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 3o41_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IFcRASYNGI SYMHWFQQKP GQPPKLLIYA DATA SEQUENCE ASNPESGIPA RFTGSGSGTD FTLNIHPVEE EDAATYYcQQ IIEDPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 0.473 121.069 120.570 0.044 0.000 2.533 2 I HA 0.293 4.464 4.170 0.001 0.000 0.284 2 I C -0.229 175.920 176.117 0.052 0.000 1.109 2 I CA -0.557 60.773 61.300 0.050 0.000 1.412 2 I CB 0.756 38.789 38.000 0.055 0.000 1.396 2 I HN 0.138 nan 8.210 nan 0.000 0.543 3 V N 7.852 127.800 119.914 0.056 0.000 2.398 3 V HA 0.348 4.469 4.120 0.001 0.000 0.286 3 V C 0.131 176.268 176.094 0.071 0.000 1.026 3 V CA -0.608 61.730 62.300 0.063 0.000 0.868 3 V CB 1.597 33.457 31.823 0.060 0.000 0.982 3 V HN 0.447 nan 8.190 nan 0.000 0.443 4 L N 4.537 125.807 121.223 0.078 0.000 2.265 4 L HA 0.483 4.824 4.340 0.001 0.000 0.289 4 L C 0.112 177.049 176.870 0.112 0.000 1.033 4 L CA -0.180 54.711 54.840 0.085 0.000 0.814 4 L CB 1.491 43.584 42.059 0.057 0.000 1.203 4 L HN 0.561 nan 8.230 nan 0.000 0.423 5 T N 3.061 117.687 114.554 0.120 0.000 2.753 5 T HA 0.296 4.647 4.350 0.001 0.000 0.297 5 T C -0.081 174.720 174.700 0.169 0.000 0.981 5 T CA -0.431 61.747 62.100 0.130 0.000 0.956 5 T CB 1.032 69.965 68.868 0.108 0.000 0.936 5 T HN 0.483 nan 8.240 nan 0.000 0.463 6 Q N 2.080 121.991 119.800 0.185 0.000 2.230 6 Q HA 0.633 4.973 4.340 0.001 0.000 0.253 6 Q C -0.286 175.846 176.000 0.220 0.000 0.919 6 Q CA -0.674 55.270 55.803 0.236 0.000 0.908 6 Q CB 1.393 30.278 28.738 0.244 0.000 1.245 6 Q HN 0.803 nan 8.270 nan 0.000 0.437 7 S N 1.329 117.197 115.700 0.280 0.000 2.546 7 S HA 0.717 5.188 4.470 0.001 0.000 0.274 7 S C -2.868 171.924 174.600 0.320 0.000 1.121 7 S CA -1.574 56.780 58.200 0.257 0.000 0.887 7 S CB 1.940 65.272 63.200 0.220 0.000 1.094 7 S HN 0.272 nan 8.310 nan 0.000 0.474 8 P HA 0.478 nan 4.420 nan 0.000 0.278 8 P C 0.717 178.095 177.300 0.129 0.000 1.266 8 P CA -0.595 62.600 63.100 0.159 0.000 0.807 8 P CB 0.475 32.252 31.700 0.129 0.000 1.094 9 A N 0.148 123.029 122.820 0.103 0.000 1.933 9 A HA 0.006 4.327 4.320 0.001 0.000 0.218 9 A C 0.815 178.445 177.584 0.076 0.000 1.175 9 A CA 1.618 53.707 52.037 0.087 0.000 0.628 9 A CB -0.737 18.305 19.000 0.071 0.000 0.814 9 A HN 0.537 nan 8.150 nan 0.000 0.444 10 S N -2.060 113.684 115.700 0.074 0.000 2.569 10 S HA 0.672 5.143 4.470 0.001 0.000 0.280 10 S C -1.398 173.246 174.600 0.072 0.000 1.111 10 S CA -0.444 57.798 58.200 0.071 0.000 0.887 10 S CB 1.867 65.101 63.200 0.057 0.000 1.095 10 S HN 0.587 nan 8.310 nan 0.000 0.476 11 L N 1.904 123.172 121.223 0.075 0.000 2.543 11 L HA 0.805 5.146 4.340 0.001 0.000 0.265 11 L C -1.303 175.611 176.870 0.074 0.000 0.945 11 L CA -0.235 54.644 54.840 0.064 0.000 0.869 11 L CB 1.396 43.480 42.059 0.041 0.000 1.294 11 L HN 0.807 nan 8.230 nan 0.000 0.405 12 A N 4.748 127.612 122.820 0.074 0.000 2.271 12 A HA 0.844 5.165 4.320 0.001 0.000 0.317 12 A C -1.278 176.345 177.584 0.065 0.000 1.245 12 A CA -0.471 51.622 52.037 0.093 0.000 0.857 12 A CB 1.189 20.260 19.000 0.119 0.000 1.175 12 A HN 0.567 nan 8.150 nan 0.000 0.512 13 V N 2.092 122.037 119.914 0.052 0.000 2.709 13 V HA 0.407 4.528 4.120 0.001 0.000 0.308 13 V C 0.454 176.556 176.094 0.013 0.000 1.062 13 V CA -0.605 61.708 62.300 0.022 0.000 0.901 13 V CB 2.142 33.960 31.823 -0.008 0.000 1.003 13 V HN 0.936 nan 8.190 nan 0.000 0.425 14 S N 3.560 119.263 115.700 0.006 0.000 2.593 14 S HA 0.481 4.952 4.470 0.001 0.000 0.269 14 S C 0.040 174.620 174.600 -0.033 0.000 1.334 14 S CA -0.468 57.725 58.200 -0.012 0.000 1.015 14 S CB 0.493 63.690 63.200 -0.006 0.000 0.912 14 S HN 0.508 nan 8.310 nan 0.000 0.541 15 L N 1.884 123.078 121.223 -0.049 0.000 2.525 15 L HA 0.187 4.527 4.340 0.001 0.000 0.278 15 L C 1.590 178.420 176.870 -0.068 0.000 1.218 15 L CA 0.685 55.487 54.840 -0.064 0.000 0.878 15 L CB -0.318 41.701 42.059 -0.068 0.000 1.127 15 L HN 1.067 nan 8.230 nan 0.000 0.492 16 G N 1.338 110.078 108.800 -0.100 0.000 2.184 16 G HA2 -0.212 3.749 3.960 0.001 0.000 0.264 16 G HA3 -0.212 3.749 3.960 0.001 0.000 0.264 16 G C 0.334 175.171 174.900 -0.105 0.000 0.975 16 G CA -0.120 44.902 45.100 -0.130 0.000 0.642 16 G HN 0.535 nan 8.290 nan 0.000 0.536 17 Q N -0.655 119.117 119.800 -0.047 0.000 2.293 17 Q HA 0.600 4.940 4.340 0.001 0.000 0.216 17 Q C 0.509 176.572 176.000 0.105 0.000 1.003 17 Q CA -0.792 55.038 55.803 0.045 0.000 0.995 17 Q CB 0.756 29.505 28.738 0.019 0.000 1.172 17 Q HN 0.486 nan 8.270 nan 0.000 0.518 18 R N -0.249 120.325 120.500 0.123 0.000 2.346 18 R HA 0.643 4.984 4.340 0.001 0.000 0.311 18 R C -1.302 174.966 176.300 -0.053 0.000 0.983 18 R CA -0.208 55.928 56.100 0.059 0.000 0.880 18 R CB 0.892 31.157 30.300 -0.059 0.000 1.100 18 R HN 0.609 nan 8.270 nan 0.000 0.453 19 A N 3.124 125.873 122.820 -0.118 0.000 2.303 19 A HA 0.489 4.810 4.320 0.001 0.000 0.320 19 A C -0.971 176.460 177.584 -0.255 0.000 1.192 19 A CA -0.558 51.376 52.037 -0.171 0.000 0.821 19 A CB 1.642 20.522 19.000 -0.200 0.000 1.188 19 A HN 0.714 nan 8.150 nan 0.000 0.492 20 T N 3.347 117.735 114.554 -0.277 0.000 2.815 20 T HA 0.573 4.924 4.350 0.001 0.000 0.289 20 T C -0.466 173.836 174.700 -0.663 0.000 1.000 20 T CA 0.037 61.868 62.100 -0.448 0.000 0.958 20 T CB 0.396 69.043 68.868 -0.369 0.000 0.944 20 T HN 0.480 nan 8.240 nan 0.000 0.442 21 I N 3.254 123.376 120.570 -0.747 0.000 2.569 21 I HA 0.591 4.762 4.170 0.001 0.000 0.296 21 I C -1.075 174.707 176.117 -0.559 0.000 1.028 21 I CA -1.045 59.915 61.300 -0.568 0.000 1.082 21 I CB 1.827 39.626 38.000 -0.335 0.000 1.264 21 I HN 0.500 nan 8.210 nan 0.000 0.429 22 F N 4.126 124.191 119.950 0.192 0.000 2.522 22 F HA 0.580 5.108 4.527 0.001 0.000 0.324 22 F C -0.101 175.935 175.800 0.393 0.000 1.077 22 F CA -0.870 57.295 58.000 0.276 0.000 0.944 22 F CB 1.705 40.801 39.000 0.160 0.000 1.175 22 F HN 0.307 nan 8.300 nan 0.000 0.468 23 c N 3.456 122.419 118.600 0.605 0.000 2.432 23 c HA 0.719 5.290 4.570 0.001 0.000 0.334 23 c C -0.745 173.556 174.090 0.352 0.000 1.155 23 c CA -0.691 55.873 56.329 0.392 0.000 1.335 23 c CB 0.441 43.049 42.510 0.164 0.000 1.964 23 c HN 0.947 nan 8.230 nan 0.000 0.444 24 R N 4.403 125.054 120.500 0.251 0.000 2.343 24 R HA 0.755 5.096 4.340 0.001 0.000 0.320 24 R C -0.214 176.187 176.300 0.169 0.000 0.956 24 R CA 0.060 56.283 56.100 0.204 0.000 0.836 24 R CB 1.265 31.646 30.300 0.136 0.000 1.151 24 R HN 0.909 nan 8.270 nan 0.000 0.450 25 A N 2.464 125.400 122.820 0.192 0.000 2.293 25 A HA 0.291 4.612 4.320 0.001 0.000 0.302 25 A C 0.764 178.414 177.584 0.110 0.000 1.119 25 A CA -0.234 51.888 52.037 0.142 0.000 0.823 25 A CB 0.950 20.047 19.000 0.162 0.000 1.097 25 A HN 0.989 nan 8.150 nan 0.000 0.491 26 S N 0.008 115.759 115.700 0.085 0.000 2.555 26 S HA 0.064 4.535 4.470 0.001 0.000 0.230 26 S C -0.087 174.552 174.600 0.066 0.000 0.978 26 S CA 1.015 59.256 58.200 0.068 0.000 0.934 26 S CB -0.418 62.816 63.200 0.057 0.000 0.766 26 S HN 1.115 nan 8.310 nan 0.000 0.533 27 Y N 1.102 121.550 120.300 0.246 0.000 2.376 27 Y HA 0.381 4.932 4.550 0.001 0.000 0.321 27 Y C -0.325 175.677 175.900 0.169 0.000 1.189 27 Y CA -1.014 57.201 58.100 0.191 0.000 1.069 27 Y CB 0.522 39.084 38.460 0.170 0.000 1.292 27 Y HN 0.099 nan 8.280 nan 0.000 0.430 28 N N 4.010 122.298 118.700 -0.687 0.000 2.725 28 N HA -0.158 4.582 4.740 0.001 0.000 0.251 28 N C 0.732 176.108 175.510 -0.223 0.000 1.031 28 N CA 2.485 55.181 53.050 -0.590 0.000 0.720 28 N CB -1.141 36.816 38.487 -0.884 0.000 0.930 28 N HN 1.906 nan 8.380 nan 0.000 0.543 29 G N -1.579 107.145 108.800 -0.126 0.000 2.179 29 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 29 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 29 G C 0.146 175.007 174.900 -0.065 0.000 0.977 29 G CA 0.439 45.495 45.100 -0.072 0.000 0.641 29 G HN 0.570 nan 8.290 nan 0.000 0.533 30 I N 1.413 121.940 120.570 -0.070 0.000 2.433 30 I HA 0.459 4.630 4.170 0.001 0.000 0.292 30 I C -0.026 175.938 176.117 -0.254 0.000 1.001 30 I CA -0.734 60.444 61.300 -0.204 0.000 1.119 30 I CB 2.193 39.994 38.000 -0.331 0.000 1.289 30 I HN 0.010 nan 8.210 nan 0.000 0.438 31 S N 5.205 120.747 115.700 -0.263 0.000 2.422 31 S HA 0.314 4.785 4.470 0.001 0.000 0.298 31 S C -0.363 173.969 174.600 -0.447 0.000 1.118 31 S CA -0.375 57.735 58.200 -0.150 0.000 1.083 31 S CB 0.095 63.364 63.200 0.116 0.000 0.971 31 S HN 0.334 nan 8.310 nan 0.000 0.478 32 Y N 2.834 123.050 120.300 -0.141 0.000 2.930 32 Y HA 0.322 4.873 4.550 0.001 0.000 0.386 32 Y C 0.180 175.824 175.900 -0.426 0.000 1.185 32 Y CA -0.495 57.469 58.100 -0.226 0.000 1.922 32 Y CB -0.411 37.992 38.460 -0.096 0.000 2.006 32 Y HN 0.542 nan 8.280 nan 0.000 0.431 33 M N 0.744 119.935 119.600 -0.682 0.000 2.465 33 M HA 0.521 5.002 4.480 0.001 0.000 0.316 33 M C -1.728 173.990 176.300 -0.970 0.000 1.121 33 M CA -0.430 54.387 55.300 -0.806 0.000 0.934 33 M CB 1.400 33.255 32.600 -1.242 0.000 1.692 33 M HN 0.105 nan 8.290 nan 0.000 0.444 34 H N 2.058 120.893 119.070 -0.393 0.000 2.851 34 H HA 0.402 4.959 4.556 0.001 0.000 0.372 34 H C -1.900 173.193 175.328 -0.392 0.000 1.158 34 H CA -0.362 55.501 56.048 -0.308 0.000 1.159 34 H CB 1.278 30.907 29.762 -0.222 0.000 1.757 34 H HN 0.833 nan 8.280 nan 0.000 0.546 35 W N 1.808 123.027 121.300 -0.135 0.000 2.573 35 W HA 0.487 5.148 4.660 0.001 0.000 0.326 35 W C -0.811 175.556 176.519 -0.253 0.000 1.049 35 W CA -0.484 56.840 57.345 -0.034 0.000 1.220 35 W CB 1.111 30.584 29.460 0.022 0.000 1.373 35 W HN 0.316 nan 8.180 nan 0.000 0.507 36 F N 1.509 121.760 119.950 0.501 0.000 2.563 36 F HA 0.366 4.894 4.527 0.001 0.000 0.316 36 F C 0.059 176.039 175.800 0.301 0.000 1.076 36 F CA -1.201 57.008 58.000 0.348 0.000 0.921 36 F CB 2.025 41.226 39.000 0.334 0.000 1.209 36 F HN 0.149 nan 8.300 nan 0.000 0.462 37 Q N 2.685 122.652 119.800 0.280 0.000 2.316 37 Q HA 0.371 4.712 4.340 0.001 0.000 0.264 37 Q C -1.449 174.541 176.000 -0.016 0.000 0.987 37 Q CA -0.723 55.038 55.803 -0.071 0.000 0.852 37 Q CB 1.950 30.606 28.738 -0.136 0.000 1.287 37 Q HN 0.771 nan 8.270 nan 0.000 0.448 38 Q N 3.731 123.469 119.800 -0.102 0.000 2.339 38 Q HA 0.346 4.687 4.340 0.001 0.000 0.268 38 Q C -1.416 174.547 176.000 -0.062 0.000 1.027 38 Q CA -0.494 55.306 55.803 -0.005 0.000 0.759 38 Q CB 1.345 30.159 28.738 0.126 0.000 1.244 38 Q HN 0.496 nan 8.270 nan 0.000 0.464 39 K N 3.773 124.150 120.400 -0.039 0.000 2.098 39 K HA 0.442 4.763 4.320 0.001 0.000 0.261 39 K C -2.464 174.134 176.600 -0.004 0.000 0.987 39 K CA -1.960 54.311 56.287 -0.027 0.000 0.916 39 K CB 0.794 33.283 32.500 -0.017 0.000 1.039 39 K HN 0.413 nan 8.250 nan 0.000 0.455 40 P HA -0.094 nan 4.420 nan 0.000 0.260 40 P C 0.392 177.696 177.300 0.007 0.000 1.172 40 P CA 1.020 64.129 63.100 0.014 0.000 0.760 40 P CB 0.271 31.983 31.700 0.020 0.000 0.773 41 G N 1.715 110.520 108.800 0.007 0.000 2.168 41 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 41 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 41 G C -0.064 174.833 174.900 -0.004 0.000 0.997 41 G CA -0.119 44.982 45.100 0.001 0.000 0.708 41 G HN 0.597 nan 8.290 nan 0.000 0.520 42 Q N -0.464 119.333 119.800 -0.005 0.000 2.433 42 Q HA 0.528 4.868 4.340 0.001 0.000 0.279 42 Q C -2.583 173.409 176.000 -0.013 0.000 1.105 42 Q CA -2.173 53.626 55.803 -0.006 0.000 0.815 42 Q CB 2.306 31.044 28.738 -0.001 0.000 1.403 42 Q HN 0.142 nan 8.270 nan 0.000 0.435 43 P HA 0.125 nan 4.420 nan 0.000 0.270 43 P C -2.519 174.776 177.300 -0.009 0.000 1.223 43 P CA -1.091 61.991 63.100 -0.030 0.000 0.785 43 P CB -0.392 31.297 31.700 -0.018 0.000 0.923 44 P HA 0.125 nan 4.420 nan 0.000 0.269 44 P C -0.505 176.895 177.300 0.167 0.000 1.209 44 P CA 0.173 63.303 63.100 0.051 0.000 0.776 44 P CB 0.385 32.013 31.700 -0.120 0.000 0.876 45 K N 3.038 123.589 120.400 0.252 0.000 2.323 45 K HA 0.356 4.677 4.320 0.001 0.000 0.259 45 K C -0.869 175.900 176.600 0.281 0.000 0.947 45 K CA -1.004 55.415 56.287 0.220 0.000 0.819 45 K CB 0.816 33.365 32.500 0.082 0.000 1.109 45 K HN 0.262 nan 8.250 nan 0.000 0.429 46 L N 5.918 127.267 121.223 0.211 0.000 2.534 46 L HA 0.067 4.408 4.340 0.001 0.000 0.271 46 L C 0.113 176.926 176.870 -0.095 0.000 1.178 46 L CA 0.609 55.380 54.840 -0.115 0.000 0.907 46 L CB 0.296 42.303 42.059 -0.086 0.000 1.164 46 L HN 0.881 nan 8.230 nan 0.000 0.482 47 L N 5.227 126.367 121.223 -0.138 0.000 2.347 47 L HA 0.274 4.615 4.340 0.001 0.000 0.196 47 L C 0.025 176.870 176.870 -0.041 0.000 1.072 47 L CA 0.095 54.864 54.840 -0.119 0.000 0.817 47 L CB 0.096 42.067 42.059 -0.147 0.000 1.029 47 L HN 0.456 nan 8.230 nan 0.000 0.478 48 I N 0.031 120.612 120.570 0.017 0.000 2.466 48 I HA 0.231 4.402 4.170 0.001 0.000 0.289 48 I C -0.924 175.250 176.117 0.096 0.000 1.026 48 I CA -0.659 60.667 61.300 0.044 0.000 1.078 48 I CB 1.450 39.531 38.000 0.133 0.000 1.249 48 I HN 0.046 nan 8.210 nan 0.000 0.429 49 Y N 2.966 123.299 120.300 0.055 0.000 2.420 49 Y HA 0.753 5.303 4.550 0.001 0.000 0.334 49 Y C 0.763 176.643 175.900 -0.034 0.000 1.094 49 Y CA -1.210 56.981 58.100 0.151 0.000 1.126 49 Y CB 1.396 39.946 38.460 0.150 0.000 1.217 49 Y HN 0.786 nan 8.280 nan 0.000 0.462 50 A N 2.120 124.853 122.820 -0.146 0.000 2.560 50 A HA 0.011 4.331 4.320 0.001 0.000 0.299 50 A C 1.546 178.986 177.584 -0.240 0.000 1.484 50 A CA 1.705 53.545 52.037 -0.329 0.000 0.749 50 A CB -2.153 16.770 19.000 -0.128 0.000 1.072 50 A HN 2.776 nan 8.150 nan 0.000 0.426 51 A N -2.572 120.120 122.820 -0.213 0.000 2.070 51 A HA -0.217 4.104 4.320 0.001 0.000 0.231 51 A C 2.175 179.818 177.584 0.098 0.000 0.501 51 A CA 2.612 54.669 52.037 0.033 0.000 1.119 51 A CB -2.237 16.879 19.000 0.193 0.000 1.430 51 A HN 2.510 nan 8.150 nan 0.000 0.706 52 S N -1.076 114.599 115.700 -0.041 0.000 2.787 52 S HA 0.310 4.781 4.470 0.001 0.000 0.255 52 S C -0.122 174.376 174.600 -0.170 0.000 1.051 52 S CA 0.212 58.377 58.200 -0.058 0.000 1.124 52 S CB -0.050 63.130 63.200 -0.034 0.000 1.104 52 S HN 0.653 nan 8.310 nan 0.000 0.623 53 N N 3.719 122.203 118.700 -0.359 0.000 2.437 53 N HA 0.389 5.129 4.740 0.001 0.000 0.259 53 N C -3.234 171.960 175.510 -0.527 0.000 0.983 53 N CA -1.218 51.477 53.050 -0.592 0.000 0.937 53 N CB 1.469 39.209 38.487 -1.245 0.000 1.122 53 N HN 0.179 nan 8.380 nan 0.000 0.499 54 P HA 0.058 nan 4.420 nan 0.000 0.271 54 P C 0.014 177.322 177.300 0.014 0.000 1.220 54 P CA -0.110 62.942 63.100 -0.080 0.000 0.768 54 P CB 0.655 32.346 31.700 -0.014 0.000 0.848 55 E N 2.934 123.194 120.200 0.100 0.000 2.392 55 E HA 0.149 4.500 4.350 0.001 0.000 0.264 55 E C -0.299 176.369 176.600 0.114 0.000 1.024 55 E CA -0.183 56.337 56.400 0.200 0.000 0.903 55 E CB 0.209 29.988 29.700 0.131 0.000 0.963 55 E HN 0.424 nan 8.360 nan 0.000 0.432 56 S N 2.899 118.668 115.700 0.115 0.000 2.552 56 S HA 0.353 4.824 4.470 0.001 0.000 0.289 56 S C 1.222 175.850 174.600 0.047 0.000 1.304 56 S CA -0.014 58.228 58.200 0.070 0.000 1.063 56 S CB 0.606 63.840 63.200 0.057 0.000 0.848 56 S HN 1.284 nan 8.310 nan 0.000 0.499 57 G N 1.992 110.816 108.800 0.041 0.000 2.241 57 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 57 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 57 G C 0.082 175.003 174.900 0.036 0.000 0.998 57 G CA -0.010 45.110 45.100 0.033 0.000 0.621 57 G HN 0.719 nan 8.290 nan 0.000 0.519 58 I N 2.852 123.442 120.570 0.034 0.000 2.496 58 I HA 0.277 4.448 4.170 0.001 0.000 0.285 58 I C -1.417 174.768 176.117 0.113 0.000 1.080 58 I CA -2.506 58.812 61.300 0.030 0.000 1.404 58 I CB 0.163 38.149 38.000 -0.022 0.000 1.403 58 I HN -0.059 nan 8.210 nan 0.000 0.539 59 P HA 0.065 nan 4.420 nan 0.000 0.267 59 P C 0.517 177.947 177.300 0.215 0.000 1.200 59 P CA -0.165 63.065 63.100 0.217 0.000 0.772 59 P CB 0.636 32.508 31.700 0.287 0.000 0.855 60 A N 3.453 126.327 122.820 0.091 0.000 2.178 60 A HA -0.186 4.135 4.320 0.001 0.000 0.218 60 A C 1.834 179.417 177.584 -0.002 0.000 1.157 60 A CA 1.124 53.189 52.037 0.046 0.000 0.689 60 A CB -0.817 18.191 19.000 0.013 0.000 0.787 60 A HN 0.684 nan 8.150 nan 0.000 0.465 61 R N -1.734 118.718 120.500 -0.079 0.000 2.316 61 R HA 0.086 4.427 4.340 0.001 0.000 0.202 61 R C -0.695 175.365 176.300 -0.400 0.000 1.029 61 R CA 0.224 56.163 56.100 -0.267 0.000 1.018 61 R CB -0.405 29.650 30.300 -0.408 0.000 0.888 61 R HN 0.344 nan 8.270 nan 0.000 0.471 62 F N 2.049 121.958 119.950 -0.067 0.000 2.410 62 F HA 0.311 4.839 4.527 0.001 0.000 0.349 62 F C 0.303 176.037 175.800 -0.109 0.000 1.117 62 F CA -0.480 57.458 58.000 -0.102 0.000 1.104 62 F CB 1.913 40.871 39.000 -0.070 0.000 1.122 62 F HN -0.044 nan 8.300 nan 0.000 0.483 63 T N 0.128 114.678 114.554 -0.007 0.000 2.971 63 T HA 0.752 5.103 4.350 0.001 0.000 0.304 63 T C -0.421 174.209 174.700 -0.117 0.000 1.038 63 T CA -0.914 61.156 62.100 -0.049 0.000 1.007 63 T CB 1.467 70.298 68.868 -0.062 0.000 1.055 63 T HN 0.813 nan 8.240 nan 0.000 0.451 64 G N 1.418 110.172 108.800 -0.078 0.000 2.388 64 G HA2 0.675 4.636 3.960 0.001 0.000 0.330 64 G HA3 0.675 4.636 3.960 0.001 0.000 0.330 64 G C -0.533 174.388 174.900 0.034 0.000 1.142 64 G CA -0.706 44.364 45.100 -0.049 0.000 0.908 64 G HN 1.301 nan 8.290 nan 0.000 0.473 65 S N -0.357 115.401 115.700 0.096 0.000 2.651 65 S HA 0.964 5.435 4.470 0.001 0.000 0.279 65 S C 0.009 174.700 174.600 0.152 0.000 1.148 65 S CA -0.153 58.099 58.200 0.087 0.000 0.837 65 S CB 1.758 64.969 63.200 0.018 0.000 1.138 65 S HN 2.521 nan 8.310 nan 0.000 0.478 66 G N 0.013 108.834 108.800 0.034 0.000 2.462 66 G HA2 0.447 4.408 3.960 0.001 0.000 0.685 66 G HA3 0.447 4.408 3.960 0.001 0.000 0.685 66 G C -0.528 174.199 174.900 -0.289 0.000 1.295 66 G CA 0.099 45.102 45.100 -0.162 0.000 0.941 66 G HN 2.392 nan 8.290 nan 0.000 0.554 67 S N -1.712 113.577 115.700 -0.685 0.000 2.636 67 S HA 0.932 5.403 4.470 0.001 0.000 0.266 67 S C 1.254 175.548 174.600 -0.510 0.000 1.147 67 S CA 0.694 58.631 58.200 -0.438 0.000 0.815 67 S CB 1.119 64.244 63.200 -0.125 0.000 1.119 67 S HN 3.124 nan 8.310 nan 0.000 0.470 68 G N 1.465 110.209 108.800 -0.094 0.000 2.675 68 G HA2 -0.367 3.594 3.960 0.001 0.000 0.312 68 G HA3 -0.367 3.594 3.960 0.001 0.000 0.312 68 G C 0.983 175.938 174.900 0.092 0.000 1.186 68 G CA 1.880 46.980 45.100 0.000 0.000 0.965 68 G HN 2.293 nan 8.290 nan 0.000 0.548 69 T N -2.340 112.203 114.554 -0.018 0.000 2.985 69 T HA 0.436 4.787 4.350 0.001 0.000 0.254 69 T C 0.093 174.826 174.700 0.055 0.000 1.021 69 T CA 1.142 63.316 62.100 0.125 0.000 0.957 69 T CB 0.590 69.507 68.868 0.082 0.000 1.047 69 T HN 0.383 nan 8.240 nan 0.000 0.511 70 D N 1.244 121.448 120.400 -0.327 0.000 2.414 70 D HA 0.584 5.225 4.640 0.001 0.000 0.232 70 D C -1.300 174.689 176.300 -0.518 0.000 1.070 70 D CA -0.375 53.487 54.000 -0.229 0.000 0.839 70 D CB 0.778 41.500 40.800 -0.130 0.000 1.079 70 D HN 0.259 nan 8.370 nan 0.000 0.521 71 F N 0.396 120.469 119.950 0.206 0.000 2.563 71 F HA 0.557 5.085 4.527 0.001 0.000 0.316 71 F C 0.504 176.568 175.800 0.440 0.000 1.076 71 F CA -0.685 57.488 58.000 0.289 0.000 0.921 71 F CB 2.279 41.429 39.000 0.251 0.000 1.209 71 F HN -0.109 nan 8.300 nan 0.000 0.462 72 T N 3.340 118.196 114.554 0.504 0.000 2.881 72 T HA 0.526 4.876 4.350 0.001 0.000 0.290 72 T C -1.610 172.988 174.700 -0.170 0.000 1.000 72 T CA -0.479 61.728 62.100 0.179 0.000 0.978 72 T CB 1.776 70.681 68.868 0.063 0.000 0.997 72 T HN 0.424 nan 8.240 nan 0.000 0.443 73 L N 3.860 124.666 121.223 -0.695 0.000 2.287 73 L HA 0.561 4.902 4.340 0.001 0.000 0.287 73 L C -0.594 175.913 176.870 -0.605 0.000 1.022 73 L CA -0.280 53.977 54.840 -0.972 0.000 0.814 73 L CB 0.810 41.820 42.059 -1.748 0.000 1.217 73 L HN 0.519 nan 8.230 nan 0.000 0.420 74 N N 6.007 124.459 118.700 -0.413 0.000 2.362 74 N HA 0.521 5.261 4.740 0.001 0.000 0.298 74 N C -1.197 174.130 175.510 -0.305 0.000 1.048 74 N CA -0.361 52.494 53.050 -0.325 0.000 0.858 74 N CB 2.216 40.566 38.487 -0.228 0.000 1.218 74 N HN 0.522 nan 8.380 nan 0.000 0.488 75 I N 2.220 122.595 120.570 -0.325 0.000 2.410 75 I HA 0.264 4.435 4.170 0.001 0.000 0.286 75 I C -0.444 175.529 176.117 -0.239 0.000 1.009 75 I CA -0.506 60.547 61.300 -0.411 0.000 1.111 75 I CB 1.265 38.962 38.000 -0.505 0.000 1.262 75 I HN 0.362 nan 8.210 nan 0.000 0.443 76 H N 7.394 126.259 119.070 -0.342 0.000 3.087 76 H HA 0.400 4.956 4.556 0.001 0.000 0.348 76 H C -3.071 172.131 175.328 -0.210 0.000 1.092 76 H CA -1.487 54.418 56.048 -0.237 0.000 1.285 76 H CB 3.103 32.758 29.762 -0.178 0.000 1.875 76 H HN 0.263 nan 8.280 nan 0.000 0.512 77 P HA 0.137 nan 4.420 nan 0.000 0.284 77 P C -0.256 176.824 177.300 -0.367 0.000 1.253 77 P CA -0.585 62.080 63.100 -0.724 0.000 0.800 77 P CB 1.455 32.780 31.700 -0.624 0.000 0.961 78 V N 3.180 122.943 119.914 -0.253 0.000 2.740 78 V HA 0.016 4.137 4.120 0.001 0.000 0.303 78 V C 0.762 176.770 176.094 -0.144 0.000 1.054 78 V CA 0.653 62.839 62.300 -0.190 0.000 1.106 78 V CB -0.085 31.664 31.823 -0.123 0.000 0.957 78 V HN 0.574 nan 8.190 nan 0.000 0.486 79 E N 2.603 122.738 120.200 -0.108 0.000 2.339 79 E HA 0.341 4.692 4.350 0.001 0.000 0.262 79 E C 0.319 176.901 176.600 -0.030 0.000 0.934 79 E CA -0.755 55.605 56.400 -0.067 0.000 0.802 79 E CB 1.642 31.309 29.700 -0.056 0.000 1.275 79 E HN 0.632 nan 8.360 nan 0.000 0.427 80 E N 1.056 121.236 120.200 -0.033 0.000 2.097 80 E HA -0.274 4.077 4.350 0.001 0.000 0.196 80 E C 1.532 178.132 176.600 -0.001 0.000 1.000 80 E CA 1.934 58.316 56.400 -0.031 0.000 0.804 80 E CB -0.091 29.582 29.700 -0.045 0.000 0.740 80 E HN 0.579 nan 8.360 nan 0.000 0.454 81 E N 0.571 120.782 120.200 0.019 0.000 2.472 81 E HA -0.169 4.181 4.350 0.001 0.000 0.200 81 E C 0.504 177.164 176.600 0.100 0.000 1.046 81 E CA 0.965 57.393 56.400 0.046 0.000 0.871 81 E CB 0.027 29.758 29.700 0.052 0.000 0.806 81 E HN 0.177 nan 8.360 nan 0.000 0.533 82 D N 1.436 121.911 120.400 0.124 0.000 2.349 82 D HA 0.071 4.712 4.640 0.001 0.000 0.224 82 D C 0.260 176.703 176.300 0.239 0.000 1.029 82 D CA 0.542 54.686 54.000 0.240 0.000 0.879 82 D CB 0.124 41.039 40.800 0.192 0.000 0.906 82 D HN 0.315 nan 8.370 nan 0.000 0.528 83 A N 0.834 123.729 122.820 0.125 0.000 2.526 83 A HA 0.456 4.776 4.320 0.001 0.000 0.267 83 A C 0.457 178.085 177.584 0.074 0.000 1.095 83 A CA 0.526 52.623 52.037 0.101 0.000 0.775 83 A CB -0.210 18.811 19.000 0.034 0.000 1.036 83 A HN 0.216 nan 8.150 nan 0.000 0.510 84 A N 2.394 125.261 122.820 0.077 0.000 2.490 84 A HA 0.701 5.022 4.320 0.001 0.000 0.292 84 A C -0.343 177.167 177.584 -0.122 0.000 1.047 84 A CA -0.398 51.585 52.037 -0.090 0.000 0.632 84 A CB 0.237 19.061 19.000 -0.293 0.000 1.323 84 A HN 0.875 nan 8.150 nan 0.000 0.448 85 T N 1.141 115.556 114.554 -0.231 0.000 2.794 85 T HA 0.632 4.982 4.350 0.001 0.000 0.280 85 T C -1.378 173.066 174.700 -0.427 0.000 0.987 85 T CA 0.262 62.230 62.100 -0.220 0.000 0.993 85 T CB 0.296 69.059 68.868 -0.175 0.000 0.939 85 T HN 0.354 nan 8.240 nan 0.000 0.449 86 Y N 1.841 122.060 120.300 -0.134 0.000 2.360 86 Y HA 0.549 5.100 4.550 0.001 0.000 0.337 86 Y C -0.420 175.459 175.900 -0.036 0.000 1.039 86 Y CA -0.959 57.169 58.100 0.047 0.000 1.109 86 Y CB 1.078 39.630 38.460 0.153 0.000 1.201 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 1.513 122.141 120.300 0.547 0.000 2.446 87 Y HA 0.530 5.080 4.550 0.001 0.000 0.345 87 Y C 0.015 176.178 175.900 0.439 0.000 0.984 87 Y CA -1.308 57.073 58.100 0.467 0.000 1.058 87 Y CB 1.441 40.133 38.460 0.388 0.000 1.220 87 Y HN 0.745 nan 8.280 nan 0.000 0.455 88 c N 1.585 120.307 118.600 0.203 0.000 2.364 88 c HA 0.801 5.372 4.570 0.001 0.000 0.356 88 c C -0.534 173.548 174.090 -0.014 0.000 1.201 88 c CA -0.613 55.518 56.329 -0.330 0.000 2.227 88 c CB 1.110 43.031 42.510 -0.982 0.000 2.387 88 c HN 0.909 nan 8.230 nan 0.000 0.546 89 Q N 1.305 121.016 119.800 -0.149 0.000 2.345 89 Q HA 0.515 4.856 4.340 0.001 0.000 0.275 89 Q C -1.540 174.312 176.000 -0.247 0.000 1.063 89 Q CA -0.154 55.468 55.803 -0.303 0.000 0.819 89 Q CB 2.201 30.607 28.738 -0.554 0.000 1.356 89 Q HN 0.940 nan 8.270 nan 0.000 0.418 90 Q N 2.983 122.644 119.800 -0.232 0.000 2.282 90 Q HA 0.516 4.857 4.340 0.001 0.000 0.260 90 Q C -0.267 175.662 176.000 -0.118 0.000 0.964 90 Q CA -0.411 55.301 55.803 -0.151 0.000 0.880 90 Q CB 1.228 29.905 28.738 -0.102 0.000 1.286 90 Q HN 0.735 nan 8.270 nan 0.000 0.445 91 I N -0.148 120.330 120.570 -0.154 0.000 3.658 91 I HA 0.395 4.566 4.170 0.001 0.000 0.328 91 I C 0.012 175.873 176.117 -0.427 0.000 1.567 91 I CA -0.362 60.627 61.300 -0.518 0.000 1.078 91 I CB 0.231 37.766 38.000 -0.776 0.000 1.267 91 I HN 0.752 nan 8.210 nan 0.000 0.495 92 I N 1.119 121.611 120.570 -0.130 0.000 3.030 92 I HA 0.206 4.377 4.170 0.001 0.000 0.270 92 I C 0.504 176.615 176.117 -0.010 0.000 1.211 92 I CA 0.820 62.042 61.300 -0.129 0.000 1.479 92 I CB 0.607 38.586 38.000 -0.035 0.000 1.105 92 I HN 0.427 nan 8.210 nan 0.000 0.447 93 E N 1.326 121.609 120.200 0.137 0.000 2.291 93 E HA 0.123 4.474 4.350 0.001 0.000 0.276 93 E C -1.376 175.397 176.600 0.288 0.000 0.896 93 E CA -0.852 55.655 56.400 0.179 0.000 0.774 93 E CB 1.107 30.855 29.700 0.079 0.000 1.227 93 E HN 0.181 nan 8.360 nan 0.000 0.413 94 D N 4.314 124.827 120.400 0.188 0.000 2.399 94 D HA 0.195 4.836 4.640 0.001 0.000 0.241 94 D C -2.060 174.195 176.300 -0.076 0.000 1.133 94 D CA -1.209 52.713 54.000 -0.130 0.000 0.890 94 D CB 0.407 40.981 40.800 -0.378 0.000 1.201 94 D HN 0.116 nan 8.370 nan 0.000 0.432 95 P HA 0.060 nan 4.420 nan 0.000 0.275 95 P C -0.436 176.862 177.300 -0.003 0.000 1.227 95 P CA -0.589 62.400 63.100 -0.185 0.000 0.781 95 P CB 0.377 32.019 31.700 -0.098 0.000 0.906 96 W N 2.775 124.045 121.300 -0.051 0.000 2.081 96 W HA 0.115 4.776 4.660 0.001 0.000 0.433 96 W C 0.648 177.061 176.519 -0.178 0.000 0.876 96 W CA -0.381 56.898 57.345 -0.110 0.000 1.631 96 W CB -1.272 28.117 29.460 -0.118 0.000 1.757 96 W HN 0.254 nan 8.180 nan 0.000 0.298 97 T N -0.877 113.715 114.554 0.063 0.000 2.899 97 T HA 0.521 4.872 4.350 0.001 0.000 0.295 97 T C -0.327 174.303 174.700 -0.117 0.000 1.033 97 T CA -0.234 61.891 62.100 0.041 0.000 1.084 97 T CB 1.247 70.157 68.868 0.070 0.000 0.979 97 T HN -0.009 nan 8.240 nan 0.000 0.532 98 F N -0.025 119.947 119.950 0.037 0.000 2.483 98 F HA 0.633 5.161 4.527 0.001 0.000 0.329 98 F C 1.256 177.108 175.800 0.085 0.000 1.064 98 F CA -0.726 57.299 58.000 0.042 0.000 0.986 98 F CB 1.232 40.211 39.000 -0.034 0.000 1.218 98 F HN 0.951 nan 8.300 nan 0.000 0.484 99 G N 0.001 108.991 108.800 0.317 0.000 2.651 99 G HA2 0.364 4.325 3.960 0.001 0.000 0.260 99 G HA3 0.364 4.325 3.960 0.001 0.000 0.260 99 G C 0.959 176.077 174.900 0.364 0.000 1.216 99 G CA -0.241 45.023 45.100 0.273 0.000 0.913 99 G HN 0.939 nan 8.290 nan 0.000 0.535 100 G N -1.372 107.591 108.800 0.272 0.000 2.848 100 G HA2 0.477 4.437 3.960 0.001 0.000 0.208 100 G HA3 0.477 4.437 3.960 0.001 0.000 0.208 100 G C 0.999 176.058 174.900 0.265 0.000 1.152 100 G CA 0.935 46.192 45.100 0.262 0.000 0.789 100 G HN 1.955 nan 8.290 nan 0.000 0.531 101 G N -1.625 107.289 108.800 0.190 0.000 2.712 101 G HA2 0.093 4.054 3.960 0.001 0.000 0.686 101 G HA3 0.093 4.054 3.960 0.001 0.000 0.686 101 G C -0.541 174.336 174.900 -0.037 0.000 1.321 101 G CA -0.347 44.623 45.100 -0.216 0.000 0.813 101 G HN 0.620 nan 8.290 nan 0.000 0.599 102 T N 1.343 115.882 114.554 -0.026 0.000 2.840 102 T HA 0.507 4.858 4.350 0.001 0.000 0.287 102 T C 0.205 174.957 174.700 0.087 0.000 0.991 102 T CA -0.561 61.586 62.100 0.078 0.000 0.964 102 T CB 1.548 70.500 68.868 0.140 0.000 0.954 102 T HN 0.715 nan 8.240 nan 0.000 0.438 103 K N 3.490 123.933 120.400 0.071 0.000 2.284 103 K HA 0.432 4.753 4.320 0.001 0.000 0.287 103 K C -0.622 176.058 176.600 0.134 0.000 1.081 103 K CA -0.707 55.633 56.287 0.087 0.000 0.910 103 K CB 0.252 32.791 32.500 0.065 0.000 1.088 103 K HN 0.339 nan 8.250 nan 0.000 0.478 104 L N 4.370 125.711 121.223 0.197 0.000 2.264 104 L HA 0.305 4.646 4.340 0.001 0.000 0.289 104 L C -0.624 176.344 176.870 0.164 0.000 1.044 104 L CA 0.148 55.101 54.840 0.188 0.000 0.807 104 L CB 1.129 43.349 42.059 0.268 0.000 1.192 104 L HN 0.702 nan 8.230 nan 0.000 0.425 105 E N 5.357 125.645 120.200 0.147 0.000 2.175 105 E HA 0.338 4.689 4.350 0.001 0.000 0.278 105 E C -1.075 175.608 176.600 0.137 0.000 0.969 105 E CA -0.854 55.650 56.400 0.173 0.000 0.796 105 E CB 1.029 30.866 29.700 0.229 0.000 1.104 105 E HN 0.545 nan 8.360 nan 0.000 0.395 106 I N 4.445 125.077 120.570 0.104 0.000 2.312 106 I HA 0.178 4.348 4.170 0.001 0.000 0.291 106 I C 0.369 176.493 176.117 0.012 0.000 1.031 106 I CA -0.373 60.950 61.300 0.037 0.000 1.293 106 I CB 0.584 38.575 38.000 -0.014 0.000 1.403 106 I HN 0.514 nan 8.210 nan 0.000 0.484 107 K N 7.110 127.520 120.400 0.016 0.000 2.355 107 K HA 0.411 4.732 4.320 0.001 0.000 0.270 107 K C 0.159 176.614 176.600 -0.241 0.000 1.003 107 K CA -0.213 56.055 56.287 -0.031 0.000 0.957 107 K CB 0.873 33.408 32.500 0.058 0.000 0.939 107 K HN 0.671 nan 8.250 nan 0.000 0.482 108 R N -0.305 119.888 120.500 -0.512 0.000 2.766 108 R HA 0.609 4.950 4.340 0.001 0.000 0.270 108 R C -1.483 174.632 176.300 -0.308 0.000 1.035 108 R CA -1.139 54.710 56.100 -0.418 0.000 0.911 108 R CB 0.824 30.830 30.300 -0.491 0.000 1.243 108 R HN 0.510 nan 8.270 nan 0.000 0.460 109 A N 1.193 123.934 122.820 -0.131 0.000 2.498 109 A HA 0.187 4.508 4.320 0.001 0.000 0.239 109 A C -0.542 177.104 177.584 0.103 0.000 1.068 109 A CA -0.077 51.963 52.037 0.005 0.000 0.766 109 A CB -0.177 18.831 19.000 0.014 0.000 1.003 109 A HN 0.652 nan 8.150 nan 0.000 0.497 110 D N 0.556 121.093 120.400 0.228 0.000 2.506 110 D HA 0.389 5.029 4.640 0.001 0.000 0.234 110 D C 0.190 176.663 176.300 0.288 0.000 1.143 110 D CA 1.722 55.937 54.000 0.357 0.000 0.871 110 D CB 0.666 41.627 40.800 0.267 0.000 1.190 110 D HN 0.771 nan 8.370 nan 0.000 0.459 111 A N 1.208 124.253 122.820 0.374 0.000 2.398 111 A HA 0.690 5.011 4.320 0.001 0.000 0.301 111 A C -0.360 177.373 177.584 0.249 0.000 1.041 111 A CA -0.653 51.538 52.037 0.257 0.000 0.711 111 A CB 1.467 20.580 19.000 0.188 0.000 1.240 111 A HN 0.558 nan 8.150 nan 0.000 0.420 112 A N 3.611 126.534 122.820 0.171 0.000 2.386 112 A HA 0.702 5.023 4.320 0.001 0.000 0.248 112 A C -2.202 175.403 177.584 0.036 0.000 1.082 112 A CA -1.180 50.906 52.037 0.082 0.000 0.789 112 A CB -0.340 18.715 19.000 0.091 0.000 1.025 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.205 nan 4.420 nan 0.000 0.278 113 P C -0.524 176.800 177.300 0.041 0.000 1.238 113 P CA -0.010 63.114 63.100 0.041 0.000 0.794 113 P CB 0.670 32.285 31.700 -0.141 0.000 0.955 114 T N 1.926 116.529 114.554 0.082 0.000 2.728 114 T HA 0.276 4.626 4.350 0.001 0.000 0.296 114 T C 0.165 174.904 174.700 0.064 0.000 0.940 114 T CA -0.232 61.905 62.100 0.061 0.000 1.013 114 T CB 0.175 69.085 68.868 0.071 0.000 0.912 114 T HN 0.093 nan 8.240 nan 0.000 0.484 115 V N 3.845 123.770 119.914 0.017 0.000 2.398 115 V HA 0.527 4.648 4.120 0.001 0.000 0.286 115 V C 0.099 176.167 176.094 -0.043 0.000 1.026 115 V CA -0.617 61.678 62.300 -0.009 0.000 0.868 115 V CB 1.679 33.463 31.823 -0.066 0.000 0.982 115 V HN 0.918 nan 8.190 nan 0.000 0.443 116 S N 5.094 120.757 115.700 -0.062 0.000 2.532 116 S HA 0.675 5.145 4.470 0.001 0.000 0.299 116 S C -0.619 173.695 174.600 -0.477 0.000 1.105 116 S CA -0.410 57.623 58.200 -0.279 0.000 1.018 116 S CB 1.888 64.930 63.200 -0.263 0.000 1.021 116 S HN 0.681 nan 8.310 nan 0.000 0.483 117 I N 2.930 123.174 120.570 -0.544 0.000 2.441 117 I HA 0.611 4.782 4.170 0.001 0.000 0.295 117 I C -1.830 173.923 176.117 -0.607 0.000 0.994 117 I CA -1.069 60.016 61.300 -0.357 0.000 1.144 117 I CB 0.783 38.789 38.000 0.010 0.000 1.314 117 I HN 0.558 nan 8.210 nan 0.000 0.445 118 F N 7.465 127.394 119.950 -0.034 0.000 2.477 118 F HA 0.523 5.051 4.527 0.001 0.000 0.335 118 F C -2.247 173.438 175.800 -0.191 0.000 1.130 118 F CA -2.202 55.702 58.000 -0.161 0.000 0.948 118 F CB 1.256 40.122 39.000 -0.223 0.000 1.154 118 F HN 0.278 nan 8.300 nan 0.000 0.439 119 P HA 0.172 nan 4.420 nan 0.000 0.272 119 P C -2.550 174.609 177.300 -0.235 0.000 1.240 119 P CA -1.156 61.660 63.100 -0.473 0.000 0.791 119 P CB -0.003 31.223 31.700 -0.790 0.000 0.978 120 P HA 0.009 nan 4.420 nan 0.000 0.266 120 P C -0.082 177.097 177.300 -0.201 0.000 1.195 120 P CA 0.244 63.157 63.100 -0.312 0.000 0.768 120 P CB 0.072 31.438 31.700 -0.556 0.000 0.838 121 S N 0.792 116.400 115.700 -0.153 0.000 2.593 121 S HA 0.090 4.560 4.470 0.001 0.000 0.269 121 S C 1.395 175.942 174.600 -0.089 0.000 1.334 121 S CA 0.110 58.246 58.200 -0.107 0.000 1.015 121 S CB 0.384 63.528 63.200 -0.094 0.000 0.912 121 S HN 0.483 nan 8.310 nan 0.000 0.541 122 S N 1.066 116.731 115.700 -0.059 0.000 2.423 122 S HA -0.144 4.327 4.470 0.001 0.000 0.231 122 S C 1.323 175.901 174.600 -0.038 0.000 1.014 122 S CA 1.020 59.197 58.200 -0.037 0.000 0.965 122 S CB -0.712 62.475 63.200 -0.021 0.000 0.785 122 S HN 0.800 nan 8.310 nan 0.000 0.495 123 E N 1.704 121.877 120.200 -0.044 0.000 2.051 123 E HA -0.174 4.177 4.350 0.001 0.000 0.192 123 E C 2.253 178.826 176.600 -0.045 0.000 0.991 123 E CA 1.471 57.847 56.400 -0.040 0.000 0.799 123 E CB -0.355 29.320 29.700 -0.041 0.000 0.748 123 E HN 0.746 nan 8.360 nan 0.000 0.449 124 Q N 0.286 120.048 119.800 -0.064 0.000 2.119 124 Q HA -0.132 4.209 4.340 0.001 0.000 0.201 124 Q C 2.058 178.018 176.000 -0.066 0.000 0.972 124 Q CA 0.906 56.666 55.803 -0.071 0.000 0.847 124 Q CB -0.027 28.651 28.738 -0.099 0.000 0.903 124 Q HN 0.305 nan 8.270 nan 0.000 0.433 125 L N 0.429 121.612 121.223 -0.067 0.000 2.131 125 L HA -0.134 4.207 4.340 0.001 0.000 0.210 125 L C 2.447 179.307 176.870 -0.016 0.000 1.092 125 L CA 1.595 56.410 54.840 -0.042 0.000 0.759 125 L CB -0.504 41.542 42.059 -0.021 0.000 0.903 125 L HN 0.395 nan 8.230 nan 0.000 0.435 126 T N -5.151 109.393 114.554 -0.017 0.000 3.160 126 T HA 0.028 4.379 4.350 0.001 0.000 0.257 126 T C 1.709 176.402 174.700 -0.012 0.000 1.147 126 T CA 0.666 62.760 62.100 -0.009 0.000 1.064 126 T CB 0.123 68.986 68.868 -0.010 0.000 0.949 126 T HN 0.117 nan 8.240 nan 0.000 0.526 127 S N 0.889 116.577 115.700 -0.019 0.000 2.388 127 S HA 0.316 4.787 4.470 0.001 0.000 0.223 127 S C 1.258 175.850 174.600 -0.013 0.000 1.034 127 S CA 0.471 58.659 58.200 -0.019 0.000 0.963 127 S CB -0.143 63.040 63.200 -0.028 0.000 0.827 127 S HN 0.800 nan 8.310 nan 0.000 0.481 128 G N 0.513 109.307 108.800 -0.010 0.000 2.728 128 G HA2 0.604 4.565 3.960 0.001 0.000 0.296 128 G HA3 0.604 4.565 3.960 0.001 0.000 0.296 128 G C -0.379 174.511 174.900 -0.017 0.000 1.401 128 G CA -0.341 44.752 45.100 -0.013 0.000 1.007 128 G HN 0.408 nan 8.290 nan 0.000 0.527 129 G N -0.051 108.726 108.800 -0.039 0.000 3.013 129 G HA2 0.889 4.849 3.960 0.001 0.000 0.278 129 G HA3 0.889 4.849 3.960 0.001 0.000 0.278 129 G C -0.919 173.917 174.900 -0.106 0.000 1.353 129 G CA -0.394 44.675 45.100 -0.053 0.000 1.043 129 G HN 1.455 nan 8.290 nan 0.000 0.523 130 A N -0.007 122.725 122.820 -0.147 0.000 2.530 130 A HA 0.678 4.999 4.320 0.001 0.000 0.279 130 A C -0.443 176.969 177.584 -0.287 0.000 1.109 130 A CA -0.383 51.474 52.037 -0.300 0.000 0.763 130 A CB 1.048 19.779 19.000 -0.447 0.000 1.257 130 A HN 0.720 nan 8.150 nan 0.000 0.424 131 S N 1.043 116.586 115.700 -0.262 0.000 2.442 131 S HA 0.560 5.031 4.470 0.001 0.000 0.297 131 S C -0.011 174.448 174.600 -0.235 0.000 1.131 131 S CA -0.472 57.595 58.200 -0.222 0.000 1.092 131 S CB 1.365 64.477 63.200 -0.146 0.000 0.998 131 S HN 0.628 nan 8.310 nan 0.000 0.478 132 V N 4.166 123.931 119.914 -0.249 0.000 2.394 132 V HA 0.467 4.588 4.120 0.001 0.000 0.282 132 V C -0.153 175.944 176.094 0.005 0.000 1.031 132 V CA -0.622 61.616 62.300 -0.105 0.000 0.881 132 V CB 1.379 33.143 31.823 -0.099 0.000 0.982 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 3.620 123.652 119.914 0.196 0.000 2.555 133 V HA 0.461 4.581 4.120 0.001 0.000 0.302 133 V C -0.288 175.995 176.094 0.316 0.000 1.038 133 V CA -0.458 61.978 62.300 0.227 0.000 0.887 133 V CB 1.906 33.744 31.823 0.026 0.000 0.991 133 V HN 0.978 nan 8.190 nan 0.000 0.434 134 c N 5.505 124.295 118.600 0.317 0.000 2.396 134 c HA 0.690 5.261 4.570 0.001 0.000 0.321 134 c C -0.702 173.507 174.090 0.198 0.000 1.233 134 c CA -0.695 55.707 56.329 0.122 0.000 1.440 134 c CB 0.394 42.880 42.510 -0.040 0.000 2.110 134 c HN 0.671 nan 8.230 nan 0.000 0.473 135 F N 5.366 125.414 119.950 0.163 0.000 2.408 135 F HA 0.545 5.073 4.527 0.001 0.000 0.344 135 F C 0.286 176.116 175.800 0.049 0.000 1.112 135 F CA -1.086 56.991 58.000 0.128 0.000 1.096 135 F CB 0.873 39.996 39.000 0.204 0.000 1.129 135 F HN 0.272 nan 8.300 nan 0.000 0.486 136 L N 4.532 125.894 121.223 0.232 0.000 2.313 136 L HA 0.406 4.747 4.340 0.001 0.000 0.273 136 L C -0.435 176.612 176.870 0.295 0.000 1.028 136 L CA -0.274 54.653 54.840 0.145 0.000 0.871 136 L CB 0.363 42.400 42.059 -0.038 0.000 1.242 136 L HN 0.577 nan 8.230 nan 0.000 0.434 137 N N 2.376 121.218 118.700 0.237 0.000 2.443 137 N HA 0.280 5.020 4.740 0.001 0.000 0.295 137 N C -0.511 175.101 175.510 0.170 0.000 1.076 137 N CA -0.810 52.341 53.050 0.168 0.000 0.919 137 N CB 0.838 39.383 38.487 0.095 0.000 1.176 137 N HN 0.477 nan 8.380 nan 0.000 0.487 138 N N 0.698 119.418 118.700 0.033 0.000 2.671 138 N HA -0.204 4.536 4.740 0.001 0.000 0.261 138 N C -1.509 174.045 175.510 0.074 0.000 1.053 138 N CA 0.652 53.692 53.050 -0.016 0.000 0.732 138 N CB -1.283 37.209 38.487 0.009 0.000 0.887 138 N HN 0.394 nan 8.380 nan 0.000 0.546 139 F N -1.768 118.222 119.950 0.067 0.000 2.639 139 F HA 0.882 5.410 4.527 0.001 0.000 0.339 139 F C -0.408 175.558 175.800 0.277 0.000 1.071 139 F CA -1.502 56.520 58.000 0.038 0.000 0.994 139 F CB 1.324 40.179 39.000 -0.241 0.000 1.341 139 F HN 0.021 nan 8.300 nan 0.000 0.498 140 Y N 1.245 121.811 120.300 0.444 0.000 2.465 140 Y HA 0.450 5.001 4.550 0.001 0.000 0.323 140 Y C -3.083 173.159 175.900 0.570 0.000 1.191 140 Y CA -2.102 56.285 58.100 0.478 0.000 1.082 140 Y CB 2.109 40.729 38.460 0.266 0.000 1.334 140 Y HN 0.539 nan 8.280 nan 0.000 0.449 141 P HA 0.133 nan 4.420 nan 0.000 0.275 141 P C -0.300 177.073 177.300 0.122 0.000 1.266 141 P CA -0.134 62.650 63.100 -0.527 0.000 0.793 141 P CB 1.022 32.463 31.700 -0.431 0.000 1.074 142 K N -0.556 119.712 120.400 -0.220 0.000 2.280 142 K HA -0.038 4.283 4.320 0.001 0.000 0.202 142 K C -0.013 176.763 176.600 0.293 0.000 1.047 142 K CA 0.875 57.072 56.287 -0.150 0.000 0.942 142 K CB -0.499 31.385 32.500 -1.026 0.000 0.739 142 K HN 0.323 nan 8.250 nan 0.000 0.457 143 D N 1.716 122.187 120.400 0.119 0.000 2.417 143 D HA 0.198 4.838 4.640 0.001 0.000 0.250 143 D C -0.214 176.224 176.300 0.230 0.000 1.166 143 D CA 0.446 54.510 54.000 0.107 0.000 0.881 143 D CB 1.208 41.996 40.800 -0.020 0.000 1.164 143 D HN 0.225 nan 8.370 nan 0.000 0.467 144 I N 1.377 122.097 120.570 0.249 0.000 2.882 144 I HA 0.153 4.324 4.170 0.001 0.000 0.298 144 I C -1.773 174.436 176.117 0.154 0.000 1.462 144 I CA -0.770 60.618 61.300 0.146 0.000 1.000 144 I CB 2.261 40.183 38.000 -0.131 0.000 1.340 144 I HN 0.164 nan 8.210 nan 0.000 0.462 145 N N 4.544 123.275 118.700 0.052 0.000 2.272 145 N HA 0.715 5.456 4.740 0.001 0.000 0.305 145 N C -1.515 173.981 175.510 -0.023 0.000 1.103 145 N CA -0.431 52.649 53.050 0.051 0.000 0.791 145 N CB 2.640 41.147 38.487 0.033 0.000 1.356 145 N HN 0.237 nan 8.380 nan 0.000 0.486 146 V N 0.369 120.274 119.914 -0.016 0.000 2.709 146 V HA 0.470 4.591 4.120 0.001 0.000 0.308 146 V C -0.221 175.828 176.094 -0.076 0.000 1.062 146 V CA -0.852 61.387 62.300 -0.102 0.000 0.901 146 V CB 2.315 34.059 31.823 -0.132 0.000 1.003 146 V HN 0.558 nan 8.190 nan 0.000 0.425 147 K N 2.959 123.265 120.400 -0.156 0.000 2.376 147 K HA 0.481 4.802 4.320 0.001 0.000 0.257 147 K C -1.819 174.673 176.600 -0.179 0.000 0.939 147 K CA -0.551 55.686 56.287 -0.082 0.000 0.809 147 K CB 1.501 33.972 32.500 -0.048 0.000 1.121 147 K HN 0.665 nan 8.250 nan 0.000 0.425 148 W N 3.938 125.236 121.300 -0.004 0.000 2.361 148 W HA 0.350 5.011 4.660 0.001 0.000 0.309 148 W C -0.076 176.424 176.519 -0.032 0.000 1.122 148 W CA -0.504 56.838 57.345 -0.004 0.000 1.208 148 W CB 1.258 30.730 29.460 0.020 0.000 1.246 148 W HN 0.232 nan 8.180 nan 0.000 0.490 149 K N 4.560 125.060 120.400 0.167 0.000 2.292 149 K HA 0.554 4.875 4.320 0.001 0.000 0.257 149 K C -0.753 175.832 176.600 -0.025 0.000 0.940 149 K CA -0.801 55.510 56.287 0.039 0.000 0.811 149 K CB 1.893 34.375 32.500 -0.031 0.000 1.120 149 K HN 0.352 nan 8.250 nan 0.000 0.428 150 I N 3.191 123.674 120.570 -0.145 0.000 2.390 150 I HA 0.088 4.259 4.170 0.001 0.000 0.283 150 I C -0.651 175.242 176.117 -0.373 0.000 1.016 150 I CA -0.432 60.633 61.300 -0.392 0.000 1.151 150 I CB 1.346 39.056 38.000 -0.482 0.000 1.293 150 I HN 0.686 nan 8.210 nan 0.000 0.458 151 D N 5.278 125.471 120.400 -0.345 0.000 2.772 151 D HA -0.184 4.457 4.640 0.001 0.000 0.233 151 D C 1.160 177.378 176.300 -0.135 0.000 1.143 151 D CA 1.707 55.586 54.000 -0.202 0.000 0.700 151 D CB -0.953 39.765 40.800 -0.136 0.000 1.076 151 D HN 1.118 nan 8.370 nan 0.000 0.430 152 G N -1.199 107.524 108.800 -0.127 0.000 2.199 152 G HA2 -0.283 3.678 3.960 0.001 0.000 0.254 152 G HA3 -0.283 3.678 3.960 0.001 0.000 0.254 152 G C 0.291 175.149 174.900 -0.070 0.000 0.982 152 G CA 0.722 45.771 45.100 -0.084 0.000 0.632 152 G HN 1.291 nan 8.290 nan 0.000 0.529 153 S N 0.102 115.750 115.700 -0.086 0.000 2.429 153 S HA 0.633 5.104 4.470 0.001 0.000 0.302 153 S C -0.073 174.498 174.600 -0.049 0.000 1.115 153 S CA -0.061 58.100 58.200 -0.064 0.000 1.095 153 S CB 2.383 65.540 63.200 -0.070 0.000 0.987 153 S HN 0.568 nan 8.310 nan 0.000 0.474 154 E N 2.046 122.235 120.200 -0.018 0.000 2.452 154 E HA 0.014 4.365 4.350 0.001 0.000 0.261 154 E C -0.134 176.480 176.600 0.023 0.000 0.987 154 E CA 0.052 56.462 56.400 0.017 0.000 0.926 154 E CB 0.506 30.219 29.700 0.021 0.000 0.934 154 E HN 0.653 nan 8.360 nan 0.000 0.452 155 R N 3.141 123.682 120.500 0.068 0.000 2.599 155 R HA 0.153 4.494 4.340 0.001 0.000 0.295 155 R C 0.272 176.624 176.300 0.087 0.000 0.963 155 R CA -0.250 55.882 56.100 0.053 0.000 0.883 155 R CB 1.034 31.350 30.300 0.026 0.000 1.171 155 R HN 0.671 nan 8.270 nan 0.000 0.450 156 Q N 0.800 120.633 119.800 0.055 0.000 2.431 156 Q HA 0.175 4.516 4.340 0.001 0.000 0.244 156 Q C -0.171 175.853 176.000 0.040 0.000 0.880 156 Q CA -0.150 55.691 55.803 0.064 0.000 0.954 156 Q CB 0.536 29.306 28.738 0.054 0.000 1.105 156 Q HN 0.450 nan 8.270 nan 0.000 0.558 157 N N 0.460 119.171 118.700 0.018 0.000 2.492 157 N HA 0.123 4.864 4.740 0.001 0.000 0.260 157 N C 0.616 176.112 175.510 -0.023 0.000 1.215 157 N CA 1.463 54.516 53.050 0.005 0.000 0.923 157 N CB 1.029 39.519 38.487 0.005 0.000 1.092 157 N HN 0.443 nan 8.380 nan 0.000 0.448 158 G N 0.317 109.103 108.800 -0.023 0.000 2.143 158 G HA2 -0.231 3.729 3.960 0.001 0.000 0.249 158 G HA3 -0.231 3.729 3.960 0.001 0.000 0.249 158 G C -0.235 174.614 174.900 -0.085 0.000 0.981 158 G CA 0.191 45.259 45.100 -0.053 0.000 0.665 158 G HN 0.480 nan 8.290 nan 0.000 0.528 159 V N 0.860 120.747 119.914 -0.045 0.000 2.407 159 V HA 0.716 4.837 4.120 0.001 0.000 0.278 159 V C 0.075 176.198 176.094 0.048 0.000 1.037 159 V CA -0.646 61.639 62.300 -0.025 0.000 0.900 159 V CB 1.611 33.476 31.823 0.069 0.000 0.983 159 V HN 0.246 nan 8.190 nan 0.000 0.459 160 L N 5.777 127.035 121.223 0.059 0.000 2.376 160 L HA 0.598 4.939 4.340 0.001 0.000 0.275 160 L C -0.330 176.610 176.870 0.116 0.000 0.987 160 L CA -0.130 54.763 54.840 0.088 0.000 0.828 160 L CB 1.866 43.960 42.059 0.059 0.000 1.249 160 L HN 0.571 nan 8.230 nan 0.000 0.409 161 N N 1.657 120.440 118.700 0.139 0.000 2.361 161 N HA 0.675 5.416 4.740 0.001 0.000 0.302 161 N C -1.061 174.521 175.510 0.121 0.000 1.074 161 N CA -0.511 52.578 53.050 0.064 0.000 0.850 161 N CB 2.255 40.757 38.487 0.025 0.000 1.228 161 N HN 0.401 nan 8.380 nan 0.000 0.491 162 S N 1.019 116.699 115.700 -0.034 0.000 2.572 162 S HA 0.501 4.971 4.470 0.001 0.000 0.274 162 S C -1.692 172.944 174.600 0.061 0.000 1.150 162 S CA -0.770 57.524 58.200 0.157 0.000 0.944 162 S CB 0.623 63.899 63.200 0.127 0.000 1.071 162 S HN 0.429 nan 8.310 nan 0.000 0.479 163 W N 3.589 124.953 121.300 0.107 0.000 2.551 163 W HA 0.348 5.009 4.660 0.002 0.000 0.330 163 W C 0.743 177.318 176.519 0.094 0.000 1.063 163 W CA -0.734 56.682 57.345 0.119 0.000 1.222 163 W CB 1.931 31.454 29.460 0.105 0.000 1.349 163 W HN 0.800 nan 8.180 nan 0.000 0.536 164 T N -0.929 113.786 114.554 0.269 0.000 2.788 164 T HA 0.136 4.487 4.350 0.001 0.000 0.287 164 T C 0.167 175.023 174.700 0.259 0.000 1.007 164 T CA -0.669 61.540 62.100 0.183 0.000 1.005 164 T CB 1.362 70.273 68.868 0.072 0.000 1.012 164 T HN 0.218 nan 8.240 nan 0.000 0.530 165 D N 0.536 121.038 120.400 0.171 0.000 2.371 165 D HA 0.083 4.724 4.640 0.001 0.000 0.242 165 D C 0.390 176.743 176.300 0.088 0.000 1.218 165 D CA -0.199 53.909 54.000 0.180 0.000 0.945 165 D CB 0.531 41.391 40.800 0.099 0.000 1.137 165 D HN 0.661 nan 8.370 nan 0.000 0.464 166 Q N 0.901 120.703 119.800 0.003 0.000 2.330 166 Q HA -0.056 4.285 4.340 0.001 0.000 0.279 166 Q C -0.201 175.656 176.000 -0.238 0.000 1.024 166 Q CA 0.044 55.587 55.803 -0.434 0.000 0.900 166 Q CB 0.632 29.145 28.738 -0.373 0.000 1.221 166 Q HN 0.323 nan 8.270 nan 0.000 0.396 167 D N 2.155 122.386 120.400 -0.282 0.000 2.425 167 D HA -0.018 4.622 4.640 0.001 0.000 0.247 167 D C -0.024 176.204 176.300 -0.120 0.000 1.147 167 D CA 0.135 54.038 54.000 -0.162 0.000 0.879 167 D CB 1.104 41.809 40.800 -0.158 0.000 1.179 167 D HN 0.598 nan 8.370 nan 0.000 0.456 168 S N 3.224 118.880 115.700 -0.072 0.000 2.474 168 S HA -0.078 4.393 4.470 0.001 0.000 0.235 168 S C 1.534 176.108 174.600 -0.044 0.000 0.997 168 S CA 0.739 58.913 58.200 -0.044 0.000 0.949 168 S CB 0.368 63.555 63.200 -0.021 0.000 0.766 168 S HN 0.512 nan 8.310 nan 0.000 0.517 169 K N 0.711 121.078 120.400 -0.055 0.000 2.240 169 K HA 0.028 4.349 4.320 0.001 0.000 0.202 169 K C 0.989 177.551 176.600 -0.064 0.000 1.053 169 K CA 1.186 57.444 56.287 -0.049 0.000 0.973 169 K CB 0.073 32.549 32.500 -0.040 0.000 0.924 169 K HN 0.307 nan 8.250 nan 0.000 0.477 170 D N -0.920 119.431 120.400 -0.081 0.000 2.433 170 D HA 0.067 4.708 4.640 0.001 0.000 0.211 170 D C -0.075 176.146 176.300 -0.131 0.000 1.114 170 D CA 0.022 53.967 54.000 -0.091 0.000 0.837 170 D CB 0.624 41.381 40.800 -0.071 0.000 0.984 170 D HN -0.101 nan 8.370 nan 0.000 0.505 171 S N -0.940 114.666 115.700 -0.157 0.000 3.380 171 S HA -0.191 4.279 4.470 0.001 0.000 0.300 171 S C 0.643 175.086 174.600 -0.261 0.000 1.255 171 S CA 1.145 59.218 58.200 -0.212 0.000 0.963 171 S CB -2.621 60.448 63.200 -0.218 0.000 1.106 171 S HN 0.854 nan 8.310 nan 0.000 0.629 172 T N -1.229 113.180 114.554 -0.241 0.000 2.862 172 T HA 0.729 5.079 4.350 0.001 0.000 0.276 172 T C -0.226 174.188 174.700 -0.477 0.000 0.974 172 T CA -0.564 61.409 62.100 -0.212 0.000 0.966 172 T CB 0.916 69.712 68.868 -0.121 0.000 1.072 172 T HN 0.188 nan 8.240 nan 0.000 0.538 173 Y N -0.764 119.342 120.300 -0.325 0.000 2.549 173 Y HA 0.650 5.200 4.550 0.001 0.000 0.339 173 Y C 0.530 175.960 175.900 -0.782 0.000 1.053 173 Y CA -0.846 56.969 58.100 -0.475 0.000 1.105 173 Y CB 2.568 40.751 38.460 -0.463 0.000 1.258 173 Y HN 0.767 nan 8.280 nan 0.000 0.478 174 S N 2.648 118.207 115.700 -0.236 0.000 2.599 174 S HA 0.699 5.170 4.470 0.001 0.000 0.287 174 S C -1.352 173.275 174.600 0.044 0.000 1.105 174 S CA -0.899 57.239 58.200 -0.104 0.000 0.899 174 S CB 2.017 65.172 63.200 -0.074 0.000 1.100 174 S HN 0.622 nan 8.310 nan 0.000 0.482 175 M N 2.539 122.204 119.600 0.109 0.000 2.421 175 M HA 0.483 4.963 4.480 0.001 0.000 0.287 175 M C -1.645 174.618 176.300 -0.063 0.000 1.183 175 M CA -0.453 54.735 55.300 -0.186 0.000 0.916 175 M CB 2.094 34.316 32.600 -0.631 0.000 1.701 175 M HN 0.796 nan 8.290 nan 0.000 0.470 176 S N 2.179 117.845 115.700 -0.056 0.000 2.482 176 S HA 0.703 5.174 4.470 0.001 0.000 0.303 176 S C -0.868 173.787 174.600 0.093 0.000 1.091 176 S CA -0.619 57.687 58.200 0.176 0.000 1.057 176 S CB 1.894 65.276 63.200 0.302 0.000 1.031 176 S HN 0.664 nan 8.310 nan 0.000 0.485 177 S N 1.740 117.559 115.700 0.200 0.000 2.519 177 S HA 0.680 5.151 4.470 0.001 0.000 0.309 177 S C -0.965 173.870 174.600 0.392 0.000 1.100 177 S CA -0.427 57.940 58.200 0.279 0.000 1.059 177 S CB 0.953 64.358 63.200 0.342 0.000 1.008 177 S HN 0.816 nan 8.310 nan 0.000 0.478 178 T N 5.203 119.887 114.554 0.216 0.000 2.809 178 T HA 0.432 4.783 4.350 0.001 0.000 0.284 178 T C -1.009 173.582 174.700 -0.181 0.000 0.992 178 T CA -0.421 61.708 62.100 0.048 0.000 0.957 178 T CB 1.046 69.933 68.868 0.033 0.000 0.942 178 T HN 0.525 nan 8.240 nan 0.000 0.439 179 L N 4.022 124.934 121.223 -0.518 0.000 2.265 179 L HA 0.594 4.934 4.340 0.001 0.000 0.289 179 L C -0.284 176.364 176.870 -0.371 0.000 1.033 179 L CA 0.178 54.626 54.840 -0.654 0.000 0.814 179 L CB 0.957 42.224 42.059 -1.321 0.000 1.203 179 L HN 0.534 nan 8.230 nan 0.000 0.423 180 T N 6.826 121.244 114.554 -0.225 0.000 2.758 180 T HA 0.656 5.006 4.350 0.001 0.000 0.285 180 T C -0.189 174.450 174.700 -0.101 0.000 0.981 180 T CA -0.227 61.784 62.100 -0.148 0.000 0.965 180 T CB 0.556 69.366 68.868 -0.096 0.000 0.927 180 T HN 0.484 nan 8.240 nan 0.000 0.448 181 L N 2.003 123.176 121.223 -0.083 0.000 2.279 181 L HA 0.672 5.013 4.340 0.001 0.000 0.262 181 L C 0.947 177.815 176.870 -0.003 0.000 1.019 181 L CA -1.380 53.454 54.840 -0.010 0.000 0.823 181 L CB 1.720 43.819 42.059 0.066 0.000 1.358 181 L HN 0.577 nan 8.230 nan 0.000 0.432 182 T N -3.255 111.321 114.554 0.037 0.000 2.828 182 T HA 0.149 4.499 4.350 0.001 0.000 0.290 182 T C 0.786 175.529 174.700 0.072 0.000 1.019 182 T CA -0.528 61.594 62.100 0.037 0.000 1.031 182 T CB 1.426 70.319 68.868 0.042 0.000 1.001 182 T HN 0.726 nan 8.240 nan 0.000 0.531 183 K N 0.435 120.869 120.400 0.058 0.000 2.057 183 K HA -0.178 4.143 4.320 0.001 0.000 0.207 183 K C 1.427 178.115 176.600 0.147 0.000 1.049 183 K CA 1.811 58.159 56.287 0.103 0.000 0.931 183 K CB -0.322 32.216 32.500 0.063 0.000 0.714 183 K HN 0.620 nan 8.250 nan 0.000 0.440 184 D N 0.647 121.102 120.400 0.092 0.000 2.123 184 D HA -0.191 4.450 4.640 0.001 0.000 0.196 184 D C 1.783 178.136 176.300 0.087 0.000 0.992 184 D CA 1.179 55.223 54.000 0.073 0.000 0.833 184 D CB -0.101 40.726 40.800 0.044 0.000 0.954 184 D HN 0.437 nan 8.370 nan 0.000 0.455 185 E N -0.752 119.520 120.200 0.120 0.000 2.072 185 E HA -0.213 4.138 4.350 0.001 0.000 0.191 185 E C 2.085 178.843 176.600 0.264 0.000 0.985 185 E CA 0.517 57.014 56.400 0.162 0.000 0.801 185 E CB -0.148 29.654 29.700 0.170 0.000 0.750 185 E HN 0.269 nan 8.360 nan 0.000 0.452 186 Y N 1.863 122.253 120.300 0.150 0.000 2.081 186 Y HA -0.210 4.340 4.550 0.001 0.000 0.280 186 Y C 1.456 177.491 175.900 0.224 0.000 1.163 186 Y CA 2.157 60.375 58.100 0.197 0.000 1.135 186 Y CB -0.135 38.347 38.460 0.037 0.000 0.970 186 Y HN 0.053 nan 8.280 nan 0.000 0.498 187 E N -0.157 120.067 120.200 0.041 0.000 2.485 187 E HA -0.044 4.307 4.350 0.001 0.000 0.194 187 E C 1.664 178.209 176.600 -0.092 0.000 1.098 187 E CA -0.027 56.326 56.400 -0.078 0.000 0.878 187 E CB -0.009 29.704 29.700 0.022 0.000 0.939 187 E HN 0.484 nan 8.360 nan 0.000 0.503 188 R N -0.070 120.357 120.500 -0.121 0.000 2.290 188 R HA 0.115 4.455 4.340 0.001 0.000 0.197 188 R C 0.412 176.383 176.300 -0.547 0.000 0.913 188 R CA 0.341 56.253 56.100 -0.314 0.000 1.040 188 R CB 0.501 30.574 30.300 -0.379 0.000 0.992 188 R HN 0.190 nan 8.270 nan 0.000 0.500 189 H N -1.658 117.377 119.070 -0.059 0.000 2.855 189 H HA 0.221 4.777 4.556 0.001 0.000 0.363 189 H C 0.127 175.373 175.328 -0.136 0.000 1.185 189 H CA -0.723 55.242 56.048 -0.139 0.000 1.174 189 H CB 1.983 31.587 29.762 -0.263 0.000 1.857 189 H HN -0.165 nan 8.280 nan 0.000 0.565 190 N N -0.278 118.387 118.700 -0.058 0.000 2.646 190 N HA -0.056 4.685 4.740 0.001 0.000 0.214 190 N C 0.103 175.563 175.510 -0.084 0.000 1.042 190 N CA 0.357 53.388 53.050 -0.032 0.000 0.925 190 N CB 0.633 39.103 38.487 -0.029 0.000 1.383 190 N HN 0.355 nan 8.380 nan 0.000 0.439 191 S N 0.244 115.793 115.700 -0.251 0.000 2.438 191 S HA 0.425 4.896 4.470 0.001 0.000 0.293 191 S C -1.473 172.804 174.600 -0.538 0.000 1.141 191 S CA -0.385 57.648 58.200 -0.279 0.000 1.080 191 S CB -0.185 62.903 63.200 -0.188 0.000 0.978 191 S HN 0.159 nan 8.310 nan 0.000 0.479 192 Y N 2.487 122.538 120.300 -0.415 0.000 2.350 192 Y HA 0.456 5.007 4.550 0.001 0.000 0.338 192 Y C 0.510 176.254 175.900 -0.260 0.000 0.961 192 Y CA -0.670 57.232 58.100 -0.330 0.000 1.100 192 Y CB 2.315 40.502 38.460 -0.454 0.000 1.179 192 Y HN 0.452 nan 8.280 nan 0.000 0.454 193 T N 2.455 117.046 114.554 0.062 0.000 2.881 193 T HA 0.294 4.645 4.350 0.001 0.000 0.290 193 T C -1.351 173.233 174.700 -0.193 0.000 1.000 193 T CA -0.597 61.472 62.100 -0.052 0.000 0.978 193 T CB 1.091 69.908 68.868 -0.084 0.000 0.997 193 T HN 0.756 nan 8.240 nan 0.000 0.443 194 c N 4.208 122.575 118.600 -0.388 0.000 2.264 194 c HA 0.577 5.148 4.570 0.001 0.000 0.324 194 c C -0.164 173.671 174.090 -0.424 0.000 1.267 194 c CA -0.436 55.449 56.329 -0.739 0.000 1.618 194 c CB -0.883 41.145 42.510 -0.803 0.000 2.278 194 c HN 0.911 nan 8.230 nan 0.000 0.499 195 E N 4.318 124.284 120.200 -0.390 0.000 2.145 195 E HA 0.537 4.888 4.350 0.001 0.000 0.262 195 E C -0.539 175.934 176.600 -0.212 0.000 0.883 195 E CA -0.178 56.082 56.400 -0.233 0.000 0.748 195 E CB 1.755 31.359 29.700 -0.160 0.000 1.140 195 E HN 0.840 nan 8.360 nan 0.000 0.417 196 A N 3.094 125.809 122.820 -0.176 0.000 2.260 196 A HA 0.453 4.774 4.320 0.001 0.000 0.314 196 A C -0.191 177.335 177.584 -0.098 0.000 1.257 196 A CA -0.472 51.471 52.037 -0.156 0.000 0.871 196 A CB 0.786 19.677 19.000 -0.182 0.000 1.166 196 A HN 0.448 nan 8.150 nan 0.000 0.522 197 T N 3.369 117.881 114.554 -0.070 0.000 2.770 197 T HA 0.491 4.842 4.350 0.001 0.000 0.283 197 T C -0.584 174.129 174.700 0.022 0.000 0.988 197 T CA -0.079 62.007 62.100 -0.024 0.000 0.957 197 T CB 0.319 69.171 68.868 -0.026 0.000 0.930 197 T HN 0.724 nan 8.240 nan 0.000 0.443 198 H N 1.847 120.866 119.070 -0.086 0.000 2.851 198 H HA 0.300 4.857 4.556 0.001 0.000 0.372 198 H C 0.904 176.214 175.328 -0.030 0.000 1.158 198 H CA -0.727 55.272 56.048 -0.082 0.000 1.159 198 H CB 1.866 31.555 29.762 -0.123 0.000 1.757 198 H HN 0.624 nan 8.280 nan 0.000 0.546 199 K N 1.195 121.257 120.400 -0.564 0.000 2.242 199 K HA -0.174 4.146 4.320 0.001 0.000 0.206 199 K C 1.190 177.698 176.600 -0.153 0.000 1.045 199 K CA 2.368 58.449 56.287 -0.342 0.000 0.930 199 K CB -0.068 32.194 32.500 -0.397 0.000 0.726 199 K HN 0.634 nan 8.250 nan 0.000 0.462 200 T N -2.517 112.005 114.554 -0.053 0.000 3.160 200 T HA 0.058 4.409 4.350 0.001 0.000 0.257 200 T C 0.572 175.313 174.700 0.070 0.000 1.147 200 T CA 0.185 62.342 62.100 0.096 0.000 1.064 200 T CB 0.185 69.210 68.868 0.261 0.000 0.949 200 T HN 0.110 nan 8.240 nan 0.000 0.526 201 S N -0.008 115.717 115.700 0.042 0.000 2.542 201 S HA 0.425 4.896 4.470 0.001 0.000 0.276 201 S C 0.867 175.471 174.600 0.007 0.000 1.148 201 S CA -0.063 58.153 58.200 0.027 0.000 0.886 201 S CB 1.425 64.646 63.200 0.035 0.000 1.109 201 S HN 0.345 nan 8.310 nan 0.000 0.458 202 T N 0.349 114.903 114.554 0.001 0.000 3.023 202 T HA 0.148 4.499 4.350 0.001 0.000 0.266 202 T C 0.914 175.609 174.700 -0.008 0.000 1.093 202 T CA 0.851 62.947 62.100 -0.006 0.000 1.129 202 T CB -0.462 68.402 68.868 -0.006 0.000 0.899 202 T HN 0.866 nan 8.240 nan 0.000 0.491 203 S N 2.105 117.802 115.700 -0.005 0.000 2.508 203 S HA 0.626 5.097 4.470 0.001 0.000 0.284 203 S C -3.046 171.546 174.600 -0.014 0.000 1.192 203 S CA -1.667 56.526 58.200 -0.011 0.000 1.070 203 S CB 1.176 64.370 63.200 -0.010 0.000 1.004 203 S HN 0.051 nan 8.310 nan 0.000 0.493 204 P HA 0.236 nan 4.420 nan 0.000 0.271 204 P C -0.511 176.763 177.300 -0.044 0.000 1.218 204 P CA -0.536 62.541 63.100 -0.039 0.000 0.780 204 P CB 0.300 31.968 31.700 -0.054 0.000 0.901 205 I N 2.684 123.221 120.570 -0.054 0.000 2.396 205 I HA 0.099 4.269 4.170 0.001 0.000 0.289 205 I C 0.072 176.138 176.117 -0.085 0.000 1.056 205 I CA -0.106 61.158 61.300 -0.059 0.000 1.365 205 I CB 0.203 38.166 38.000 -0.060 0.000 1.407 205 I HN 0.028 nan 8.210 nan 0.000 0.509 206 V N 7.854 127.724 119.914 -0.074 0.000 2.417 206 V HA 0.438 4.558 4.120 0.001 0.000 0.291 206 V C 0.144 176.189 176.094 -0.081 0.000 1.024 206 V CA -0.797 61.449 62.300 -0.090 0.000 0.861 206 V CB 1.905 33.684 31.823 -0.073 0.000 0.985 206 V HN 0.557 nan 8.190 nan 0.000 0.436 207 K N 2.550 122.887 120.400 -0.105 0.000 2.378 207 K HA 0.801 5.121 4.320 0.001 0.000 0.252 207 K C -0.606 175.961 176.600 -0.056 0.000 0.931 207 K CA -0.331 55.910 56.287 -0.077 0.000 0.794 207 K CB 2.179 34.620 32.500 -0.098 0.000 1.181 207 K HN 0.703 nan 8.250 nan 0.000 0.425 208 S N 1.942 117.644 115.700 0.004 0.000 2.638 208 S HA 0.858 5.329 4.470 0.001 0.000 0.274 208 S C -1.809 172.882 174.600 0.152 0.000 1.157 208 S CA -0.754 57.457 58.200 0.018 0.000 0.826 208 S CB 0.766 63.942 63.200 -0.040 0.000 1.139 208 S HN 0.449 nan 8.310 nan 0.000 0.474 209 F N 0.543 120.547 119.950 0.090 0.000 2.654 209 F HA 0.685 5.213 4.527 0.001 0.000 0.308 209 F C -1.263 174.620 175.800 0.139 0.000 1.108 209 F CA -1.036 57.020 58.000 0.093 0.000 0.957 209 F CB 0.957 40.010 39.000 0.088 0.000 1.309 209 F HN 0.373 nan 8.300 nan 0.000 0.446 210 N N 2.328 121.213 118.700 0.307 0.000 2.425 210 N HA 0.284 5.025 4.740 0.001 0.000 0.268 210 N C 0.684 176.411 175.510 0.361 0.000 0.991 210 N CA -0.635 52.542 53.050 0.212 0.000 0.931 210 N CB 2.154 40.709 38.487 0.114 0.000 1.130 210 N HN 0.869 nan 8.380 nan 0.000 0.493 211 R N 2.352 123.056 120.500 0.340 0.000 2.127 211 R HA -0.177 4.164 4.340 0.001 0.000 0.238 211 R C 0.981 177.385 176.300 0.173 0.000 1.134 211 R CA 1.712 58.002 56.100 0.317 0.000 0.975 211 R CB 0.065 30.434 30.300 0.115 0.000 0.865 211 R HN 0.572 nan 8.270 nan 0.000 0.447 212 N N 0.701 119.471 118.700 0.117 0.000 2.453 212 N HA -0.151 4.590 4.740 0.001 0.000 0.183 212 N C 0.052 175.608 175.510 0.077 0.000 1.041 212 N CA 1.096 54.190 53.050 0.073 0.000 0.900 212 N CB -0.041 38.473 38.487 0.045 0.000 0.961 212 N HN 0.563 nan 8.380 nan 0.000 0.443 213 E N 0.000 120.263 120.200 0.105 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.451 56.400 0.084 0.000 0.976 213 E CB 0.000 29.745 29.700 0.076 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440