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 3f4k_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNTSIHDFDF SFICNYFKLL KRQGPGSPEA TRKAVSFINE LTDDAKIADI DATA SEQUENCE GCGTGGQTLF LADYVKGQIT GIDLFPDFIE IFNENAVKAN CADRVKGITG DATA SEQUENCE SMDNLPFQNE ELDLIWSEGA IYNIGFERGM NEWSKYLKKG GFIAVSEASW DATA SEQUENCE FTSERPAEIE DFWMDAYPEI SVIPTCIDKM ERAGYTPTAH FILPENCWTE DATA SEQUENCE HYFAPQDEVR ETFMKEHAGN KTAMDFMKGQ QYERSLYSKY KDYYGYVFYI DATA SEQUENCE GQKR 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.444 175.510 -0.109 0.000 1.280 4 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 4 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 5 N N -1.301 117.287 118.700 -0.186 0.000 2.863 5 N HA -0.195 4.543 4.740 -0.003 0.000 0.245 5 N C 0.567 176.044 175.510 -0.055 0.000 1.001 5 N CA 1.898 54.812 53.050 -0.226 0.000 0.901 5 N CB -1.096 37.337 38.487 -0.090 0.000 1.124 5 N HN 0.794 nan 8.380 nan 0.000 0.582 6 T N -3.390 111.127 114.554 -0.062 0.000 3.065 6 T HA 0.164 4.512 4.350 -0.003 0.000 0.252 6 T C 0.900 175.616 174.700 0.026 0.000 1.099 6 T CA 0.562 62.649 62.100 -0.021 0.000 1.063 6 T CB 0.175 69.003 68.868 -0.066 0.000 0.948 6 T HN 0.345 nan 8.240 nan 0.000 0.506 7 S N 0.221 115.911 115.700 -0.016 0.000 2.537 7 S HA 0.593 5.061 4.470 -0.003 0.000 0.301 7 S C 0.947 175.605 174.600 0.096 0.000 1.092 7 S CA -1.033 57.169 58.200 0.002 0.000 1.048 7 S CB 1.197 64.354 63.200 -0.072 0.000 1.053 7 S HN 0.199 nan 8.310 nan 0.000 0.501 8 I N 0.547 121.225 120.570 0.180 0.000 2.614 8 I HA -0.118 4.050 4.170 -0.003 0.000 0.258 8 I C 1.597 177.836 176.117 0.204 0.000 1.189 8 I CA 0.999 62.472 61.300 0.289 0.000 1.462 8 I CB -0.575 37.542 38.000 0.196 0.000 1.092 8 I HN 0.733 nan 8.210 nan 0.000 0.442 9 H N 0.569 119.616 119.070 -0.038 0.000 2.559 9 H HA -0.057 4.498 4.556 -0.003 0.000 0.273 9 H C 0.846 176.077 175.328 -0.162 0.000 1.000 9 H CA 0.703 56.700 56.048 -0.084 0.000 1.195 9 H CB -0.405 29.317 29.762 -0.066 0.000 1.368 9 H HN 0.247 nan 8.280 nan 0.000 0.592 10 D N -0.267 120.025 120.400 -0.180 0.000 2.336 10 D HA 0.064 4.702 4.640 -0.003 0.000 0.228 10 D C -0.644 175.188 176.300 -0.780 0.000 1.120 10 D CA 0.214 53.929 54.000 -0.475 0.000 0.839 10 D CB -0.127 40.300 40.800 -0.621 0.000 0.932 10 D HN 0.163 nan 8.370 nan 0.000 0.509 11 F N 0.602 120.467 119.950 -0.141 0.000 2.556 11 F HA 0.237 4.762 4.527 -0.004 0.000 0.314 11 F C 0.623 176.293 175.800 -0.217 0.000 1.106 11 F CA -1.374 56.489 58.000 -0.227 0.000 0.911 11 F CB 1.241 40.110 39.000 -0.218 0.000 1.190 11 F HN -0.366 nan 8.300 nan 0.000 0.448 12 D N 1.431 121.862 120.400 0.053 0.000 2.443 12 D HA -0.057 4.581 4.640 -0.003 0.000 0.234 12 D C 0.921 177.278 176.300 0.096 0.000 1.172 12 D CA 0.514 54.576 54.000 0.103 0.000 0.878 12 D CB 0.500 41.419 40.800 0.200 0.000 1.204 12 D HN 0.348 nan 8.370 nan 0.000 0.453 13 F N 0.710 120.715 119.950 0.090 0.000 2.293 13 F HA -0.140 4.386 4.527 -0.002 0.000 0.297 13 F C 2.598 178.314 175.800 -0.141 0.000 1.089 13 F CA 1.005 58.999 58.000 -0.010 0.000 1.377 13 F CB -0.276 38.719 39.000 -0.008 0.000 1.051 13 F HN 0.311 nan 8.300 nan 0.000 0.511 14 S N -1.117 114.736 115.700 0.254 0.000 2.515 14 S HA -0.173 4.295 4.470 -0.003 0.000 0.231 14 S C 1.831 176.508 174.600 0.128 0.000 0.987 14 S CA 0.523 58.890 58.200 0.278 0.000 0.936 14 S CB -0.982 62.431 63.200 0.355 0.000 0.766 14 S HN 0.321 nan 8.310 nan 0.000 0.528 15 F N 1.971 121.901 119.950 -0.033 0.000 2.243 15 F HA 0.406 4.931 4.527 -0.003 0.000 0.287 15 F C 1.816 177.453 175.800 -0.270 0.000 1.067 15 F CA 0.071 57.998 58.000 -0.122 0.000 1.304 15 F CB -0.274 38.667 39.000 -0.097 0.000 1.087 15 F HN 0.091 nan 8.300 nan 0.000 0.513 16 I N -0.531 120.097 120.570 0.095 0.000 2.454 16 I HA -0.348 3.820 4.170 -0.003 0.000 0.254 16 I C 2.037 178.287 176.117 0.221 0.000 1.156 16 I CA 0.997 62.306 61.300 0.015 0.000 1.433 16 I CB -0.634 37.449 38.000 0.138 0.000 1.082 16 I HN 0.240 nan 8.210 nan 0.000 0.432 17 C N -0.006 119.279 119.300 -0.025 0.000 2.533 17 C HA 0.013 4.472 4.460 -0.003 0.000 0.272 17 C C 2.420 177.429 174.990 0.031 0.000 1.371 17 C CA 0.283 59.218 59.018 -0.139 0.000 1.758 17 C CB -1.430 25.486 27.740 -1.373 0.000 1.972 17 C HN 0.536 nan 8.230 nan 0.000 0.522 18 N N -0.050 118.647 118.700 -0.006 0.000 2.459 18 N HA -0.138 4.600 4.740 -0.003 0.000 0.181 18 N C 1.342 176.924 175.510 0.120 0.000 1.046 18 N CA 1.008 54.083 53.050 0.041 0.000 0.904 18 N CB -0.245 38.177 38.487 -0.108 0.000 0.964 18 N HN 0.666 nan 8.380 nan 0.000 0.444 19 Y N -0.807 119.464 120.300 -0.049 0.000 2.266 19 Y HA 0.185 4.733 4.550 -0.003 0.000 0.294 19 Y C 1.216 177.063 175.900 -0.088 0.000 1.127 19 Y CA 0.920 58.932 58.100 -0.146 0.000 1.140 19 Y CB -0.440 37.763 38.460 -0.429 0.000 1.071 19 Y HN -0.047 nan 8.280 nan 0.000 0.525 20 F N 2.056 122.136 119.950 0.216 0.000 2.451 20 F HA -0.069 4.456 4.527 -0.003 0.000 0.299 20 F C 2.210 178.149 175.800 0.233 0.000 1.101 20 F CA 1.434 59.548 58.000 0.190 0.000 1.436 20 F CB -0.370 38.867 39.000 0.394 0.000 1.074 20 F HN 0.156 nan 8.300 nan 0.000 0.553 21 K N 0.466 121.184 120.400 0.530 0.000 2.439 21 K HA -0.063 4.255 4.320 -0.003 0.000 0.197 21 K C 1.312 178.031 176.600 0.199 0.000 1.041 21 K CA 1.149 57.730 56.287 0.489 0.000 0.970 21 K CB -0.425 32.335 32.500 0.434 0.000 0.773 21 K HN 0.349 nan 8.250 nan 0.000 0.479 22 L N 0.994 122.247 121.223 0.049 0.000 2.558 22 L HA 0.220 4.558 4.340 -0.003 0.000 0.225 22 L C 0.618 177.443 176.870 -0.074 0.000 1.128 22 L CA -0.056 54.757 54.840 -0.046 0.000 0.868 22 L CB -0.063 41.902 42.059 -0.157 0.000 1.006 22 L HN 0.120 nan 8.230 nan 0.000 0.454 23 L N -1.184 120.012 121.223 -0.043 0.000 2.319 23 L HA 0.326 4.664 4.340 -0.003 0.000 0.267 23 L C 0.939 177.836 176.870 0.045 0.000 1.011 23 L CA -0.605 54.227 54.840 -0.013 0.000 0.818 23 L CB 1.884 43.935 42.059 -0.014 0.000 1.316 23 L HN -0.167 nan 8.230 nan 0.000 0.432 24 K N 0.296 120.727 120.400 0.051 0.000 2.137 24 K HA 0.122 4.440 4.320 -0.003 0.000 0.202 24 K C 0.101 176.741 176.600 0.066 0.000 1.052 24 K CA 0.886 57.201 56.287 0.046 0.000 0.961 24 K CB 0.253 32.793 32.500 0.067 0.000 0.741 24 K HN 0.423 nan 8.250 nan 0.000 0.452 25 R N 0.435 121.010 120.500 0.125 0.000 2.599 25 R HA 0.182 4.520 4.340 -0.003 0.000 0.295 25 R C -0.265 176.171 176.300 0.227 0.000 0.963 25 R CA -0.405 55.777 56.100 0.136 0.000 0.883 25 R CB 1.597 31.990 30.300 0.156 0.000 1.171 25 R HN -0.105 nan 8.270 nan 0.000 0.450 26 Q N 0.203 120.058 119.800 0.091 0.000 2.220 26 Q HA 0.307 4.645 4.340 -0.003 0.000 0.205 26 Q C 0.033 175.992 176.000 -0.068 0.000 0.865 26 Q CA -0.129 55.700 55.803 0.043 0.000 0.960 26 Q CB 1.815 30.391 28.738 -0.270 0.000 1.097 26 Q HN 0.793 nan 8.270 nan 0.000 0.493 27 G N -0.632 108.050 108.800 -0.196 0.000 2.601 27 G HA2 0.469 4.428 3.960 -0.003 0.000 0.291 27 G HA3 0.469 4.428 3.960 -0.003 0.000 0.291 27 G C -3.121 171.201 174.900 -0.964 0.000 1.456 27 G CA -1.298 43.324 45.100 -0.796 0.000 0.804 27 G HN -0.271 nan 8.290 nan 0.000 0.499 28 P HA 0.451 nan 4.420 nan 0.000 0.267 28 P C 0.603 177.463 177.300 -0.732 0.000 1.201 28 P CA 1.142 63.433 63.100 -1.349 0.000 0.775 28 P CB 1.087 31.373 31.700 -2.355 0.000 0.854 29 G N -0.362 108.199 108.800 -0.399 0.000 2.320 29 G HA2 0.506 4.464 3.960 -0.003 0.000 0.297 29 G HA3 0.506 4.464 3.960 -0.003 0.000 0.297 29 G C -1.471 173.339 174.900 -0.150 0.000 1.344 29 G CA 0.071 45.080 45.100 -0.153 0.000 0.851 29 G HN 0.810 nan 8.290 nan 0.000 0.567 30 S N -1.338 114.270 115.700 -0.154 0.000 2.611 30 S HA 0.689 5.157 4.470 -0.003 0.000 0.270 30 S C -2.823 171.544 174.600 -0.389 0.000 1.131 30 S CA -0.247 57.653 58.200 -0.501 0.000 0.826 30 S CB 1.653 64.607 63.200 -0.409 0.000 1.095 30 S HN 0.365 nan 8.310 nan 0.000 0.461 31 P HA 0.020 nan 4.420 nan 0.000 0.217 31 P C 0.958 178.152 177.300 -0.177 0.000 1.150 31 P CA 1.376 64.196 63.100 -0.467 0.000 0.832 31 P CB 0.018 31.354 31.700 -0.607 0.000 0.787 32 E N -0.241 119.848 120.200 -0.185 0.000 2.077 32 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 32 E C 2.128 178.651 176.600 -0.129 0.000 0.989 32 E CA 1.527 57.830 56.400 -0.162 0.000 0.800 32 E CB -1.251 28.383 29.700 -0.110 0.000 0.746 32 E HN 0.128 nan 8.360 nan 0.000 0.452 33 A N 0.192 123.017 122.820 0.009 0.000 1.930 33 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 33 A C 2.345 180.065 177.584 0.228 0.000 1.175 33 A CA 1.955 54.135 52.037 0.239 0.000 0.627 33 A CB -0.904 18.345 19.000 0.415 0.000 0.815 33 A HN 0.257 nan 8.150 nan 0.000 0.443 34 T N -0.796 113.881 114.554 0.206 0.000 2.737 34 T HA -0.126 4.223 4.350 -0.003 0.000 0.265 34 T C 2.092 176.787 174.700 -0.009 0.000 1.038 34 T CA 1.403 63.686 62.100 0.305 0.000 1.144 34 T CB -0.243 68.871 68.868 0.409 0.000 0.866 34 T HN 0.581 nan 8.240 nan 0.000 0.434 35 R N 1.172 121.433 120.500 -0.398 0.000 2.091 35 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 35 R C 2.380 178.401 176.300 -0.465 0.000 1.136 35 R CA 1.859 57.450 56.100 -0.850 0.000 0.959 35 R CB -0.173 29.477 30.300 -1.083 0.000 0.856 35 R HN 0.260 nan 8.270 nan 0.000 0.437 36 K N -0.218 119.966 120.400 -0.360 0.000 2.097 36 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 36 K C 1.906 178.366 176.600 -0.234 0.000 1.050 36 K CA 1.330 57.363 56.287 -0.424 0.000 0.938 36 K CB -0.121 31.981 32.500 -0.664 0.000 0.718 36 K HN 0.292 nan 8.250 nan 0.000 0.442 37 A N 0.287 123.085 122.820 -0.038 0.000 1.930 37 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 37 A C 2.159 179.781 177.584 0.062 0.000 1.175 37 A CA 1.433 53.469 52.037 -0.000 0.000 0.627 37 A CB -0.516 17.931 19.000 -0.922 0.000 0.815 37 A HN 0.155 nan 8.150 nan 0.000 0.443 38 V N 1.218 121.152 119.914 0.033 0.000 2.594 38 V HA -0.221 3.898 4.120 -0.003 0.000 0.253 38 V C 2.835 178.830 176.094 -0.165 0.000 1.069 38 V CA 2.127 64.427 62.300 0.001 0.000 1.082 38 V CB -0.854 30.948 31.823 -0.036 0.000 0.680 38 V HN 0.821 nan 8.190 nan 0.000 0.469 39 S N -0.331 115.169 115.700 -0.333 0.000 2.500 39 S HA -0.108 4.360 4.470 -0.003 0.000 0.239 39 S C 1.495 175.782 174.600 -0.522 0.000 0.989 39 S CA 1.241 59.154 58.200 -0.479 0.000 0.951 39 S CB -0.561 62.238 63.200 -0.668 0.000 0.759 39 S HN 0.520 nan 8.310 nan 0.000 0.523 40 F N 1.885 121.742 119.950 -0.155 0.000 2.749 40 F HA 0.475 5.000 4.527 -0.003 0.000 0.300 40 F C 0.999 176.535 175.800 -0.439 0.000 1.103 40 F CA -1.240 56.656 58.000 -0.174 0.000 1.342 40 F CB -0.140 38.819 39.000 -0.067 0.000 1.098 40 F HN 0.302 nan 8.300 nan 0.000 0.586 41 I N -2.683 117.616 120.570 -0.452 0.000 3.204 41 I HA 0.481 4.649 4.170 -0.003 0.000 0.313 41 I C 0.009 175.779 176.117 -0.579 0.000 1.082 41 I CA -1.085 59.526 61.300 -1.149 0.000 1.033 41 I CB 0.742 38.288 38.000 -0.756 0.000 1.304 41 I HN -0.297 nan 8.210 nan 0.000 0.536 42 N N 1.968 120.426 118.700 -0.403 0.000 2.530 42 N HA 0.142 4.880 4.740 -0.003 0.000 0.277 42 N C -0.654 174.844 175.510 -0.020 0.000 1.168 42 N CA -0.257 52.772 53.050 -0.035 0.000 0.979 42 N CB 0.922 39.518 38.487 0.182 0.000 1.141 42 N HN 0.668 nan 8.380 nan 0.000 0.459 43 E N 1.198 121.395 120.200 -0.006 0.000 2.413 43 E HA 0.101 4.449 4.350 -0.003 0.000 0.263 43 E C -0.575 176.038 176.600 0.022 0.000 1.015 43 E CA -0.103 56.295 56.400 -0.003 0.000 0.916 43 E CB 0.509 30.206 29.700 -0.005 0.000 0.947 43 E HN 0.344 nan 8.360 nan 0.000 0.440 44 L N 2.775 124.008 121.223 0.017 0.000 2.332 44 L HA 0.473 4.811 4.340 -0.003 0.000 0.269 44 L C 0.637 177.516 176.870 0.015 0.000 1.016 44 L CA -0.903 53.952 54.840 0.025 0.000 0.809 44 L CB 1.753 43.827 42.059 0.026 0.000 1.280 44 L HN 0.692 nan 8.230 nan 0.000 0.447 45 T N -4.565 109.998 114.554 0.016 0.000 2.889 45 T HA 0.229 4.577 4.350 -0.003 0.000 0.278 45 T C 0.448 175.151 174.700 0.005 0.000 0.995 45 T CA -0.716 61.390 62.100 0.010 0.000 0.966 45 T CB 1.242 70.118 68.868 0.013 0.000 1.237 45 T HN 0.480 nan 8.240 nan 0.000 0.591 46 D N 0.237 120.639 120.400 0.002 0.000 2.310 46 D HA -0.031 4.607 4.640 -0.003 0.000 0.212 46 D C 0.763 177.066 176.300 0.004 0.000 0.965 46 D CA 0.779 54.779 54.000 -0.001 0.000 0.879 46 D CB -0.042 40.756 40.800 -0.003 0.000 0.921 46 D HN 0.543 nan 8.370 nan 0.000 0.510 47 D N 0.472 120.877 120.400 0.008 0.000 2.328 47 D HA 0.131 4.769 4.640 -0.003 0.000 0.221 47 D C 0.677 176.985 176.300 0.014 0.000 1.072 47 D CA 0.012 54.019 54.000 0.012 0.000 0.850 47 D CB 0.333 41.142 40.800 0.014 0.000 0.922 47 D HN 0.034 nan 8.370 nan 0.000 0.516 48 A N 0.905 123.733 122.820 0.013 0.000 2.386 48 A HA 0.297 4.615 4.320 -0.003 0.000 0.248 48 A C 0.356 177.942 177.584 0.003 0.000 1.082 48 A CA -0.074 51.972 52.037 0.015 0.000 0.789 48 A CB 0.656 19.668 19.000 0.020 0.000 1.025 48 A HN -0.079 nan 8.150 nan 0.000 0.490 49 K N 0.984 121.379 120.400 -0.009 0.000 2.358 49 K HA 0.558 4.876 4.320 -0.003 0.000 0.260 49 K C -1.648 174.908 176.600 -0.074 0.000 0.956 49 K CA -0.177 56.086 56.287 -0.041 0.000 0.834 49 K CB 1.535 34.001 32.500 -0.057 0.000 1.102 49 K HN 0.521 nan 8.250 nan 0.000 0.431 50 I N 1.842 122.369 120.570 -0.071 0.000 2.569 50 I HA 0.485 4.653 4.170 -0.003 0.000 0.296 50 I C -0.600 175.455 176.117 -0.103 0.000 1.028 50 I CA -0.589 60.670 61.300 -0.067 0.000 1.082 50 I CB 2.164 40.151 38.000 -0.021 0.000 1.264 50 I HN 0.614 nan 8.210 nan 0.000 0.429 51 A N 2.845 125.590 122.820 -0.124 0.000 2.356 51 A HA 0.704 5.022 4.320 -0.003 0.000 0.310 51 A C -1.391 176.186 177.584 -0.012 0.000 1.075 51 A CA -0.450 51.524 52.037 -0.105 0.000 0.746 51 A CB 1.062 19.875 19.000 -0.311 0.000 1.221 51 A HN 0.623 nan 8.150 nan 0.000 0.443 52 D N 2.880 123.302 120.400 0.036 0.000 2.460 52 D HA 0.385 5.023 4.640 -0.003 0.000 0.232 52 D C -0.311 175.993 176.300 0.008 0.000 1.079 52 D CA -0.313 53.746 54.000 0.099 0.000 0.864 52 D CB 0.420 41.315 40.800 0.158 0.000 1.048 52 D HN 0.285 nan 8.370 nan 0.000 0.523 53 I N 2.582 123.076 120.570 -0.126 0.000 2.416 53 I HA 0.325 4.493 4.170 -0.003 0.000 0.288 53 I C 1.568 177.642 176.117 -0.072 0.000 1.051 53 I CA -0.288 60.893 61.300 -0.198 0.000 1.375 53 I CB 0.256 37.883 38.000 -0.622 0.000 1.407 53 I HN 0.735 nan 8.210 nan 0.000 0.516 54 G N 4.865 113.669 108.800 0.007 0.000 2.289 54 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.280 54 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.280 54 G C 0.890 175.823 174.900 0.055 0.000 1.089 54 G CA 0.161 45.267 45.100 0.009 0.000 0.939 54 G HN 0.996 nan 8.290 nan 0.000 0.499 55 C N -1.259 118.100 119.300 0.098 0.000 2.432 55 C HA 0.474 4.932 4.460 -0.003 0.000 0.282 55 C C 2.667 177.730 174.990 0.122 0.000 1.388 55 C CA 0.712 59.819 59.018 0.149 0.000 1.777 55 C CB -1.241 26.623 27.740 0.206 0.000 1.882 55 C HN 2.490 nan 8.230 nan 0.000 0.520 56 G N 1.448 110.288 108.800 0.067 0.000 2.583 56 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.292 56 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.292 56 G C 0.864 175.731 174.900 -0.055 0.000 1.203 56 G CA 2.033 46.987 45.100 -0.243 0.000 0.987 56 G HN 1.293 nan 8.290 nan 0.000 0.554 57 T N -1.084 113.366 114.554 -0.173 0.000 3.148 57 T HA 0.420 4.768 4.350 -0.003 0.000 0.253 57 T C 2.404 177.149 174.700 0.074 0.000 1.134 57 T CA 1.579 63.717 62.100 0.063 0.000 1.051 57 T CB 0.016 68.896 68.868 0.020 0.000 0.959 57 T HN 2.774 nan 8.240 nan 0.000 0.525 58 G N 0.261 109.124 108.800 0.105 0.000 2.157 58 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.248 58 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.248 58 G C 1.137 175.907 174.900 -0.218 0.000 0.979 58 G CA 0.035 45.075 45.100 -0.101 0.000 0.650 58 G HN 0.863 nan 8.290 nan 0.000 0.529 59 G N 0.951 109.676 108.800 -0.125 0.000 2.529 59 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 59 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.219 59 G C 1.768 176.598 174.900 -0.117 0.000 1.177 59 G CA 2.091 47.108 45.100 -0.138 0.000 0.773 59 G HN 1.027 nan 8.290 nan 0.000 0.573 60 Q N 0.378 120.218 119.800 0.067 0.000 2.230 60 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 60 Q C 2.130 178.165 176.000 0.059 0.000 0.963 60 Q CA 1.933 57.860 55.803 0.208 0.000 0.866 60 Q CB -1.391 27.518 28.738 0.285 0.000 0.931 60 Q HN 0.391 nan 8.270 nan 0.000 0.452 61 T N 2.202 116.732 114.554 -0.039 0.000 2.833 61 T HA 0.020 4.368 4.350 -0.003 0.000 0.269 61 T C 2.002 176.561 174.700 -0.234 0.000 1.054 61 T CA 1.167 63.202 62.100 -0.108 0.000 1.135 61 T CB -0.132 68.742 68.868 0.010 0.000 0.869 61 T HN 0.198 nan 8.240 nan 0.000 0.466 62 L N -0.602 120.406 121.223 -0.358 0.000 2.240 62 L HA 0.092 4.430 4.340 -0.003 0.000 0.211 62 L C 2.111 178.727 176.870 -0.423 0.000 1.106 62 L CA 0.870 55.444 54.840 -0.442 0.000 0.793 62 L CB -0.480 41.235 42.059 -0.572 0.000 0.927 62 L HN 0.189 nan 8.230 nan 0.000 0.446 63 F N -0.333 119.503 119.950 -0.190 0.000 2.293 63 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 63 F C 2.164 177.797 175.800 -0.277 0.000 1.089 63 F CA 0.657 58.527 58.000 -0.218 0.000 1.377 63 F CB -0.566 38.412 39.000 -0.037 0.000 1.051 63 F HN -0.029 nan 8.300 nan 0.000 0.511 64 L N 0.528 121.694 121.223 -0.095 0.000 2.093 64 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 64 L C 2.264 178.991 176.870 -0.238 0.000 1.085 64 L CA 1.824 56.502 54.840 -0.270 0.000 0.755 64 L CB -1.106 40.575 42.059 -0.631 0.000 0.904 64 L HN 0.032 nan 8.230 nan 0.000 0.435 65 A N -1.260 121.418 122.820 -0.236 0.000 2.121 65 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 65 A C 1.834 179.284 177.584 -0.222 0.000 1.154 65 A CA 1.474 53.391 52.037 -0.200 0.000 0.679 65 A CB -0.571 18.318 19.000 -0.186 0.000 0.795 65 A HN 0.512 nan 8.150 nan 0.000 0.458 66 D N -1.613 118.579 120.400 -0.345 0.000 2.249 66 D HA -0.027 4.611 4.640 -0.003 0.000 0.205 66 D C 0.820 176.855 176.300 -0.440 0.000 0.962 66 D CA 1.038 54.772 54.000 -0.443 0.000 0.860 66 D CB -0.101 40.313 40.800 -0.644 0.000 0.955 66 D HN 0.614 nan 8.370 nan 0.000 0.505 67 Y N -0.145 120.112 120.300 -0.072 0.000 2.458 67 Y HA 0.169 4.717 4.550 -0.003 0.000 0.254 67 Y C 0.860 176.706 175.900 -0.091 0.000 1.120 67 Y CA -0.519 57.532 58.100 -0.082 0.000 1.282 67 Y CB 0.416 38.820 38.460 -0.093 0.000 1.109 67 Y HN -0.242 nan 8.280 nan 0.000 0.526 68 V N -2.810 117.104 119.914 0.001 0.000 3.007 68 V HA 0.582 4.700 4.120 -0.003 0.000 0.311 68 V C -0.696 175.373 176.094 -0.042 0.000 1.120 68 V CA -1.738 60.550 62.300 -0.020 0.000 0.980 68 V CB 2.453 34.254 31.823 -0.037 0.000 1.033 68 V HN -0.101 nan 8.190 nan 0.000 0.429 69 K N 1.545 121.929 120.400 -0.026 0.000 2.109 69 K HA 0.862 5.180 4.320 -0.003 0.000 0.243 69 K C 0.255 176.843 176.600 -0.020 0.000 1.006 69 K CA 0.175 56.447 56.287 -0.025 0.000 0.917 69 K CB 1.378 33.870 32.500 -0.014 0.000 1.081 69 K HN 1.759 nan 8.250 nan 0.000 0.468 70 G N 0.324 109.113 108.800 -0.017 0.000 2.497 70 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.686 70 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.686 70 G C -1.534 173.360 174.900 -0.011 0.000 1.288 70 G CA -0.987 44.107 45.100 -0.010 0.000 0.899 70 G HN 0.307 nan 8.290 nan 0.000 0.608 71 Q N -0.213 119.586 119.800 -0.001 0.000 2.295 71 Q HA 0.510 4.849 4.340 -0.003 0.000 0.259 71 Q C 0.345 176.351 176.000 0.010 0.000 0.976 71 Q CA 0.122 55.931 55.803 0.009 0.000 0.923 71 Q CB 1.249 30.000 28.738 0.021 0.000 1.185 71 Q HN 0.504 nan 8.270 nan 0.000 0.410 72 I N 2.059 122.642 120.570 0.022 0.000 2.362 72 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 72 I C -0.071 176.096 176.117 0.082 0.000 0.994 72 I CA -0.432 60.888 61.300 0.033 0.000 1.158 72 I CB 1.775 39.785 38.000 0.016 0.000 1.315 72 I HN 0.262 nan 8.210 nan 0.000 0.451 73 T N 4.877 119.480 114.554 0.082 0.000 2.756 73 T HA 0.413 4.761 4.350 -0.003 0.000 0.290 73 T C 0.327 175.049 174.700 0.036 0.000 0.985 73 T CA -0.574 61.579 62.100 0.088 0.000 0.955 73 T CB 1.280 70.272 68.868 0.208 0.000 0.930 73 T HN 0.755 nan 8.240 nan 0.000 0.451 74 G N 2.975 111.694 108.800 -0.136 0.000 2.338 74 G HA2 0.641 4.599 3.960 -0.003 0.000 0.298 74 G HA3 0.641 4.599 3.960 -0.003 0.000 0.298 74 G C -0.543 174.158 174.900 -0.332 0.000 1.140 74 G CA -0.525 44.404 45.100 -0.285 0.000 0.860 74 G HN 0.735 nan 8.290 nan 0.000 0.470 75 I N 1.525 122.006 120.570 -0.148 0.000 2.433 75 I HA 0.403 4.571 4.170 -0.003 0.000 0.292 75 I C -0.866 175.255 176.117 0.007 0.000 1.001 75 I CA -0.572 60.669 61.300 -0.099 0.000 1.119 75 I CB 2.453 40.415 38.000 -0.064 0.000 1.289 75 I HN 0.437 nan 8.210 nan 0.000 0.438 76 D N 3.537 123.962 120.400 0.041 0.000 2.602 76 D HA 0.395 5.033 4.640 -0.003 0.000 0.236 76 D C 0.250 176.619 176.300 0.115 0.000 1.209 76 D CA -0.583 53.540 54.000 0.205 0.000 0.831 76 D CB 2.300 43.264 40.800 0.272 0.000 1.478 76 D HN 0.323 nan 8.370 nan 0.000 0.438 77 L N 0.881 122.137 121.223 0.054 0.000 2.068 77 L HA 0.187 4.525 4.340 -0.003 0.000 0.204 77 L C 0.638 177.487 176.870 -0.035 0.000 1.076 77 L CA 0.535 55.272 54.840 -0.171 0.000 0.753 77 L CB 0.004 41.691 42.059 -0.620 0.000 0.910 77 L HN 0.428 nan 8.230 nan 0.000 0.439 78 F N 2.396 122.278 119.950 -0.114 0.000 2.471 78 F HA 0.156 4.682 4.527 -0.002 0.000 0.365 78 F C -1.157 174.595 175.800 -0.080 0.000 1.095 78 F CA -2.804 55.104 58.000 -0.154 0.000 1.174 78 F CB 0.615 39.425 39.000 -0.315 0.000 1.105 78 F HN -0.097 nan 8.300 nan 0.000 0.535 79 P HA -0.194 nan 4.420 nan 0.000 0.220 79 P C 0.900 178.082 177.300 -0.198 0.000 1.148 79 P CA 1.360 64.307 63.100 -0.256 0.000 0.803 79 P CB 0.280 31.804 31.700 -0.293 0.000 0.782 80 D N -0.921 119.251 120.400 -0.379 0.000 2.144 80 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 80 D C 1.798 178.215 176.300 0.195 0.000 0.984 80 D CA 0.989 54.925 54.000 -0.108 0.000 0.834 80 D CB -0.283 40.461 40.800 -0.092 0.000 0.955 80 D HN 0.103 nan 8.370 nan 0.000 0.465 81 F N 1.087 121.193 119.950 0.260 0.000 2.146 81 F HA -0.094 4.431 4.527 -0.003 0.000 0.298 81 F C 2.382 178.299 175.800 0.195 0.000 1.096 81 F CA 0.147 58.301 58.000 0.256 0.000 1.275 81 F CB -0.642 38.536 39.000 0.297 0.000 1.008 81 F HN -0.055 nan 8.300 nan 0.000 0.480 82 I N 0.139 120.892 120.570 0.306 0.000 2.226 82 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 82 I C 2.406 178.626 176.117 0.172 0.000 1.100 82 I CA 1.280 62.672 61.300 0.152 0.000 1.374 82 I CB -1.296 36.712 38.000 0.013 0.000 1.057 82 I HN 0.261 nan 8.210 nan 0.000 0.413 83 E N 0.991 121.269 120.200 0.131 0.000 2.085 83 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 83 E C 2.239 178.928 176.600 0.149 0.000 0.994 83 E CA 1.266 57.728 56.400 0.104 0.000 0.801 83 E CB 0.172 29.906 29.700 0.056 0.000 0.743 83 E HN 0.248 nan 8.360 nan 0.000 0.453 84 I N 0.681 121.373 120.570 0.202 0.000 2.252 84 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 84 I C 2.305 178.534 176.117 0.188 0.000 1.102 84 I CA 1.005 62.417 61.300 0.187 0.000 1.385 84 I CB -1.328 36.812 38.000 0.233 0.000 1.064 84 I HN 0.214 nan 8.210 nan 0.000 0.414 85 F N 2.579 122.574 119.950 0.076 0.000 2.069 85 F HA -0.287 4.238 4.527 -0.002 0.000 0.298 85 F C 2.379 178.184 175.800 0.009 0.000 1.113 85 F CA 1.807 59.828 58.000 0.034 0.000 1.214 85 F CB -0.187 38.842 39.000 0.049 0.000 0.978 85 F HN 0.126 nan 8.300 nan 0.000 0.474 86 N N 0.521 119.467 118.700 0.410 0.000 2.309 86 N HA -0.147 4.591 4.740 -0.003 0.000 0.182 86 N C 1.659 177.222 175.510 0.089 0.000 1.018 86 N CA 1.296 54.494 53.050 0.247 0.000 0.876 86 N CB -0.340 38.255 38.487 0.180 0.000 0.972 86 N HN 0.554 nan 8.380 nan 0.000 0.434 87 E N 0.501 120.743 120.200 0.071 0.000 2.072 87 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 87 E C 1.249 177.835 176.600 -0.024 0.000 0.982 87 E CA 0.597 57.012 56.400 0.025 0.000 0.803 87 E CB 0.076 29.797 29.700 0.035 0.000 0.755 87 E HN 0.303 nan 8.360 nan 0.000 0.453 88 N N 0.694 119.357 118.700 -0.062 0.000 2.188 88 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 88 N C 1.614 177.018 175.510 -0.177 0.000 1.018 88 N CA 1.130 54.099 53.050 -0.135 0.000 0.858 88 N CB -0.260 38.109 38.487 -0.197 0.000 0.989 88 N HN 0.103 nan 8.380 nan 0.000 0.426 89 A N 0.574 123.277 122.820 -0.194 0.000 1.930 89 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 89 A C 2.471 179.999 177.584 -0.094 0.000 1.175 89 A CA 1.053 52.985 52.037 -0.174 0.000 0.627 89 A CB -0.621 18.309 19.000 -0.117 0.000 0.815 89 A HN 0.098 nan 8.150 nan 0.000 0.443 90 V N 0.172 120.053 119.914 -0.056 0.000 2.307 90 V HA -0.237 3.882 4.120 -0.003 0.000 0.245 90 V C 2.366 178.431 176.094 -0.049 0.000 1.045 90 V CA 2.260 64.538 62.300 -0.036 0.000 1.024 90 V CB -0.577 31.237 31.823 -0.015 0.000 0.651 90 V HN 0.547 nan 8.190 nan 0.000 0.449 91 K N 0.367 120.733 120.400 -0.058 0.000 2.283 91 K HA -0.032 4.286 4.320 -0.003 0.000 0.202 91 K C 1.809 178.364 176.600 -0.075 0.000 1.048 91 K CA 1.310 57.561 56.287 -0.059 0.000 0.948 91 K CB -0.224 32.241 32.500 -0.059 0.000 0.742 91 K HN 0.472 nan 8.250 nan 0.000 0.458 92 A N 1.019 123.778 122.820 -0.101 0.000 2.308 92 A HA 0.064 4.383 4.320 -0.003 0.000 0.217 92 A C -0.272 177.255 177.584 -0.095 0.000 1.216 92 A CA -0.195 51.772 52.037 -0.116 0.000 0.864 92 A CB -0.395 18.501 19.000 -0.173 0.000 0.902 92 A HN 0.453 nan 8.150 nan 0.000 0.499 93 N N -1.427 117.229 118.700 -0.073 0.000 2.696 93 N HA -0.209 4.529 4.740 -0.003 0.000 0.256 93 N C 0.183 175.657 175.510 -0.061 0.000 1.031 93 N CA 0.690 53.706 53.050 -0.057 0.000 0.730 93 N CB -1.807 36.650 38.487 -0.049 0.000 0.894 93 N HN 0.958 nan 8.380 nan 0.000 0.544 94 C N -3.819 115.441 119.300 -0.066 0.000 3.680 94 C HA 0.717 5.175 4.460 -0.003 0.000 0.301 94 C C 1.565 176.530 174.990 -0.042 0.000 2.566 94 C CA -0.145 58.835 59.018 -0.063 0.000 1.614 94 C CB -0.329 27.355 27.740 -0.093 0.000 3.388 94 C HN 0.548 nan 8.230 nan 0.000 0.384 95 A N 1.705 124.509 122.820 -0.026 0.000 2.239 95 A HA 0.025 4.343 4.320 -0.003 0.000 0.209 95 A C 1.911 179.505 177.584 0.016 0.000 1.171 95 A CA 1.613 53.653 52.037 0.006 0.000 0.768 95 A CB -0.307 18.700 19.000 0.010 0.000 0.790 95 A HN 0.836 nan 8.150 nan 0.000 0.478 96 D N 0.357 120.758 120.400 0.002 0.000 2.240 96 D HA -0.144 4.494 4.640 -0.003 0.000 0.206 96 D C 1.660 177.966 176.300 0.010 0.000 0.963 96 D CA 1.063 55.066 54.000 0.005 0.000 0.863 96 D CB -0.345 40.453 40.800 -0.004 0.000 0.973 96 D HN 0.701 nan 8.370 nan 0.000 0.501 97 R N 0.208 120.710 120.500 0.005 0.000 2.404 97 R HA 0.325 4.663 4.340 -0.003 0.000 0.237 97 R C -0.179 176.136 176.300 0.025 0.000 0.907 97 R CA -0.171 55.934 56.100 0.007 0.000 1.063 97 R CB 0.717 31.010 30.300 -0.012 0.000 1.134 97 R HN -0.080 nan 8.270 nan 0.000 0.529 98 V N 2.456 122.395 119.914 0.041 0.000 2.349 98 V HA 0.380 4.498 4.120 -0.003 0.000 0.284 98 V C -0.768 175.463 176.094 0.228 0.000 1.014 98 V CA -0.691 61.674 62.300 0.108 0.000 0.826 98 V CB 1.336 33.166 31.823 0.011 0.000 1.009 98 V HN 0.181 nan 8.190 nan 0.000 0.431 99 K N 2.815 123.363 120.400 0.246 0.000 2.371 99 K HA 0.786 5.104 4.320 -0.003 0.000 0.251 99 K C 0.029 176.608 176.600 -0.034 0.000 0.934 99 K CA -0.683 55.717 56.287 0.187 0.000 0.798 99 K CB 2.926 35.467 32.500 0.068 0.000 1.204 99 K HN 0.746 nan 8.250 nan 0.000 0.427 100 G N 2.273 110.945 108.800 -0.213 0.000 2.416 100 G HA2 0.723 4.681 3.960 -0.003 0.000 0.329 100 G HA3 0.723 4.681 3.960 -0.003 0.000 0.329 100 G C -0.553 174.171 174.900 -0.294 0.000 1.173 100 G CA -0.731 43.968 45.100 -0.668 0.000 0.929 100 G HN 0.663 nan 8.290 nan 0.000 0.475 101 I N -0.867 119.537 120.570 -0.276 0.000 2.865 101 I HA 0.715 4.883 4.170 -0.003 0.000 0.302 101 I C 0.159 176.186 176.117 -0.150 0.000 1.140 101 I CA -1.064 60.133 61.300 -0.173 0.000 1.021 101 I CB 2.444 40.346 38.000 -0.162 0.000 1.233 101 I HN 0.552 nan 8.210 nan 0.000 0.427 102 T N 1.118 115.603 114.554 -0.115 0.000 2.904 102 T HA 0.814 5.162 4.350 -0.003 0.000 0.290 102 T C 0.200 174.837 174.700 -0.105 0.000 1.018 102 T CA 0.094 62.138 62.100 -0.094 0.000 1.075 102 T CB 1.274 70.084 68.868 -0.097 0.000 0.986 102 T HN 1.495 nan 8.240 nan 0.000 0.523 103 G N 0.643 109.390 108.800 -0.088 0.000 2.316 103 G HA2 0.463 4.421 3.960 -0.003 0.000 0.296 103 G HA3 0.463 4.421 3.960 -0.003 0.000 0.296 103 G C -0.769 174.099 174.900 -0.054 0.000 1.399 103 G CA -0.483 44.563 45.100 -0.090 0.000 0.833 103 G HN 1.214 nan 8.290 nan 0.000 0.565 104 S N -0.577 115.102 115.700 -0.035 0.000 2.610 104 S HA 0.472 4.940 4.470 -0.003 0.000 0.273 104 S C 1.316 175.999 174.600 0.138 0.000 1.274 104 S CA -0.027 58.189 58.200 0.025 0.000 1.023 104 S CB 1.772 64.986 63.200 0.023 0.000 0.962 104 S HN 0.941 nan 8.310 nan 0.000 0.523 105 M N 1.191 120.978 119.600 0.312 0.000 2.558 105 M HA 0.020 4.498 4.480 -0.003 0.000 0.255 105 M C 0.014 176.597 176.300 0.471 0.000 1.113 105 M CA 0.895 56.456 55.300 0.436 0.000 1.097 105 M CB -0.057 32.918 32.600 0.625 0.000 1.426 105 M HN 0.850 nan 8.290 nan 0.000 0.488 106 D N -0.359 120.231 120.400 0.318 0.000 2.892 106 D HA 0.141 4.779 4.640 -0.003 0.000 0.291 106 D C -0.823 175.610 176.300 0.222 0.000 1.341 106 D CA -0.190 53.974 54.000 0.275 0.000 0.844 106 D CB -0.355 40.557 40.800 0.187 0.000 1.093 106 D HN 0.344 nan 8.370 nan 0.000 0.480 107 N N 0.550 119.381 118.700 0.219 0.000 3.901 107 N HA 0.004 4.742 4.740 -0.003 0.000 0.118 107 N C -1.340 174.200 175.510 0.050 0.000 1.139 107 N CA -0.238 52.914 53.050 0.170 0.000 2.041 107 N CB -0.601 37.951 38.487 0.108 0.000 1.618 107 N HN 0.078 nan 8.380 nan 0.000 0.746 108 L N 1.037 122.226 121.223 -0.057 0.000 2.461 108 L HA 0.394 4.732 4.340 -0.003 0.000 0.272 108 L C -1.062 175.550 176.870 -0.430 0.000 1.197 108 L CA -1.135 53.488 54.840 -0.362 0.000 0.836 108 L CB 0.253 41.931 42.059 -0.635 0.000 1.105 108 L HN 0.308 nan 8.230 nan 0.000 0.477 109 P HA 0.195 nan 4.420 nan 0.000 0.220 109 P C -1.025 175.807 177.300 -0.780 0.000 1.778 109 P CA 0.182 62.929 63.100 -0.589 0.000 0.912 109 P CB -0.253 31.099 31.700 -0.579 0.000 1.861 110 F N -1.046 118.822 119.950 -0.137 0.000 2.613 110 F HA 0.414 4.941 4.527 -0.001 0.000 0.314 110 F C 0.895 176.829 175.800 0.222 0.000 1.075 110 F CA -0.990 57.003 58.000 -0.011 0.000 0.945 110 F CB 1.430 40.372 39.000 -0.096 0.000 1.310 110 F HN -0.171 nan 8.300 nan 0.000 0.467 111 Q N 0.287 120.336 119.800 0.415 0.000 2.318 111 Q HA 0.310 4.648 4.340 -0.003 0.000 0.222 111 Q C -0.793 175.392 176.000 0.308 0.000 1.003 111 Q CA -0.949 55.030 55.803 0.292 0.000 0.936 111 Q CB 0.593 29.438 28.738 0.178 0.000 1.204 111 Q HN 0.416 nan 8.270 nan 0.000 0.524 112 N N 1.691 120.480 118.700 0.148 0.000 2.492 112 N HA -0.010 4.728 4.740 -0.003 0.000 0.262 112 N C -0.829 174.720 175.510 0.064 0.000 1.202 112 N CA 0.408 53.483 53.050 0.041 0.000 0.926 112 N CB 0.339 38.810 38.487 -0.026 0.000 1.078 112 N HN 0.534 nan 8.380 nan 0.000 0.454 113 E N -0.389 119.842 120.200 0.052 0.000 2.297 113 E HA -0.303 4.045 4.350 -0.003 0.000 0.228 113 E C 0.108 176.744 176.600 0.060 0.000 1.213 113 E CA 0.414 56.843 56.400 0.048 0.000 0.712 113 E CB -0.609 29.104 29.700 0.021 0.000 1.202 113 E HN 0.698 nan 8.360 nan 0.000 0.376 114 E N -0.157 120.093 120.200 0.082 0.000 2.340 114 E HA 0.060 4.408 4.350 -0.003 0.000 0.198 114 E C 0.401 176.996 176.600 -0.009 0.000 0.961 114 E CA 0.059 56.493 56.400 0.057 0.000 0.905 114 E CB 0.450 30.215 29.700 0.108 0.000 0.884 114 E HN 0.292 nan 8.360 nan 0.000 0.491 115 L N 1.291 122.488 121.223 -0.042 0.000 2.379 115 L HA 0.226 4.564 4.340 -0.003 0.000 0.269 115 L C 0.719 177.589 176.870 0.001 0.000 1.084 115 L CA -0.497 54.290 54.840 -0.088 0.000 0.802 115 L CB 1.087 43.030 42.059 -0.193 0.000 1.175 115 L HN -0.023 nan 8.230 nan 0.000 0.448 116 D N 0.785 121.195 120.400 0.016 0.000 2.380 116 D HA 0.178 4.816 4.640 -0.003 0.000 0.212 116 D C -0.327 176.054 176.300 0.135 0.000 1.021 116 D CA 0.715 54.762 54.000 0.078 0.000 0.884 116 D CB 1.302 42.146 40.800 0.074 0.000 1.001 116 D HN 0.107 nan 8.370 nan 0.000 0.506 117 L N 0.973 122.257 121.223 0.102 0.000 2.493 117 L HA 0.415 4.754 4.340 -0.003 0.000 0.265 117 L C -1.836 175.108 176.870 0.123 0.000 0.954 117 L CA -0.483 54.459 54.840 0.170 0.000 0.844 117 L CB 2.417 44.595 42.059 0.198 0.000 1.302 117 L HN -0.238 nan 8.230 nan 0.000 0.405 118 I N 4.583 125.252 120.570 0.166 0.000 2.378 118 I HA 0.403 4.571 4.170 -0.003 0.000 0.291 118 I C -1.317 174.933 176.117 0.222 0.000 0.992 118 I CA -0.414 60.945 61.300 0.098 0.000 1.154 118 I CB 1.663 39.704 38.000 0.068 0.000 1.315 118 I HN 0.590 nan 8.210 nan 0.000 0.448 119 W N 6.091 127.370 121.300 -0.035 0.000 2.915 119 W HA 0.613 5.270 4.660 -0.004 0.000 0.337 119 W C -1.292 175.225 176.519 -0.004 0.000 1.102 119 W CA -0.676 56.699 57.345 0.049 0.000 1.224 119 W CB 2.164 31.677 29.460 0.088 0.000 1.416 119 W HN 0.402 nan 8.180 nan 0.000 0.503 120 S N 3.575 119.254 115.700 -0.036 0.000 2.605 120 S HA 0.289 4.758 4.470 -0.003 0.000 0.279 120 S C -1.675 172.857 174.600 -0.112 0.000 1.166 120 S CA -0.437 57.778 58.200 0.026 0.000 0.975 120 S CB 0.919 64.153 63.200 0.057 0.000 1.111 120 S HN 0.463 nan 8.310 nan 0.000 0.465 121 E N 2.605 122.802 120.200 -0.005 0.000 2.145 121 E HA 0.407 4.755 4.350 -0.003 0.000 0.262 121 E C 0.424 177.001 176.600 -0.039 0.000 0.883 121 E CA -0.975 55.371 56.400 -0.088 0.000 0.748 121 E CB 1.447 31.171 29.700 0.040 0.000 1.140 121 E HN 0.825 nan 8.360 nan 0.000 0.417 122 G N 3.080 111.846 108.800 -0.057 0.000 2.815 122 G HA2 0.144 4.102 3.960 -0.003 0.000 0.304 122 G HA3 0.144 4.102 3.960 -0.003 0.000 0.304 122 G C -0.110 174.775 174.900 -0.026 0.000 0.392 122 G CA 0.876 45.955 45.100 -0.035 0.000 1.202 122 G HN 0.536 nan 8.290 nan 0.000 0.200 123 A N 4.082 126.850 122.820 -0.086 0.000 2.585 123 A HA 0.573 4.891 4.320 -0.003 0.000 0.299 123 A C -0.259 177.275 177.584 -0.084 0.000 1.047 123 A CA -0.662 51.307 52.037 -0.112 0.000 0.723 123 A CB 0.748 19.675 19.000 -0.122 0.000 1.275 123 A HN 1.768 nan 8.150 nan 0.000 0.408 124 I N 1.984 122.547 120.570 -0.010 0.000 8.032 124 I HA -0.168 4.000 4.170 -0.003 0.000 0.126 124 I C 0.199 176.439 176.117 0.204 0.000 1.845 124 I CA 1.621 63.070 61.300 0.248 0.000 2.048 124 I CB -2.632 35.578 38.000 0.349 0.000 3.748 124 I HN 2.410 nan 8.210 nan 0.000 0.173 125 Y N 2.642 123.045 120.300 0.172 0.000 3.033 125 Y HA -0.212 4.336 4.550 -0.003 0.000 0.392 125 Y C 0.141 176.104 175.900 0.105 0.000 1.450 125 Y CA 1.054 59.254 58.100 0.166 0.000 1.352 125 Y CB -0.561 37.956 38.460 0.094 0.000 1.493 125 Y HN 0.875 nan 8.280 nan 0.000 0.438 126 N N 0.611 119.348 118.700 0.061 0.000 2.516 126 N HA 0.406 5.145 4.740 -0.003 0.000 0.268 126 N C -0.098 175.477 175.510 0.109 0.000 1.096 126 N CA -0.220 52.802 53.050 -0.045 0.000 0.954 126 N CB 1.361 39.783 38.487 -0.109 0.000 1.676 126 N HN 0.970 nan 8.380 nan 0.000 0.490 127 I N -0.474 120.139 120.570 0.071 0.000 3.956 127 I HA 0.519 4.687 4.170 -0.003 0.000 0.333 127 I C 0.784 176.934 176.117 0.055 0.000 1.302 127 I CA -0.170 61.184 61.300 0.091 0.000 1.122 127 I CB -0.144 37.899 38.000 0.071 0.000 1.013 127 I HN 0.612 nan 8.210 nan 0.000 0.405 128 G N 1.324 110.177 108.800 0.088 0.000 2.784 128 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.686 128 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.686 128 G C -0.357 174.555 174.900 0.021 0.000 1.156 128 G CA -0.193 45.003 45.100 0.160 0.000 0.757 128 G HN 0.173 nan 8.290 nan 0.000 0.642 129 F N 0.676 120.609 119.950 -0.028 0.000 2.026 129 F HA -0.053 4.472 4.527 -0.003 0.000 0.296 129 F C 2.548 178.229 175.800 -0.199 0.000 1.133 129 F CA 2.756 60.667 58.000 -0.148 0.000 1.188 129 F CB -0.048 38.872 39.000 -0.133 0.000 0.968 129 F HN 0.804 nan 8.300 nan 0.000 0.476 130 E N -0.037 120.189 120.200 0.044 0.000 2.058 130 E HA -0.308 4.040 4.350 -0.003 0.000 0.194 130 E C 2.531 179.028 176.600 -0.171 0.000 0.997 130 E CA 1.452 57.821 56.400 -0.051 0.000 0.801 130 E CB -0.290 29.417 29.700 0.013 0.000 0.746 130 E HN 0.357 nan 8.360 nan 0.000 0.450 131 R N -0.467 119.931 120.500 -0.169 0.000 2.081 131 R HA -0.105 4.233 4.340 -0.003 0.000 0.235 131 R C 2.349 178.413 176.300 -0.394 0.000 1.131 131 R CA 1.464 57.444 56.100 -0.200 0.000 0.960 131 R CB -0.431 29.793 30.300 -0.128 0.000 0.856 131 R HN 0.263 nan 8.270 nan 0.000 0.436 132 G N 0.607 109.017 108.800 -0.650 0.000 2.402 132 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 132 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 132 G C 1.390 175.713 174.900 -0.961 0.000 1.162 132 G CA 0.412 44.702 45.100 -1.351 0.000 0.777 132 G HN 0.133 nan 8.290 nan 0.000 0.539 133 M N 1.008 120.237 119.600 -0.619 0.000 2.080 133 M HA -0.076 4.402 4.480 -0.003 0.000 0.260 133 M C 2.236 178.537 176.300 0.002 0.000 1.068 133 M CA 1.371 56.518 55.300 -0.256 0.000 1.109 133 M CB -1.280 31.153 32.600 -0.279 0.000 1.342 133 M HN 0.225 nan 8.290 nan 0.000 0.405 134 N N -0.220 118.416 118.700 -0.106 0.000 2.216 134 N HA -0.103 4.635 4.740 -0.003 0.000 0.183 134 N C 1.599 177.087 175.510 -0.037 0.000 1.017 134 N CA 1.038 54.051 53.050 -0.060 0.000 0.861 134 N CB -0.032 38.412 38.487 -0.073 0.000 0.986 134 N HN 0.438 nan 8.380 nan 0.000 0.428 135 E N -0.730 119.424 120.200 -0.077 0.000 2.158 135 E HA -0.061 4.287 4.350 -0.003 0.000 0.191 135 E C 0.898 177.673 176.600 0.291 0.000 0.982 135 E CA 0.533 56.959 56.400 0.043 0.000 0.823 135 E CB 0.022 29.736 29.700 0.023 0.000 0.766 135 E HN 0.484 nan 8.360 nan 0.000 0.468 136 W N 0.572 121.984 121.300 0.186 0.000 2.678 136 W HA 0.100 4.757 4.660 -0.003 0.000 0.256 136 W C 2.407 179.079 176.519 0.255 0.000 1.280 136 W CA 0.003 57.535 57.345 0.312 0.000 1.345 136 W CB -1.009 28.578 29.460 0.211 0.000 1.118 136 W HN 0.036 nan 8.180 nan 0.000 0.629 137 S N 1.667 117.577 115.700 0.350 0.000 2.368 137 S HA -0.278 4.190 4.470 -0.003 0.000 0.226 137 S C 2.069 176.698 174.600 0.047 0.000 1.044 137 S CA 2.613 60.919 58.200 0.175 0.000 1.062 137 S CB -0.325 62.846 63.200 -0.048 0.000 0.931 137 S HN 0.443 nan 8.310 nan 0.000 0.440 138 K N -0.563 119.784 120.400 -0.087 0.000 2.173 138 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 138 K C 1.503 177.953 176.600 -0.251 0.000 1.046 138 K CA 2.083 58.227 56.287 -0.239 0.000 0.929 138 K CB -0.699 31.559 32.500 -0.403 0.000 0.720 138 K HN 0.524 nan 8.250 nan 0.000 0.453 139 Y N 0.641 121.015 120.300 0.123 0.000 2.544 139 Y HA 0.178 4.726 4.550 -0.004 0.000 0.286 139 Y C 0.713 176.637 175.900 0.040 0.000 1.141 139 Y CA -0.475 57.682 58.100 0.096 0.000 1.299 139 Y CB 0.075 38.609 38.460 0.125 0.000 1.030 139 Y HN 0.033 nan 8.280 nan 0.000 0.543 140 L N 1.243 122.568 121.223 0.169 0.000 2.289 140 L HA 0.319 4.657 4.340 -0.003 0.000 0.285 140 L C -0.102 176.810 176.870 0.070 0.000 1.049 140 L CA -0.915 54.001 54.840 0.127 0.000 0.804 140 L CB 0.732 42.909 42.059 0.197 0.000 1.195 140 L HN -0.090 nan 8.230 nan 0.000 0.428 141 K N 3.913 124.346 120.400 0.056 0.000 2.380 141 K HA 0.106 4.424 4.320 -0.003 0.000 0.267 141 K C -0.230 176.380 176.600 0.018 0.000 0.990 141 K CA -0.097 56.210 56.287 0.033 0.000 0.946 141 K CB 0.404 32.926 32.500 0.037 0.000 0.937 141 K HN 0.502 nan 8.250 nan 0.000 0.491 142 K N 0.651 121.049 120.400 -0.004 0.000 2.412 142 K HA -0.001 4.317 4.320 -0.003 0.000 0.281 142 K C 0.915 177.499 176.600 -0.027 0.000 1.027 142 K CA 0.793 57.063 56.287 -0.027 0.000 0.989 142 K CB 0.606 33.087 32.500 -0.031 0.000 0.935 142 K HN 0.918 nan 8.250 nan 0.000 0.475 143 G N 2.034 110.794 108.800 -0.068 0.000 2.217 143 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.246 143 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.246 143 G C 0.544 175.360 174.900 -0.141 0.000 0.990 143 G CA -0.144 44.896 45.100 -0.100 0.000 0.627 143 G HN 0.868 nan 8.290 nan 0.000 0.522 144 G N -0.621 108.147 108.800 -0.053 0.000 2.651 144 G HA2 0.557 4.515 3.960 -0.003 0.000 0.260 144 G HA3 0.557 4.515 3.960 -0.003 0.000 0.260 144 G C -0.392 174.463 174.900 -0.076 0.000 1.216 144 G CA -0.395 44.733 45.100 0.046 0.000 0.913 144 G HN 0.326 nan 8.290 nan 0.000 0.535 145 F N -1.198 118.836 119.950 0.140 0.000 2.556 145 F HA 0.626 5.151 4.527 -0.003 0.000 0.327 145 F C 0.265 176.135 175.800 0.116 0.000 1.059 145 F CA -0.693 57.390 58.000 0.139 0.000 0.953 145 F CB 2.341 41.425 39.000 0.141 0.000 1.227 145 F HN 0.297 nan 8.300 nan 0.000 0.478 146 I N 1.476 122.181 120.570 0.225 0.000 2.608 146 I HA 0.814 4.982 4.170 -0.003 0.000 0.295 146 I C -1.513 174.651 176.117 0.079 0.000 1.049 146 I CA -0.607 60.739 61.300 0.077 0.000 1.063 146 I CB 1.655 39.522 38.000 -0.221 0.000 1.248 146 I HN 0.640 nan 8.210 nan 0.000 0.424 147 A N 7.550 130.389 122.820 0.031 0.000 2.476 147 A HA 0.637 4.955 4.320 -0.003 0.000 0.280 147 A C -1.447 176.017 177.584 -0.199 0.000 1.081 147 A CA -0.440 51.551 52.037 -0.077 0.000 0.753 147 A CB 1.128 19.959 19.000 -0.282 0.000 1.248 147 A HN 0.848 nan 8.150 nan 0.000 0.424 148 V N 0.791 120.668 119.914 -0.060 0.000 2.735 148 V HA 0.954 5.072 4.120 -0.003 0.000 0.310 148 V C -0.113 175.767 176.094 -0.358 0.000 1.061 148 V CA -0.210 61.978 62.300 -0.185 0.000 0.913 148 V CB 1.615 33.427 31.823 -0.019 0.000 1.005 148 V HN 1.373 nan 8.190 nan 0.000 0.428 149 S N 2.513 117.777 115.700 -0.726 0.000 2.475 149 S HA 0.839 5.307 4.470 -0.003 0.000 0.298 149 S C -0.590 173.675 174.600 -0.559 0.000 1.119 149 S CA -0.390 57.288 58.200 -0.870 0.000 1.085 149 S CB 1.565 64.063 63.200 -1.171 0.000 1.028 149 S HN 1.284 nan 8.310 nan 0.000 0.489 150 E N 1.309 121.156 120.200 -0.588 0.000 2.390 150 E HA 0.595 4.943 4.350 -0.003 0.000 0.277 150 E C -1.037 175.060 176.600 -0.839 0.000 0.939 150 E CA -1.117 54.864 56.400 -0.698 0.000 0.769 150 E CB 1.846 31.432 29.700 -0.190 0.000 1.251 150 E HN 0.965 nan 8.360 nan 0.000 0.450 151 A N 2.184 124.437 122.820 -0.945 0.000 2.492 151 A HA 0.513 4.831 4.320 -0.003 0.000 0.254 151 A C -0.525 176.738 177.584 -0.534 0.000 1.091 151 A CA 0.138 51.806 52.037 -0.616 0.000 0.768 151 A CB 0.327 18.954 19.000 -0.621 0.000 1.028 151 A HN 0.440 nan 8.150 nan 0.000 0.498 152 S N 0.673 116.111 115.700 -0.436 0.000 2.595 152 S HA 0.553 5.021 4.470 -0.003 0.000 0.281 152 S C -0.910 173.462 174.600 -0.381 0.000 1.117 152 S CA -0.477 57.500 58.200 -0.372 0.000 0.873 152 S CB 0.819 63.990 63.200 -0.048 0.000 1.108 152 S HN 0.729 nan 8.310 nan 0.000 0.477 153 W N 1.198 122.387 121.300 -0.185 0.000 2.261 153 W HA 0.334 4.992 4.660 -0.003 0.000 0.323 153 W C 0.177 176.755 176.519 0.098 0.000 1.243 153 W CA -0.596 56.682 57.345 -0.111 0.000 1.210 153 W CB 0.320 29.752 29.460 -0.046 0.000 1.149 153 W HN 0.622 nan 8.180 nan 0.000 0.562 154 F N 0.760 120.932 119.950 0.370 0.000 2.695 154 F HA 0.112 4.637 4.527 -0.003 0.000 0.303 154 F C 1.139 177.020 175.800 0.136 0.000 1.091 154 F CA -0.208 57.906 58.000 0.191 0.000 1.300 154 F CB -0.689 38.393 39.000 0.136 0.000 1.071 154 F HN 0.073 nan 8.300 nan 0.000 0.578 155 T N -4.101 110.649 114.554 0.327 0.000 2.865 155 T HA 0.334 4.682 4.350 -0.003 0.000 0.294 155 T C 1.073 175.825 174.700 0.087 0.000 1.119 155 T CA 0.026 62.236 62.100 0.185 0.000 1.007 155 T CB 1.639 70.633 68.868 0.208 0.000 1.225 155 T HN -0.077 nan 8.240 nan 0.000 0.515 156 S N -0.333 115.393 115.700 0.044 0.000 2.428 156 S HA 0.067 4.535 4.470 -0.003 0.000 0.230 156 S C 0.520 175.065 174.600 -0.092 0.000 1.014 156 S CA 0.634 58.827 58.200 -0.011 0.000 0.957 156 S CB -0.785 62.416 63.200 0.001 0.000 0.784 156 S HN 1.039 nan 8.310 nan 0.000 0.499 157 E N -0.146 119.998 120.200 -0.093 0.000 2.372 157 E HA 0.720 5.068 4.350 -0.003 0.000 0.279 157 E C -1.451 175.020 176.600 -0.215 0.000 0.946 157 E CA -1.326 54.959 56.400 -0.191 0.000 0.769 157 E CB 1.346 30.970 29.700 -0.126 0.000 1.230 157 E HN 0.132 nan 8.360 nan 0.000 0.442 158 R N 0.882 121.120 120.500 -0.438 0.000 2.905 158 R HA 0.575 4.913 4.340 -0.003 0.000 0.260 158 R C -2.777 173.170 176.300 -0.587 0.000 1.086 158 R CA -2.147 53.536 56.100 -0.694 0.000 0.978 158 R CB -0.659 29.116 30.300 -0.876 0.000 1.215 158 R HN 0.378 nan 8.270 nan 0.000 0.480 159 P HA 0.109 nan 4.420 nan 0.000 0.269 159 P C -0.006 177.078 177.300 -0.360 0.000 1.209 159 P CA 0.033 62.898 63.100 -0.391 0.000 0.776 159 P CB 0.801 32.337 31.700 -0.273 0.000 0.876 160 A N 2.527 125.222 122.820 -0.209 0.000 1.986 160 A HA -0.259 4.059 4.320 -0.003 0.000 0.220 160 A C 2.093 179.599 177.584 -0.130 0.000 1.171 160 A CA 1.860 53.810 52.037 -0.146 0.000 0.640 160 A CB -1.030 17.922 19.000 -0.079 0.000 0.811 160 A HN 0.710 nan 8.150 nan 0.000 0.451 161 E N -0.816 119.288 120.200 -0.161 0.000 2.051 161 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 161 E C 1.788 178.284 176.600 -0.174 0.000 0.991 161 E CA 1.448 57.783 56.400 -0.109 0.000 0.799 161 E CB -0.181 29.507 29.700 -0.021 0.000 0.748 161 E HN 0.533 nan 8.360 nan 0.000 0.449 162 I N 1.247 121.516 120.570 -0.502 0.000 2.439 162 I HA -0.160 4.008 4.170 -0.003 0.000 0.251 162 I C 2.107 178.339 176.117 0.192 0.000 1.139 162 I CA 1.302 62.428 61.300 -0.291 0.000 1.438 162 I CB -0.130 37.535 38.000 -0.558 0.000 1.085 162 I HN 0.148 nan 8.210 nan 0.000 0.427 163 E N 0.128 120.341 120.200 0.022 0.000 2.047 163 E HA -0.230 4.118 4.350 -0.003 0.000 0.191 163 E C 1.716 178.456 176.600 0.234 0.000 0.987 163 E CA 1.405 57.910 56.400 0.175 0.000 0.799 163 E CB -0.040 29.602 29.700 -0.096 0.000 0.752 163 E HN 0.467 nan 8.360 nan 0.000 0.449 164 D N 0.124 120.590 120.400 0.109 0.000 2.104 164 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 164 D C 1.749 178.114 176.300 0.108 0.000 0.994 164 D CA 0.894 54.947 54.000 0.088 0.000 0.830 164 D CB -0.415 40.421 40.800 0.059 0.000 0.959 164 D HN 0.189 nan 8.370 nan 0.000 0.452 165 F N 0.242 120.194 119.950 0.003 0.000 2.065 165 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 165 F C 2.131 177.830 175.800 -0.168 0.000 1.112 165 F CA 1.720 59.662 58.000 -0.097 0.000 1.212 165 F CB -0.607 38.264 39.000 -0.216 0.000 0.975 165 F HN -0.021 nan 8.300 nan 0.000 0.476 166 W N -0.569 120.778 121.300 0.078 0.000 2.436 166 W HA -0.145 4.513 4.660 -0.004 0.000 0.284 166 W C 2.195 178.665 176.519 -0.081 0.000 1.225 166 W CA 0.407 57.712 57.345 -0.067 0.000 1.271 166 W CB -0.375 29.034 29.460 -0.086 0.000 1.114 166 W HN -0.076 nan 8.180 nan 0.000 0.559 167 M N 0.036 119.753 119.600 0.196 0.000 2.629 167 M HA -0.128 4.350 4.480 -0.003 0.000 0.257 167 M C 1.010 177.294 176.300 -0.028 0.000 1.071 167 M CA 1.486 56.838 55.300 0.087 0.000 1.077 167 M CB -1.186 31.463 32.600 0.083 0.000 1.423 167 M HN 0.148 nan 8.290 nan 0.000 0.508 168 D N -0.558 119.775 120.400 -0.112 0.000 2.615 168 D HA 0.140 4.778 4.640 -0.003 0.000 0.259 168 D C 1.867 178.038 176.300 -0.215 0.000 0.999 168 D CA 0.893 54.763 54.000 -0.217 0.000 0.938 168 D CB 0.271 40.920 40.800 -0.251 0.000 1.121 168 D HN 0.118 nan 8.370 nan 0.000 0.487 169 A N -0.619 122.004 122.820 -0.329 0.000 1.873 169 A HA 0.017 4.335 4.320 -0.003 0.000 0.215 169 A C 0.412 178.111 177.584 0.191 0.000 1.186 169 A CA 1.138 53.041 52.037 -0.223 0.000 0.616 169 A CB -0.357 18.144 19.000 -0.832 0.000 0.823 169 A HN 0.482 nan 8.150 nan 0.000 0.442 170 Y N -0.258 120.117 120.300 0.125 0.000 2.484 170 Y HA 0.365 4.913 4.550 -0.003 0.000 0.348 170 Y C -2.489 173.501 175.900 0.150 0.000 1.103 170 Y CA -2.723 55.505 58.100 0.215 0.000 1.317 170 Y CB 1.403 40.077 38.460 0.356 0.000 1.096 170 Y HN 0.068 nan 8.280 nan 0.000 0.568 171 P HA -0.158 nan 4.420 nan 0.000 0.225 171 P C 0.697 177.775 177.300 -0.370 0.000 1.148 171 P CA 1.283 64.280 63.100 -0.172 0.000 0.779 171 P CB 0.429 32.081 31.700 -0.080 0.000 0.780 172 E N -0.378 119.342 120.200 -0.799 0.000 2.476 172 E HA 0.074 4.422 4.350 -0.003 0.000 0.191 172 E C 0.701 176.849 176.600 -0.754 0.000 1.064 172 E CA -0.487 55.479 56.400 -0.722 0.000 0.866 172 E CB -0.261 29.074 29.700 -0.608 0.000 0.952 172 E HN 0.246 nan 8.360 nan 0.000 0.492 173 I N 1.845 121.928 120.570 -0.812 0.000 2.618 173 I HA -0.045 4.123 4.170 -0.003 0.000 0.284 173 I C -0.144 175.688 176.117 -0.475 0.000 1.146 173 I CA 0.243 61.178 61.300 -0.608 0.000 1.425 173 I CB 0.359 37.861 38.000 -0.830 0.000 1.383 173 I HN 0.036 nan 8.210 nan 0.000 0.562 174 S N 6.444 121.917 115.700 -0.378 0.000 2.720 174 S HA 0.610 5.079 4.470 -0.003 0.000 0.287 174 S C -0.278 174.304 174.600 -0.029 0.000 1.168 174 S CA -0.695 57.436 58.200 -0.116 0.000 0.832 174 S CB 1.245 64.373 63.200 -0.120 0.000 1.166 174 S HN 0.680 nan 8.310 nan 0.000 0.493 175 V N -0.114 119.870 119.914 0.118 0.000 3.096 175 V HA 0.357 4.475 4.120 -0.003 0.000 0.306 175 V C 1.526 177.631 176.094 0.018 0.000 1.088 175 V CA -0.268 62.115 62.300 0.137 0.000 1.129 175 V CB -0.656 31.242 31.823 0.125 0.000 1.014 175 V HN 0.932 nan 8.190 nan 0.000 0.486 176 I N 1.631 122.234 120.570 0.055 0.000 2.208 176 I HA -0.100 4.068 4.170 -0.003 0.000 0.245 176 I C -0.426 175.643 176.117 -0.081 0.000 1.097 176 I CA 1.745 63.042 61.300 -0.004 0.000 1.363 176 I CB -1.293 36.656 38.000 -0.085 0.000 1.051 176 I HN 0.587 nan 8.210 nan 0.000 0.413 177 P HA -0.145 nan 4.420 nan 0.000 0.216 177 P C 1.660 178.914 177.300 -0.077 0.000 1.150 177 P CA 1.549 64.619 63.100 -0.050 0.000 0.837 177 P CB -0.071 31.619 31.700 -0.017 0.000 0.786 178 T N -1.761 112.735 114.554 -0.096 0.000 2.857 178 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 178 T C 1.818 176.390 174.700 -0.213 0.000 1.048 178 T CA 1.092 63.121 62.100 -0.118 0.000 1.139 178 T CB -1.119 67.689 68.868 -0.100 0.000 0.874 178 T HN 0.143 nan 8.240 nan 0.000 0.455 179 C N 0.901 119.962 119.300 -0.399 0.000 2.432 179 C HA 0.052 4.510 4.460 -0.003 0.000 0.277 179 C C 2.627 177.341 174.990 -0.460 0.000 1.249 179 C CA 0.170 58.698 59.018 -0.817 0.000 1.725 179 C CB -1.167 25.652 27.740 -1.536 0.000 2.028 179 C HN 0.544 nan 8.230 nan 0.000 0.477 180 I N 1.072 121.463 120.570 -0.298 0.000 2.226 180 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 180 I C 2.279 178.386 176.117 -0.017 0.000 1.100 180 I CA 2.102 63.352 61.300 -0.085 0.000 1.374 180 I CB -0.575 37.422 38.000 -0.005 0.000 1.057 180 I HN 0.369 nan 8.210 nan 0.000 0.413 181 D N 1.123 121.502 120.400 -0.035 0.000 2.104 181 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 181 D C 2.141 178.453 176.300 0.020 0.000 0.994 181 D CA 1.611 55.608 54.000 -0.005 0.000 0.830 181 D CB 0.067 40.855 40.800 -0.019 0.000 0.959 181 D HN 0.149 nan 8.370 nan 0.000 0.452 182 K N -0.486 119.931 120.400 0.028 0.000 2.097 182 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 182 K C 2.197 178.872 176.600 0.125 0.000 1.049 182 K CA 1.021 57.360 56.287 0.086 0.000 0.933 182 K CB -0.204 32.391 32.500 0.158 0.000 0.717 182 K HN 0.288 nan 8.250 nan 0.000 0.442 183 M N 1.030 120.733 119.600 0.170 0.000 2.086 183 M HA -0.199 4.279 4.480 -0.003 0.000 0.261 183 M C 2.262 178.678 176.300 0.193 0.000 1.067 183 M CA 1.663 57.061 55.300 0.165 0.000 1.116 183 M CB 0.032 32.715 32.600 0.137 0.000 1.348 183 M HN 0.032 nan 8.290 nan 0.000 0.407 184 E N 0.681 120.954 120.200 0.121 0.000 2.110 184 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 184 E C 1.916 178.546 176.600 0.050 0.000 0.988 184 E CA 1.393 57.847 56.400 0.090 0.000 0.804 184 E CB -0.144 29.591 29.700 0.059 0.000 0.745 184 E HN 0.569 nan 8.360 nan 0.000 0.458 185 R N -0.269 120.254 120.500 0.038 0.000 2.189 185 R HA 0.020 4.358 4.340 -0.003 0.000 0.218 185 R C 2.091 178.383 176.300 -0.014 0.000 1.074 185 R CA 0.806 56.910 56.100 0.007 0.000 0.991 185 R CB -0.121 30.181 30.300 0.005 0.000 0.883 185 R HN 0.059 nan 8.270 nan 0.000 0.457 186 A N 0.194 123.021 122.820 0.012 0.000 2.235 186 A HA 0.183 4.501 4.320 -0.003 0.000 0.208 186 A C 1.300 178.754 177.584 -0.218 0.000 1.172 186 A CA 0.838 52.852 52.037 -0.039 0.000 0.786 186 A CB -0.094 18.957 19.000 0.085 0.000 0.804 186 A HN 0.439 nan 8.150 nan 0.000 0.479 187 G N -2.537 106.161 108.800 -0.171 0.000 2.134 187 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.209 187 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.209 187 G C -0.224 174.477 174.900 -0.331 0.000 0.993 187 G CA 0.160 45.099 45.100 -0.268 0.000 0.669 187 G HN 0.454 nan 8.290 nan 0.000 0.519 188 Y N 0.458 120.740 120.300 -0.031 0.000 2.409 188 Y HA 0.634 5.182 4.550 -0.004 0.000 0.339 188 Y C 0.973 176.862 175.900 -0.019 0.000 1.033 188 Y CA -0.650 57.429 58.100 -0.035 0.000 1.094 188 Y CB 1.682 40.129 38.460 -0.021 0.000 1.210 188 Y HN 0.026 nan 8.280 nan 0.000 0.456 189 T N 5.944 120.575 114.554 0.130 0.000 2.814 189 T HA 0.133 4.481 4.350 -0.003 0.000 0.297 189 T C -2.396 172.375 174.700 0.118 0.000 0.956 189 T CA -1.208 60.946 62.100 0.089 0.000 1.123 189 T CB 0.427 69.327 68.868 0.053 0.000 0.902 189 T HN 0.330 nan 8.240 nan 0.000 0.528 190 P HA 0.112 nan 4.420 nan 0.000 0.241 190 P C 0.887 178.244 177.300 0.096 0.000 1.760 190 P CA -0.168 63.000 63.100 0.113 0.000 1.081 190 P CB -0.284 31.479 31.700 0.104 0.000 1.975 191 T N 0.745 115.365 114.554 0.110 0.000 2.653 191 T HA -0.062 4.286 4.350 -0.003 0.000 0.268 191 T C 0.999 175.650 174.700 -0.081 0.000 1.035 191 T CA 1.888 64.039 62.100 0.085 0.000 1.154 191 T CB -0.109 68.894 68.868 0.226 0.000 0.862 191 T HN 0.567 nan 8.240 nan 0.000 0.441 192 A N 0.301 123.042 122.820 -0.132 0.000 2.586 192 A HA 0.620 4.938 4.320 -0.003 0.000 0.291 192 A C -1.246 176.270 177.584 -0.114 0.000 1.062 192 A CA -0.929 50.909 52.037 -0.332 0.000 0.666 192 A CB 1.046 19.338 19.000 -1.181 0.000 1.281 192 A HN 0.576 nan 8.150 nan 0.000 0.421 193 H N -0.663 118.315 119.070 -0.153 0.000 3.046 193 H HA 0.785 5.339 4.556 -0.003 0.000 0.363 193 H C -2.015 173.299 175.328 -0.024 0.000 1.203 193 H CA -0.651 55.305 56.048 -0.154 0.000 1.169 193 H CB 1.790 31.503 29.762 -0.083 0.000 1.851 193 H HN 1.566 nan 8.280 nan 0.000 0.546 194 F N 1.304 121.120 119.950 -0.224 0.000 2.672 194 F HA 0.522 5.047 4.527 -0.003 0.000 0.311 194 F C -1.924 173.901 175.800 0.040 0.000 1.113 194 F CA -1.356 56.526 58.000 -0.197 0.000 0.996 194 F CB 0.622 39.563 39.000 -0.099 0.000 1.286 194 F HN 0.425 nan 8.300 nan 0.000 0.441 195 I N 3.803 124.531 120.570 0.264 0.000 2.529 195 I HA 0.165 4.333 4.170 -0.003 0.000 0.284 195 I C -0.332 176.022 176.117 0.395 0.000 1.082 195 I CA -0.569 60.875 61.300 0.240 0.000 1.406 195 I CB 0.995 39.013 38.000 0.030 0.000 1.405 195 I HN 0.470 nan 8.210 nan 0.000 0.548 196 L N 8.837 130.298 121.223 0.396 0.000 2.410 196 L HA 0.245 4.583 4.340 -0.003 0.000 0.273 196 L C -1.959 175.131 176.870 0.368 0.000 1.152 196 L CA -0.972 54.115 54.840 0.410 0.000 0.855 196 L CB -0.495 41.751 42.059 0.311 0.000 1.129 196 L HN 0.355 nan 8.230 nan 0.000 0.463 197 P HA -0.028 nan 4.420 nan 0.000 0.269 197 P C 0.661 178.149 177.300 0.313 0.000 1.217 197 P CA -0.207 63.036 63.100 0.238 0.000 0.783 197 P CB 0.515 32.310 31.700 0.159 0.000 0.898 198 E N 2.300 122.679 120.200 0.297 0.000 2.130 198 E HA -0.327 4.021 4.350 -0.003 0.000 0.196 198 E C 1.462 178.254 176.600 0.320 0.000 0.998 198 E CA 1.498 58.114 56.400 0.360 0.000 0.806 198 E CB -0.258 29.610 29.700 0.280 0.000 0.738 198 E HN 0.457 nan 8.360 nan 0.000 0.459 199 N N 0.727 119.567 118.700 0.233 0.000 2.348 199 N HA -0.170 4.568 4.740 -0.003 0.000 0.185 199 N C 1.621 177.268 175.510 0.228 0.000 1.019 199 N CA 1.402 54.571 53.050 0.199 0.000 0.880 199 N CB -0.973 37.614 38.487 0.167 0.000 0.965 199 N HN 0.239 nan 8.380 nan 0.000 0.437 200 C N -0.733 118.687 119.300 0.201 0.000 2.432 200 C HA 0.020 4.478 4.460 -0.003 0.000 0.280 200 C C 2.129 177.038 174.990 -0.134 0.000 1.353 200 C CA 0.093 59.140 59.018 0.048 0.000 1.766 200 C CB -1.538 26.169 27.740 -0.056 0.000 1.924 200 C HN 0.555 nan 8.230 nan 0.000 0.509 201 W N 1.104 122.280 121.300 -0.206 0.000 2.587 201 W HA -0.006 4.652 4.660 -0.003 0.000 0.307 201 W C 2.892 179.179 176.519 -0.387 0.000 1.138 201 W CA 1.608 58.648 57.345 -0.509 0.000 1.450 201 W CB -1.315 27.613 29.460 -0.887 0.000 1.149 201 W HN 0.226 nan 8.180 nan 0.000 0.512 202 T N -1.371 113.286 114.554 0.173 0.000 2.668 202 T HA -0.231 4.117 4.350 -0.003 0.000 0.262 202 T C 1.620 176.403 174.700 0.138 0.000 1.045 202 T CA 1.587 63.846 62.100 0.264 0.000 1.152 202 T CB -0.846 68.181 68.868 0.265 0.000 0.864 202 T HN 0.264 nan 8.240 nan 0.000 0.419 203 E N 0.567 120.801 120.200 0.056 0.000 2.028 203 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 203 E C 2.160 178.639 176.600 -0.201 0.000 0.988 203 E CA 1.099 57.438 56.400 -0.102 0.000 0.799 203 E CB -0.159 29.417 29.700 -0.207 0.000 0.755 203 E HN 0.687 nan 8.360 nan 0.000 0.447 204 H N -2.026 117.062 119.070 0.030 0.000 2.553 204 H HA 0.015 4.569 4.556 -0.003 0.000 0.265 204 H C 0.597 175.956 175.328 0.052 0.000 0.964 204 H CA 0.731 56.796 56.048 0.028 0.000 1.156 204 H CB 0.641 30.403 29.762 0.001 0.000 1.411 204 H HN 0.335 nan 8.280 nan 0.000 0.558 205 Y N -0.618 119.636 120.300 -0.077 0.000 2.817 205 Y HA 0.047 4.595 4.550 -0.003 0.000 0.257 205 Y C 1.566 177.447 175.900 -0.032 0.000 1.055 205 Y CA -0.155 57.847 58.100 -0.162 0.000 1.319 205 Y CB -0.366 37.805 38.460 -0.482 0.000 1.481 205 Y HN -0.200 nan 8.280 nan 0.000 0.471 206 F N 0.852 120.747 119.950 -0.091 0.000 2.098 206 F HA 0.049 4.574 4.527 -0.003 0.000 0.294 206 F C 2.682 178.421 175.800 -0.102 0.000 1.107 206 F CA 1.450 59.359 58.000 -0.153 0.000 1.234 206 F CB -1.456 37.550 39.000 0.011 0.000 1.002 206 F HN 0.163 nan 8.300 nan 0.000 0.472 207 A N 0.770 123.683 122.820 0.155 0.000 1.873 207 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 207 A C -0.034 177.563 177.584 0.023 0.000 1.193 207 A CA 2.040 54.118 52.037 0.070 0.000 0.629 207 A CB -2.166 16.857 19.000 0.038 0.000 0.826 207 A HN 0.245 nan 8.150 nan 0.000 0.447 208 P HA -0.185 nan 4.420 nan 0.000 0.218 208 P C 1.271 178.547 177.300 -0.039 0.000 1.146 208 P CA 1.516 64.609 63.100 -0.012 0.000 0.813 208 P CB -0.132 31.569 31.700 0.001 0.000 0.778 209 Q N -1.087 118.682 119.800 -0.051 0.000 2.297 209 Q HA -0.120 4.218 4.340 -0.003 0.000 0.204 209 Q C 1.416 177.410 176.000 -0.011 0.000 0.962 209 Q CA 0.820 56.587 55.803 -0.060 0.000 0.879 209 Q CB -0.366 28.348 28.738 -0.039 0.000 0.947 209 Q HN 0.348 nan 8.270 nan 0.000 0.462 210 D N 0.929 121.333 120.400 0.006 0.000 2.219 210 D HA -0.128 4.510 4.640 -0.003 0.000 0.205 210 D C 1.384 177.696 176.300 0.019 0.000 0.970 210 D CA 0.914 54.925 54.000 0.019 0.000 0.851 210 D CB 0.151 40.963 40.800 0.021 0.000 0.943 210 D HN 0.377 nan 8.370 nan 0.000 0.488 211 E N 0.380 120.584 120.200 0.007 0.000 2.015 211 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 211 E C 2.328 178.938 176.600 0.016 0.000 0.991 211 E CA 1.172 57.577 56.400 0.009 0.000 0.802 211 E CB 0.011 29.710 29.700 -0.001 0.000 0.759 211 E HN 0.217 nan 8.360 nan 0.000 0.447 212 V N -0.269 119.642 119.914 -0.005 0.000 3.141 212 V HA -0.076 4.042 4.120 -0.003 0.000 0.265 212 V C 2.184 178.335 176.094 0.095 0.000 1.126 212 V CA 1.265 63.572 62.300 0.011 0.000 1.141 212 V CB -0.551 31.219 31.823 -0.088 0.000 0.743 212 V HN 0.144 nan 8.190 nan 0.000 0.492 213 R N 0.943 121.500 120.500 0.095 0.000 2.115 213 R HA -0.288 4.051 4.340 -0.003 0.000 0.239 213 R C 2.399 178.819 176.300 0.201 0.000 1.133 213 R CA 2.569 58.767 56.100 0.164 0.000 0.935 213 R CB -0.504 29.860 30.300 0.106 0.000 0.853 213 R HN 0.786 nan 8.270 nan 0.000 0.433 214 E N -0.544 119.731 120.200 0.125 0.000 2.026 214 E HA -0.272 4.076 4.350 -0.003 0.000 0.206 214 E C 1.839 178.502 176.600 0.105 0.000 1.028 214 E CA 2.764 59.224 56.400 0.099 0.000 0.845 214 E CB -0.268 29.468 29.700 0.061 0.000 0.772 214 E HN 0.596 nan 8.360 nan 0.000 0.462 215 T N -1.095 113.516 114.554 0.095 0.000 2.665 215 T HA -0.256 4.092 4.350 -0.003 0.000 0.268 215 T C 1.838 176.587 174.700 0.082 0.000 1.035 215 T CA 1.571 63.710 62.100 0.066 0.000 1.151 215 T CB -0.872 68.030 68.868 0.057 0.000 0.862 215 T HN 0.341 nan 8.240 nan 0.000 0.438 216 F N 1.823 121.804 119.950 0.052 0.000 2.095 216 F HA -0.057 4.468 4.527 -0.004 0.000 0.298 216 F C 2.432 178.303 175.800 0.117 0.000 1.104 216 F CA 1.669 59.744 58.000 0.126 0.000 1.232 216 F CB -0.351 38.795 39.000 0.243 0.000 0.987 216 F HN 0.019 nan 8.300 nan 0.000 0.475 217 M N 0.307 120.049 119.600 0.236 0.000 2.086 217 M HA -0.215 4.263 4.480 -0.003 0.000 0.261 217 M C 2.126 178.414 176.300 -0.019 0.000 1.067 217 M CA 1.717 57.092 55.300 0.125 0.000 1.116 217 M CB -1.203 31.499 32.600 0.169 0.000 1.348 217 M HN 0.154 nan 8.290 nan 0.000 0.407 218 K N -0.012 120.373 120.400 -0.026 0.000 2.044 218 K HA -0.238 4.080 4.320 -0.003 0.000 0.210 218 K C 2.017 178.531 176.600 -0.143 0.000 1.049 218 K CA 1.826 58.077 56.287 -0.059 0.000 0.927 218 K CB -0.216 32.257 32.500 -0.044 0.000 0.713 218 K HN 0.152 nan 8.250 nan 0.000 0.443 219 E N 0.338 120.377 120.200 -0.269 0.000 2.051 219 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 219 E C 1.019 177.278 176.600 -0.568 0.000 0.991 219 E CA 1.436 57.550 56.400 -0.477 0.000 0.799 219 E CB 0.105 29.371 29.700 -0.724 0.000 0.748 219 E HN 0.372 nan 8.360 nan 0.000 0.449 220 H N -1.142 117.740 119.070 -0.314 0.000 2.487 220 H HA 0.434 4.988 4.556 -0.003 0.000 0.290 220 H C 1.008 176.261 175.328 -0.124 0.000 1.081 220 H CA 0.497 56.380 56.048 -0.276 0.000 1.116 220 H CB 0.477 29.925 29.762 -0.523 0.000 1.560 220 H HN 0.237 nan 8.280 nan 0.000 0.548 221 A N 0.666 123.482 122.820 -0.008 0.000 2.070 221 A HA -0.039 4.279 4.320 -0.003 0.000 0.220 221 A C 2.537 180.150 177.584 0.048 0.000 1.159 221 A CA 1.404 53.463 52.037 0.036 0.000 0.656 221 A CB -0.544 18.467 19.000 0.018 0.000 0.800 221 A HN 0.444 nan 8.150 nan 0.000 0.453 222 G N -0.965 107.859 108.800 0.040 0.000 2.683 222 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.213 222 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.213 222 G C 0.655 175.598 174.900 0.072 0.000 1.142 222 G CA 0.027 45.155 45.100 0.046 0.000 0.793 222 G HN 0.435 nan 8.290 nan 0.000 0.534 223 N N 0.754 119.515 118.700 0.102 0.000 2.415 223 N HA 0.120 4.858 4.740 -0.003 0.000 0.246 223 N C 1.295 176.892 175.510 0.145 0.000 1.078 223 N CA -0.254 52.876 53.050 0.134 0.000 0.942 223 N CB 1.542 40.134 38.487 0.175 0.000 1.140 223 N HN -0.032 nan 8.380 nan 0.000 0.501 224 K N 2.529 122.999 120.400 0.117 0.000 2.074 224 K HA -0.084 4.234 4.320 -0.003 0.000 0.209 224 K C 1.306 177.990 176.600 0.140 0.000 1.048 224 K CA 1.932 58.284 56.287 0.108 0.000 0.926 224 K CB -0.397 32.147 32.500 0.074 0.000 0.713 224 K HN 0.462 nan 8.250 nan 0.000 0.444 225 T N 0.096 114.737 114.554 0.144 0.000 2.867 225 T HA -0.043 4.305 4.350 -0.003 0.000 0.268 225 T C 1.721 176.545 174.700 0.207 0.000 1.057 225 T CA 1.206 63.392 62.100 0.143 0.000 1.136 225 T CB -0.352 68.527 68.868 0.019 0.000 0.874 225 T HN 0.415 nan 8.240 nan 0.000 0.466 226 A N 1.381 124.411 122.820 0.348 0.000 1.929 226 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 226 A C 2.219 180.055 177.584 0.419 0.000 1.176 226 A CA 1.014 53.369 52.037 0.530 0.000 0.628 226 A CB -0.398 18.799 19.000 0.328 0.000 0.816 226 A HN 0.291 nan 8.150 nan 0.000 0.444 227 M N 0.117 119.887 119.600 0.283 0.000 2.319 227 M HA -0.060 4.418 4.480 -0.003 0.000 0.265 227 M C 0.939 177.350 176.300 0.185 0.000 1.068 227 M CA 1.020 56.455 55.300 0.225 0.000 1.118 227 M CB -1.201 31.493 32.600 0.157 0.000 1.395 227 M HN 0.330 nan 8.290 nan 0.000 0.435 228 D N -0.560 119.966 120.400 0.210 0.000 2.234 228 D HA -0.085 4.553 4.640 -0.003 0.000 0.205 228 D C 1.761 178.197 176.300 0.227 0.000 0.962 228 D CA 0.716 54.847 54.000 0.217 0.000 0.855 228 D CB -0.197 40.763 40.800 0.267 0.000 0.951 228 D HN 0.289 nan 8.370 nan 0.000 0.500 229 F N 1.101 121.027 119.950 -0.040 0.000 2.146 229 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 229 F C 2.149 177.794 175.800 -0.258 0.000 1.096 229 F CA 1.027 58.746 58.000 -0.467 0.000 1.275 229 F CB -0.062 38.515 39.000 -0.706 0.000 1.008 229 F HN -0.212 nan 8.300 nan 0.000 0.480 230 M N 0.510 120.045 119.600 -0.108 0.000 2.099 230 M HA -0.185 4.293 4.480 -0.003 0.000 0.262 230 M C 2.091 178.296 176.300 -0.158 0.000 1.067 230 M CA 1.684 56.872 55.300 -0.186 0.000 1.124 230 M CB -0.964 31.687 32.600 0.086 0.000 1.353 230 M HN 0.136 nan 8.290 nan 0.000 0.410 231 K N -0.521 119.852 120.400 -0.045 0.000 2.152 231 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 231 K C 2.015 178.604 176.600 -0.019 0.000 1.048 231 K CA 1.248 57.526 56.287 -0.014 0.000 0.933 231 K CB -0.461 32.050 32.500 0.018 0.000 0.721 231 K HN 0.462 nan 8.250 nan 0.000 0.447 232 G N 1.090 109.844 108.800 -0.077 0.000 2.404 232 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.215 232 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.215 232 G C 1.421 176.288 174.900 -0.055 0.000 1.174 232 G CA 0.320 45.404 45.100 -0.025 0.000 0.780 232 G HN 0.144 nan 8.290 nan 0.000 0.537 233 Q N 0.316 119.928 119.800 -0.312 0.000 2.124 233 Q HA -0.102 4.236 4.340 -0.003 0.000 0.202 233 Q C 2.706 178.649 176.000 -0.096 0.000 0.977 233 Q CA 1.295 56.961 55.803 -0.229 0.000 0.850 233 Q CB -0.381 28.090 28.738 -0.446 0.000 0.901 233 Q HN 0.659 nan 8.270 nan 0.000 0.429 234 Q N -0.807 118.934 119.800 -0.098 0.000 2.167 234 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 234 Q C 1.801 177.792 176.000 -0.015 0.000 0.970 234 Q CA 1.117 56.877 55.803 -0.072 0.000 0.855 234 Q CB -0.235 28.480 28.738 -0.040 0.000 0.911 234 Q HN 0.348 nan 8.270 nan 0.000 0.438 235 Y N 1.977 122.226 120.300 -0.084 0.000 2.200 235 Y HA -0.173 4.375 4.550 -0.003 0.000 0.290 235 Y C 1.720 177.567 175.900 -0.088 0.000 1.137 235 Y CA 1.534 59.597 58.100 -0.062 0.000 1.163 235 Y CB 0.007 38.455 38.460 -0.021 0.000 0.988 235 Y HN 0.067 nan 8.280 nan 0.000 0.518 236 E N -0.221 119.899 120.200 -0.133 0.000 2.110 236 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 236 E C 2.336 178.890 176.600 -0.075 0.000 0.988 236 E CA 1.052 57.349 56.400 -0.172 0.000 0.804 236 E CB -0.201 29.598 29.700 0.166 0.000 0.745 236 E HN 0.410 nan 8.360 nan 0.000 0.458 237 R N 0.897 121.253 120.500 -0.240 0.000 2.075 237 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 237 R C 2.526 178.625 176.300 -0.335 0.000 1.126 237 R CA 1.709 57.382 56.100 -0.711 0.000 0.963 237 R CB -0.131 29.626 30.300 -0.905 0.000 0.858 237 R HN 0.146 nan 8.270 nan 0.000 0.435 238 S N 0.079 115.643 115.700 -0.227 0.000 2.428 238 S HA -0.061 4.407 4.470 -0.003 0.000 0.230 238 S C 2.017 176.532 174.600 -0.143 0.000 1.014 238 S CA 0.629 58.741 58.200 -0.147 0.000 0.957 238 S CB -0.235 62.913 63.200 -0.086 0.000 0.784 238 S HN 0.359 nan 8.310 nan 0.000 0.499 239 L N -0.586 120.505 121.223 -0.220 0.000 2.141 239 L HA 0.001 4.340 4.340 -0.003 0.000 0.209 239 L C 2.548 179.501 176.870 0.139 0.000 1.094 239 L CA 1.478 56.241 54.840 -0.128 0.000 0.763 239 L CB -0.503 41.279 42.059 -0.461 0.000 0.908 239 L HN 0.364 nan 8.230 nan 0.000 0.437 240 Y N 0.369 120.691 120.300 0.036 0.000 2.133 240 Y HA -0.249 4.299 4.550 -0.003 0.000 0.287 240 Y C 2.814 178.673 175.900 -0.067 0.000 1.134 240 Y CA 1.795 59.899 58.100 0.005 0.000 1.133 240 Y CB -0.216 38.277 38.460 0.055 0.000 0.987 240 Y HN 0.026 nan 8.280 nan 0.000 0.502 241 S N 0.061 115.752 115.700 -0.015 0.000 2.419 241 S HA -0.220 4.249 4.470 -0.003 0.000 0.235 241 S C 1.953 176.437 174.600 -0.194 0.000 1.019 241 S CA 1.698 59.841 58.200 -0.096 0.000 0.982 241 S CB -0.279 62.903 63.200 -0.031 0.000 0.789 241 S HN 0.448 nan 8.310 nan 0.000 0.490 242 K N -0.368 119.896 120.400 -0.227 0.000 2.128 242 K HA 0.048 4.366 4.320 -0.003 0.000 0.202 242 K C 0.420 176.737 176.600 -0.471 0.000 1.050 242 K CA 0.776 56.826 56.287 -0.395 0.000 0.966 242 K CB 0.066 32.236 32.500 -0.550 0.000 0.759 242 K HN 0.342 nan 8.250 nan 0.000 0.454 243 Y N 1.271 121.600 120.300 0.049 0.000 2.636 243 Y HA 0.177 4.725 4.550 -0.003 0.000 0.260 243 Y C 1.078 177.043 175.900 0.107 0.000 1.177 243 Y CA -0.484 57.764 58.100 0.246 0.000 1.209 243 Y CB 0.484 39.177 38.460 0.388 0.000 1.166 243 Y HN 0.047 nan 8.280 nan 0.000 0.531 244 K N -0.629 119.600 120.400 -0.285 0.000 2.286 244 K HA -0.189 4.129 4.320 -0.003 0.000 0.203 244 K C 0.359 176.789 176.600 -0.283 0.000 1.045 244 K CA 1.965 57.819 56.287 -0.721 0.000 0.935 244 K CB -0.072 31.730 32.500 -1.163 0.000 0.737 244 K HN 0.187 nan 8.250 nan 0.000 0.460 245 D N -0.023 120.289 120.400 -0.146 0.000 2.347 245 D HA -0.070 4.568 4.640 -0.003 0.000 0.215 245 D C 0.839 177.069 176.300 -0.116 0.000 0.976 245 D CA 0.845 54.755 54.000 -0.150 0.000 0.884 245 D CB 0.046 40.651 40.800 -0.323 0.000 0.915 245 D HN 0.395 nan 8.370 nan 0.000 0.526 246 Y N -0.944 119.494 120.300 0.230 0.000 2.458 246 Y HA 0.102 4.650 4.550 -0.003 0.000 0.254 246 Y C 0.405 176.502 175.900 0.330 0.000 1.120 246 Y CA -0.333 57.942 58.100 0.292 0.000 1.282 246 Y CB 0.295 38.915 38.460 0.267 0.000 1.109 246 Y HN -0.045 nan 8.280 nan 0.000 0.526 247 Y N -2.428 117.865 120.300 -0.012 0.000 2.689 247 Y HA 0.840 5.388 4.550 -0.003 0.000 0.333 247 Y C -0.279 175.162 175.900 -0.764 0.000 1.208 247 Y CA -1.299 56.481 58.100 -0.533 0.000 1.055 247 Y CB 1.159 39.574 38.460 -0.076 0.000 1.304 247 Y HN -0.103 nan 8.280 nan 0.000 0.455 248 G N -0.061 108.261 108.800 -0.797 0.000 2.341 248 G HA2 0.347 4.305 3.960 -0.003 0.000 0.299 248 G HA3 0.347 4.305 3.960 -0.003 0.000 0.299 248 G C -2.704 172.460 174.900 0.441 0.000 1.274 248 G CA -1.074 44.050 45.100 0.039 0.000 0.853 248 G HN 0.629 nan 8.290 nan 0.000 0.493 249 Y N -0.630 119.946 120.300 0.460 0.000 2.387 249 Y HA 0.676 5.224 4.550 -0.003 0.000 0.330 249 Y C 0.325 176.283 175.900 0.097 0.000 1.133 249 Y CA -0.794 57.381 58.100 0.125 0.000 1.152 249 Y CB 2.159 40.554 38.460 -0.107 0.000 1.215 249 Y HN 0.317 nan 8.280 nan 0.000 0.466 250 V N 4.782 124.634 119.914 -0.104 0.000 2.638 250 V HA 0.311 4.429 4.120 -0.003 0.000 0.306 250 V C -0.950 174.744 176.094 -0.666 0.000 1.052 250 V CA -1.361 60.747 62.300 -0.320 0.000 0.885 250 V CB 1.875 33.432 31.823 -0.444 0.000 0.999 250 V HN 0.577 nan 8.190 nan 0.000 0.424 251 F N 4.028 123.485 119.950 -0.822 0.000 2.411 251 F HA 0.593 5.118 4.527 -0.003 0.000 0.350 251 F C -0.623 174.710 175.800 -0.778 0.000 1.114 251 F CA -0.187 57.316 58.000 -0.829 0.000 1.135 251 F CB 0.969 39.205 39.000 -1.275 0.000 1.120 251 F HN 0.412 nan 8.300 nan 0.000 0.495 252 Y N 5.445 125.777 120.300 0.053 0.000 2.341 252 Y HA 0.552 5.100 4.550 -0.003 0.000 0.338 252 Y C -0.725 175.216 175.900 0.069 0.000 0.965 252 Y CA -1.026 57.117 58.100 0.070 0.000 1.108 252 Y CB 1.292 39.839 38.460 0.145 0.000 1.180 252 Y HN 0.271 nan 8.280 nan 0.000 0.458 253 I N 2.532 123.206 120.570 0.173 0.000 2.509 253 I HA 0.803 4.971 4.170 -0.003 0.000 0.293 253 I C 0.270 176.488 176.117 0.168 0.000 1.020 253 I CA -0.379 61.010 61.300 0.148 0.000 1.088 253 I CB 2.163 40.239 38.000 0.125 0.000 1.267 253 I HN 0.700 nan 8.210 nan 0.000 0.430 254 G N 3.663 112.565 108.800 0.170 0.000 2.690 254 G HA2 0.616 4.574 3.960 -0.003 0.000 0.293 254 G HA3 0.616 4.574 3.960 -0.003 0.000 0.293 254 G C -1.903 173.047 174.900 0.083 0.000 1.399 254 G CA -0.550 44.625 45.100 0.125 0.000 0.890 254 G HN 0.478 nan 8.290 nan 0.000 0.485 255 Q N 0.503 120.280 119.800 -0.038 0.000 2.333 255 Q HA 0.369 4.707 4.340 -0.003 0.000 0.268 255 Q C -0.101 175.876 176.000 -0.039 0.000 1.007 255 Q CA -0.763 54.788 55.803 -0.421 0.000 0.810 255 Q CB 1.339 29.639 28.738 -0.729 0.000 1.264 255 Q HN 0.538 nan 8.270 nan 0.000 0.452 256 K N 3.858 124.296 120.400 0.064 0.000 2.472 256 K HA 0.035 4.353 4.320 -0.003 0.000 0.280 256 K C -0.265 176.272 176.600 -0.105 0.000 1.028 256 K CA 0.149 56.429 56.287 -0.012 0.000 1.045 256 K CB 0.574 33.061 32.500 -0.022 0.000 0.902 256 K HN 0.586 nan 8.250 nan 0.000 0.478 257 R N 0.000 120.425 120.500 -0.125 0.000 2.786 257 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 257 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 257 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535