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 3it6_1_A DATA FIRST_RESID 7 DATA SEQUENCE TTRLLRAQGV TAPAGFRAAG VAAGIKASGA LDLALVFNEG PDYAAAGVFT DATA SEQUENCE RNQVKAAPVL WTQQVLTTGR LRAVILNSGG ANACTGPAGF ADTHATAEAV DATA SEQUENCE AAALSDWGTE TGAIEVAVCS TGLIGDRLPM DKLLAGVAHV VHEMHGGLVG DATA SEQUENCE GDEAAHAIMT TDNVPKQVAL HHHDNWTVGG MAKGAGMLAP SLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.668 174.700 -0.053 0.000 1.109 7 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 7 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 8 T N 4.038 118.560 114.554 -0.053 0.000 2.851 8 T HA 0.572 4.973 4.350 0.084 0.000 0.298 8 T C 0.339 175.001 174.700 -0.062 0.000 0.977 8 T CA 0.053 62.088 62.100 -0.109 0.000 1.126 8 T CB 0.224 68.983 68.868 -0.182 0.000 0.916 8 T HN 0.617 nan 8.240 nan 0.000 0.529 9 R N 2.233 122.712 120.500 -0.035 0.000 2.628 9 R HA 0.599 4.989 4.340 0.084 0.000 0.288 9 R C -1.431 174.879 176.300 0.015 0.000 0.980 9 R CA -1.040 55.061 56.100 0.003 0.000 0.891 9 R CB 1.652 31.969 30.300 0.028 0.000 1.188 9 R HN 0.360 nan 8.270 nan 0.000 0.450 10 L N 3.921 125.145 121.223 0.001 0.000 2.287 10 L HA 0.514 4.904 4.340 0.084 0.000 0.287 10 L C -1.555 175.318 176.870 0.006 0.000 1.022 10 L CA -0.278 54.554 54.840 -0.012 0.000 0.814 10 L CB 1.053 43.099 42.059 -0.021 0.000 1.217 10 L HN 0.561 nan 8.230 nan 0.000 0.420 11 L N 5.627 126.855 121.223 0.009 0.000 2.409 11 L HA 0.597 4.987 4.340 0.084 0.000 0.272 11 L C 0.127 177.000 176.870 0.007 0.000 0.980 11 L CA -0.748 54.109 54.840 0.028 0.000 0.826 11 L CB 1.898 44.008 42.059 0.086 0.000 1.268 11 L HN 0.620 nan 8.230 nan 0.000 0.407 12 R N 2.107 122.610 120.500 0.004 0.000 2.668 12 R HA 0.545 4.935 4.340 0.084 0.000 0.268 12 R C 0.955 177.260 176.300 0.009 0.000 1.232 12 R CA 0.130 56.228 56.100 -0.003 0.000 1.166 12 R CB 0.173 30.469 30.300 -0.007 0.000 1.179 12 R HN 0.834 nan 8.270 nan 0.000 0.606 13 A N -0.189 122.634 122.820 0.005 0.000 2.861 13 A HA -0.247 4.124 4.320 0.084 0.000 0.261 13 A C -0.115 177.483 177.584 0.023 0.000 1.351 13 A CA 1.500 53.547 52.037 0.016 0.000 0.904 13 A CB -1.593 17.421 19.000 0.023 0.000 1.076 13 A HN 0.657 nan 8.150 nan 0.000 0.729 14 Q N -2.327 117.481 119.800 0.012 0.000 2.379 14 Q HA 0.595 4.985 4.340 0.084 0.000 0.278 14 Q C 0.425 176.412 176.000 -0.022 0.000 1.068 14 Q CA -0.126 55.685 55.803 0.015 0.000 0.816 14 Q CB 2.330 31.097 28.738 0.048 0.000 1.387 14 Q HN 0.875 nan 8.270 nan 0.000 0.413 15 G N -0.543 108.239 108.800 -0.030 0.000 3.265 15 G HA2 0.335 4.346 3.960 0.084 0.000 0.171 15 G HA3 0.335 4.346 3.960 0.084 0.000 0.171 15 G C 0.470 175.318 174.900 -0.086 0.000 1.110 15 G CA 0.132 45.197 45.100 -0.059 0.000 0.855 15 G HN 0.513 nan 8.290 nan 0.000 0.658 16 V N -0.462 119.392 119.914 -0.100 0.000 3.041 16 V HA 0.099 4.269 4.120 0.084 0.000 0.260 16 V C 2.091 178.107 176.094 -0.130 0.000 1.105 16 V CA 2.331 64.531 62.300 -0.167 0.000 1.125 16 V CB -0.769 30.953 31.823 -0.169 0.000 0.730 16 V HN 0.795 nan 8.190 nan 0.000 0.479 17 T N -3.135 111.397 114.554 -0.037 0.000 3.163 17 T HA 0.541 4.941 4.350 0.084 0.000 0.252 17 T C 1.577 176.316 174.700 0.066 0.000 1.056 17 T CA 0.574 62.699 62.100 0.041 0.000 0.947 17 T CB 0.560 69.437 68.868 0.016 0.000 1.016 17 T HN 0.615 nan 8.240 nan 0.000 0.554 18 A N 2.498 125.340 122.820 0.037 0.000 1.872 18 A HA 0.289 4.659 4.320 0.084 0.000 0.214 18 A C -1.284 176.372 177.584 0.121 0.000 1.187 18 A CA 0.185 52.272 52.037 0.083 0.000 0.614 18 A CB -1.373 17.641 19.000 0.024 0.000 0.826 18 A HN 0.505 nan 8.150 nan 0.000 0.442 19 P HA 0.409 nan 4.420 nan 0.000 0.274 19 P C -0.459 176.994 177.300 0.255 0.000 1.231 19 P CA -0.121 63.083 63.100 0.173 0.000 0.790 19 P CB 0.804 32.600 31.700 0.159 0.000 0.951 20 A N 1.581 124.527 122.820 0.210 0.000 2.388 20 A HA 0.524 4.895 4.320 0.084 0.000 0.257 20 A C 1.202 178.850 177.584 0.106 0.000 1.095 20 A CA 0.425 52.553 52.037 0.151 0.000 0.791 20 A CB -0.924 18.134 19.000 0.096 0.000 1.029 20 A HN 0.876 nan 8.150 nan 0.000 0.489 21 G N -0.265 108.533 108.800 -0.004 0.000 2.138 21 G HA2 -0.112 3.899 3.960 0.084 0.000 0.193 21 G HA3 -0.112 3.899 3.960 0.084 0.000 0.193 21 G C -0.353 174.189 174.900 -0.597 0.000 0.998 21 G CA 0.081 45.005 45.100 -0.293 0.000 0.668 21 G HN 0.769 nan 8.290 nan 0.000 0.516 22 F N 0.016 119.972 119.950 0.010 0.000 2.561 22 F HA 0.721 5.297 4.527 0.082 0.000 0.313 22 F C 0.482 176.325 175.800 0.073 0.000 1.126 22 F CA -0.897 57.113 58.000 0.017 0.000 0.918 22 F CB 1.773 40.770 39.000 -0.005 0.000 1.199 22 F HN -0.003 nan 8.300 nan 0.000 0.444 23 R N 1.610 122.297 120.500 0.311 0.000 2.832 23 R HA 0.969 5.359 4.340 0.084 0.000 0.271 23 R C -1.150 175.240 176.300 0.150 0.000 0.996 23 R CA -1.275 54.952 56.100 0.211 0.000 0.977 23 R CB 2.252 32.695 30.300 0.238 0.000 1.168 23 R HN 0.743 nan 8.270 nan 0.000 0.482 24 A N 0.617 123.440 122.820 0.006 0.000 2.594 24 A HA 0.870 5.241 4.320 0.084 0.000 0.295 24 A C -1.744 175.790 177.584 -0.084 0.000 1.071 24 A CA -0.442 51.581 52.037 -0.023 0.000 0.685 24 A CB 2.086 21.072 19.000 -0.023 0.000 1.285 24 A HN 0.774 nan 8.150 nan 0.000 0.405 25 A N -0.398 122.388 122.820 -0.056 0.000 2.610 25 A HA 0.932 5.302 4.320 0.084 0.000 0.291 25 A C -0.334 177.224 177.584 -0.043 0.000 1.086 25 A CA -0.113 51.893 52.037 -0.052 0.000 0.677 25 A CB 1.312 20.276 19.000 -0.061 0.000 1.278 25 A HN 2.402 nan 8.150 nan 0.000 0.414 26 G N -0.350 108.428 108.800 -0.038 0.000 2.719 26 G HA2 0.734 4.744 3.960 0.084 0.000 0.298 26 G HA3 0.734 4.744 3.960 0.084 0.000 0.298 26 G C -0.798 174.072 174.900 -0.050 0.000 1.433 26 G CA 0.121 45.205 45.100 -0.027 0.000 1.034 26 G HN 2.008 nan 8.290 nan 0.000 0.517 27 V N -0.406 119.477 119.914 -0.052 0.000 3.001 27 V HA 0.941 5.111 4.120 0.084 0.000 0.314 27 V C 0.235 176.344 176.094 0.024 0.000 1.099 27 V CA -1.099 61.176 62.300 -0.042 0.000 0.989 27 V CB 1.690 33.433 31.823 -0.132 0.000 1.040 27 V HN 1.492 nan 8.190 nan 0.000 0.434 28 A N 2.078 124.933 122.820 0.058 0.000 2.302 28 A HA 0.803 5.173 4.320 0.084 0.000 0.295 28 A C 0.920 178.549 177.584 0.074 0.000 1.235 28 A CA 0.082 52.152 52.037 0.056 0.000 0.876 28 A CB 0.734 19.762 19.000 0.046 0.000 1.133 28 A HN 2.007 nan 8.150 nan 0.000 0.533 29 A N 2.068 124.920 122.820 0.053 0.000 2.252 29 A HA 0.489 4.860 4.320 0.084 0.000 0.213 29 A C 1.581 179.182 177.584 0.028 0.000 1.188 29 A CA 0.964 53.031 52.037 0.049 0.000 0.863 29 A CB -0.313 18.711 19.000 0.039 0.000 0.893 29 A HN 2.434 nan 8.150 nan 0.000 0.495 30 G N -0.317 108.497 108.800 0.023 0.000 2.157 30 G HA2 -0.257 3.753 3.960 0.084 0.000 0.239 30 G HA3 -0.257 3.753 3.960 0.084 0.000 0.239 30 G C 0.852 175.758 174.900 0.010 0.000 0.982 30 G CA 0.407 45.515 45.100 0.014 0.000 0.650 30 G HN 0.406 nan 8.290 nan 0.000 0.527 31 I N -0.086 120.490 120.570 0.011 0.000 2.315 31 I HA 0.008 4.229 4.170 0.084 0.000 0.248 31 I C 1.584 177.706 176.117 0.008 0.000 1.117 31 I CA 1.169 62.474 61.300 0.007 0.000 1.404 31 I CB -0.147 37.857 38.000 0.006 0.000 1.071 31 I HN 0.095 nan 8.210 nan 0.000 0.419 32 K N 1.155 121.561 120.400 0.012 0.000 2.248 32 K HA 0.360 4.730 4.320 0.084 0.000 0.281 32 K C 0.984 177.590 176.600 0.011 0.000 1.054 32 K CA -0.128 56.166 56.287 0.012 0.000 0.903 32 K CB 1.600 34.110 32.500 0.015 0.000 1.077 32 K HN 0.036 nan 8.250 nan 0.000 0.474 33 A N 2.272 125.097 122.820 0.009 0.000 2.032 33 A HA -0.198 4.172 4.320 0.084 0.000 0.221 33 A C 1.958 179.547 177.584 0.008 0.000 1.165 33 A CA 2.231 54.272 52.037 0.008 0.000 0.645 33 A CB -0.513 18.491 19.000 0.006 0.000 0.807 33 A HN 0.788 nan 8.150 nan 0.000 0.453 34 S N -1.771 113.936 115.700 0.010 0.000 2.481 34 S HA 0.275 4.795 4.470 0.084 0.000 0.231 34 S C 1.620 176.227 174.600 0.012 0.000 0.996 34 S CA 1.149 59.356 58.200 0.011 0.000 0.942 34 S CB -0.673 62.535 63.200 0.013 0.000 0.768 34 S HN 1.961 nan 8.310 nan 0.000 0.520 35 G N 1.054 109.862 108.800 0.013 0.000 2.155 35 G HA2 -0.129 3.882 3.960 0.084 0.000 0.257 35 G HA3 -0.129 3.882 3.960 0.084 0.000 0.257 35 G C 0.265 175.176 174.900 0.018 0.000 0.983 35 G CA 0.182 45.291 45.100 0.015 0.000 0.676 35 G HN 1.212 nan 8.290 nan 0.000 0.528 36 A N -0.386 122.446 122.820 0.020 0.000 2.296 36 A HA 0.746 5.116 4.320 0.084 0.000 0.264 36 A C 0.992 178.592 177.584 0.028 0.000 1.097 36 A CA -0.336 51.715 52.037 0.023 0.000 0.811 36 A CB 0.350 19.368 19.000 0.029 0.000 1.072 36 A HN 0.921 nan 8.150 nan 0.000 0.495 37 L N 0.477 121.719 121.223 0.032 0.000 2.514 37 L HA 0.133 4.523 4.340 0.084 0.000 0.280 37 L C 0.271 177.162 176.870 0.035 0.000 1.223 37 L CA 0.509 55.369 54.840 0.034 0.000 0.864 37 L CB 0.117 42.201 42.059 0.042 0.000 1.118 37 L HN 0.988 nan 8.230 nan 0.000 0.494 38 D N 0.931 121.347 120.400 0.027 0.000 2.475 38 D HA 0.145 4.836 4.640 0.084 0.000 0.306 38 D C -0.456 175.852 176.300 0.013 0.000 1.304 38 D CA -0.266 53.746 54.000 0.021 0.000 0.862 38 D CB 0.192 41.003 40.800 0.019 0.000 1.306 38 D HN 0.193 nan 8.370 nan 0.000 0.494 39 L N 1.447 122.676 121.223 0.010 0.000 2.376 39 L HA 0.833 5.223 4.340 0.084 0.000 0.275 39 L C -1.433 175.432 176.870 -0.009 0.000 0.987 39 L CA -0.772 54.068 54.840 -0.000 0.000 0.828 39 L CB 1.739 43.797 42.059 -0.000 0.000 1.249 39 L HN 0.185 nan 8.230 nan 0.000 0.409 40 A N 4.673 127.488 122.820 -0.007 0.000 2.350 40 A HA 0.823 5.194 4.320 0.084 0.000 0.324 40 A C -1.738 175.839 177.584 -0.011 0.000 1.118 40 A CA -0.520 51.511 52.037 -0.010 0.000 0.783 40 A CB 1.472 20.471 19.000 -0.001 0.000 1.236 40 A HN 0.695 nan 8.150 nan 0.000 0.457 41 L N 2.679 123.892 121.223 -0.017 0.000 2.385 41 L HA 0.748 5.138 4.340 0.084 0.000 0.273 41 L C -1.228 175.660 176.870 0.029 0.000 0.990 41 L CA -0.354 54.484 54.840 -0.004 0.000 0.821 41 L CB 2.101 44.132 42.059 -0.046 0.000 1.279 41 L HN 0.436 nan 8.230 nan 0.000 0.412 42 V N 5.256 125.216 119.914 0.077 0.000 2.495 42 V HA 0.515 4.685 4.120 0.084 0.000 0.298 42 V C -1.003 175.240 176.094 0.248 0.000 1.031 42 V CA -0.487 61.893 62.300 0.134 0.000 0.871 42 V CB 1.513 33.384 31.823 0.079 0.000 0.988 42 V HN 0.639 nan 8.190 nan 0.000 0.432 43 F N 4.587 124.611 119.950 0.124 0.000 2.539 43 F HA 0.560 5.139 4.527 0.087 0.000 0.318 43 F C -0.253 175.634 175.800 0.145 0.000 1.135 43 F CA -0.727 57.328 58.000 0.091 0.000 0.915 43 F CB 1.663 40.636 39.000 -0.045 0.000 1.176 43 F HN 0.462 nan 8.300 nan 0.000 0.440 44 N N 4.792 123.156 118.700 -0.560 0.000 2.406 44 N HA 0.097 4.888 4.740 0.084 0.000 0.251 44 N C 0.601 175.513 175.510 -0.997 0.000 1.069 44 N CA 0.275 52.879 53.050 -0.743 0.000 0.947 44 N CB 0.860 39.163 38.487 -0.307 0.000 1.111 44 N HN 0.854 nan 8.380 nan 0.000 0.497 45 E N 1.964 121.693 120.200 -0.784 0.000 2.338 45 E HA 0.054 4.455 4.350 0.084 0.000 0.197 45 E C 0.836 177.282 176.600 -0.256 0.000 1.007 45 E CA 0.542 56.719 56.400 -0.371 0.000 0.849 45 E CB 0.021 29.664 29.700 -0.095 0.000 0.774 45 E HN 0.878 nan 8.360 nan 0.000 0.506 46 G N 0.452 108.924 108.800 -0.548 0.000 2.610 46 G HA2 -0.188 3.822 3.960 0.084 0.000 0.304 46 G HA3 -0.188 3.822 3.960 0.084 0.000 0.304 46 G C -2.020 172.610 174.900 -0.449 0.000 1.309 46 G CA -0.317 44.361 45.100 -0.704 0.000 0.906 46 G HN 0.024 nan 8.290 nan 0.000 0.521 47 P HA 0.150 nan 4.420 nan 0.000 0.225 47 P C 0.031 177.035 177.300 -0.493 0.000 1.156 47 P CA 1.063 63.977 63.100 -0.310 0.000 0.787 47 P CB 0.069 31.676 31.700 -0.155 0.000 0.802 48 D N -0.586 119.469 120.400 -0.575 0.000 2.277 48 D HA 0.217 4.907 4.640 0.084 0.000 0.250 48 D C -0.111 175.666 176.300 -0.871 0.000 1.032 48 D CA -0.270 53.424 54.000 -0.511 0.000 0.947 48 D CB 0.748 41.393 40.800 -0.258 0.000 1.159 48 D HN 0.073 nan 8.370 nan 0.000 0.460 49 Y N -0.665 119.589 120.300 -0.076 0.000 2.768 49 Y HA 0.369 4.968 4.550 0.083 0.000 0.249 49 Y C 0.475 176.358 175.900 -0.027 0.000 1.146 49 Y CA -0.739 57.322 58.100 -0.065 0.000 1.171 49 Y CB 0.248 38.668 38.460 -0.066 0.000 1.249 49 Y HN 0.353 nan 8.280 nan 0.000 0.567 50 A N 1.394 124.242 122.820 0.046 0.000 2.511 50 A HA 0.668 5.038 4.320 0.084 0.000 0.242 50 A C 0.380 177.992 177.584 0.047 0.000 1.069 50 A CA 0.690 52.748 52.037 0.034 0.000 0.763 50 A CB -0.067 18.928 19.000 -0.009 0.000 1.001 50 A HN 0.440 nan 8.150 nan 0.000 0.498 51 A N 0.898 123.742 122.820 0.041 0.000 2.587 51 A HA 0.905 5.276 4.320 0.084 0.000 0.293 51 A C -0.357 177.239 177.584 0.020 0.000 1.087 51 A CA 0.018 52.079 52.037 0.040 0.000 0.692 51 A CB 1.338 20.376 19.000 0.065 0.000 1.291 51 A HN 2.519 nan 8.150 nan 0.000 0.407 52 A N -0.319 122.504 122.820 0.005 0.000 2.556 52 A HA 0.958 5.328 4.320 0.084 0.000 0.294 52 A C -0.206 177.354 177.584 -0.039 0.000 1.091 52 A CA -0.149 51.884 52.037 -0.007 0.000 0.704 52 A CB 1.748 20.732 19.000 -0.026 0.000 1.300 52 A HN 2.341 nan 8.150 nan 0.000 0.406 53 G N -0.468 108.300 108.800 -0.052 0.000 2.682 53 G HA2 0.730 4.740 3.960 0.084 0.000 0.300 53 G HA3 0.730 4.740 3.960 0.084 0.000 0.300 53 G C -0.945 173.697 174.900 -0.430 0.000 1.391 53 G CA 0.067 45.008 45.100 -0.266 0.000 0.990 53 G HN 1.938 nan 8.290 nan 0.000 0.501 54 V N -0.977 118.486 119.914 -0.753 0.000 2.823 54 V HA 0.958 5.128 4.120 0.084 0.000 0.312 54 V C -1.073 174.473 176.094 -0.915 0.000 1.072 54 V CA -1.330 60.617 62.300 -0.588 0.000 0.937 54 V CB 1.414 33.098 31.823 -0.232 0.000 1.013 54 V HN 0.580 nan 8.190 nan 0.000 0.430 55 F N -0.203 119.752 119.950 0.008 0.000 2.629 55 F HA 0.669 5.245 4.527 0.082 0.000 0.316 55 F C 0.649 176.458 175.800 0.013 0.000 1.081 55 F CA -0.851 57.158 58.000 0.015 0.000 0.954 55 F CB 1.913 40.926 39.000 0.022 0.000 1.337 55 F HN 0.680 nan 8.300 nan 0.000 0.474 56 T N 0.732 115.416 114.554 0.217 0.000 2.933 56 T HA 0.068 4.469 4.350 0.084 0.000 0.306 56 T C 1.059 175.826 174.700 0.112 0.000 1.045 56 T CA 0.237 62.411 62.100 0.123 0.000 1.143 56 T CB 0.284 69.213 68.868 0.101 0.000 1.003 56 T HN 0.619 nan 8.240 nan 0.000 0.540 57 R N 3.035 123.580 120.500 0.074 0.000 2.310 57 R HA 0.116 4.506 4.340 0.084 0.000 0.202 57 R C 0.901 177.228 176.300 0.045 0.000 0.933 57 R CA -0.369 55.766 56.100 0.058 0.000 1.054 57 R CB 0.004 30.331 30.300 0.044 0.000 0.985 57 R HN 0.528 nan 8.270 nan 0.000 0.489 58 N N 2.040 120.768 118.700 0.046 0.000 2.293 58 N HA -0.128 4.662 4.740 0.084 0.000 0.253 58 N C 0.505 176.035 175.510 0.034 0.000 1.248 58 N CA 0.759 53.831 53.050 0.037 0.000 0.845 58 N CB 0.859 39.370 38.487 0.040 0.000 1.073 58 N HN 0.257 nan 8.380 nan 0.000 0.464 59 Q N 1.155 120.970 119.800 0.025 0.000 2.311 59 Q HA 0.048 4.439 4.340 0.084 0.000 0.203 59 Q C -0.110 175.902 176.000 0.020 0.000 0.954 59 Q CA 0.591 56.406 55.803 0.020 0.000 0.885 59 Q CB 0.483 29.229 28.738 0.014 0.000 0.963 59 Q HN 0.383 nan 8.270 nan 0.000 0.471 60 V N 2.532 122.461 119.914 0.024 0.000 2.339 60 V HA 0.146 4.316 4.120 0.084 0.000 0.261 60 V C -0.260 175.856 176.094 0.037 0.000 1.058 60 V CA -0.058 62.259 62.300 0.027 0.000 0.897 60 V CB 0.706 32.544 31.823 0.025 0.000 1.052 60 V HN 0.067 nan 8.190 nan 0.000 0.480 61 K N 3.698 124.121 120.400 0.039 0.000 2.235 61 K HA 0.732 5.102 4.320 0.084 0.000 0.266 61 K C 0.267 176.906 176.600 0.065 0.000 0.980 61 K CA -0.377 55.941 56.287 0.051 0.000 0.849 61 K CB 1.995 34.519 32.500 0.040 0.000 1.098 61 K HN 0.744 nan 8.250 nan 0.000 0.445 62 A N 2.162 125.025 122.820 0.073 0.000 2.520 62 A HA 0.221 4.591 4.320 0.084 0.000 0.235 62 A C 1.414 179.067 177.584 0.115 0.000 1.065 62 A CA 0.640 52.725 52.037 0.082 0.000 0.764 62 A CB 0.145 19.188 19.000 0.071 0.000 1.002 62 A HN 0.958 nan 8.150 nan 0.000 0.502 63 A N 3.189 126.090 122.820 0.136 0.000 1.903 63 A HA -0.128 4.243 4.320 0.084 0.000 0.219 63 A C 0.135 177.813 177.584 0.157 0.000 1.191 63 A CA 2.144 54.309 52.037 0.213 0.000 0.638 63 A CB -1.686 17.409 19.000 0.158 0.000 0.823 63 A HN 0.701 nan 8.150 nan 0.000 0.451 64 P HA -0.115 nan 4.420 nan 0.000 0.215 64 P C 1.673 179.065 177.300 0.154 0.000 1.153 64 P CA 1.569 64.723 63.100 0.090 0.000 0.853 64 P CB -0.325 31.411 31.700 0.059 0.000 0.788 65 V N 0.262 120.249 119.914 0.122 0.000 2.343 65 V HA -0.222 3.948 4.120 0.084 0.000 0.247 65 V C 2.810 178.856 176.094 -0.079 0.000 1.051 65 V CA 1.614 63.944 62.300 0.051 0.000 1.036 65 V CB -1.275 30.598 31.823 0.082 0.000 0.654 65 V HN 0.009 nan 8.190 nan 0.000 0.451 66 L N -0.972 120.294 121.223 0.071 0.000 2.046 66 L HA -0.219 4.171 4.340 0.084 0.000 0.208 66 L C 2.436 179.435 176.870 0.215 0.000 1.077 66 L CA 2.091 57.002 54.840 0.119 0.000 0.747 66 L CB -0.629 41.577 42.059 0.245 0.000 0.896 66 L HN 0.576 nan 8.230 nan 0.000 0.432 67 W N 1.277 122.664 121.300 0.144 0.000 2.354 67 W HA -0.208 4.504 4.660 0.087 0.000 0.315 67 W C 2.199 178.695 176.519 -0.038 0.000 1.206 67 W CA 2.085 59.463 57.345 0.055 0.000 1.290 67 W CB -0.428 28.915 29.460 -0.194 0.000 1.152 67 W HN 0.103 nan 8.180 nan 0.000 0.489 68 T N 1.572 116.162 114.554 0.060 0.000 2.833 68 T HA -0.242 4.158 4.350 0.084 0.000 0.269 68 T C 1.771 176.312 174.700 -0.265 0.000 1.054 68 T CA 1.819 63.907 62.100 -0.019 0.000 1.135 68 T CB -0.376 68.645 68.868 0.255 0.000 0.869 68 T HN 0.303 nan 8.240 nan 0.000 0.466 69 Q N 0.760 120.204 119.800 -0.592 0.000 2.084 69 Q HA -0.168 4.223 4.340 0.084 0.000 0.202 69 Q C 2.556 178.386 176.000 -0.283 0.000 0.978 69 Q CA 1.382 56.818 55.803 -0.611 0.000 0.844 69 Q CB -0.192 28.170 28.738 -0.626 0.000 0.898 69 Q HN 0.656 nan 8.270 nan 0.000 0.426 70 Q N -0.185 119.450 119.800 -0.275 0.000 2.046 70 Q HA -0.112 4.279 4.340 0.084 0.000 0.200 70 Q C 2.268 178.097 176.000 -0.285 0.000 0.975 70 Q CA 1.348 57.000 55.803 -0.251 0.000 0.836 70 Q CB -0.134 28.444 28.738 -0.266 0.000 0.896 70 Q HN 0.154 nan 8.270 nan 0.000 0.428 71 V N 1.223 120.885 119.914 -0.420 0.000 2.324 71 V HA -0.243 3.927 4.120 0.084 0.000 0.250 71 V C 2.019 178.028 176.094 -0.142 0.000 1.060 71 V CA 1.341 63.434 62.300 -0.346 0.000 1.042 71 V CB -0.387 31.194 31.823 -0.404 0.000 0.650 71 V HN 0.421 nan 8.190 nan 0.000 0.450 72 L N 0.947 122.130 121.223 -0.068 0.000 2.551 72 L HA -0.060 4.331 4.340 0.084 0.000 0.228 72 L C 2.645 179.518 176.870 0.005 0.000 1.153 72 L CA 2.151 57.007 54.840 0.027 0.000 0.851 72 L CB -1.537 40.621 42.059 0.164 0.000 0.959 72 L HN 0.685 nan 8.230 nan 0.000 0.451 73 T N -4.390 110.140 114.554 -0.039 0.000 2.962 73 T HA -0.147 4.253 4.350 0.084 0.000 0.270 73 T C 1.764 176.447 174.700 -0.028 0.000 1.088 73 T CA 1.404 63.485 62.100 -0.032 0.000 1.127 73 T CB -0.589 68.248 68.868 -0.052 0.000 0.883 73 T HN 0.430 nan 8.240 nan 0.000 0.493 74 T N -1.615 112.918 114.554 -0.036 0.000 3.055 74 T HA 0.312 4.712 4.350 0.084 0.000 0.265 74 T C 2.022 176.719 174.700 -0.005 0.000 1.111 74 T CA 0.696 62.781 62.100 -0.025 0.000 1.118 74 T CB -0.951 67.896 68.868 -0.036 0.000 0.909 74 T HN 0.941 nan 8.240 nan 0.000 0.501 75 G N 1.348 110.151 108.800 0.005 0.000 2.203 75 G HA2 -0.306 3.705 3.960 0.084 0.000 0.263 75 G HA3 -0.306 3.705 3.960 0.084 0.000 0.263 75 G C 0.050 174.969 174.900 0.031 0.000 1.012 75 G CA 0.370 45.480 45.100 0.018 0.000 0.749 75 G HN 0.825 nan 8.290 nan 0.000 0.512 76 R N -0.696 119.822 120.500 0.030 0.000 2.513 76 R HA 0.754 5.144 4.340 0.084 0.000 0.301 76 R C -0.805 175.524 176.300 0.048 0.000 0.968 76 R CA -0.769 55.359 56.100 0.047 0.000 0.872 76 R CB 0.915 31.228 30.300 0.021 0.000 1.177 76 R HN 0.176 nan 8.270 nan 0.000 0.444 77 L N 3.734 125.010 121.223 0.089 0.000 2.431 77 L HA 0.479 4.869 4.340 0.084 0.000 0.266 77 L C 0.796 177.729 176.870 0.105 0.000 0.978 77 L CA -0.599 54.294 54.840 0.087 0.000 0.822 77 L CB 2.430 44.555 42.059 0.109 0.000 1.310 77 L HN 0.658 nan 8.230 nan 0.000 0.409 78 R N 1.631 122.149 120.500 0.031 0.000 2.195 78 R HA 0.462 4.852 4.340 0.084 0.000 0.197 78 R C 0.061 176.404 176.300 0.072 0.000 0.990 78 R CA 0.634 56.730 56.100 -0.005 0.000 1.048 78 R CB 0.805 31.028 30.300 -0.128 0.000 0.997 78 R HN 0.710 nan 8.270 nan 0.000 0.502 79 A N 0.064 122.962 122.820 0.130 0.000 2.594 79 A HA 0.564 4.934 4.320 0.084 0.000 0.295 79 A C -1.538 176.131 177.584 0.142 0.000 1.071 79 A CA -0.604 51.539 52.037 0.176 0.000 0.685 79 A CB 2.119 21.253 19.000 0.223 0.000 1.285 79 A HN -0.029 nan 8.150 nan 0.000 0.405 80 V N 1.661 121.652 119.914 0.129 0.000 2.444 80 V HA 0.526 4.697 4.120 0.084 0.000 0.294 80 V C -0.770 175.366 176.094 0.070 0.000 1.022 80 V CA -0.297 62.063 62.300 0.099 0.000 0.850 80 V CB 1.278 33.149 31.823 0.080 0.000 0.992 80 V HN 0.771 nan 8.190 nan 0.000 0.426 81 I N 6.421 127.023 120.570 0.053 0.000 2.339 81 I HA 0.665 4.885 4.170 0.084 0.000 0.290 81 I C -1.007 175.119 176.117 0.014 0.000 0.994 81 I CA -0.124 61.187 61.300 0.018 0.000 1.191 81 I CB 1.162 39.156 38.000 -0.009 0.000 1.343 81 I HN 0.514 nan 8.210 nan 0.000 0.458 82 L N 8.285 129.513 121.223 0.008 0.000 2.409 82 L HA 0.556 4.947 4.340 0.084 0.000 0.272 82 L C -0.529 176.342 176.870 0.001 0.000 0.980 82 L CA -0.549 54.297 54.840 0.010 0.000 0.826 82 L CB 1.637 43.704 42.059 0.014 0.000 1.268 82 L HN 0.628 nan 8.230 nan 0.000 0.407 83 N N 1.044 119.744 118.700 -0.000 0.000 2.314 83 N HA 0.587 5.377 4.740 0.084 0.000 0.304 83 N C -0.685 174.828 175.510 0.005 0.000 1.073 83 N CA -0.532 52.518 53.050 -0.001 0.000 0.822 83 N CB 2.184 40.666 38.487 -0.008 0.000 1.280 83 N HN 0.613 nan 8.380 nan 0.000 0.489 84 S N 0.039 115.743 115.700 0.008 0.000 2.690 84 S HA 0.670 5.190 4.470 0.084 0.000 0.285 84 S C 1.119 175.725 174.600 0.009 0.000 1.135 84 S CA 0.005 58.210 58.200 0.009 0.000 1.020 84 S CB 0.548 63.755 63.200 0.012 0.000 1.159 84 S HN 1.248 nan 8.310 nan 0.000 0.534 85 G N -1.189 107.617 108.800 0.010 0.000 2.153 85 G HA2 0.308 4.318 3.960 0.084 0.000 0.252 85 G HA3 0.308 4.318 3.960 0.084 0.000 0.252 85 G C 0.516 175.420 174.900 0.007 0.000 0.994 85 G CA 0.039 45.144 45.100 0.009 0.000 0.698 85 G HN 2.044 nan 8.290 nan 0.000 0.521 86 G N -2.506 106.298 108.800 0.007 0.000 2.169 86 G HA2 0.624 4.635 3.960 0.084 0.000 0.286 86 G HA3 0.624 4.635 3.960 0.084 0.000 0.286 86 G C 0.331 175.236 174.900 0.009 0.000 1.742 86 G CA 0.999 46.103 45.100 0.007 0.000 0.904 86 G HN 1.561 nan 8.290 nan 0.000 0.735 87 A N 2.230 125.058 122.820 0.013 0.000 2.119 87 A HA 0.246 4.616 4.320 0.084 0.000 0.217 87 A C 1.628 179.224 177.584 0.020 0.000 1.153 87 A CA 1.347 53.396 52.037 0.020 0.000 0.692 87 A CB -0.378 18.637 19.000 0.024 0.000 0.799 87 A HN 2.067 nan 8.150 nan 0.000 0.458 88 N N -1.649 117.059 118.700 0.014 0.000 2.714 88 N HA -0.177 4.613 4.740 0.084 0.000 0.252 88 N C -0.276 175.253 175.510 0.032 0.000 1.014 88 N CA 0.860 53.919 53.050 0.015 0.000 0.735 88 N CB -1.476 37.009 38.487 -0.003 0.000 0.924 88 N HN 0.781 nan 8.380 nan 0.000 0.540 89 A N -0.235 122.605 122.820 0.034 0.000 2.337 89 A HA 0.651 5.022 4.320 0.084 0.000 0.329 89 A C 1.119 178.725 177.584 0.038 0.000 1.146 89 A CA 0.153 52.215 52.037 0.042 0.000 0.800 89 A CB 1.056 20.080 19.000 0.039 0.000 1.220 89 A HN 1.016 nan 8.150 nan 0.000 0.472 90 C N 1.254 120.579 119.300 0.042 0.000 4.300 90 C HA -0.121 4.390 4.460 0.084 0.000 0.304 90 C C 1.388 176.399 174.990 0.035 0.000 1.367 90 C CA 1.317 60.356 59.018 0.035 0.000 2.032 90 C CB -3.102 24.654 27.740 0.027 0.000 1.285 90 C HN 1.283 nan 8.230 nan 0.000 0.737 91 T N -2.805 111.776 114.554 0.045 0.000 3.111 91 T HA 0.498 4.898 4.350 0.084 0.000 0.284 91 T C 1.055 175.788 174.700 0.054 0.000 0.983 91 T CA 1.022 63.147 62.100 0.042 0.000 0.900 91 T CB 0.652 69.543 68.868 0.038 0.000 1.132 91 T HN 2.343 nan 8.240 nan 0.000 0.531 92 G N 2.580 111.417 108.800 0.061 0.000 2.641 92 G HA2 -0.186 3.825 3.960 0.084 0.000 0.254 92 G HA3 -0.186 3.825 3.960 0.084 0.000 0.254 92 G C -1.812 173.144 174.900 0.093 0.000 1.315 92 G CA -0.175 44.960 45.100 0.060 0.000 0.907 92 G HN 0.263 nan 8.290 nan 0.000 0.572 93 P HA 0.024 nan 4.420 nan 0.000 0.216 93 P C 2.235 179.614 177.300 0.132 0.000 1.150 93 P CA 2.990 66.150 63.100 0.100 0.000 0.837 93 P CB -0.219 31.509 31.700 0.047 0.000 0.786 94 A N -0.142 122.727 122.820 0.081 0.000 1.902 94 A HA -0.062 4.309 4.320 0.084 0.000 0.217 94 A C 2.494 180.116 177.584 0.063 0.000 1.181 94 A CA 1.969 54.042 52.037 0.059 0.000 0.623 94 A CB -1.859 17.161 19.000 0.033 0.000 0.818 94 A HN 0.270 nan 8.150 nan 0.000 0.443 95 G N -1.287 107.558 108.800 0.075 0.000 2.440 95 G HA2 -0.256 3.754 3.960 0.084 0.000 0.218 95 G HA3 -0.256 3.754 3.960 0.084 0.000 0.218 95 G C 1.470 176.416 174.900 0.078 0.000 1.154 95 G CA 1.172 46.310 45.100 0.064 0.000 0.767 95 G HN 0.474 nan 8.290 nan 0.000 0.552 96 F N 2.274 122.237 119.950 0.022 0.000 2.134 96 F HA 0.089 4.668 4.527 0.087 0.000 0.299 96 F C 2.820 178.642 175.800 0.036 0.000 1.097 96 F CA 1.280 59.309 58.000 0.049 0.000 1.264 96 F CB -0.148 38.901 39.000 0.082 0.000 1.001 96 F HN 0.225 nan 8.300 nan 0.000 0.479 97 A N -0.113 122.793 122.820 0.144 0.000 1.940 97 A HA -0.205 4.165 4.320 0.084 0.000 0.219 97 A C 1.967 179.493 177.584 -0.096 0.000 1.176 97 A CA 1.998 54.049 52.037 0.024 0.000 0.631 97 A CB -0.905 18.114 19.000 0.032 0.000 0.814 97 A HN 0.442 nan 8.150 nan 0.000 0.446 98 D N -0.643 119.700 120.400 -0.094 0.000 2.144 98 D HA -0.086 4.605 4.640 0.084 0.000 0.200 98 D C 1.919 178.085 176.300 -0.224 0.000 0.978 98 D CA 1.764 55.690 54.000 -0.124 0.000 0.833 98 D CB -0.556 40.197 40.800 -0.080 0.000 0.961 98 D HN 0.396 nan 8.370 nan 0.000 0.470 99 T N 0.113 114.466 114.554 -0.335 0.000 2.737 99 T HA -0.170 4.230 4.350 0.084 0.000 0.265 99 T C 1.780 175.988 174.700 -0.821 0.000 1.038 99 T CA 0.920 62.703 62.100 -0.529 0.000 1.144 99 T CB -0.284 68.237 68.868 -0.578 0.000 0.866 99 T HN 0.249 nan 8.240 nan 0.000 0.434 100 H N 1.674 120.157 119.070 -0.978 0.000 2.353 100 H HA -0.011 4.595 4.556 0.083 0.000 0.298 100 H C 2.291 177.263 175.328 -0.593 0.000 1.103 100 H CA 1.855 57.290 56.048 -1.021 0.000 1.293 100 H CB -0.498 28.974 29.762 -0.484 0.000 1.372 100 H HN 0.349 nan 8.280 nan 0.000 0.501 101 A N -0.359 122.379 122.820 -0.138 0.000 1.968 101 A HA -0.100 4.271 4.320 0.084 0.000 0.217 101 A C 2.664 180.167 177.584 -0.135 0.000 1.169 101 A CA 1.664 53.654 52.037 -0.078 0.000 0.638 101 A CB -0.770 18.181 19.000 -0.081 0.000 0.812 101 A HN 0.524 nan 8.150 nan 0.000 0.446 102 T N 0.483 114.905 114.554 -0.220 0.000 2.674 102 T HA -0.050 4.350 4.350 0.084 0.000 0.265 102 T C 2.273 176.850 174.700 -0.206 0.000 1.039 102 T CA 1.661 63.643 62.100 -0.196 0.000 1.150 102 T CB -0.503 68.238 68.868 -0.212 0.000 0.864 102 T HN 0.585 nan 8.240 nan 0.000 0.427 103 A N 1.365 123.973 122.820 -0.354 0.000 1.908 103 A HA -0.154 4.216 4.320 0.084 0.000 0.218 103 A C 2.232 179.744 177.584 -0.120 0.000 1.181 103 A CA 2.008 53.888 52.037 -0.262 0.000 0.627 103 A CB -0.619 18.107 19.000 -0.456 0.000 0.818 103 A HN 0.439 nan 8.150 nan 0.000 0.445 104 E N 0.089 120.216 120.200 -0.121 0.000 2.072 104 E HA -0.037 4.363 4.350 0.084 0.000 0.191 104 E C 2.076 178.675 176.600 -0.003 0.000 0.985 104 E CA 1.513 57.909 56.400 -0.007 0.000 0.801 104 E CB -0.478 29.268 29.700 0.078 0.000 0.750 104 E HN 0.475 nan 8.360 nan 0.000 0.452 105 A N -0.054 122.750 122.820 -0.027 0.000 1.898 105 A HA -0.127 4.243 4.320 0.084 0.000 0.216 105 A C 2.506 180.081 177.584 -0.016 0.000 1.181 105 A CA 1.564 53.592 52.037 -0.016 0.000 0.620 105 A CB -0.818 18.167 19.000 -0.024 0.000 0.819 105 A HN 0.182 nan 8.150 nan 0.000 0.442 106 V N -0.039 119.856 119.914 -0.031 0.000 2.282 106 V HA -0.306 3.864 4.120 0.084 0.000 0.249 106 V C 3.049 179.139 176.094 -0.006 0.000 1.057 106 V CA 2.145 64.428 62.300 -0.028 0.000 1.032 106 V CB -1.226 30.582 31.823 -0.025 0.000 0.645 106 V HN 0.628 nan 8.190 nan 0.000 0.447 107 A N -0.340 122.489 122.820 0.015 0.000 1.898 107 A HA -0.043 4.328 4.320 0.084 0.000 0.216 107 A C 2.415 180.023 177.584 0.040 0.000 1.181 107 A CA 1.929 53.989 52.037 0.038 0.000 0.620 107 A CB -0.721 18.308 19.000 0.049 0.000 0.819 107 A HN 0.567 nan 8.150 nan 0.000 0.442 108 A N 0.002 122.842 122.820 0.033 0.000 1.877 108 A HA 0.158 4.528 4.320 0.084 0.000 0.216 108 A C 2.526 180.134 177.584 0.040 0.000 1.186 108 A CA 2.141 54.200 52.037 0.038 0.000 0.620 108 A CB -1.088 17.932 19.000 0.034 0.000 0.822 108 A HN 1.044 nan 8.150 nan 0.000 0.443 109 A N -0.279 122.554 122.820 0.021 0.000 1.902 109 A HA -0.057 4.313 4.320 0.084 0.000 0.217 109 A C 2.160 179.745 177.584 0.001 0.000 1.181 109 A CA 1.551 53.594 52.037 0.010 0.000 0.623 109 A CB -0.645 18.340 19.000 -0.025 0.000 0.818 109 A HN 0.476 nan 8.150 nan 0.000 0.443 110 L N -0.343 120.868 121.223 -0.021 0.000 2.141 110 L HA -0.143 4.247 4.340 0.084 0.000 0.209 110 L C 2.785 179.756 176.870 0.168 0.000 1.094 110 L CA 1.266 56.119 54.840 0.022 0.000 0.763 110 L CB -0.371 41.681 42.059 -0.010 0.000 0.908 110 L HN 0.331 nan 8.230 nan 0.000 0.437 111 S N -0.347 115.420 115.700 0.111 0.000 2.355 111 S HA -0.165 4.355 4.470 0.084 0.000 0.222 111 S C 1.515 176.172 174.600 0.095 0.000 1.031 111 S CA 1.232 59.492 58.200 0.101 0.000 0.993 111 S CB -0.264 62.977 63.200 0.068 0.000 0.859 111 S HN 0.412 nan 8.310 nan 0.000 0.453 112 D N 0.374 120.830 120.400 0.095 0.000 2.133 112 D HA -0.140 4.550 4.640 0.084 0.000 0.195 112 D C 1.367 177.733 176.300 0.109 0.000 0.997 112 D CA 0.868 54.923 54.000 0.092 0.000 0.840 112 D CB -0.357 40.506 40.800 0.104 0.000 0.947 112 D HN 0.562 nan 8.370 nan 0.000 0.452 113 W N 0.681 121.930 121.300 -0.085 0.000 2.374 113 W HA -0.046 4.667 4.660 0.088 0.000 0.288 113 W C 1.245 177.717 176.519 -0.079 0.000 1.218 113 W CA 2.341 59.606 57.345 -0.134 0.000 1.245 113 W CB 0.231 29.530 29.460 -0.268 0.000 1.126 113 W HN 0.118 nan 8.180 nan 0.000 0.545 114 G N -1.013 107.755 108.800 -0.052 0.000 2.407 114 G HA2 -0.072 3.939 3.960 0.084 0.000 0.210 114 G HA3 -0.072 3.939 3.960 0.084 0.000 0.210 114 G C -0.368 174.508 174.900 -0.040 0.000 1.015 114 G CA -0.155 44.829 45.100 -0.193 0.000 0.807 114 G HN 0.095 nan 8.290 nan 0.000 0.539 115 T N 1.033 115.683 114.554 0.160 0.000 2.890 115 T HA 0.486 4.886 4.350 0.084 0.000 0.295 115 T C -0.632 174.166 174.700 0.163 0.000 0.993 115 T CA -0.554 61.675 62.100 0.214 0.000 0.979 115 T CB 2.296 71.434 68.868 0.450 0.000 0.967 115 T HN 0.179 nan 8.240 nan 0.000 0.441 116 E N 2.549 122.805 120.200 0.093 0.000 2.415 116 E HA 0.301 4.701 4.350 0.084 0.000 0.260 116 E C -0.490 176.139 176.600 0.048 0.000 1.016 116 E CA 0.585 57.020 56.400 0.059 0.000 0.924 116 E CB 0.264 29.983 29.700 0.032 0.000 0.961 116 E HN 0.588 nan 8.360 nan 0.000 0.459 117 T N 2.755 117.340 114.554 0.052 0.000 2.952 117 T HA 0.677 5.077 4.350 0.084 0.000 0.305 117 T C -0.193 174.530 174.700 0.038 0.000 1.064 117 T CA -0.538 61.585 62.100 0.039 0.000 1.008 117 T CB 1.728 70.643 68.868 0.079 0.000 1.078 117 T HN 0.446 nan 8.240 nan 0.000 0.459 118 G N 0.187 109.003 108.800 0.027 0.000 2.441 118 G HA2 0.589 4.600 3.960 0.084 0.000 0.334 118 G HA3 0.589 4.600 3.960 0.084 0.000 0.334 118 G C 1.022 175.962 174.900 0.066 0.000 1.161 118 G CA -0.333 44.793 45.100 0.044 0.000 0.935 118 G HN 0.859 nan 8.290 nan 0.000 0.488 119 A N 1.428 124.303 122.820 0.092 0.000 1.948 119 A HA -0.126 4.244 4.320 0.084 0.000 0.220 119 A C 2.170 179.895 177.584 0.236 0.000 1.177 119 A CA 1.190 53.316 52.037 0.149 0.000 0.636 119 A CB -0.362 18.709 19.000 0.119 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.449 120 I N 0.104 120.743 120.570 0.115 0.000 2.850 120 I HA -0.164 4.056 4.170 0.084 0.000 0.266 120 I C 1.136 177.249 176.117 -0.005 0.000 1.257 120 I CA 1.490 62.785 61.300 -0.007 0.000 1.465 120 I CB -0.673 37.294 38.000 -0.055 0.000 1.091 120 I HN 0.493 nan 8.210 nan 0.000 0.467 121 E N -0.475 119.748 120.200 0.039 0.000 2.476 121 E HA 0.125 4.526 4.350 0.084 0.000 0.196 121 E C -0.091 176.557 176.600 0.080 0.000 1.029 121 E CA -0.081 56.333 56.400 0.024 0.000 0.896 121 E CB 0.679 30.362 29.700 -0.029 0.000 1.012 121 E HN 0.129 nan 8.360 nan 0.000 0.475 122 V N 1.730 121.736 119.914 0.154 0.000 2.357 122 V HA 0.468 4.638 4.120 0.084 0.000 0.284 122 V C 0.093 176.367 176.094 0.300 0.000 1.018 122 V CA -0.957 61.456 62.300 0.189 0.000 0.841 122 V CB 1.237 33.151 31.823 0.151 0.000 0.991 122 V HN 0.135 nan 8.190 nan 0.000 0.437 123 A N 4.974 127.927 122.820 0.222 0.000 2.354 123 A HA 0.771 5.142 4.320 0.084 0.000 0.269 123 A C -0.399 177.308 177.584 0.205 0.000 1.109 123 A CA -0.323 51.867 52.037 0.255 0.000 0.800 123 A CB 0.862 19.977 19.000 0.191 0.000 1.045 123 A HN 0.726 nan 8.150 nan 0.000 0.489 124 V N 1.515 121.568 119.914 0.232 0.000 2.588 124 V HA 0.441 4.611 4.120 0.084 0.000 0.304 124 V C -0.397 175.761 176.094 0.108 0.000 1.042 124 V CA -0.510 61.841 62.300 0.085 0.000 0.877 124 V CB 1.243 33.008 31.823 -0.098 0.000 0.996 124 V HN 1.060 nan 8.190 nan 0.000 0.425 125 C N 2.787 122.126 119.300 0.065 0.000 2.707 125 C HA 0.894 5.404 4.460 0.084 0.000 0.313 125 C C 0.274 175.283 174.990 0.032 0.000 1.209 125 C CA -0.448 58.611 59.018 0.069 0.000 1.635 125 C CB 2.051 29.834 27.740 0.071 0.000 2.206 125 C HN 0.909 nan 8.230 nan 0.000 0.485 126 S N 0.236 115.957 115.700 0.036 0.000 2.595 126 S HA 0.874 5.394 4.470 0.084 0.000 0.281 126 S C -0.792 173.823 174.600 0.027 0.000 1.117 126 S CA -0.526 57.686 58.200 0.020 0.000 0.873 126 S CB 2.073 65.279 63.200 0.009 0.000 1.108 126 S HN 0.906 nan 8.310 nan 0.000 0.477 127 T N 0.044 114.609 114.554 0.018 0.000 3.012 127 T HA 0.716 5.116 4.350 0.084 0.000 0.330 127 T C -0.256 174.452 174.700 0.014 0.000 1.321 127 T CA 0.569 62.680 62.100 0.019 0.000 1.067 127 T CB 0.975 69.853 68.868 0.016 0.000 1.235 127 T HN 1.441 nan 8.240 nan 0.000 0.479 128 G N 2.559 111.368 108.800 0.015 0.000 2.288 128 G HA2 0.286 4.296 3.960 0.084 0.000 0.227 128 G HA3 0.286 4.296 3.960 0.084 0.000 0.227 128 G C -1.879 173.029 174.900 0.013 0.000 1.339 128 G CA -0.710 44.398 45.100 0.012 0.000 1.057 128 G HN 0.843 nan 8.290 nan 0.000 0.470 129 L N 1.166 122.396 121.223 0.012 0.000 2.456 129 L HA 0.471 4.861 4.340 0.084 0.000 0.272 129 L C 0.884 177.763 176.870 0.014 0.000 1.189 129 L CA 0.188 55.035 54.840 0.012 0.000 0.846 129 L CB 0.661 42.726 42.059 0.010 0.000 1.111 129 L HN 0.412 nan 8.230 nan 0.000 0.475 130 I N 2.346 122.925 120.570 0.016 0.000 2.441 130 I HA 0.394 4.615 4.170 0.084 0.000 0.287 130 I C 1.209 177.335 176.117 0.016 0.000 1.049 130 I CA 0.694 62.005 61.300 0.018 0.000 1.381 130 I CB 0.744 38.756 38.000 0.020 0.000 1.409 130 I HN 0.809 nan 8.210 nan 0.000 0.523 131 G N 3.850 112.660 108.800 0.018 0.000 2.284 131 G HA2 -0.200 3.810 3.960 0.084 0.000 0.216 131 G HA3 -0.200 3.810 3.960 0.084 0.000 0.216 131 G C -0.080 174.828 174.900 0.014 0.000 1.009 131 G CA -0.566 44.544 45.100 0.016 0.000 0.625 131 G HN 0.543 nan 8.290 nan 0.000 0.501 132 D N 1.665 122.072 120.400 0.012 0.000 2.345 132 D HA 0.540 5.231 4.640 0.084 0.000 0.247 132 D C 0.926 177.231 176.300 0.008 0.000 1.108 132 D CA -0.219 53.786 54.000 0.009 0.000 0.894 132 D CB 0.628 41.433 40.800 0.007 0.000 1.203 132 D HN 0.147 nan 8.370 nan 0.000 0.430 133 R N 1.399 121.903 120.500 0.006 0.000 2.582 133 R HA 0.326 4.716 4.340 0.084 0.000 0.271 133 R C -0.057 176.241 176.300 -0.002 0.000 1.078 133 R CA -0.536 55.566 56.100 0.002 0.000 1.127 133 R CB 0.284 30.585 30.300 0.002 0.000 1.038 133 R HN 0.397 nan 8.270 nan 0.000 0.500 134 L N 4.054 125.271 121.223 -0.009 0.000 2.397 134 L HA 0.228 4.618 4.340 0.084 0.000 0.271 134 L C -1.519 175.343 176.870 -0.013 0.000 1.148 134 L CA -1.635 53.198 54.840 -0.013 0.000 0.825 134 L CB 0.449 42.493 42.059 -0.024 0.000 1.117 134 L HN 0.323 nan 8.230 nan 0.000 0.456 135 P HA 0.125 nan 4.420 nan 0.000 0.266 135 P C 0.449 177.742 177.300 -0.013 0.000 1.586 135 P CA -0.418 62.676 63.100 -0.009 0.000 1.088 135 P CB 0.875 32.572 31.700 -0.005 0.000 1.584 136 M N 1.040 120.630 119.600 -0.017 0.000 2.159 136 M HA -0.118 4.412 4.480 0.084 0.000 0.263 136 M C 1.006 177.296 176.300 -0.017 0.000 1.063 136 M CA 1.630 56.916 55.300 -0.023 0.000 1.110 136 M CB -1.174 31.409 32.600 -0.028 0.000 1.374 136 M HN 0.197 nan 8.290 nan 0.000 0.411 137 D N 0.425 120.817 120.400 -0.013 0.000 2.117 137 D HA -0.134 4.556 4.640 0.084 0.000 0.197 137 D C 2.055 178.351 176.300 -0.006 0.000 0.987 137 D CA 1.167 55.161 54.000 -0.010 0.000 0.829 137 D CB -0.146 40.649 40.800 -0.009 0.000 0.961 137 D HN 0.412 nan 8.370 nan 0.000 0.460 138 K N 0.284 120.681 120.400 -0.005 0.000 2.062 138 K HA -0.034 4.336 4.320 0.084 0.000 0.205 138 K C 2.331 178.933 176.600 0.004 0.000 1.051 138 K CA 0.257 56.544 56.287 0.000 0.000 0.941 138 K CB -0.210 32.291 32.500 0.001 0.000 0.719 138 K HN 0.099 nan 8.250 nan 0.000 0.440 139 L N 1.457 122.678 121.223 -0.004 0.000 1.989 139 L HA -0.190 4.200 4.340 0.084 0.000 0.211 139 L C 2.172 179.039 176.870 -0.005 0.000 1.071 139 L CA 1.325 56.161 54.840 -0.007 0.000 0.749 139 L CB -0.153 41.893 42.059 -0.022 0.000 0.890 139 L HN 0.151 nan 8.230 nan 0.000 0.431 140 L N -0.727 120.491 121.223 -0.010 0.000 2.201 140 L HA -0.151 4.240 4.340 0.084 0.000 0.212 140 L C 2.721 179.597 176.870 0.011 0.000 1.105 140 L CA 0.839 55.675 54.840 -0.006 0.000 0.775 140 L CB -0.772 41.279 42.059 -0.012 0.000 0.913 140 L HN 0.351 nan 8.230 nan 0.000 0.440 141 A N 0.434 123.262 122.820 0.013 0.000 1.898 141 A HA -0.077 4.293 4.320 0.084 0.000 0.216 141 A C 2.424 180.043 177.584 0.057 0.000 1.181 141 A CA 1.535 53.586 52.037 0.023 0.000 0.620 141 A CB -1.132 17.870 19.000 0.005 0.000 0.819 141 A HN 0.408 nan 8.150 nan 0.000 0.442 142 G N -0.345 108.491 108.800 0.059 0.000 2.440 142 G HA2 -0.148 3.863 3.960 0.084 0.000 0.218 142 G HA3 -0.148 3.863 3.960 0.084 0.000 0.218 142 G C 1.533 176.478 174.900 0.076 0.000 1.154 142 G CA 1.262 46.417 45.100 0.092 0.000 0.767 142 G HN 0.294 nan 8.290 nan 0.000 0.552 143 V N 1.745 121.679 119.914 0.034 0.000 2.231 143 V HA -0.240 3.930 4.120 0.084 0.000 0.248 143 V C 3.382 179.495 176.094 0.032 0.000 1.054 143 V CA 2.365 64.670 62.300 0.008 0.000 1.015 143 V CB -1.104 30.713 31.823 -0.011 0.000 0.638 143 V HN 0.508 nan 8.190 nan 0.000 0.444 144 A N -1.251 121.613 122.820 0.073 0.000 1.903 144 A HA -0.357 4.013 4.320 0.084 0.000 0.219 144 A C 2.192 179.932 177.584 0.259 0.000 1.191 144 A CA 2.525 54.648 52.037 0.144 0.000 0.638 144 A CB -1.085 17.991 19.000 0.126 0.000 0.823 144 A HN 0.790 nan 8.150 nan 0.000 0.451 145 H N -1.477 117.640 119.070 0.079 0.000 2.293 145 H HA -0.089 4.465 4.556 -0.003 0.000 0.300 145 H C 2.141 177.505 175.328 0.061 0.000 1.082 145 H CA 1.545 57.636 56.048 0.072 0.000 1.308 145 H CB 0.014 29.792 29.762 0.026 0.000 1.375 145 H HN 0.265 nan 8.280 nan 0.000 0.495 146 V N 0.538 120.426 119.914 -0.043 0.000 2.626 146 V HA -0.156 4.014 4.120 0.084 0.000 0.252 146 V C 2.338 178.320 176.094 -0.187 0.000 1.067 146 V CA 1.236 63.438 62.300 -0.163 0.000 1.081 146 V CB -0.194 31.556 31.823 -0.120 0.000 0.686 146 V HN 0.309 nan 8.190 nan 0.000 0.468 147 V N -0.256 119.530 119.914 -0.214 0.000 2.515 147 V HA -0.194 3.977 4.120 0.084 0.000 0.250 147 V C 2.297 178.036 176.094 -0.591 0.000 1.058 147 V CA 1.998 64.009 62.300 -0.481 0.000 1.064 147 V CB -0.885 30.641 31.823 -0.495 0.000 0.675 147 V HN 0.666 nan 8.190 nan 0.000 0.461 148 H N -0.137 118.819 119.070 -0.191 0.000 2.529 148 H HA 0.049 4.653 4.556 0.081 0.000 0.277 148 H C 1.933 177.236 175.328 -0.042 0.000 0.999 148 H CA 1.004 57.017 56.048 -0.058 0.000 1.256 148 H CB 0.440 30.244 29.762 0.069 0.000 1.402 148 H HN 0.521 nan 8.280 nan 0.000 0.566 149 E N 0.792 120.986 120.200 -0.011 0.000 2.452 149 E HA 0.029 4.430 4.350 0.084 0.000 0.197 149 E C 1.146 177.784 176.600 0.062 0.000 1.022 149 E CA -0.082 56.321 56.400 0.004 0.000 0.890 149 E CB 0.212 29.857 29.700 -0.092 0.000 0.918 149 E HN 0.515 nan 8.360 nan 0.000 0.496 150 M N 2.105 121.672 119.600 -0.056 0.000 2.248 150 M HA 0.152 4.682 4.480 0.084 0.000 0.345 150 M C 0.050 176.424 176.300 0.123 0.000 1.243 150 M CA 0.453 55.731 55.300 -0.037 0.000 1.090 150 M CB 0.252 32.724 32.600 -0.215 0.000 1.683 150 M HN -0.069 nan 8.290 nan 0.000 0.450 151 H N 1.278 120.358 119.070 0.017 0.000 2.948 151 H HA 0.406 5.009 4.556 0.078 0.000 0.315 151 H C -0.174 175.213 175.328 0.099 0.000 1.360 151 H CA -0.494 55.597 56.048 0.073 0.000 1.125 151 H CB 1.081 30.885 29.762 0.069 0.000 1.844 151 H HN 0.793 nan 8.280 nan 0.000 0.529 152 G N -0.301 108.576 108.800 0.129 0.000 2.985 152 G HA2 0.201 4.211 3.960 0.084 0.000 0.209 152 G HA3 0.201 4.211 3.960 0.084 0.000 0.209 152 G C 0.693 175.620 174.900 0.044 0.000 1.165 152 G CA 0.195 45.344 45.100 0.083 0.000 0.776 152 G HN 0.818 nan 8.290 nan 0.000 0.541 153 G N -0.051 108.785 108.800 0.059 0.000 2.491 153 G HA2 0.298 4.309 3.960 0.084 0.000 0.242 153 G HA3 0.298 4.309 3.960 0.084 0.000 0.242 153 G C 1.059 175.948 174.900 -0.018 0.000 1.266 153 G CA -0.645 44.526 45.100 0.118 0.000 0.844 153 G HN 0.169 nan 8.290 nan 0.000 0.571 154 L N 2.023 123.273 121.223 0.046 0.000 2.129 154 L HA -0.158 4.232 4.340 0.084 0.000 0.212 154 L C 2.899 179.781 176.870 0.019 0.000 1.087 154 L CA 0.516 55.374 54.840 0.029 0.000 0.757 154 L CB -0.422 41.668 42.059 0.051 0.000 0.896 154 L HN 0.416 nan 8.230 nan 0.000 0.434 155 V N 0.055 120.005 119.914 0.059 0.000 2.626 155 V HA -0.185 3.985 4.120 0.084 0.000 0.252 155 V C 2.602 178.705 176.094 0.014 0.000 1.067 155 V CA 1.772 64.117 62.300 0.076 0.000 1.081 155 V CB -1.127 30.780 31.823 0.141 0.000 0.686 155 V HN 0.579 nan 8.190 nan 0.000 0.468 156 G N 0.417 109.105 108.800 -0.186 0.000 2.446 156 G HA2 -0.175 3.836 3.960 0.084 0.000 0.217 156 G HA3 -0.175 3.836 3.960 0.084 0.000 0.217 156 G C 1.638 176.464 174.900 -0.123 0.000 1.168 156 G CA 0.952 45.865 45.100 -0.311 0.000 0.771 156 G HN 0.565 nan 8.290 nan 0.000 0.551 157 G N 0.821 109.567 108.800 -0.090 0.000 2.421 157 G HA2 -0.191 3.819 3.960 0.084 0.000 0.216 157 G HA3 -0.191 3.819 3.960 0.084 0.000 0.216 157 G C 1.462 176.364 174.900 0.003 0.000 1.171 157 G CA 1.352 46.429 45.100 -0.039 0.000 0.775 157 G HN 0.328 nan 8.290 nan 0.000 0.543 158 D N 0.712 121.133 120.400 0.036 0.000 2.106 158 D HA -0.094 4.597 4.640 0.084 0.000 0.191 158 D C 2.472 178.893 176.300 0.202 0.000 0.997 158 D CA 1.260 55.333 54.000 0.122 0.000 0.834 158 D CB -0.294 40.585 40.800 0.132 0.000 0.956 158 D HN 0.483 nan 8.370 nan 0.000 0.448 159 E N 0.285 120.550 120.200 0.109 0.000 2.077 159 E HA -0.099 4.301 4.350 0.084 0.000 0.193 159 E C 2.121 178.768 176.600 0.079 0.000 0.989 159 E CA 0.982 57.435 56.400 0.088 0.000 0.800 159 E CB -0.097 29.620 29.700 0.028 0.000 0.746 159 E HN 0.217 nan 8.360 nan 0.000 0.452 160 A N 1.450 124.290 122.820 0.032 0.000 1.908 160 A HA -0.174 4.197 4.320 0.084 0.000 0.218 160 A C 2.378 179.973 177.584 0.018 0.000 1.181 160 A CA 1.824 53.868 52.037 0.012 0.000 0.627 160 A CB -0.677 18.317 19.000 -0.010 0.000 0.818 160 A HN 0.304 nan 8.150 nan 0.000 0.445 161 A N -1.551 121.279 122.820 0.017 0.000 1.930 161 A HA -0.149 4.221 4.320 0.084 0.000 0.217 161 A C 2.060 179.609 177.584 -0.057 0.000 1.175 161 A CA 1.427 53.444 52.037 -0.033 0.000 0.627 161 A CB -0.837 18.123 19.000 -0.066 0.000 0.815 161 A HN 0.690 nan 8.150 nan 0.000 0.443 162 H N -0.657 118.407 119.070 -0.011 0.000 2.363 162 H HA 0.004 4.614 4.556 0.090 0.000 0.301 162 H C 2.538 177.863 175.328 -0.006 0.000 1.074 162 H CA 1.313 57.358 56.048 -0.006 0.000 1.354 162 H CB -0.177 29.584 29.762 -0.002 0.000 1.397 162 H HN 0.529 nan 8.280 nan 0.000 0.516 163 A N 1.605 124.493 122.820 0.114 0.000 2.019 163 A HA -0.109 4.261 4.320 0.084 0.000 0.219 163 A C 2.373 179.976 177.584 0.031 0.000 1.164 163 A CA 1.314 53.386 52.037 0.058 0.000 0.644 163 A CB -0.825 18.195 19.000 0.035 0.000 0.805 163 A HN 0.543 nan 8.150 nan 0.000 0.449 164 I N -3.983 116.597 120.570 0.016 0.000 3.684 164 I HA 0.212 4.433 4.170 0.084 0.000 0.304 164 I C 0.608 176.724 176.117 -0.001 0.000 1.278 164 I CA -0.184 61.118 61.300 0.003 0.000 1.272 164 I CB -0.274 37.722 38.000 -0.007 0.000 1.029 164 I HN 0.086 nan 8.210 nan 0.000 0.458 165 M N 2.440 122.040 119.600 -0.001 0.000 2.245 165 M HA 0.104 4.634 4.480 0.084 0.000 0.344 165 M C 1.333 177.636 176.300 0.006 0.000 1.170 165 M CA 0.576 55.873 55.300 -0.006 0.000 1.135 165 M CB 1.153 33.748 32.600 -0.009 0.000 1.574 165 M HN 0.406 nan 8.290 nan 0.000 0.452 166 T N -2.941 111.615 114.554 0.002 0.000 3.556 166 T HA 0.081 4.481 4.350 0.084 0.000 0.204 166 T C 1.352 176.055 174.700 0.006 0.000 0.896 166 T CA 0.573 62.677 62.100 0.007 0.000 1.380 166 T CB -0.369 68.503 68.868 0.006 0.000 1.584 166 T HN 0.690 nan 8.240 nan 0.000 0.411 167 T N 0.134 114.690 114.554 0.003 0.000 3.086 167 T HA 0.261 4.661 4.350 0.084 0.000 0.250 167 T C -0.197 174.503 174.700 -0.001 0.000 1.074 167 T CA -0.373 61.729 62.100 0.003 0.000 0.988 167 T CB -0.833 68.037 68.868 0.003 0.000 0.988 167 T HN 0.386 nan 8.240 nan 0.000 0.530 168 D N 2.037 122.433 120.400 -0.006 0.000 2.419 168 D HA 0.181 4.871 4.640 0.084 0.000 0.236 168 D C 0.809 177.104 176.300 -0.009 0.000 1.165 168 D CA 0.164 54.156 54.000 -0.015 0.000 0.882 168 D CB 0.498 41.281 40.800 -0.029 0.000 1.201 168 D HN 0.335 nan 8.370 nan 0.000 0.443 169 N N -0.516 118.177 118.700 -0.011 0.000 2.407 169 N HA 0.104 4.894 4.740 0.084 0.000 0.182 169 N C -0.394 175.112 175.510 -0.006 0.000 1.079 169 N CA -0.061 52.989 53.050 -0.001 0.000 0.882 169 N CB 0.702 39.191 38.487 0.003 0.000 1.106 169 N HN 0.277 nan 8.380 nan 0.000 0.461 170 V N -1.325 118.569 119.914 -0.032 0.000 2.914 170 V HA 0.678 4.848 4.120 0.084 0.000 0.314 170 V C -2.708 173.311 176.094 -0.125 0.000 1.084 170 V CA -2.418 59.845 62.300 -0.062 0.000 0.963 170 V CB 2.208 34.008 31.823 -0.039 0.000 1.025 170 V HN -0.148 nan 8.190 nan 0.000 0.432 171 P HA 0.535 nan 4.420 nan 0.000 0.277 171 P C -1.468 175.744 177.300 -0.146 0.000 1.271 171 P CA -0.455 62.490 63.100 -0.258 0.000 0.795 171 P CB 0.837 32.240 31.700 -0.496 0.000 1.101 172 K N 0.489 120.819 120.400 -0.117 0.000 2.463 172 K HA 0.472 4.842 4.320 0.084 0.000 0.255 172 K C -0.366 176.191 176.600 -0.073 0.000 0.942 172 K CA -0.300 55.940 56.287 -0.079 0.000 0.814 172 K CB 1.977 34.440 32.500 -0.063 0.000 1.122 172 K HN 0.333 nan 8.250 nan 0.000 0.425 173 Q N 1.169 120.933 119.800 -0.061 0.000 2.379 173 Q HA 0.753 5.143 4.340 0.084 0.000 0.278 173 Q C -1.589 174.382 176.000 -0.047 0.000 1.068 173 Q CA -1.183 54.587 55.803 -0.055 0.000 0.816 173 Q CB 3.175 31.886 28.738 -0.045 0.000 1.387 173 Q HN 0.323 nan 8.270 nan 0.000 0.413 174 V N 0.114 119.995 119.914 -0.055 0.000 3.204 174 V HA 0.910 5.081 4.120 0.084 0.000 0.298 174 V C -1.991 174.054 176.094 -0.083 0.000 1.328 174 V CA -0.373 61.893 62.300 -0.056 0.000 1.035 174 V CB 2.376 34.170 31.823 -0.048 0.000 1.095 174 V HN 0.888 nan 8.190 nan 0.000 0.442 175 A N 4.440 127.197 122.820 -0.106 0.000 2.437 175 A HA 0.790 5.160 4.320 0.084 0.000 0.293 175 A C -1.594 175.838 177.584 -0.254 0.000 1.038 175 A CA -0.395 51.522 52.037 -0.201 0.000 0.708 175 A CB 1.583 20.429 19.000 -0.257 0.000 1.251 175 A HN 1.316 nan 8.150 nan 0.000 0.409 176 L N 3.850 124.925 121.223 -0.247 0.000 2.265 176 L HA 0.513 4.903 4.340 0.084 0.000 0.289 176 L C -0.774 175.913 176.870 -0.304 0.000 1.033 176 L CA -0.465 54.256 54.840 -0.199 0.000 0.814 176 L CB 0.531 42.533 42.059 -0.095 0.000 1.203 176 L HN 0.733 nan 8.230 nan 0.000 0.423 177 H N 4.515 123.527 119.070 -0.096 0.000 2.640 177 H HA 0.222 4.828 4.556 0.083 0.000 0.297 177 H C -0.672 174.518 175.328 -0.230 0.000 1.073 177 H CA -0.370 55.599 56.048 -0.133 0.000 1.305 177 H CB 0.679 30.389 29.762 -0.086 0.000 1.404 177 H HN 0.588 nan 8.280 nan 0.000 0.459 178 H N 3.939 122.739 119.070 -0.449 0.000 2.511 178 H HA -0.013 4.593 4.556 0.084 0.000 0.346 178 H C 1.398 176.417 175.328 -0.515 0.000 1.128 178 H CA -0.148 55.472 56.048 -0.713 0.000 1.342 178 H CB 0.861 29.626 29.762 -1.662 0.000 1.470 178 H HN 0.809 nan 8.280 nan 0.000 0.546 179 H N 2.411 121.085 119.070 -0.660 0.000 2.518 179 H HA -0.081 4.525 4.556 0.084 0.000 0.289 179 H C -0.049 175.231 175.328 -0.081 0.000 1.051 179 H CA 0.641 56.508 56.048 -0.301 0.000 1.280 179 H CB 0.289 29.873 29.762 -0.298 0.000 1.380 179 H HN 0.478 nan 8.280 nan 0.000 0.566 180 D N 1.076 121.428 120.400 -0.080 0.000 2.336 180 D HA -0.020 4.671 4.640 0.084 0.000 0.229 180 D C 0.168 176.516 176.300 0.081 0.000 1.061 180 D CA 0.047 54.109 54.000 0.103 0.000 0.875 180 D CB -0.108 40.827 40.800 0.224 0.000 0.904 180 D HN 0.359 nan 8.370 nan 0.000 0.525 181 N N 0.436 119.114 118.700 -0.037 0.000 2.882 181 N HA -0.123 4.667 4.740 0.084 0.000 0.249 181 N C -0.459 175.122 175.510 0.119 0.000 1.079 181 N CA 0.456 53.524 53.050 0.029 0.000 0.800 181 N CB -1.411 37.122 38.487 0.076 0.000 1.124 181 N HN 0.495 nan 8.380 nan 0.000 0.557 182 W N -0.145 121.195 121.300 0.067 0.000 2.655 182 W HA 0.745 5.454 4.660 0.083 0.000 0.358 182 W C -0.468 176.088 176.519 0.062 0.000 1.100 182 W CA -0.502 56.866 57.345 0.038 0.000 1.195 182 W CB 0.464 29.906 29.460 -0.029 0.000 1.403 182 W HN -0.211 nan 8.180 nan 0.000 0.589 183 T N 1.363 116.109 114.554 0.319 0.000 2.893 183 T HA 0.430 4.831 4.350 0.084 0.000 0.293 183 T C -0.836 173.960 174.700 0.160 0.000 1.027 183 T CA -0.487 61.682 62.100 0.116 0.000 0.988 183 T CB 2.327 71.227 68.868 0.054 0.000 1.043 183 T HN 0.281 nan 8.240 nan 0.000 0.461 184 V N 2.221 122.169 119.914 0.056 0.000 2.417 184 V HA 0.819 4.989 4.120 0.084 0.000 0.291 184 V C 0.607 176.643 176.094 -0.098 0.000 1.024 184 V CA -0.549 61.762 62.300 0.019 0.000 0.861 184 V CB 1.539 33.408 31.823 0.076 0.000 0.985 184 V HN 1.051 nan 8.190 nan 0.000 0.436 185 G N 2.206 110.927 108.800 -0.132 0.000 2.498 185 G HA2 0.827 4.837 3.960 0.084 0.000 0.312 185 G HA3 0.827 4.837 3.960 0.084 0.000 0.312 185 G C -0.473 174.334 174.900 -0.155 0.000 1.230 185 G CA -0.547 44.461 45.100 -0.154 0.000 0.968 185 G HN 1.139 nan 8.290 nan 0.000 0.481 186 G N -0.270 108.453 108.800 -0.127 0.000 2.755 186 G HA2 0.629 4.640 3.960 0.084 0.000 0.297 186 G HA3 0.629 4.640 3.960 0.084 0.000 0.297 186 G C -0.640 174.205 174.900 -0.092 0.000 1.441 186 G CA -0.724 44.309 45.100 -0.113 0.000 0.964 186 G HN 0.980 nan 8.290 nan 0.000 0.540 187 M N 0.759 120.307 119.600 -0.087 0.000 2.662 187 M HA 0.943 5.473 4.480 0.084 0.000 0.310 187 M C -0.489 175.773 176.300 -0.064 0.000 1.204 187 M CA -1.095 54.162 55.300 -0.072 0.000 0.891 187 M CB 2.513 35.074 32.600 -0.066 0.000 1.732 187 M HN 1.170 nan 8.290 nan 0.000 0.467 188 A N 1.733 124.517 122.820 -0.060 0.000 2.587 188 A HA 0.924 5.294 4.320 0.084 0.000 0.293 188 A C -1.619 175.935 177.584 -0.050 0.000 1.087 188 A CA -0.810 51.196 52.037 -0.051 0.000 0.692 188 A CB 1.957 20.928 19.000 -0.049 0.000 1.291 188 A HN 0.950 nan 8.150 nan 0.000 0.407 189 K N -0.422 119.955 120.400 -0.039 0.000 2.480 189 K HA 0.921 5.292 4.320 0.084 0.000 0.258 189 K C -0.269 176.316 176.600 -0.024 0.000 0.990 189 K CA -0.185 56.081 56.287 -0.034 0.000 0.857 189 K CB 1.612 34.094 32.500 -0.030 0.000 1.384 189 K HN 2.372 nan 8.250 nan 0.000 0.446 190 G N -0.950 107.838 108.800 -0.020 0.000 2.634 190 G HA2 0.466 4.477 3.960 0.084 0.000 0.568 190 G HA3 0.466 4.477 3.960 0.084 0.000 0.568 190 G C -0.404 174.488 174.900 -0.013 0.000 1.495 190 G CA -0.179 44.913 45.100 -0.013 0.000 0.903 190 G HN 1.105 nan 8.290 nan 0.000 0.646 191 A N 0.443 123.258 122.820 -0.008 0.000 2.425 191 A HA 0.854 5.224 4.320 0.084 0.000 0.201 191 A C 1.081 178.663 177.584 -0.003 0.000 1.431 191 A CA 1.297 53.330 52.037 -0.007 0.000 1.066 191 A CB 0.583 19.578 19.000 -0.008 0.000 1.318 191 A HN 2.370 nan 8.150 nan 0.000 0.534 192 G N -2.192 106.607 108.800 -0.001 0.000 2.695 192 G HA2 0.493 4.503 3.960 0.084 0.000 0.290 192 G HA3 0.493 4.503 3.960 0.084 0.000 0.290 192 G C 0.059 174.961 174.900 0.004 0.000 1.410 192 G CA -0.280 44.821 45.100 0.002 0.000 0.844 192 G HN 0.764 nan 8.290 nan 0.000 0.478 193 M N -0.185 119.418 119.600 0.006 0.000 2.303 193 M HA -0.168 4.363 4.480 0.084 0.000 0.189 193 M C -1.244 175.060 176.300 0.007 0.000 0.688 193 M CA 0.233 55.538 55.300 0.008 0.000 0.479 193 M CB -0.628 31.979 32.600 0.011 0.000 1.094 193 M HN 0.423 nan 8.290 nan 0.000 0.907 194 L N 2.531 123.756 121.223 0.004 0.000 2.457 194 L HA 0.725 5.115 4.340 0.084 0.000 0.252 194 L C -0.349 176.522 176.870 0.002 0.000 1.132 194 L CA 0.594 55.435 54.840 0.002 0.000 0.938 194 L CB 1.273 43.331 42.059 -0.002 0.000 1.246 194 L HN 0.369 nan 8.230 nan 0.000 0.476 195 A N 4.084 126.906 122.820 0.004 0.000 3.307 195 A HA 0.677 5.047 4.320 0.084 0.000 0.289 195 A C -2.486 175.101 177.584 0.005 0.000 1.138 195 A CA -0.709 51.330 52.037 0.003 0.000 0.860 195 A CB -0.545 18.457 19.000 0.005 0.000 1.318 195 A HN 0.488 nan 8.150 nan 0.000 0.551 196 P HA 0.348 nan 4.420 nan 0.000 0.266 196 P C -0.113 177.189 177.300 0.004 0.000 1.195 196 P CA 0.334 63.436 63.100 0.003 0.000 0.768 196 P CB 1.011 32.707 31.700 -0.007 0.000 0.838 197 S N 2.660 118.367 115.700 0.012 0.000 2.746 197 S HA 0.476 4.996 4.470 0.084 0.000 0.273 197 S C -1.180 173.433 174.600 0.021 0.000 1.172 197 S CA -0.611 57.597 58.200 0.013 0.000 1.116 197 S CB -0.278 62.932 63.200 0.017 0.000 1.057 197 S HN 0.156 nan 8.310 nan 0.000 0.483 198 L N 3.760 124.990 121.223 0.011 0.000 2.334 198 L HA 0.986 5.376 4.340 0.084 0.000 0.276 198 L C 0.318 177.199 176.870 0.018 0.000 1.014 198 L CA -0.182 54.663 54.840 0.009 0.000 0.815 198 L CB 1.294 43.335 42.059 -0.029 0.000 1.268 198 L HN 0.824 nan 8.230 nan 0.000 0.428 199 A N 0.000 122.849 122.820 0.048 0.000 2.254 199 A HA 0.000 4.370 4.320 0.084 0.000 0.244 199 A CA 0.000 52.072 52.037 0.059 0.000 0.836 199 A CB 0.000 19.036 19.000 0.060 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486