380 nan 0.000 0.476 133 F N 1.933 121.880 119.950 -0.005 0.000 2.704 133 F HA 0.472 4.999 4.527 0.001 0.000 0.312 133 F C -1.951 173.825 175.800 -0.040 0.000 1.108 133 F CA -0.549 57.428 58.000 -0.040 0.000 1.005 133 F CB 1.075 40.047 39.000 -0.046 0.000 1.277 133 F HN 0.657 nan 8.300 nan 0.000 0.445 134 D N 2.050 121.707 120.400 -1.239 0.000 2.738 134 D HA 0.382 5.022 4.640 0.001 0.000 0.308 134 D C 0.453 176.157 176.300 -0.994 0.000 1.311 134 D CA -0.247 53.111 54.000 -1.069 0.000 0.799 134 D CB 0.790 41.332 40.800 -0.429 0.000 1.332 134 D HN 0.623 nan 8.370 nan 0.000 0.441 135 R N -0.097 120.078 120.500 -0.541 0.000 2.226 135 R HA 0.054 4.394 4.340 0.001 0.000 0.246 135 R C 2.156 178.287 176.300 -0.282 0.000 1.161 135 R CA 2.837 58.748 56.100 -0.314 0.000 0.997 135 R CB -2.077 28.126 30.300 -0.161 0.000 0.870 135 R HN 0.745 nan 8.270 nan 0.000 0.465 136 S N -0.041 115.489 115.700 -0.283 0.000 2.486 136 S HA 0.491 4.961 4.470 0.001 0.000 0.220 136 S C 1.012 175.495 174.600 -0.195 0.000 1.011 136 S CA 0.711 58.794 58.200 -0.195 0.000 0.921 136 S CB -0.180 62.930 63.200 -0.150 0.000 0.785 136 S HN 0.859 nan 8.310 nan 0.000 0.517 137 I N -2.457 117.958 120.570 -0.259 0.000 2.934 137 I HA 0.576 4.746 4.170 0.001 0.000 0.306 137 I C -2.056 173.973 176.117 -0.146 0.000 1.110 137 I CA -1.070 60.127 61.300 -0.171 0.000 1.019 137 I CB 1.923 39.853 38.000 -0.117 0.000 1.227 137 I HN -0.273 nan 8.210 nan 0.000 0.434 138 D N 4.812 125.186 120.400 -0.043 0.000 2.341 138 D HA 0.301 4.942 4.640 0.001 0.000 0.245 138 D C -2.328 174.072 176.300 0.166 0.000 1.106 138 D CA -0.888 53.150 54.000 0.063 0.000 0.905 138 D CB 1.077 41.930 40.800 0.089 0.000 1.202 138 D HN 0.402 nan 8.370 nan 0.000 0.426 139 P HA -0.002 nan 4.420 nan 0.000 0.267 139 P C -0.472 176.931 177.300 0.172 0.000 1.209 139 P CA -0.107 63.125 63.100 0.220 0.000 0.763 139 P CB 0.549 32.276 31.700 0.044 0.000 0.816 140 V N 5.101 125.114 119.914 0.166 0.000 2.472 140 V HA 0.343 4.464 4.120 0.001 0.000 0.290 140 V C 0.670 176.835 176.094 0.118 0.000 1.037 140 V CA -0.658 61.738 62.300 0.159 0.000 0.908 140 V CB 1.297 33.206 31.823 0.144 0.000 0.985 140 V HN 0.357 nan 8.190 nan 0.000 0.454 141 L N 3.016 124.296 121.223 0.094 0.000 2.334 141 L HA 0.716 5.056 4.340 0.001 0.000 0.272 141 L C 0.114 177.003 176.870 0.031 0.000 1.020 141 L CA -0.230 54.642 54.840 0.052 0.000 0.812 141 L CB 1.939 44.014 42.059 0.028 0.000 1.264 141 L HN 0.665 nan 8.230 nan 0.000 0.439 142 S N 0.231 115.943 115.700 0.021 0.000 2.538 142 S HA 0.633 5.104 4.470 0.001 0.000 0.288 142 S C 0.196 174.790 174.600 -0.011 0.000 1.108 142 S CA -0.411 57.792 58.200 0.006 0.000 0.971 142 S CB 1.865 65.074 63.200 0.014 0.000 1.041 142 S HN 0.485 nan 8.310 nan 0.000 0.483 143 V N 3.323 123.224 119.914 -0.023 0.000 3.514 143 V HA 0.358 4.478 4.120 0.001 0.000 0.301 143 V C 1.917 177.987 176.094 -0.039 0.000 1.346 143 V CA 1.185 63.463 62.300 -0.036 0.000 1.156 143 V CB -1.376 30.422 31.823 -0.041 0.000 1.029 143 V HN 0.911 nan 8.190 nan 0.000 0.428 144 K N 0.813 121.196 120.400 -0.028 0.000 1.985 144 K HA 0.172 4.493 4.320 0.001 0.000 0.210 144 K C 1.558 178.135 176.600 -0.038 0.000 1.047 144 K CA 1.115 57.386 56.287 -0.028 0.000 0.932 144 K CB -1.291 31.200 32.500 -0.016 0.000 0.716 144 K HN 1.301 nan 8.250 nan 0.000 0.439 145 G N 0.220 108.995 108.800 -0.041 0.000 2.760 145 G HA2 0.358 4.319 3.960 0.001 0.000 0.236 145 G HA3 0.358 4.319 3.960 0.001 0.000 0.236 145 G C 0.428 175.282 174.900 -0.076 0.000 1.243 145 G CA 0.324 45.392 45.100 -0.053 0.000 0.850 145 G HN 0.971 nan 8.290 nan 0.000 0.595 146 K N -0.905 119.447 120.400 -0.080 0.000 2.326 146 K HA 0.533 4.853 4.320 0.001 0.000 0.275 146 K C 0.987 177.495 176.600 -0.152 0.000 1.018 146 K CA 1.227 57.455 56.287 -0.099 0.000 0.962 146 K CB -0.870 31.581 32.500 -0.081 0.000 0.953 146 K HN 2.256 nan 8.250 nan 0.000 0.475 147 D N -0.044 120.252 120.400 -0.174 0.000 2.870 147 D HA -0.110 4.530 4.640 0.001 0.000 0.228 147 D C 0.125 176.244 176.300 -0.301 0.000 1.147 147 D CA 1.360 55.204 54.000 -0.261 0.000 0.757 147 D CB -2.202 38.402 40.800 -0.326 0.000 1.091 147 D HN 0.637 nan 8.370 nan 0.000 0.429 148 L N -1.637 119.461 121.223 -0.209 0.000 2.298 148 L HA 0.838 5.179 4.340 0.001 0.000 0.268 148 L C 1.644 178.434 176.870 -0.133 0.000 1.010 148 L CA -0.142 54.590 54.840 -0.180 0.000 0.812 148 L CB 1.679 43.662 42.059 -0.127 0.000 1.331 148 L HN 1.242 nan 8.230 nan 0.000 0.450 149 G N -0.822 107.917 108.800 -0.101 0.000 2.526 149 G HA2 0.018 3.979 3.960 0.001 0.000 0.250 149 G HA3 0.018 3.979 3.960 0.001 0.000 0.250 149 G C -0.322 174.548 174.900 -0.049 0.000 1.289 149 G CA -0.389 44.672 45.100 -0.066 0.000 0.947 149 G HN 0.872 nan 8.290 nan 0.000 0.517 150 R N -1.126 119.359 120.500 -0.025 0.000 2.537 150 R HA 0.499 4.839 4.340 0.001 0.000 0.281 150 R C 0.707 177.017 176.300 0.017 0.000 0.988 150 R CA 0.722 56.828 56.100 0.009 0.000 1.077 150 R CB -0.109 30.197 30.300 0.010 0.000 0.932 150 R HN 1.846 nan 8.270 nan 0.000 0.409 151 V N 3.685 123.645 119.914 0.077 0.000 2.372 151 V HA 0.064 4.184 4.120 0.001 0.000 0.261 151 V C 1.395 177.576 176.094 0.145 0.000 1.055 151 V CA 0.453 62.825 62.300 0.120 0.000 0.930 151 V CB 0.294 32.250 31.823 0.222 0.000 1.031 151 V HN 1.121 nan 8.190 nan 0.000 0.479 152 S N 5.095 120.865 115.700 0.116 0.000 2.309 152 S HA -0.041 4.429 4.470 0.001 0.000 0.206 152 S C 0.954 175.644 174.600 0.151 0.000 1.028 152 S CA 0.427 58.693 58.200 0.109 0.000 0.972 152 S CB -0.378 62.867 63.200 0.074 0.000 0.961 152 S HN 0.831 nan 8.310 nan 0.000 0.449 153 N N 2.577 121.390 118.700 0.187 0.000 2.322 153 N HA 0.440 5.180 4.740 0.001 0.000 0.270 153 N C 0.711 176.353 175.510 0.220 0.000 1.286 153 N CA 0.441 53.601 53.050 0.183 0.000 0.948 153 N CB -0.510 38.084 38.487 0.177 0.000 1.164 153 N HN 0.889 nan 8.380 nan 0.000 0.551 154 G N -2.499 106.311 108.800 0.016 0.000 2.710 154 G HA2 0.295 4.256 3.960 0.001 0.000 0.668 154 G HA3 0.295 4.256 3.960 0.001 0.000 0.668 154 G C -0.530 174.231 174.900 -0.231 0.000 1.320 154 G CA -0.058 44.860 45.100 -0.303 0.000 0.860 154 G HN 1.088 nan 8.290 nan 0.000 0.538 155 I N -1.335 119.017 120.570 -0.362 0.000 3.100 155 I HA 0.918 5.088 4.170 0.001 0.000 0.312 155 I C 0.580 176.573 176.117 -0.207 0.000 1.063 155 I CA -0.981 60.201 61.300 -0.198 0.000 1.031 155 I CB 1.902 39.797 38.000 -0.174 0.000 1.243 155 I HN 1.512 nan 8.210 nan 0.000 0.483 156 V N 3.261 123.096 119.914 -0.131 0.000 2.488 156 V HA 0.479 4.600 4.120 0.001 0.000 0.293 156 V C -0.422 175.616 176.094 -0.094 0.000 1.027 156 V CA -0.246 61.939 62.300 -0.192 0.000 0.862 156 V CB 1.010 32.495 31.823 -0.563 0.000 1.008 156 V HN 0.687 nan 8.190 nan 0.000 0.428 157 I N 3.936 124.458 120.570 -0.079 0.000 2.353 157 I HA 0.409 4.580 4.170 0.001 0.000 0.293 157 I C -0.127 175.972 176.117 -0.030 0.000 0.992 157 I CA -0.245 61.029 61.300 -0.044 0.000 1.268 157 I CB 1.283 39.253 38.000 -0.051 0.000 1.387 157 I HN 0.487 nan 8.210 nan 0.000 0.478 158 D N 7.637 128.034 120.400 -0.003 0.000 2.193 158 D HA 0.577 5.218 4.640 0.001 0.000 0.244 158 D C -0.422 175.879 176.300 0.002 0.000 1.064 158 D CA -0.051 53.955 54.000 0.009 0.000 0.845 158 D CB 2.115 42.939 40.800 0.041 0.000 1.148 158 D HN 0.425 nan 8.370 nan 0.000 0.464 159 I N -2.305 118.263 120.570 -0.004 0.000 3.264 159 I HA 0.468 4.639 4.170 0.001 0.000 0.315 159 I C -0.507 175.606 176.117 -0.007 0.000 1.154 159 I CA -1.312 59.982 61.300 -0.009 0.000 0.962 159 I CB 1.827 39.815 38.000 -0.020 0.000 1.265 159 I HN 0.027 nan 8.210 nan 0.000 0.463 160 M N 2.536 122.128 119.600 -0.014 0.000 2.246 160 M HA 0.209 4.689 4.480 0.001 0.000 0.350 160 M C -1.787 174.498 176.300 -0.025 0.000 1.406 160 M CA -1.036 54.249 55.300 -0.025 0.000 1.089 160 M CB 0.334 32.908 32.600 -0.044 0.000 1.782 160 M HN 0.415 nan 8.290 nan 0.000 0.457 161 P HA -0.154 nan 4.420 nan 0.000 0.216 161 P C 1.518 178.824 177.300 0.010 0.000 1.153 161 P CA 1.013 64.132 63.100 0.032 0.000 0.858 161 P CB 0.027 31.810 31.700 0.138 0.000 0.789 162 V N -0.496 119.389 119.914 -0.048 0.000 2.428 162 V HA -0.272 3.848 4.120 0.001 0.000 0.255 162 V C 2.044 178.101 176.094 -0.062 0.000 1.080 162 V CA 1.967 64.215 62.300 -0.086 0.000 1.083 162 V CB -0.892 30.838 31.823 -0.156 0.000 0.665 162 V HN 0.091 nan 8.190 nan 0.000 0.461 163 K N -0.877 119.496 120.400 -0.045 0.000 2.426 163 K HA 0.138 4.459 4.320 0.001 0.000 0.193 163 K C 1.562 178.146 176.600 -0.027 0.000 1.028 163 K CA 0.224 56.490 56.287 -0.034 0.000 1.047 163 K CB 0.007 32.490 32.500 -0.029 0.000 0.821 163 K HN 0.333 nan 8.250 nan 0.000 0.513 164 V N 1.518 121.418 119.914 -0.023 0.000 2.343 164 V HA -0.173 3.948 4.120 0.001 0.000 0.247 164 V C -1.111 174.968 176.094 -0.024 0.000 1.051 164 V CA 1.774 64.057 62.300 -0.028 0.000 1.036 164 V CB -0.956 30.851 31.823 -0.026 0.000 0.654 164 V HN 0.205 nan 8.190 nan 0.000 0.451 165 P HA -0.121 nan 4.420 nan 0.000 0.220 165 P C 1.622 178.914 177.300 -0.013 0.000 1.148 165 P CA 1.063 64.155 63.100 -0.013 0.000 0.803 165 P CB -0.007 31.688 31.700 -0.009 0.000 0.782 166 R N -0.179 120.312 120.500 -0.016 0.000 2.090 166 R HA -0.035 4.306 4.340 0.001 0.000 0.228 166 R C 1.881 178.176 176.300 -0.009 0.000 1.110 166 R CA 1.171 57.263 56.100 -0.014 0.000 0.973 166 R CB -1.339 28.951 30.300 -0.017 0.000 0.869 166 R HN -0.011 nan 8.270 nan 0.000 0.440 167 V N 0.293 120.201 119.914 -0.011 0.000 2.453 167 V HA -0.163 3.957 4.120 0.001 0.000 0.247 167 V C 2.190 178.299 176.094 0.026 0.000 1.048 167 V CA 1.630 63.927 62.300 -0.005 0.000 1.049 167 V CB -0.374 31.438 31.823 -0.019 0.000 0.672 167 V HN 0.253 nan 8.190 nan 0.000 0.457 168 I N 0.232 120.814 120.570 0.020 0.000 2.113 168 I HA 0.067 4.237 4.170 0.001 0.000 0.238 168 I C 1.315 177.463 176.117 0.052 0.000 1.070 168 I CA 1.468 62.794 61.300 0.043 0.000 1.332 168 I CB -0.637 37.354 38.000 -0.015 0.000 1.044 168 I HN 0.527 nan 8.210 nan 0.000 0.402 169 G N 0.420 109.232 108.800 0.020 0.000 2.862 169 G HA2 -0.120 3.841 3.960 0.001 0.000 0.686 169 G HA3 -0.120 3.841 3.960 0.001 0.000 0.686 169 G C -0.099 174.807 174.900 0.010 0.000 1.134 169 G CA -0.376 44.733 45.100 0.015 0.000 0.791 169 G HN 0.547 nan 8.290 nan 0.000 0.592 170 K N -0.060 120.341 120.400 0.001 0.000 2.405 170 K HA 0.571 4.892 4.320 0.001 0.000 0.273 170 K C 1.506 178.106 176.600 -0.000 0.000 1.116 170 K CA 1.748 58.033 56.287 -0.003 0.000 1.155 170 K CB -1.315 31.181 32.500 -0.007 0.000 0.858 170 K HN 2.722 nan 8.250 nan 0.000 0.477 171 N N -0.055 118.642 118.700 -0.006 0.000 2.771 171 N HA 0.208 4.949 4.740 0.001 0.000 0.249 171 N C 1.228 176.737 175.510 -0.002 0.000 1.069 171 N CA 1.802 54.847 53.050 -0.008 0.000 0.688 171 N CB -2.655 35.830 38.487 -0.003 0.000 0.928 171 N HN 2.485 nan 8.380 nan 0.000 0.551 172 K N -2.055 118.339 120.400 -0.009 0.000 3.078 172 K HA -0.170 4.150 4.320 0.001 0.000 0.261 172 K C 2.113 178.775 176.600 0.103 0.000 0.947 172 K CA 2.828 59.121 56.287 0.010 0.000 0.702 172 K CB -2.785 29.645 32.500 -0.116 0.000 1.318 172 K HN 2.637 nan 8.250 nan 0.000 0.473 173 S N -1.751 113.992 115.700 0.072 0.000 2.421 173 S HA 0.105 4.575 4.470 0.001 0.000 0.224 173 S C 2.002 176.641 174.600 0.065 0.000 1.035 173 S CA 0.691 58.931 58.200 0.066 0.000 0.953 173 S CB 0.091 63.310 63.200 0.032 0.000 0.810 173 S HN 0.508 nan 8.310 nan 0.000 0.497 174 M N 1.120 120.755 119.600 0.058 0.000 2.132 174 M HA 0.046 4.526 4.480 0.001 0.000 0.263 174 M C 2.019 178.352 176.300 0.054 0.000 1.065 174 M CA 1.407 56.729 55.300 0.037 0.000 1.122 174 M CB -1.134 31.478 32.600 0.021 0.000 1.365 174 M HN 0.562 nan 8.290 nan 0.000 0.411 175 Y N 1.690 121.976 120.300 -0.023 0.000 2.102 175 Y HA -0.341 4.209 4.550 0.001 0.000 0.280 175 Y C 2.314 178.210 175.900 -0.006 0.000 1.178 175 Y CA 3.435 61.524 58.100 -0.018 0.000 1.146 175 Y CB -0.594 37.855 38.460 -0.018 0.000 0.968 175 Y HN 0.406 nan 8.280 nan 0.000 0.504 176 E N -0.555 119.755 120.200 0.184 0.000 2.031 176 E HA -0.255 4.095 4.350 0.001 0.000 0.193 176 E C 2.147 178.723 176.600 -0.040 0.000 0.994 176 E CA 1.939 58.391 56.400 0.085 0.000 0.800 176 E CB -1.691 28.081 29.700 0.119 0.000 0.752 176 E HN 0.525 nan 8.360 nan 0.000 0.447 177 T N -1.160 113.378 114.554 -0.027 0.000 3.072 177 T HA 0.149 4.499 4.350 0.001 0.000 0.266 177 T C 2.099 176.753 174.700 -0.076 0.000 1.127 177 T CA 2.045 64.120 62.100 -0.042 0.000 1.107 177 T CB -0.756 68.097 68.868 -0.024 0.000 0.910 177 T HN 0.617 nan 8.240 nan 0.000 0.513 178 L N 0.459 121.609 121.223 -0.121 0.000 2.034 178 L HA 0.204 4.544 4.340 0.001 0.000 0.203 178 L C 2.892 179.652 176.870 -0.184 0.000 1.074 178 L CA 2.357 57.105 54.840 -0.152 0.000 0.748 178 L CB -1.891 40.059 42.059 -0.181 0.000 0.905 178 L HN 0.530 nan 8.230 nan 0.000 0.439 179 T N -1.266 113.116 114.554 -0.287 0.000 3.072 179 T HA -0.066 4.285 4.350 0.001 0.000 0.266 179 T C 2.118 176.741 174.700 -0.128 0.000 1.127 179 T CA 1.248 63.192 62.100 -0.259 0.000 1.107 179 T CB -0.276 68.333 68.868 -0.432 0.000 0.910 179 T HN 0.594 nan 8.240 nan 0.000 0.513 180 S N 0.867 116.509 115.700 -0.098 0.000 2.414 180 S HA 0.060 4.530 4.470 0.001 0.000 0.227 180 S C 2.591 177.161 174.600 -0.049 0.000 1.022 180 S CA 1.124 59.293 58.200 -0.052 0.000 0.958 180 S CB -0.221 62.958 63.200 -0.034 0.000 0.797 180 S HN 0.770 nan 8.310 nan 0.000 0.493 181 K N 1.474 121.837 120.400 -0.062 0.000 2.078 181 K HA 0.476 4.796 4.320 0.001 0.000 0.203 181 K C 1.434 177.998 176.600 -0.060 0.000 1.043 181 K CA 1.188 57.443 56.287 -0.054 0.000 0.960 181 K CB -1.335 31.132 32.500 -0.054 0.000 0.761 181 K HN 0.530 nan 8.250 nan 0.000 0.448 187 F N 6.558 126.763 119.950 0.426 0.000 2.420 187 F HA 0.836 5.363 4.527 0.001 0.000 0.342 187 F C -0.115 175.801 175.800 0.194 0.000 1.113 187 F CA -1.010 57.171 58.000 0.301 0.000 1.059 187 F CB 1.817 40.930 39.000 0.189 0.000 1.128 187 F HN 0.445 nan 8.300 nan 0.000 0.475 188 V N 7.109 126.585 119.914 -0.729 0.000 2.333 188 V HA 0.621 4.742 4.120 0.001 0.000 0.274 188 V C 0.379 175.902 176.094 -0.951 0.000 1.028 188 V CA -0.547 61.402 62.300 -0.585 0.000 0.851 188 V CB 0.331 32.002 31.823 -0.254 0.000 1.000 188 V HN 0.995 nan 8.190 nan 0.000 0.456 189 A N 4.077 126.549 122.820 -0.581 0.000 2.279 189 A HA 0.441 4.761 4.320 0.001 0.000 0.303 189 A C 1.037 178.497 177.584 -0.207 0.000 1.108 189 A CA -0.627 51.225 52.037 -0.308 0.000 0.830 189 A CB 0.273 19.270 19.000 -0.006 0.000 1.106 189 A HN 0.744 nan 8.150 nan 0.000 0.493 190 N N 0.559 119.170 118.700 -0.149 0.000 2.626 190 N HA -0.098 4.643 4.740 0.001 0.000 0.193 190 N C 0.636 175.996 175.510 -0.251 0.000 1.213 190 N CA 0.783 53.772 53.050 -0.103 0.000 0.914 190 N CB -0.140 38.359 38.487 0.021 0.000 0.994 190 N HN 0.762 nan 8.380 nan 0.000 0.447 191 N N -0.269 118.223 118.700 -0.347 0.000 2.205 191 N HA 0.046 4.787 4.740 0.001 0.000 0.201 191 N C 0.480 175.884 175.510 -0.176 0.000 1.128 191 N CA 0.078 52.831 53.050 -0.496 0.000 0.867 191 N CB 0.509 38.772 38.487 -0.374 0.000 0.996 191 N HN 0.096 nan 8.380 nan 0.000 0.503 192 G N 1.630 110.370 108.800 -0.099 0.000 2.221 192 G HA2 -0.272 3.689 3.960 0.001 0.000 0.265 192 G HA3 -0.272 3.689 3.960 0.001 0.000 0.265 192 G C -0.360 174.513 174.900 -0.044 0.000 1.041 192 G CA 0.103 45.174 45.100 -0.047 0.000 0.807 192 G HN 0.288 nan 8.290 nan 0.000 0.502 193 R N -0.721 119.739 120.500 -0.066 0.000 2.686 193 R HA 0.677 5.017 4.340 0.001 0.000 0.283 193 R C -0.281 175.992 176.300 -0.045 0.000 0.978 193 R CA -0.833 55.236 56.100 -0.050 0.000 0.897 193 R CB 2.005 32.275 30.300 -0.050 0.000 1.192 193 R HN 0.635 nan 8.270 nan 0.000 0.457 194 I N -1.427 119.126 120.570 -0.027 0.000 2.466 194 I HA 0.476 4.646 4.170 0.001 0.000 0.289 194 I C -0.796 175.374 176.117 0.088 0.000 1.026 194 I CA -0.787 60.532 61.300 0.030 0.000 1.078 194 I CB 1.582 39.576 38.000 -0.010 0.000 1.249 194 I HN 0.702 nan 8.210 nan 0.000 0.429 195 W N 7.217 128.531 121.300 0.022 0.000 2.251 195 W HA 0.751 5.411 4.660 0.000 0.000 0.329 195 W C -0.518 176.013 176.519 0.020 0.000 1.234 195 W CA 0.571 57.918 57.345 0.004 0.000 1.228 195 W CB 1.166 30.661 29.460 0.059 0.000 1.135 195 W HN 0.919 nan 8.180 nan 0.000 0.576 203 S N 0.832 116.507 115.700 -0.041 0.000 2.416 203 S HA 0.643 5.114 4.470 0.001 0.000 0.302 203 S C 0.648 175.224 174.600 -0.040 0.000 1.120 203 S CA 1.274 59.452 58.200 -0.037 0.000 1.067 203 S CB -1.159 62.025 63.200 -0.027 0.000 1.057 203 S HN 2.554 nan 8.310 nan 0.000 0.518 204 E N 0.266 120.438 120.200 -0.045 0.000 2.122 204 E HA 0.057 4.407 4.350 0.001 0.000 0.198 204 E C 0.074 176.648 176.600 -0.044 0.000 1.352 204 E CA 1.415 57.788 56.400 -0.045 0.000 0.705 204 E CB -2.612 27.067 29.700 -0.034 0.000 1.084 204 E HN 1.823 nan 8.360 nan 0.000 0.337 205 E N -0.073 120.096 120.200 -0.052 0.000 2.229 205 E HA 0.641 4.992 4.350 0.001 0.000 0.283 205 E C 0.345 176.911 176.600 -0.056 0.000 1.030 205 E CA -0.138 56.232 56.400 -0.051 0.000 0.836 205 E CB 1.253 30.921 29.700 -0.053 0.000 1.068 205 E HN 1.235 nan 8.360 nan 0.000 0.401 206 I N 4.310 124.851 120.570 -0.048 0.000 2.280 206 I HA 0.107 4.277 4.170 0.001 0.000 0.287 206 I C 1.321 177.408 176.117 -0.051 0.000 1.121 206 I CA -0.069 61.202 61.300 -0.047 0.000 1.798 206 I CB -0.215 37.763 38.000 -0.037 0.000 1.489 206 I HN 0.820 nan 8.210 nan 0.000 0.805 207 L N 4.656 125.840 121.223 -0.064 0.000 2.042 207 L HA -0.179 4.161 4.340 0.001 0.000 0.210 207 L C 2.151 178.986 176.870 -0.059 0.000 1.076 207 L CA 1.877 56.676 54.840 -0.068 0.000 0.749 207 L CB -0.231 41.776 42.059 -0.087 0.000 0.893 207 L HN 0.585 nan 8.230 nan 0.000 0.432 208 I N 0.061 120.597 120.570 -0.056 0.000 2.264 208 I HA -0.306 3.865 4.170 0.001 0.000 0.248 208 I C 2.734 178.829 176.117 -0.036 0.000 1.111 208 I CA 1.843 63.116 61.300 -0.046 0.000 1.382 208 I CB -0.413 37.562 38.000 -0.042 0.000 1.060 208 I HN 0.517 nan 8.210 nan 0.000 0.418 209 E N 0.906 121.086 120.200 -0.034 0.000 2.171 209 E HA -0.248 4.103 4.350 0.001 0.000 0.197 209 E C 2.069 178.651 176.600 -0.029 0.000 0.997 209 E CA 1.627 58.010 56.400 -0.028 0.000 0.810 209 E CB -0.987 28.697 29.700 -0.027 0.000 0.738 209 E HN 0.792 nan 8.360 nan 0.000 0.467 210 A N 0.233 123.032 122.820 -0.035 0.000 1.843 210 A HA 0.197 4.518 4.320 0.001 0.000 0.213 210 A C 2.458 180.021 177.584 -0.035 0.000 1.202 210 A CA 1.247 53.263 52.037 -0.036 0.000 0.607 210 A CB -0.368 18.606 19.000 -0.042 0.000 0.847 210 A HN 0.554 nan 8.150 nan 0.000 0.445 211 I N -0.248 120.299 120.570 -0.039 0.000 2.567 211 I HA -0.265 3.906 4.170 0.001 0.000 0.257 211 I C 2.904 179.004 176.117 -0.027 0.000 1.184 211 I CA 1.440 62.718 61.300 -0.036 0.000 1.451 211 I CB -0.109 37.865 38.000 -0.042 0.000 1.089 211 I HN 0.402 nan 8.210 nan 0.000 0.441 212 R N 0.963 121.448 120.500 -0.024 0.000 2.090 212 R HA -0.082 4.258 4.340 0.001 0.000 0.228 212 R C 2.356 178.648 176.300 -0.013 0.000 1.110 212 R CA 1.581 57.671 56.100 -0.016 0.000 0.973 212 R CB -1.652 28.640 30.300 -0.014 0.000 0.869 212 R HN 0.516 nan 8.270 nan 0.000 0.440 213 K N 1.359 121.749 120.400 -0.018 0.000 2.209 213 K HA 0.107 4.428 4.320 0.001 0.000 0.204 213 K C 2.083 178.670 176.600 -0.021 0.000 1.048 213 K CA 1.551 57.827 56.287 -0.018 0.000 0.940 213 K CB -0.912 31.574 32.500 -0.024 0.000 0.729 213 K HN 0.843 nan 8.250 nan 0.000 0.451 214 I N -2.046 118.511 120.570 -0.023 0.000 2.480 214 I HA -0.032 4.138 4.170 0.001 0.000 0.251 214 I C 2.129 178.239 176.117 -0.012 0.000 1.124 214 I CA 1.265 62.550 61.300 -0.024 0.000 1.444 214 I CB 0.061 38.045 38.000 -0.027 0.000 1.098 214 I HN 0.363 nan 8.210 nan 0.000 0.428 215 E N 1.605 121.800 120.200 -0.008 0.000 2.049 215 E HA -0.221 4.129 4.350 0.001 0.000 0.198 215 E C 0.709 177.322 176.600 0.022 0.000 1.007 215 E CA 1.635 58.035 56.400 0.001 0.000 0.809 215 E CB -0.064 29.633 29.700 -0.004 0.000 0.749 215 E HN 0.588 nan 8.360 nan 0.000 0.450 216 N N -0.372 118.341 118.700 0.022 0.000 2.327 216 N HA 0.042 4.782 4.740 0.001 0.000 0.231 216 N C 0.015 175.561 175.510 0.061 0.000 1.130 216 N CA 0.730 53.809 53.050 0.048 0.000 0.845 216 N CB 1.239 39.743 38.487 0.029 0.000 1.073 216 N HN 0.261 nan 8.380 nan 0.000 0.496 217 E N -0.767 119.450 120.200 0.028 0.000 2.798 217 E HA 0.037 4.387 4.350 0.001 0.000 0.170 217 E C 1.098 177.614 176.600 -0.140 0.000 0.912 217 E CA 0.405 56.750 56.400 -0.092 0.000 1.349 217 E CB -0.926 28.708 29.700 -0.110 0.000 1.023 217 E HN 0.209 nan 8.360 nan 0.000 0.475 218 S N 0.774 116.483 115.700 0.015 0.000 2.419 218 S HA -0.259 4.212 4.470 0.001 0.000 0.235 218 S C 1.922 176.530 174.600 0.012 0.000 1.019 218 S CA 1.623 59.830 58.200 0.012 0.000 0.982 218 S CB -0.951 62.273 63.200 0.040 0.000 0.789 218 S HN 0.891 nan 8.310 nan 0.000 0.490 219 H N 0.962 120.017 119.070 -0.024 0.000 2.556 219 H HA 0.395 4.952 4.556 0.001 0.000 0.268 219 H C 0.448 175.766 175.328 -0.017 0.000 0.996 219 H CA 0.015 56.050 56.048 -0.021 0.000 1.157 219 H CB -0.721 29.029 29.762 -0.019 0.000 1.355 219 H HN 0.495 nan 8.280 nan 0.000 0.597 220 I N 1.465 121.874 120.570 -0.269 0.000 2.740 220 I HA 0.209 4.379 4.170 0.001 0.000 0.303 220 I C -0.024 176.025 176.117 -0.112 0.000 1.044 220 I CA -1.397 59.779 61.300 -0.207 0.000 1.064 220 I CB 2.227 40.052 38.000 -0.291 0.000 1.249 220 I HN 0.058 nan 8.210 nan 0.000 0.433 221 K N 0.000 120.356 120.400 -0.073 0.000 2.780 221 K HA 0.000 4.320 4.320 0.001 0.000 0.191 221 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 221 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543