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 3e5u_1_C DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD DATA SEQUENCE KKKNKIIVYN LGELKHLSE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.455 176.300 0.258 0.000 2.045 9 D CA 0.000 54.136 54.000 0.228 0.000 0.868 9 D CB 0.000 40.888 40.800 0.146 0.000 0.688 10 F N 2.020 122.090 119.950 0.200 0.000 2.445 10 F HA 0.290 4.810 4.527 -0.012 0.000 0.359 10 F C 0.643 176.576 175.800 0.222 0.000 1.101 10 F CA -0.306 57.790 58.000 0.160 0.000 1.177 10 F CB 0.622 39.697 39.000 0.125 0.000 1.110 10 F HN -0.021 nan 8.300 nan 0.000 0.522 11 C N 5.803 124.776 119.300 -0.544 0.000 2.470 11 C HA 0.425 4.878 4.460 -0.011 0.000 0.311 11 C C 1.144 175.792 174.990 -0.570 0.000 1.387 11 C CA -0.492 58.279 59.018 -0.413 0.000 1.783 11 C CB -1.515 26.044 27.740 -0.301 0.000 2.416 11 C HN 0.992 nan 8.230 nan 0.000 0.558 12 G N 0.665 108.800 108.800 -1.109 0.000 2.476 12 G HA2 0.640 4.594 3.960 -0.011 0.000 0.286 12 G HA3 0.640 4.594 3.960 -0.011 0.000 0.286 12 G C -0.664 174.240 174.900 0.007 0.000 1.177 12 G CA 0.123 44.924 45.100 -0.497 0.000 0.870 12 G HN 0.699 nan 8.290 nan 0.000 0.528 13 A N 0.845 123.756 122.820 0.152 0.000 2.513 13 A HA 0.585 4.899 4.320 -0.011 0.000 0.296 13 A C 0.329 178.066 177.584 0.256 0.000 1.052 13 A CA -0.591 51.574 52.037 0.213 0.000 0.714 13 A CB 0.925 20.107 19.000 0.302 0.000 1.279 13 A HN 0.535 nan 8.150 nan 0.000 0.397 14 I N 1.845 122.515 120.570 0.166 0.000 2.867 14 I HA 0.139 4.303 4.170 -0.011 0.000 0.265 14 I C 0.517 176.739 176.117 0.174 0.000 1.162 14 I CA 0.932 62.337 61.300 0.175 0.000 1.471 14 I CB 0.098 38.158 38.000 0.099 0.000 1.123 14 I HN 0.695 nan 8.210 nan 0.000 0.440 15 I N -1.579 118.983 120.570 -0.014 0.000 2.740 15 I HA 0.435 4.599 4.170 -0.011 0.000 0.303 15 I C -2.618 173.177 176.117 -0.537 0.000 1.044 15 I CA -2.402 58.815 61.300 -0.138 0.000 1.064 15 I CB 1.929 39.876 38.000 -0.089 0.000 1.249 15 I HN -0.236 nan 8.210 nan 0.000 0.433 16 P HA 0.268 nan 4.420 nan 0.000 0.225 16 P C -1.290 175.594 177.300 -0.693 0.000 1.813 16 P CA 0.495 62.982 63.100 -1.022 0.000 1.013 16 P CB -0.215 31.196 31.700 -0.482 0.000 1.961 17 D N 1.660 121.593 120.400 -0.779 0.000 2.990 17 D HA 0.153 4.787 4.640 -0.011 0.000 0.227 17 D C -0.176 175.860 176.300 -0.440 0.000 1.249 17 D CA -0.212 53.550 54.000 -0.395 0.000 0.891 17 D CB 0.786 41.473 40.800 -0.188 0.000 1.647 17 D HN -0.090 nan 8.370 nan 0.000 0.530 18 N N 2.609 121.130 118.700 -0.299 0.000 2.705 18 N HA -0.228 4.505 4.740 -0.011 0.000 0.255 18 N C -0.534 174.897 175.510 -0.131 0.000 1.008 18 N CA 0.634 53.581 53.050 -0.172 0.000 0.742 18 N CB -1.527 36.892 38.487 -0.114 0.000 0.906 18 N HN 0.438 nan 8.380 nan 0.000 0.541 19 F N 0.056 119.899 119.950 -0.178 0.000 2.623 19 F HA -0.052 4.471 4.527 -0.007 0.000 0.383 19 F C 1.632 177.425 175.800 -0.010 0.000 1.077 19 F CA -0.601 57.316 58.000 -0.139 0.000 1.268 19 F CB 0.071 38.920 39.000 -0.251 0.000 1.053 19 F HN 0.175 nan 8.300 nan 0.000 0.571 20 F N 4.235 124.257 119.950 0.121 0.000 2.108 20 F HA -0.200 4.322 4.527 -0.008 0.000 0.118 20 F C -2.048 173.787 175.800 0.058 0.000 1.026 20 F CA -1.382 56.656 58.000 0.064 0.000 0.690 20 F CB -0.942 38.076 39.000 0.030 0.000 0.604 20 F HN 0.162 nan 8.300 nan 0.000 0.777 21 P HA 0.106 nan 4.420 nan 0.000 0.266 21 P C -0.159 177.130 177.300 -0.019 0.000 1.195 21 P CA 0.399 63.470 63.100 -0.048 0.000 0.768 21 P CB 0.514 32.161 31.700 -0.089 0.000 0.838 22 I N 2.048 122.720 120.570 0.170 0.000 2.697 22 I HA 0.136 4.299 4.170 -0.011 0.000 0.279 22 I C 1.523 177.772 176.117 0.220 0.000 1.171 22 I CA -0.316 61.096 61.300 0.187 0.000 1.135 22 I CB 0.729 38.841 38.000 0.187 0.000 1.445 22 I HN 0.375 nan 8.210 nan 0.000 0.541 23 E N 4.464 124.754 120.200 0.150 0.000 2.130 23 E HA -0.256 4.088 4.350 -0.011 0.000 0.196 23 E C 1.668 178.331 176.600 0.105 0.000 0.998 23 E CA 1.638 58.133 56.400 0.159 0.000 0.806 23 E CB 0.262 30.007 29.700 0.076 0.000 0.738 23 E HN 0.560 nan 8.360 nan 0.000 0.459 24 K N 0.218 120.653 120.400 0.057 0.000 2.442 24 K HA -0.016 4.298 4.320 -0.011 0.000 0.198 24 K C 2.245 178.826 176.600 -0.032 0.000 1.042 24 K CA 0.125 56.426 56.287 0.023 0.000 0.958 24 K CB -0.032 32.514 32.500 0.075 0.000 0.766 24 K HN 0.180 nan 8.250 nan 0.000 0.474 25 L N 0.317 121.436 121.223 -0.173 0.000 2.275 25 L HA -0.135 4.199 4.340 -0.011 0.000 0.215 25 L C 2.133 178.776 176.870 -0.379 0.000 1.119 25 L CA 0.828 55.418 54.840 -0.417 0.000 0.790 25 L CB -0.201 41.182 42.059 -1.127 0.000 0.919 25 L HN 0.161 nan 8.230 nan 0.000 0.443 26 R N -0.040 120.356 120.500 -0.173 0.000 2.139 26 R HA -0.189 4.145 4.340 -0.011 0.000 0.243 26 R C 1.694 177.955 176.300 -0.065 0.000 1.145 26 R CA 1.510 57.651 56.100 0.068 0.000 0.976 26 R CB -0.483 29.901 30.300 0.140 0.000 0.866 26 R HN 0.425 nan 8.270 nan 0.000 0.449 27 N N -0.310 118.232 118.700 -0.264 0.000 2.453 27 N HA -0.120 4.613 4.740 -0.011 0.000 0.183 27 N C 0.391 175.505 175.510 -0.660 0.000 1.041 27 N CA 1.084 53.816 53.050 -0.531 0.000 0.900 27 N CB 0.068 38.043 38.487 -0.853 0.000 0.961 27 N HN 0.406 nan 8.380 nan 0.000 0.443 28 Y N -1.290 119.028 120.300 0.029 0.000 2.557 28 Y HA 0.170 4.713 4.550 -0.010 0.000 0.247 28 Y C 1.783 177.809 175.900 0.210 0.000 1.164 28 Y CA -0.243 57.906 58.100 0.082 0.000 1.218 28 Y CB -0.029 38.436 38.460 0.008 0.000 1.210 28 Y HN 0.035 nan 8.280 nan 0.000 0.529 29 T N -1.986 112.711 114.554 0.239 0.000 2.929 29 T HA -0.239 4.104 4.350 -0.011 0.000 0.271 29 T C 1.750 176.475 174.700 0.042 0.000 1.085 29 T CA 1.256 63.447 62.100 0.152 0.000 1.125 29 T CB -0.095 68.862 68.868 0.148 0.000 0.874 29 T HN 0.398 nan 8.240 nan 0.000 0.494 30 Q N 1.257 121.100 119.800 0.073 0.000 2.437 30 Q HA 0.022 4.355 4.340 -0.011 0.000 0.210 30 Q C 1.853 177.883 176.000 0.049 0.000 0.972 30 Q CA 0.989 56.818 55.803 0.043 0.000 0.903 30 Q CB -0.703 28.061 28.738 0.043 0.000 0.967 30 Q HN 0.583 nan 8.270 nan 0.000 0.486 31 M N 0.368 120.033 119.600 0.108 0.000 2.556 31 M HA 0.223 4.697 4.480 -0.011 0.000 0.245 31 M C 0.928 177.252 176.300 0.041 0.000 1.128 31 M CA 0.593 55.958 55.300 0.110 0.000 1.069 31 M CB 0.605 33.319 32.600 0.190 0.000 1.469 31 M HN 0.221 nan 8.290 nan 0.000 0.494 32 G N 0.375 109.093 108.800 -0.137 0.000 3.075 32 G HA2 0.748 4.702 3.960 -0.011 0.000 0.253 32 G HA3 0.748 4.702 3.960 -0.011 0.000 0.253 32 G C -1.170 173.601 174.900 -0.214 0.000 1.353 32 G CA -0.732 44.137 45.100 -0.386 0.000 1.051 32 G HN 0.118 nan 8.290 nan 0.000 0.553 33 L N 1.132 122.247 121.223 -0.181 0.000 2.319 33 L HA 0.388 4.721 4.340 -0.011 0.000 0.281 33 L C -0.480 176.366 176.870 -0.039 0.000 1.005 33 L CA -0.804 53.982 54.840 -0.089 0.000 0.828 33 L CB 1.746 43.757 42.059 -0.080 0.000 1.227 33 L HN 0.205 nan 8.230 nan 0.000 0.415 34 I N 4.059 124.604 120.570 -0.042 0.000 2.471 34 I HA 0.257 4.420 4.170 -0.011 0.000 0.286 34 I C 0.293 176.384 176.117 -0.042 0.000 1.079 34 I CA 0.160 61.463 61.300 0.005 0.000 1.398 34 I CB 0.618 38.615 38.000 -0.004 0.000 1.403 34 I HN 0.619 nan 8.210 nan 0.000 0.530 35 R N 4.576 125.087 120.500 0.018 0.000 2.538 35 R HA 0.383 4.716 4.340 -0.011 0.000 0.292 35 R C -1.304 174.921 176.300 -0.125 0.000 1.008 35 R CA -0.869 55.144 56.100 -0.145 0.000 0.896 35 R CB 2.387 32.538 30.300 -0.247 0.000 1.187 35 R HN 0.485 nan 8.270 nan 0.000 0.440 36 D N 2.605 122.814 120.400 -0.319 0.000 2.163 36 D HA 0.387 5.020 4.640 -0.011 0.000 0.248 36 D C -0.625 175.382 176.300 -0.488 0.000 1.035 36 D CA 0.062 53.932 54.000 -0.215 0.000 0.872 36 D CB 1.318 42.048 40.800 -0.116 0.000 1.183 36 D HN 0.208 nan 8.370 nan 0.000 0.445 37 F N 0.631 120.602 119.950 0.035 0.000 2.529 37 F HA 0.514 5.033 4.527 -0.014 0.000 0.320 37 F C 0.646 176.459 175.800 0.021 0.000 1.118 37 F CA -1.048 56.972 58.000 0.034 0.000 0.915 37 F CB 1.596 40.629 39.000 0.055 0.000 1.161 37 F HN 0.260 nan 8.300 nan 0.000 0.445 38 A N 3.151 126.067 122.820 0.161 0.000 2.366 38 A HA 0.298 4.611 4.320 -0.011 0.000 0.249 38 A C 0.195 177.845 177.584 0.109 0.000 1.084 38 A CA -0.643 51.454 52.037 0.100 0.000 0.794 38 A CB 0.309 19.346 19.000 0.062 0.000 1.034 38 A HN 0.797 nan 8.150 nan 0.000 0.491 39 K N -0.010 120.432 120.400 0.071 0.000 2.530 39 K HA 0.198 4.511 4.320 -0.011 0.000 0.280 39 K C 1.261 177.896 176.600 0.057 0.000 1.004 39 K CA 1.423 57.743 56.287 0.055 0.000 1.071 39 K CB -0.235 32.287 32.500 0.037 0.000 0.876 39 K HN 1.582 nan 8.250 nan 0.000 0.487 40 G N 2.182 111.011 108.800 0.049 0.000 2.225 40 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.254 40 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.254 40 G C 0.084 175.029 174.900 0.074 0.000 0.988 40 G CA 0.298 45.428 45.100 0.052 0.000 0.625 40 G HN 0.628 nan 8.290 nan 0.000 0.527 41 S N 0.581 116.341 115.700 0.101 0.000 2.593 41 S HA 0.605 5.069 4.470 -0.011 0.000 0.269 41 S C 0.699 175.363 174.600 0.106 0.000 1.334 41 S CA 0.301 58.594 58.200 0.154 0.000 1.015 41 S CB 1.411 64.774 63.200 0.272 0.000 0.912 41 S HN 1.548 nan 8.310 nan 0.000 0.541 42 A N 2.291 125.198 122.820 0.146 0.000 2.302 42 A HA 0.405 4.719 4.320 -0.011 0.000 0.295 42 A C 1.012 178.538 177.584 -0.096 0.000 1.235 42 A CA -0.629 51.457 52.037 0.081 0.000 0.876 42 A CB -0.011 19.130 19.000 0.235 0.000 1.133 42 A HN 0.670 nan 8.150 nan 0.000 0.533 43 V N 3.510 123.176 119.914 -0.414 0.000 2.379 43 V HA -0.053 4.060 4.120 -0.011 0.000 0.245 43 V C 0.777 176.790 176.094 -0.135 0.000 1.044 43 V CA 1.458 63.286 62.300 -0.787 0.000 1.036 43 V CB -0.418 30.946 31.823 -0.764 0.000 0.664 43 V HN 0.734 nan 8.190 nan 0.000 0.453 44 I N 0.368 120.898 120.570 -0.067 0.000 2.439 44 I HA 0.306 4.470 4.170 -0.011 0.000 0.283 44 I C -0.374 175.826 176.117 0.138 0.000 1.023 44 I CA -0.168 61.171 61.300 0.066 0.000 1.100 44 I CB 1.688 39.682 38.000 -0.010 0.000 1.238 44 I HN 0.137 nan 8.210 nan 0.000 0.445 45 M N 7.197 126.896 119.600 0.165 0.000 2.243 45 M HA 0.264 4.737 4.480 -0.011 0.000 0.341 45 M C -2.276 174.093 176.300 0.114 0.000 1.130 45 M CA -1.367 54.034 55.300 0.168 0.000 1.162 45 M CB 0.057 32.723 32.600 0.110 0.000 1.497 45 M HN 0.143 nan 8.290 nan 0.000 0.456 46 P HA 0.026 nan 4.420 nan 0.000 0.264 46 P C 0.710 177.999 177.300 -0.018 0.000 1.193 46 P CA 0.858 63.930 63.100 -0.046 0.000 0.763 46 P CB 0.416 31.994 31.700 -0.203 0.000 0.810 47 G N 1.565 110.362 108.800 -0.005 0.000 2.199 47 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.254 47 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.254 47 G C 0.200 175.116 174.900 0.026 0.000 0.982 47 G CA -0.107 44.996 45.100 0.005 0.000 0.632 47 G HN 0.620 nan 8.290 nan 0.000 0.529 48 E N 1.584 121.811 120.200 0.045 0.000 2.316 48 E HA 0.515 4.859 4.350 -0.011 0.000 0.275 48 E C 0.473 177.116 176.600 0.073 0.000 1.029 48 E CA 0.489 56.930 56.400 0.069 0.000 0.871 48 E CB 0.344 30.106 29.700 0.104 0.000 1.022 48 E HN 0.570 nan 8.360 nan 0.000 0.418 49 E N 5.670 125.915 120.200 0.075 0.000 2.152 49 E HA 0.239 4.582 4.350 -0.011 0.000 0.285 49 E C -0.452 176.215 176.600 0.111 0.000 1.043 49 E CA -0.416 56.030 56.400 0.078 0.000 0.839 49 E CB 0.463 30.203 29.700 0.066 0.000 1.069 49 E HN 0.324 nan 8.360 nan 0.000 0.399 50 I N 2.915 123.548 120.570 0.105 0.000 2.377 50 I HA 0.441 4.605 4.170 -0.011 0.000 0.293 50 I C 0.724 176.889 176.117 0.080 0.000 0.987 50 I CA -0.524 60.852 61.300 0.126 0.000 1.185 50 I CB 1.438 39.477 38.000 0.065 0.000 1.341 50 I HN 0.668 nan 8.210 nan 0.000 0.455 51 T N 0.315 114.925 114.554 0.093 0.000 3.866 51 T HA 0.490 4.834 4.350 -0.011 0.000 0.241 51 T C -0.116 174.592 174.700 0.014 0.000 1.017 51 T CA -0.485 61.624 62.100 0.016 0.000 1.300 51 T CB -0.124 68.766 68.868 0.037 0.000 0.968 51 T HN 0.392 nan 8.240 nan 0.000 0.595 52 S N 1.349 117.059 115.700 0.017 0.000 2.536 52 S HA 0.572 5.035 4.470 -0.011 0.000 0.271 52 S C -0.441 174.128 174.600 -0.051 0.000 1.134 52 S CA -0.953 57.272 58.200 0.042 0.000 0.897 52 S CB 1.611 64.946 63.200 0.225 0.000 1.094 52 S HN 0.522 nan 8.310 nan 0.000 0.473 53 M N 2.620 122.224 119.600 0.007 0.000 2.228 53 M HA 0.367 4.841 4.480 -0.011 0.000 0.351 53 M C -0.822 175.473 176.300 -0.009 0.000 1.233 53 M CA 0.396 55.696 55.300 -0.000 0.000 1.129 53 M CB 0.104 32.720 32.600 0.028 0.000 1.604 53 M HN 0.488 nan 8.290 nan 0.000 0.457 54 I N 3.451 123.940 120.570 -0.135 0.000 2.390 54 I HA 0.270 4.433 4.170 -0.011 0.000 0.283 54 I C -0.883 175.238 176.117 0.006 0.000 1.016 54 I CA -0.453 60.675 61.300 -0.287 0.000 1.151 54 I CB 0.854 38.409 38.000 -0.741 0.000 1.293 54 I HN 0.477 nan 8.210 nan 0.000 0.458 55 F N 7.590 127.562 119.950 0.037 0.000 2.411 55 F HA 0.471 4.994 4.527 -0.007 0.000 0.350 55 F C -0.554 175.299 175.800 0.089 0.000 1.114 55 F CA -0.647 57.427 58.000 0.124 0.000 1.135 55 F CB 0.887 40.083 39.000 0.326 0.000 1.120 55 F HN 0.240 nan 8.300 nan 0.000 0.495 56 L N 7.671 128.520 121.223 -0.622 0.000 2.282 56 L HA 0.195 4.528 4.340 -0.011 0.000 0.287 56 L C 0.785 177.226 176.870 -0.717 0.000 1.075 56 L CA 0.040 54.595 54.840 -0.475 0.000 0.839 56 L CB 0.848 42.739 42.059 -0.280 0.000 1.219 56 L HN 0.660 nan 8.230 nan 0.000 0.434 57 V N 2.093 121.764 119.914 -0.406 0.000 2.244 57 V HA -0.114 3.999 4.120 -0.011 0.000 0.244 57 V C 0.779 176.795 176.094 -0.130 0.000 1.042 57 V CA 1.414 63.586 62.300 -0.214 0.000 1.006 57 V CB -0.517 31.326 31.823 0.033 0.000 0.641 57 V HN 0.894 nan 8.190 nan 0.000 0.446 58 E N -1.606 118.550 120.200 -0.074 0.000 2.366 58 E HA 0.592 4.935 4.350 -0.011 0.000 0.278 58 E C -0.233 176.351 176.600 -0.027 0.000 0.923 58 E CA -0.176 56.197 56.400 -0.045 0.000 0.761 58 E CB 2.340 32.032 29.700 -0.013 0.000 1.231 58 E HN 0.367 nan 8.360 nan 0.000 0.443 59 G N 1.257 110.042 108.800 -0.026 0.000 2.297 59 G HA2 0.068 4.021 3.960 -0.011 0.000 0.209 59 G HA3 0.068 4.021 3.960 -0.011 0.000 0.209 59 G C -1.492 173.398 174.900 -0.017 0.000 1.267 59 G CA -0.381 44.714 45.100 -0.008 0.000 1.127 59 G HN 0.673 nan 8.290 nan 0.000 0.498 60 K N -0.474 119.923 120.400 -0.005 0.000 2.561 60 K HA 0.664 4.977 4.320 -0.011 0.000 0.254 60 K C -1.450 175.154 176.600 0.007 0.000 0.942 60 K CA -0.768 55.522 56.287 0.005 0.000 0.818 60 K CB 1.464 33.969 32.500 0.007 0.000 1.306 60 K HN 0.604 nan 8.250 nan 0.000 0.435 61 I N 2.845 123.426 120.570 0.018 0.000 2.608 61 I HA 0.358 4.522 4.170 -0.011 0.000 0.295 61 I C -0.766 175.339 176.117 -0.020 0.000 1.049 61 I CA -0.954 60.322 61.300 -0.041 0.000 1.063 61 I CB 2.238 40.181 38.000 -0.095 0.000 1.248 61 I HN 0.436 nan 8.210 nan 0.000 0.424 62 K N 6.581 126.898 120.400 -0.139 0.000 2.265 62 K HA 0.565 4.878 4.320 -0.011 0.000 0.267 62 K C -1.595 174.751 176.600 -0.424 0.000 0.994 62 K CA -0.544 55.548 56.287 -0.325 0.000 0.860 62 K CB 1.460 33.820 32.500 -0.234 0.000 1.099 62 K HN 0.556 nan 8.250 nan 0.000 0.448 63 L N 4.591 125.504 121.223 -0.517 0.000 2.298 63 L HA 0.422 4.756 4.340 -0.011 0.000 0.284 63 L C -1.369 175.218 176.870 -0.473 0.000 1.013 63 L CA -0.478 54.036 54.840 -0.544 0.000 0.824 63 L CB 1.125 42.715 42.059 -0.782 0.000 1.221 63 L HN 0.698 nan 8.230 nan 0.000 0.418 64 D N 4.331 124.528 120.400 -0.337 0.000 2.374 64 D HA 0.477 5.111 4.640 -0.011 0.000 0.239 64 D C -0.679 175.507 176.300 -0.190 0.000 0.991 64 D CA -0.173 53.694 54.000 -0.222 0.000 0.960 64 D CB 2.826 43.556 40.800 -0.116 0.000 1.284 64 D HN 0.429 nan 8.370 nan 0.000 0.512 65 I N 0.770 121.215 120.570 -0.209 0.000 2.498 65 I HA 0.440 4.604 4.170 -0.011 0.000 0.301 65 I C -0.966 174.949 176.117 -0.337 0.000 0.984 65 I CA -0.648 60.472 61.300 -0.301 0.000 1.204 65 I CB 0.809 38.560 38.000 -0.415 0.000 1.362 65 I HN 0.202 nan 8.210 nan 0.000 0.471 66 I N 7.081 127.442 120.570 -0.347 0.000 2.447 66 I HA 0.308 4.472 4.170 -0.011 0.000 0.287 66 I C -0.701 175.223 176.117 -0.322 0.000 1.023 66 I CA -0.470 60.677 61.300 -0.255 0.000 1.083 66 I CB 1.522 39.456 38.000 -0.110 0.000 1.245 66 I HN 0.425 nan 8.210 nan 0.000 0.434 67 F N 3.225 123.174 119.950 -0.001 0.000 2.390 67 F HA 0.142 4.663 4.527 -0.010 0.000 0.307 67 F C 1.595 177.391 175.800 -0.006 0.000 1.227 67 F CA -0.268 57.730 58.000 -0.003 0.000 1.179 67 F CB 0.584 39.584 39.000 0.001 0.000 1.280 67 F HN 0.477 nan 8.300 nan 0.000 0.548 68 E N 0.065 120.406 120.200 0.235 0.000 2.209 68 E HA -0.209 4.134 4.350 -0.011 0.000 0.196 68 E C 1.127 177.776 176.600 0.082 0.000 0.993 68 E CA 1.405 57.873 56.400 0.113 0.000 0.819 68 E CB -0.410 29.343 29.700 0.089 0.000 0.745 68 E HN 0.553 nan 8.360 nan 0.000 0.477 69 D N -1.044 119.417 120.400 0.102 0.000 2.340 69 D HA 0.080 4.714 4.640 -0.011 0.000 0.220 69 D C 1.296 177.633 176.300 0.062 0.000 1.039 69 D CA 0.599 54.639 54.000 0.066 0.000 0.866 69 D CB 0.042 40.872 40.800 0.050 0.000 0.913 69 D HN 0.182 nan 8.370 nan 0.000 0.523 70 G N 0.255 109.098 108.800 0.073 0.000 2.179 70 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.260 70 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.260 70 G C 0.440 175.374 174.900 0.056 0.000 0.977 70 G CA 0.460 45.583 45.100 0.039 0.000 0.641 70 G HN 0.889 nan 8.290 nan 0.000 0.533 71 S N -0.379 115.390 115.700 0.116 0.000 2.579 71 S HA 0.553 5.016 4.470 -0.011 0.000 0.275 71 S C -0.061 174.626 174.600 0.145 0.000 1.345 71 S CA 0.673 58.958 58.200 0.142 0.000 1.031 71 S CB 2.122 65.431 63.200 0.181 0.000 0.892 71 S HN 0.836 nan 8.310 nan 0.000 0.529 72 E N 0.666 120.929 120.200 0.105 0.000 2.331 72 E HA 0.467 4.810 4.350 -0.011 0.000 0.275 72 E C -1.590 175.043 176.600 0.056 0.000 0.895 72 E CA -0.896 55.526 56.400 0.037 0.000 0.753 72 E CB 1.043 30.763 29.700 0.034 0.000 1.216 72 E HN 0.561 nan 8.360 nan 0.000 0.434 73 K N 2.911 123.315 120.400 0.005 0.000 2.422 73 K HA 0.303 4.616 4.320 -0.011 0.000 0.251 73 K C -0.774 175.807 176.600 -0.032 0.000 0.933 73 K CA -1.057 55.247 56.287 0.029 0.000 0.798 73 K CB 1.730 34.286 32.500 0.093 0.000 1.238 73 K HN 0.564 nan 8.250 nan 0.000 0.428 74 L N 3.402 124.613 121.223 -0.021 0.000 2.540 74 L HA -0.020 4.313 4.340 -0.011 0.000 0.276 74 L C 0.631 177.486 176.870 -0.025 0.000 1.212 74 L CA 0.738 55.530 54.840 -0.081 0.000 0.893 74 L CB 0.042 42.064 42.059 -0.061 0.000 1.138 74 L HN 0.705 nan 8.230 nan 0.000 0.491 75 L N 5.354 126.519 121.223 -0.097 0.000 2.265 75 L HA 0.214 4.547 4.340 -0.011 0.000 0.195 75 L C -0.220 176.795 176.870 0.242 0.000 1.083 75 L CA 0.158 55.030 54.840 0.053 0.000 0.798 75 L CB -0.178 41.814 42.059 -0.111 0.000 0.989 75 L HN 0.795 nan 8.230 nan 0.000 0.472 76 Y N -3.968 116.308 120.300 -0.040 0.000 2.689 76 Y HA 0.549 5.091 4.550 -0.013 0.000 0.333 76 Y C -1.529 174.140 175.900 -0.384 0.000 1.208 76 Y CA -1.799 56.213 58.100 -0.147 0.000 1.055 76 Y CB 0.800 39.267 38.460 0.010 0.000 1.304 76 Y HN -0.200 nan 8.280 nan 0.000 0.455 77 Y N 1.132 121.521 120.300 0.148 0.000 2.420 77 Y HA 0.832 5.379 4.550 -0.004 0.000 0.334 77 Y C -0.047 175.908 175.900 0.092 0.000 1.094 77 Y CA -0.576 57.563 58.100 0.064 0.000 1.126 77 Y CB 2.298 40.730 38.460 -0.045 0.000 1.217 77 Y HN 0.889 nan 8.280 nan 0.000 0.462 78 A N 1.219 124.181 122.820 0.237 0.000 2.422 78 A HA 0.838 5.151 4.320 -0.011 0.000 0.302 78 A C -0.374 177.235 177.584 0.041 0.000 1.041 78 A CA -0.060 52.045 52.037 0.114 0.000 0.708 78 A CB 1.084 20.197 19.000 0.187 0.000 1.257 78 A HN 0.884 nan 8.150 nan 0.000 0.414 79 G N 0.034 108.823 108.800 -0.018 0.000 3.251 79 G HA2 0.633 4.587 3.960 -0.011 0.000 0.248 79 G HA3 0.633 4.587 3.960 -0.011 0.000 0.248 79 G C 0.370 175.217 174.900 -0.089 0.000 1.320 79 G CA -0.199 44.874 45.100 -0.046 0.000 0.982 79 G HN 1.424 nan 8.290 nan 0.000 0.575 80 G N -1.154 107.592 108.800 -0.091 0.000 2.265 80 G HA2 0.305 4.258 3.960 -0.011 0.000 0.240 80 G HA3 0.305 4.258 3.960 -0.011 0.000 0.240 80 G C 0.492 175.311 174.900 -0.134 0.000 1.270 80 G CA 0.897 45.920 45.100 -0.128 0.000 0.901 80 G HN 1.020 nan 8.290 nan 0.000 0.507 81 N N -0.264 118.282 118.700 -0.258 0.000 2.965 81 N HA -0.210 4.524 4.740 -0.011 0.000 0.232 81 N C 0.626 176.127 175.510 -0.015 0.000 0.913 81 N CA 0.705 53.684 53.050 -0.118 0.000 0.981 81 N CB -0.950 37.601 38.487 0.108 0.000 1.077 81 N HN 0.494 nan 8.380 nan 0.000 0.589 82 S N 0.242 115.870 115.700 -0.122 0.000 2.593 82 S HA 0.442 4.906 4.470 -0.011 0.000 0.269 82 S C -0.122 174.495 174.600 0.028 0.000 1.334 82 S CA -0.236 57.949 58.200 -0.025 0.000 1.015 82 S CB 1.375 64.552 63.200 -0.038 0.000 0.912 82 S HN 0.275 nan 8.310 nan 0.000 0.541 83 L N 2.657 123.930 121.223 0.083 0.000 2.381 83 L HA 0.574 4.908 4.340 -0.011 0.000 0.274 83 L C -1.241 175.654 176.870 0.042 0.000 0.988 83 L CA -0.188 54.716 54.840 0.108 0.000 0.824 83 L CB 1.130 43.250 42.059 0.102 0.000 1.263 83 L HN 0.580 nan 8.230 nan 0.000 0.410 84 I N 4.455 125.048 120.570 0.038 0.000 2.325 84 I HA 0.335 4.499 4.170 -0.011 0.000 0.291 84 I C 1.201 177.302 176.117 -0.025 0.000 1.019 84 I CA -0.120 61.213 61.300 0.055 0.000 1.302 84 I CB 1.507 39.504 38.000 -0.005 0.000 1.401 84 I HN 0.832 nan 8.210 nan 0.000 0.485 85 G N 5.473 114.261 108.800 -0.020 0.000 3.440 85 G HA2 0.089 4.042 3.960 -0.011 0.000 0.263 85 G HA3 0.089 4.042 3.960 -0.011 0.000 0.263 85 G C 0.636 175.598 174.900 0.103 0.000 1.236 85 G CA -0.339 44.717 45.100 -0.074 0.000 0.927 85 G HN 0.552 nan 8.290 nan 0.000 0.530 86 K N 0.841 121.260 120.400 0.031 0.000 3.006 86 K HA 0.190 4.504 4.320 -0.011 0.000 0.262 86 K C 1.140 177.725 176.600 -0.025 0.000 1.289 86 K CA -0.492 55.815 56.287 0.033 0.000 1.245 86 K CB 0.558 33.054 32.500 -0.007 0.000 1.614 86 K HN 0.155 nan 8.250 nan 0.000 0.322 87 L N 0.520 121.703 121.223 -0.066 0.000 2.217 87 L HA 0.001 4.334 4.340 -0.011 0.000 0.211 87 L C -0.259 176.252 176.870 -0.600 0.000 1.107 87 L CA 1.536 56.169 54.840 -0.346 0.000 0.783 87 L CB 0.039 41.818 42.059 -0.467 0.000 0.919 87 L HN 0.181 nan 8.230 nan 0.000 0.442 88 Y N -1.063 119.291 120.300 0.089 0.000 2.570 88 Y HA 0.565 5.109 4.550 -0.010 0.000 0.345 88 Y C -2.040 173.892 175.900 0.053 0.000 1.014 88 Y CA -3.350 54.789 58.100 0.065 0.000 1.063 88 Y CB -0.170 38.320 38.460 0.050 0.000 1.272 88 Y HN -0.157 nan 8.280 nan 0.000 0.477 89 P HA 0.026 nan 4.420 nan 0.000 0.264 89 P C 0.542 177.903 177.300 0.103 0.000 1.193 89 P CA 0.228 63.398 63.100 0.118 0.000 0.763 89 P CB 0.740 32.499 31.700 0.098 0.000 0.810 90 T N -1.623 112.973 114.554 0.071 0.000 2.985 90 T HA 0.296 4.639 4.350 -0.011 0.000 0.254 90 T C 1.379 176.099 174.700 0.033 0.000 1.021 90 T CA 0.595 62.726 62.100 0.053 0.000 0.957 90 T CB -0.477 68.417 68.868 0.044 0.000 1.047 90 T HN 0.580 nan 8.240 nan 0.000 0.511 91 G N 2.011 110.830 108.800 0.032 0.000 2.184 91 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.264 91 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.264 91 G C -0.075 174.834 174.900 0.016 0.000 0.975 91 G CA 0.024 45.140 45.100 0.026 0.000 0.642 91 G HN 0.627 nan 8.290 nan 0.000 0.536 92 N N 0.862 119.561 118.700 -0.002 0.000 2.499 92 N HA 0.304 5.038 4.740 -0.011 0.000 0.281 92 N C -0.258 175.224 175.510 -0.047 0.000 1.098 92 N CA -0.439 52.587 53.050 -0.040 0.000 0.979 92 N CB 0.910 39.356 38.487 -0.069 0.000 1.121 92 N HN 0.261 nan 8.380 nan 0.000 0.466 93 N N 2.587 121.244 118.700 -0.072 0.000 2.405 93 N HA 0.115 4.849 4.740 -0.011 0.000 0.260 93 N C -0.960 174.495 175.510 -0.093 0.000 1.152 93 N CA -0.073 52.937 53.050 -0.066 0.000 0.948 93 N CB 0.141 38.590 38.487 -0.063 0.000 1.111 93 N HN 0.358 nan 8.380 nan 0.000 0.485 94 I N 3.833 124.371 120.570 -0.053 0.000 2.441 94 I HA 0.238 4.401 4.170 -0.011 0.000 0.295 94 I C -0.547 175.587 176.117 0.029 0.000 0.994 94 I CA -0.869 60.395 61.300 -0.061 0.000 1.144 94 I CB 0.993 38.943 38.000 -0.083 0.000 1.314 94 I HN 0.480 nan 8.210 nan 0.000 0.445 95 Y N 5.288 125.500 120.300 -0.147 0.000 2.332 95 Y HA 0.717 5.262 4.550 -0.008 0.000 0.326 95 Y C -0.709 175.100 175.900 -0.153 0.000 0.978 95 Y CA -0.761 57.266 58.100 -0.122 0.000 1.205 95 Y CB 1.420 39.819 38.460 -0.103 0.000 1.131 95 Y HN 0.656 nan 8.280 nan 0.000 0.462 96 A N 4.411 127.031 122.820 -0.332 0.000 2.318 96 A HA 0.677 4.990 4.320 -0.011 0.000 0.317 96 A C -0.572 176.694 177.584 -0.531 0.000 1.159 96 A CA -0.475 51.290 52.037 -0.454 0.000 0.799 96 A CB 0.810 19.620 19.000 -0.316 0.000 1.194 96 A HN 0.726 nan 8.150 nan 0.000 0.479 97 T N -0.295 113.928 114.554 -0.552 0.000 2.856 97 T HA 0.718 5.062 4.350 -0.011 0.000 0.283 97 T C 0.048 174.614 174.700 -0.224 0.000 1.008 97 T CA -0.090 61.779 62.100 -0.385 0.000 0.997 97 T CB 1.643 70.275 68.868 -0.393 0.000 0.992 97 T HN 1.539 nan 8.240 nan 0.000 0.454 98 A N 3.767 126.500 122.820 -0.146 0.000 2.438 98 A HA 0.419 4.732 4.320 -0.011 0.000 0.280 98 A C 1.231 178.804 177.584 -0.019 0.000 1.160 98 A CA -0.561 51.442 52.037 -0.057 0.000 0.821 98 A CB -0.502 18.513 19.000 0.025 0.000 1.101 98 A HN 0.993 nan 8.150 nan 0.000 0.515 99 M N 1.069 120.665 119.600 -0.008 0.000 2.506 99 M HA 0.051 4.524 4.480 -0.011 0.000 0.260 99 M C 0.249 176.557 176.300 0.014 0.000 1.104 99 M CA 1.131 56.438 55.300 0.011 0.000 1.112 99 M CB -0.058 32.561 32.600 0.032 0.000 1.401 99 M HN 0.784 nan 8.290 nan 0.000 0.473 100 E N -0.535 119.675 120.200 0.017 0.000 2.445 100 E HA 0.402 4.746 4.350 -0.011 0.000 0.273 100 E C -2.713 173.910 176.600 0.038 0.000 0.961 100 E CA -2.502 53.910 56.400 0.020 0.000 0.807 100 E CB 0.778 30.484 29.700 0.010 0.000 1.362 100 E HN -0.196 nan 8.360 nan 0.000 0.453 101 P HA 0.026 nan 4.420 nan 0.000 0.264 101 P C -0.957 176.381 177.300 0.063 0.000 1.193 101 P CA 0.347 63.480 63.100 0.056 0.000 0.763 101 P CB 0.360 32.082 31.700 0.036 0.000 0.810 102 T N 3.566 118.185 114.554 0.109 0.000 2.928 102 T HA 0.407 4.751 4.350 -0.011 0.000 0.296 102 T C -0.438 174.365 174.700 0.172 0.000 1.000 102 T CA -0.683 61.491 62.100 0.123 0.000 0.989 102 T CB 1.278 70.219 68.868 0.121 0.000 1.005 102 T HN 0.266 nan 8.240 nan 0.000 0.442 103 R N 2.335 122.904 120.500 0.114 0.000 2.294 103 R HA 0.676 5.010 4.340 -0.011 0.000 0.319 103 R C -0.100 176.286 176.300 0.143 0.000 0.984 103 R CA -0.387 55.786 56.100 0.121 0.000 0.861 103 R CB 0.670 31.011 30.300 0.067 0.000 1.104 103 R HN 0.791 nan 8.270 nan 0.000 0.451 104 T N -0.035 114.665 114.554 0.243 0.000 2.916 104 T HA 0.490 4.833 4.350 -0.011 0.000 0.292 104 T C -0.952 173.935 174.700 0.311 0.000 1.064 104 T CA -0.812 61.451 62.100 0.273 0.000 1.011 104 T CB 1.664 70.797 68.868 0.440 0.000 1.152 104 T HN 0.628 nan 8.240 nan 0.000 0.510 105 C N 2.354 121.835 119.300 0.302 0.000 2.397 105 C HA 0.754 5.207 4.460 -0.011 0.000 0.325 105 C C -1.623 173.444 174.990 0.127 0.000 1.201 105 C CA -0.845 58.292 59.018 0.198 0.000 1.377 105 C CB -0.613 27.174 27.740 0.079 0.000 2.038 105 C HN 0.863 nan 8.230 nan 0.000 0.457 106 W N 5.390 126.582 121.300 -0.179 0.000 2.335 106 W HA 0.558 5.210 4.660 -0.013 0.000 0.307 106 W C -0.563 175.821 176.519 -0.226 0.000 1.117 106 W CA -0.656 56.642 57.345 -0.078 0.000 1.228 106 W CB 0.480 29.933 29.460 -0.011 0.000 1.240 106 W HN 0.546 nan 8.180 nan 0.000 0.468 107 F N 3.294 123.336 119.950 0.153 0.000 2.347 107 F HA 0.278 4.798 4.527 -0.012 0.000 0.366 107 F C 1.025 176.839 175.800 0.022 0.000 1.107 107 F CA -0.944 57.087 58.000 0.053 0.000 1.058 107 F CB 0.799 39.782 39.000 -0.030 0.000 1.236 107 F HN 0.222 nan 8.300 nan 0.000 0.456 108 S N 1.278 117.082 115.700 0.173 0.000 2.587 108 S HA 0.025 4.488 4.470 -0.011 0.000 0.260 108 S C 1.358 175.987 174.600 0.047 0.000 1.353 108 S CA -0.409 57.847 58.200 0.092 0.000 0.995 108 S CB 0.952 64.197 63.200 0.074 0.000 0.912 108 S HN 0.821 nan 8.310 nan 0.000 0.568 109 E N 1.040 121.244 120.200 0.007 0.000 2.070 109 E HA -0.247 4.097 4.350 -0.011 0.000 0.197 109 E C 1.930 178.535 176.600 0.009 0.000 1.004 109 E CA 1.619 58.027 56.400 0.013 0.000 0.805 109 E CB -0.188 29.547 29.700 0.059 0.000 0.744 109 E HN 0.726 nan 8.360 nan 0.000 0.451 110 K N 0.099 120.512 120.400 0.022 0.000 2.009 110 K HA -0.180 4.134 4.320 -0.011 0.000 0.210 110 K C 2.434 179.025 176.600 -0.015 0.000 1.049 110 K CA 1.735 58.029 56.287 0.012 0.000 0.929 110 K CB -0.263 32.251 32.500 0.023 0.000 0.714 110 K HN 0.150 nan 8.250 nan 0.000 0.440 111 S N 1.028 116.735 115.700 0.011 0.000 2.370 111 S HA -0.161 4.302 4.470 -0.011 0.000 0.226 111 S C 2.003 176.550 174.600 -0.089 0.000 1.033 111 S CA 1.154 59.374 58.200 0.033 0.000 1.011 111 S CB -0.557 62.731 63.200 0.146 0.000 0.852 111 S HN 0.247 nan 8.310 nan 0.000 0.457 112 L N 0.784 121.889 121.223 -0.197 0.000 2.083 112 L HA -0.052 4.282 4.340 -0.011 0.000 0.209 112 L C 3.154 179.547 176.870 -0.796 0.000 1.083 112 L CA 1.482 55.928 54.840 -0.658 0.000 0.752 112 L CB -0.491 41.232 42.059 -0.561 0.000 0.899 112 L HN 0.310 nan 8.230 nan 0.000 0.433 113 R N -0.653 119.663 120.500 -0.305 0.000 2.091 113 R HA -0.142 4.191 4.340 -0.011 0.000 0.238 113 R C 2.293 178.504 176.300 -0.149 0.000 1.136 113 R CA 1.933 57.952 56.100 -0.135 0.000 0.959 113 R CB -0.730 29.562 30.300 -0.014 0.000 0.856 113 R HN 0.336 nan 8.270 nan 0.000 0.437 114 T N 0.718 115.181 114.554 -0.152 0.000 2.708 114 T HA -0.108 4.235 4.350 -0.011 0.000 0.266 114 T C 2.030 176.617 174.700 -0.188 0.000 1.037 114 T CA 1.424 63.458 62.100 -0.111 0.000 1.146 114 T CB -0.234 68.600 68.868 -0.058 0.000 0.865 114 T HN -0.008 nan 8.240 nan 0.000 0.435 115 V N 1.176 120.876 119.914 -0.356 0.000 2.282 115 V HA -0.166 3.948 4.120 -0.011 0.000 0.249 115 V C 2.224 178.089 176.094 -0.380 0.000 1.057 115 V CA 1.737 63.721 62.300 -0.528 0.000 1.032 115 V CB -0.818 30.541 31.823 -0.774 0.000 0.645 115 V HN 0.393 nan 8.190 nan 0.000 0.447 116 F N 0.389 120.199 119.950 -0.232 0.000 2.325 116 F HA 0.024 4.544 4.527 -0.011 0.000 0.299 116 F C 2.458 178.180 175.800 -0.131 0.000 1.090 116 F CA 0.633 58.514 58.000 -0.198 0.000 1.392 116 F CB -0.979 37.916 39.000 -0.175 0.000 1.053 116 F HN 0.053 nan 8.300 nan 0.000 0.521 117 R N -0.487 120.045 120.500 0.054 0.000 2.148 117 R HA -0.081 4.252 4.340 -0.011 0.000 0.227 117 R C 1.933 178.237 176.300 0.007 0.000 1.103 117 R CA 1.712 57.829 56.100 0.028 0.000 0.983 117 R CB -0.673 29.634 30.300 0.012 0.000 0.874 117 R HN 0.209 nan 8.270 nan 0.000 0.451 118 T N -0.578 113.956 114.554 -0.034 0.000 2.894 118 T HA -0.055 4.289 4.350 -0.011 0.000 0.258 118 T C 0.205 174.895 174.700 -0.016 0.000 1.043 118 T CA 0.872 62.955 62.100 -0.027 0.000 1.141 118 T CB 0.126 68.957 68.868 -0.061 0.000 0.873 118 T HN 0.078 nan 8.240 nan 0.000 0.449 119 D N 0.626 120.984 120.400 -0.070 0.000 2.323 119 D HA 0.131 4.765 4.640 -0.011 0.000 0.242 119 D C 0.745 177.049 176.300 0.006 0.000 1.347 119 D CA -0.359 53.624 54.000 -0.027 0.000 0.988 119 D CB 0.976 41.744 40.800 -0.053 0.000 1.314 119 D HN 0.369 nan 8.370 nan 0.000 0.564 120 E N 1.599 121.823 120.200 0.040 0.000 2.204 120 E HA -0.184 4.159 4.350 -0.011 0.000 0.195 120 E C 0.471 177.117 176.600 0.077 0.000 0.990 120 E CA 0.677 57.102 56.400 0.041 0.000 0.821 120 E CB 0.115 29.857 29.700 0.070 0.000 0.750 120 E HN 0.220 nan 8.360 nan 0.000 0.477 121 D N 0.675 121.138 120.400 0.105 0.000 2.228 121 D HA -0.150 4.483 4.640 -0.011 0.000 0.203 121 D C 1.713 178.074 176.300 0.101 0.000 0.988 121 D CA 1.033 55.125 54.000 0.153 0.000 0.864 121 D CB -0.060 40.801 40.800 0.103 0.000 0.928 121 D HN 0.297 nan 8.370 nan 0.000 0.469 122 M N -0.146 119.466 119.600 0.019 0.000 2.296 122 M HA -0.031 4.442 4.480 -0.011 0.000 0.265 122 M C 2.244 178.420 176.300 -0.207 0.000 1.064 122 M CA 0.464 55.760 55.300 -0.008 0.000 1.109 122 M CB -0.680 31.938 32.600 0.031 0.000 1.396 122 M HN 0.086 nan 8.290 nan 0.000 0.430 123 I N -0.140 120.065 120.570 -0.608 0.000 2.113 123 I HA -0.350 3.813 4.170 -0.011 0.000 0.242 123 I C 2.094 177.446 176.117 -1.275 0.000 1.064 123 I CA 1.764 62.266 61.300 -1.330 0.000 1.320 123 I CB -0.598 36.419 38.000 -1.639 0.000 1.028 123 I HN 0.100 nan 8.210 nan 0.000 0.406 124 F N 0.368 119.985 119.950 -0.554 0.000 2.293 124 F HA -0.076 4.445 4.527 -0.011 0.000 0.297 124 F C 2.549 178.249 175.800 -0.167 0.000 1.089 124 F CA 0.687 58.483 58.000 -0.340 0.000 1.377 124 F CB -0.422 38.497 39.000 -0.136 0.000 1.051 124 F HN -0.018 nan 8.300 nan 0.000 0.511 125 E N 0.692 120.906 120.200 0.024 0.000 2.110 125 E HA -0.165 4.179 4.350 -0.011 0.000 0.193 125 E C 2.417 179.018 176.600 0.002 0.000 0.988 125 E CA 1.107 57.558 56.400 0.086 0.000 0.804 125 E CB -0.571 29.229 29.700 0.166 0.000 0.745 125 E HN 0.439 nan 8.360 nan 0.000 0.458 126 I N 0.507 121.023 120.570 -0.090 0.000 2.226 126 I HA -0.255 3.909 4.170 -0.011 0.000 0.245 126 I C 2.156 178.324 176.117 0.085 0.000 1.100 126 I CA 0.842 62.102 61.300 -0.067 0.000 1.374 126 I CB -0.349 37.605 38.000 -0.077 0.000 1.057 126 I HN -0.038 nan 8.210 nan 0.000 0.413 127 F N 1.667 121.584 119.950 -0.054 0.000 2.120 127 F HA -0.242 4.279 4.527 -0.011 0.000 0.300 127 F C 2.459 178.192 175.800 -0.112 0.000 1.095 127 F CA 1.313 59.294 58.000 -0.032 0.000 1.249 127 F CB -1.191 37.757 39.000 -0.088 0.000 0.995 127 F HN 0.030 nan 8.300 nan 0.000 0.480 128 K N -0.143 120.213 120.400 -0.072 0.000 2.097 128 K HA -0.194 4.120 4.320 -0.011 0.000 0.206 128 K C 2.037 178.295 176.600 -0.570 0.000 1.049 128 K CA 1.252 57.230 56.287 -0.515 0.000 0.933 128 K CB -0.399 31.447 32.500 -1.091 0.000 0.717 128 K HN 0.228 nan 8.250 nan 0.000 0.442 129 N N 0.595 119.100 118.700 -0.325 0.000 2.084 129 N HA -0.178 4.556 4.740 -0.011 0.000 0.190 129 N C 1.749 177.181 175.510 -0.130 0.000 1.030 129 N CA 1.496 54.472 53.050 -0.124 0.000 0.849 129 N CB -0.120 38.351 38.487 -0.026 0.000 1.012 129 N HN 0.275 nan 8.380 nan 0.000 0.423 130 Y N 0.615 120.870 120.300 -0.074 0.000 2.145 130 Y HA -0.188 4.357 4.550 -0.009 0.000 0.286 130 Y C 2.435 178.260 175.900 -0.124 0.000 1.145 130 Y CA 0.702 58.761 58.100 -0.069 0.000 1.148 130 Y CB -0.254 38.202 38.460 -0.006 0.000 0.981 130 Y HN 0.095 nan 8.280 nan 0.000 0.507 131 L N -0.233 121.003 121.223 0.022 0.000 2.046 131 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 131 L C 2.163 178.959 176.870 -0.123 0.000 1.077 131 L CA 2.132 56.929 54.840 -0.071 0.000 0.747 131 L CB -1.111 40.883 42.059 -0.108 0.000 0.896 131 L HN 0.123 nan 8.230 nan 0.000 0.432 132 T N -0.351 114.096 114.554 -0.178 0.000 2.720 132 T HA -0.206 4.137 4.350 -0.011 0.000 0.268 132 T C 1.861 176.366 174.700 -0.325 0.000 1.037 132 T CA 1.851 63.831 62.100 -0.200 0.000 1.144 132 T CB -0.163 68.639 68.868 -0.111 0.000 0.864 132 T HN 0.376 nan 8.240 nan 0.000 0.444 133 K N 0.548 120.684 120.400 -0.440 0.000 2.002 133 K HA -0.043 4.270 4.320 -0.011 0.000 0.209 133 K C 2.380 178.965 176.600 -0.025 0.000 1.048 133 K CA 1.024 57.029 56.287 -0.471 0.000 0.930 133 K CB -0.586 31.739 32.500 -0.291 0.000 0.714 133 K HN 0.120 nan 8.250 nan 0.000 0.438 134 V N 1.656 121.581 119.914 0.020 0.000 2.252 134 V HA -0.317 3.796 4.120 -0.011 0.000 0.249 134 V C 2.412 178.527 176.094 0.034 0.000 1.056 134 V CA 2.212 64.549 62.300 0.061 0.000 1.022 134 V CB -0.842 30.986 31.823 0.009 0.000 0.641 134 V HN 0.416 nan 8.190 nan 0.000 0.445 135 A N -1.202 121.603 122.820 -0.024 0.000 1.902 135 A HA -0.267 4.047 4.320 -0.011 0.000 0.217 135 A C 2.149 179.714 177.584 -0.033 0.000 1.181 135 A CA 2.170 54.186 52.037 -0.035 0.000 0.623 135 A CB -0.755 18.206 19.000 -0.065 0.000 0.818 135 A HN 0.660 nan 8.150 nan 0.000 0.443 136 Y N -0.812 119.401 120.300 -0.145 0.000 2.070 136 Y HA -0.274 4.271 4.550 -0.008 0.000 0.279 136 Y C 2.232 178.040 175.900 -0.152 0.000 1.134 136 Y CA 2.123 60.114 58.100 -0.181 0.000 1.113 136 Y CB -0.666 37.631 38.460 -0.272 0.000 0.981 136 Y HN 0.378 nan 8.280 nan 0.000 0.487 137 Y N -0.403 119.912 120.300 0.026 0.000 2.293 137 Y HA -0.107 4.436 4.550 -0.011 0.000 0.291 137 Y C 2.616 178.476 175.900 -0.068 0.000 1.137 137 Y CA 0.747 58.839 58.100 -0.014 0.000 1.202 137 Y CB -0.690 37.853 38.460 0.137 0.000 0.990 137 Y HN 0.259 nan 8.280 nan 0.000 0.537 138 A N 0.610 123.480 122.820 0.084 0.000 1.877 138 A HA -0.228 4.086 4.320 -0.011 0.000 0.216 138 A C 2.259 179.829 177.584 -0.023 0.000 1.186 138 A CA 1.788 53.843 52.037 0.030 0.000 0.620 138 A CB -0.710 18.302 19.000 0.019 0.000 0.822 138 A HN 0.427 nan 8.150 nan 0.000 0.443 139 R N -0.447 120.008 120.500 -0.075 0.000 2.096 139 R HA -0.207 4.126 4.340 -0.011 0.000 0.235 139 R C 2.365 178.600 176.300 -0.109 0.000 1.127 139 R CA 1.898 57.947 56.100 -0.086 0.000 0.968 139 R CB -0.315 29.928 30.300 -0.095 0.000 0.861 139 R HN 0.728 nan 8.270 nan 0.000 0.440 140 Q N 0.116 119.793 119.800 -0.207 0.000 2.079 140 Q HA -0.116 4.217 4.340 -0.011 0.000 0.200 140 Q C 2.029 178.008 176.000 -0.035 0.000 0.974 140 Q CA 1.829 57.533 55.803 -0.166 0.000 0.840 140 Q CB 0.088 28.660 28.738 -0.276 0.000 0.898 140 Q HN 0.249 nan 8.270 nan 0.000 0.430 141 V N 1.192 121.107 119.914 0.001 0.000 2.252 141 V HA -0.355 3.759 4.120 -0.011 0.000 0.249 141 V C 2.390 178.486 176.094 0.002 0.000 1.056 141 V CA 2.092 64.404 62.300 0.020 0.000 1.022 141 V CB -1.236 30.607 31.823 0.033 0.000 0.641 141 V HN 0.571 nan 8.190 nan 0.000 0.445 142 A N -0.903 121.913 122.820 -0.006 0.000 1.902 142 A HA -0.261 4.053 4.320 -0.011 0.000 0.217 142 A C 2.320 179.898 177.584 -0.010 0.000 1.181 142 A CA 1.925 53.955 52.037 -0.013 0.000 0.623 142 A CB -0.519 18.476 19.000 -0.008 0.000 0.818 142 A HN 0.630 nan 8.150 nan 0.000 0.443 143 E N -0.498 119.718 120.200 0.027 0.000 2.072 143 E HA -0.183 4.161 4.350 -0.011 0.000 0.191 143 E C 2.006 178.647 176.600 0.069 0.000 0.985 143 E CA 1.305 57.770 56.400 0.109 0.000 0.801 143 E CB -0.202 29.580 29.700 0.135 0.000 0.750 143 E HN 0.668 nan 8.360 nan 0.000 0.452 144 M N 0.618 120.238 119.600 0.032 0.000 2.267 144 M HA -0.147 4.327 4.480 -0.011 0.000 0.263 144 M C 1.312 177.605 176.300 -0.011 0.000 1.063 144 M CA 0.962 56.274 55.300 0.020 0.000 1.090 144 M CB -0.053 32.560 32.600 0.020 0.000 1.392 144 M HN -0.015 nan 8.290 nan 0.000 0.422 145 N N -0.795 117.885 118.700 -0.033 0.000 2.336 145 N HA 0.058 4.791 4.740 -0.011 0.000 0.189 145 N C 0.897 176.336 175.510 -0.119 0.000 1.113 145 N CA 0.716 53.730 53.050 -0.059 0.000 0.858 145 N CB 0.369 38.828 38.487 -0.047 0.000 0.970 145 N HN 0.298 nan 8.380 nan 0.000 0.471 146 T N -1.414 113.026 114.554 -0.190 0.000 3.125 146 T HA 0.193 4.537 4.350 -0.011 0.000 0.252 146 T C -0.336 174.036 174.700 -0.547 0.000 0.981 146 T CA 0.320 62.154 62.100 -0.442 0.000 1.069 146 T CB 0.458 68.905 68.868 -0.700 0.000 1.091 146 T HN -0.059 nan 8.240 nan 0.000 0.460 147 Y N 3.243 123.533 120.300 -0.018 0.000 2.393 147 Y HA 0.509 5.053 4.550 -0.010 0.000 0.341 147 Y C 0.263 176.149 175.900 -0.024 0.000 0.988 147 Y CA -2.532 55.556 58.100 -0.020 0.000 1.078 147 Y CB 0.721 39.170 38.460 -0.020 0.000 1.203 147 Y HN 0.192 nan 8.280 nan 0.000 0.453 148 N N 2.842 121.616 118.700 0.123 0.000 2.399 148 N HA 0.176 4.909 4.740 -0.011 0.000 0.250 148 N C -2.329 173.207 175.510 0.043 0.000 1.272 148 N CA -1.479 51.603 53.050 0.054 0.000 0.928 148 N CB 0.278 38.785 38.487 0.034 0.000 1.158 148 N HN 0.198 nan 8.380 nan 0.000 0.463 149 P HA -0.274 nan 4.420 nan 0.000 0.217 149 P C 1.199 178.493 177.300 -0.010 0.000 1.162 149 P CA 2.772 65.862 63.100 -0.017 0.000 0.901 149 P CB -0.287 31.386 31.700 -0.045 0.000 0.793 150 T N -3.040 111.514 114.554 -0.000 0.000 2.788 150 T HA -0.123 4.221 4.350 -0.011 0.000 0.268 150 T C 1.788 176.485 174.700 -0.005 0.000 1.044 150 T CA 1.095 63.197 62.100 0.003 0.000 1.139 150 T CB -1.085 67.790 68.868 0.011 0.000 0.867 150 T HN -0.102 nan 8.240 nan 0.000 0.454 151 I N 1.825 122.397 120.570 0.004 0.000 2.315 151 I HA -0.021 4.143 4.170 -0.011 0.000 0.248 151 I C 2.790 178.868 176.117 -0.066 0.000 1.117 151 I CA 1.004 62.289 61.300 -0.024 0.000 1.404 151 I CB -0.984 37.023 38.000 0.012 0.000 1.071 151 I HN 0.318 nan 8.210 nan 0.000 0.419 152 R N 0.601 121.087 120.500 -0.024 0.000 2.091 152 R HA -0.158 4.176 4.340 -0.011 0.000 0.238 152 R C 2.309 178.542 176.300 -0.111 0.000 1.136 152 R CA 1.346 57.416 56.100 -0.049 0.000 0.959 152 R CB -0.383 29.916 30.300 -0.003 0.000 0.856 152 R HN 0.324 nan 8.270 nan 0.000 0.437 153 I N 0.966 121.462 120.570 -0.124 0.000 2.179 153 I HA -0.307 3.857 4.170 -0.011 0.000 0.242 153 I C 2.333 178.272 176.117 -0.296 0.000 1.088 153 I CA 1.376 62.519 61.300 -0.261 0.000 1.357 153 I CB -0.348 37.550 38.000 -0.171 0.000 1.051 153 I HN 0.108 nan 8.210 nan 0.000 0.409 154 L N 0.114 121.295 121.223 -0.070 0.000 2.012 154 L HA -0.236 4.098 4.340 -0.011 0.000 0.210 154 L C 2.791 179.689 176.870 0.048 0.000 1.073 154 L CA 1.553 56.428 54.840 0.059 0.000 0.748 154 L CB -0.680 41.404 42.059 0.042 0.000 0.891 154 L HN 0.155 nan 8.230 nan 0.000 0.431 155 R N -0.385 120.089 120.500 -0.042 0.000 2.091 155 R HA -0.217 4.117 4.340 -0.011 0.000 0.238 155 R C 2.218 178.523 176.300 0.008 0.000 1.136 155 R CA 1.479 57.563 56.100 -0.026 0.000 0.959 155 R CB -0.576 29.637 30.300 -0.146 0.000 0.856 155 R HN 0.184 nan 8.270 nan 0.000 0.437 156 L N 0.199 121.363 121.223 -0.098 0.000 1.989 156 L HA -0.164 4.170 4.340 -0.011 0.000 0.211 156 L C 1.822 178.673 176.870 -0.032 0.000 1.071 156 L CA 1.821 56.584 54.840 -0.128 0.000 0.749 156 L CB -0.623 41.263 42.059 -0.287 0.000 0.890 156 L HN -0.004 nan 8.230 nan 0.000 0.431 157 F N -1.223 118.751 119.950 0.039 0.000 2.134 157 F HA -0.208 4.312 4.527 -0.013 0.000 0.299 157 F C 2.543 178.356 175.800 0.022 0.000 1.097 157 F CA 1.535 59.553 58.000 0.029 0.000 1.264 157 F CB -1.494 37.531 39.000 0.042 0.000 1.001 157 F HN 0.219 nan 8.300 nan 0.000 0.479 158 Y N 1.111 121.500 120.300 0.148 0.000 2.200 158 Y HA -0.177 4.367 4.550 -0.010 0.000 0.290 158 Y C 2.174 178.086 175.900 0.019 0.000 1.137 158 Y CA 1.834 59.964 58.100 0.050 0.000 1.163 158 Y CB -0.544 37.924 38.460 0.014 0.000 0.988 158 Y HN 0.177 nan 8.280 nan 0.000 0.518 159 E N 0.123 120.265 120.200 -0.096 0.000 2.072 159 E HA -0.178 4.166 4.350 -0.011 0.000 0.191 159 E C 2.241 178.760 176.600 -0.135 0.000 0.985 159 E CA 1.379 57.687 56.400 -0.154 0.000 0.801 159 E CB -0.290 29.413 29.700 0.004 0.000 0.750 159 E HN 0.466 nan 8.360 nan 0.000 0.452 160 L N 0.571 121.768 121.223 -0.043 0.000 2.042 160 L HA -0.243 4.090 4.340 -0.011 0.000 0.210 160 L C 2.743 179.571 176.870 -0.069 0.000 1.076 160 L CA 0.807 55.637 54.840 -0.017 0.000 0.749 160 L CB -0.479 41.620 42.059 0.067 0.000 0.893 160 L HN 0.373 nan 8.230 nan 0.000 0.432 161 C N -0.430 118.802 119.300 -0.112 0.000 2.413 161 C HA -0.207 4.247 4.460 -0.011 0.000 0.277 161 C C 3.210 178.042 174.990 -0.264 0.000 1.228 161 C CA 1.659 60.572 59.018 -0.176 0.000 1.731 161 C CB -0.605 27.007 27.740 -0.212 0.000 2.042 161 C HN 0.549 nan 8.230 nan 0.000 0.468 162 S N 0.855 116.301 115.700 -0.423 0.000 2.383 162 S HA -0.179 4.285 4.470 -0.011 0.000 0.229 162 S C 2.029 176.510 174.600 -0.199 0.000 1.030 162 S CA 1.899 59.870 58.200 -0.382 0.000 1.002 162 S CB -0.433 62.447 63.200 -0.533 0.000 0.829 162 S HN 0.930 nan 8.310 nan 0.000 0.467 163 S N 1.499 117.109 115.700 -0.149 0.000 2.406 163 S HA -0.042 4.422 4.470 -0.011 0.000 0.224 163 S C 1.361 175.929 174.600 -0.054 0.000 1.030 163 S CA 0.642 58.794 58.200 -0.080 0.000 0.958 163 S CB -0.220 62.960 63.200 -0.033 0.000 0.811 163 S HN 0.744 nan 8.310 nan 0.000 0.489 164 Q N -0.036 119.735 119.800 -0.047 0.000 1.989 164 Q HA 0.381 4.715 4.340 -0.011 0.000 0.215 164 Q C 0.318 176.313 176.000 -0.008 0.000 0.809 164 Q CA -0.355 55.435 55.803 -0.022 0.000 1.024 164 Q CB -0.122 28.607 28.738 -0.015 0.000 1.236 164 Q HN 0.347 nan 8.270 nan 0.000 0.429 165 G N 1.545 110.341 108.800 -0.007 0.000 2.378 165 G HA2 0.249 4.203 3.960 -0.011 0.000 0.255 165 G HA3 0.249 4.203 3.960 -0.011 0.000 0.255 165 G C -0.540 174.431 174.900 0.118 0.000 1.270 165 G CA -0.223 44.910 45.100 0.057 0.000 0.876 165 G HN 0.014 nan 8.290 nan 0.000 0.521 166 K N 2.085 122.536 120.400 0.085 0.000 2.206 166 K HA 0.226 4.540 4.320 -0.011 0.000 0.264 166 K C 0.152 176.744 176.600 -0.014 0.000 0.967 166 K CA -0.714 55.599 56.287 0.044 0.000 0.844 166 K CB 2.258 34.758 32.500 -0.001 0.000 1.099 166 K HN 0.520 nan 8.250 nan 0.000 0.441 167 R N 2.004 122.453 120.500 -0.085 0.000 2.401 167 R HA 0.176 4.509 4.340 -0.011 0.000 0.299 167 R C -0.793 175.378 176.300 -0.215 0.000 1.064 167 R CA -0.026 55.878 56.100 -0.326 0.000 1.000 167 R CB 0.445 30.557 30.300 -0.312 0.000 0.973 167 R HN 0.219 nan 8.270 nan 0.000 0.438 168 V N 5.204 124.973 119.914 -0.241 0.000 2.462 168 V HA 0.306 4.419 4.120 -0.011 0.000 0.288 168 V C 0.873 176.884 176.094 -0.138 0.000 1.020 168 V CA 0.039 62.253 62.300 -0.144 0.000 0.857 168 V CB 1.049 32.812 31.823 -0.101 0.000 1.013 168 V HN 1.180 nan 8.190 nan 0.000 0.431 169 G N 4.649 113.383 108.800 -0.109 0.000 2.651 169 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.315 169 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.315 169 G C 0.486 175.312 174.900 -0.125 0.000 1.258 169 G CA 0.833 45.881 45.100 -0.087 0.000 1.002 169 G HN 0.630 nan 8.290 nan 0.000 0.551 170 D N 1.649 122.004 120.400 -0.075 0.000 2.349 170 D HA 0.167 4.801 4.640 -0.011 0.000 0.224 170 D C 1.582 177.834 176.300 -0.080 0.000 1.029 170 D CA 1.398 55.364 54.000 -0.057 0.000 0.879 170 D CB -0.018 40.790 40.800 0.014 0.000 0.906 170 D HN 0.736 nan 8.370 nan 0.000 0.528 171 T N -2.073 112.389 114.554 -0.154 0.000 2.952 171 T HA 0.475 4.819 4.350 -0.011 0.000 0.286 171 T C -0.600 173.856 174.700 -0.406 0.000 1.024 171 T CA -0.739 61.259 62.100 -0.170 0.000 1.029 171 T CB 1.549 70.335 68.868 -0.138 0.000 1.094 171 T HN -0.169 nan 8.240 nan 0.000 0.515 172 Y N 0.320 120.560 120.300 -0.101 0.000 2.335 172 Y HA 0.473 5.016 4.550 -0.012 0.000 0.338 172 Y C 0.565 176.388 175.900 -0.128 0.000 0.977 172 Y CA -0.913 57.132 58.100 -0.092 0.000 1.114 172 Y CB 1.526 39.942 38.460 -0.073 0.000 1.182 172 Y HN 0.655 nan 8.280 nan 0.000 0.463 173 E N 4.348 124.547 120.200 -0.003 0.000 2.151 173 E HA 0.453 4.797 4.350 -0.011 0.000 0.275 173 E C -1.004 175.587 176.600 -0.016 0.000 0.936 173 E CA -0.560 55.816 56.400 -0.040 0.000 0.777 173 E CB 1.814 31.480 29.700 -0.056 0.000 1.108 173 E HN 0.540 nan 8.360 nan 0.000 0.401 174 I N 2.715 123.268 120.570 -0.029 0.000 2.306 174 I HA 0.122 4.285 4.170 -0.011 0.000 0.288 174 I C -0.046 176.058 176.117 -0.023 0.000 1.036 174 I CA -0.304 60.986 61.300 -0.017 0.000 1.221 174 I CB 1.235 39.230 38.000 -0.008 0.000 1.385 174 I HN 0.308 nan 8.210 nan 0.000 0.472 175 T N 8.934 123.475 114.554 -0.021 0.000 2.782 175 T HA 0.589 4.933 4.350 -0.011 0.000 0.298 175 T C -0.189 174.497 174.700 -0.024 0.000 0.944 175 T CA -0.260 61.826 62.100 -0.024 0.000 1.001 175 T CB -0.156 68.697 68.868 -0.025 0.000 0.932 175 T HN 0.617 nan 8.240 nan 0.000 0.524 176 M N 2.258 121.845 119.600 -0.022 0.000 2.523 176 M HA 0.507 4.981 4.480 -0.011 0.000 0.287 176 M C -3.228 173.058 176.300 -0.024 0.000 1.160 176 M CA -2.123 53.161 55.300 -0.027 0.000 0.902 176 M CB 2.399 34.984 32.600 -0.025 0.000 1.752 176 M HN -0.036 nan 8.290 nan 0.000 0.504 177 P HA 0.301 nan 4.420 nan 0.000 0.280 177 P C -1.500 175.778 177.300 -0.036 0.000 1.386 177 P CA -0.087 62.993 63.100 -0.034 0.000 0.899 177 P CB 0.734 32.404 31.700 -0.050 0.000 1.098 178 L N 4.379 125.603 121.223 0.001 0.000 2.324 178 L HA 0.314 4.648 4.340 -0.011 0.000 0.274 178 L C 0.325 177.224 176.870 0.048 0.000 1.012 178 L CA -0.460 54.393 54.840 0.021 0.000 0.859 178 L CB 0.909 43.009 42.059 0.069 0.000 1.224 178 L HN 0.292 nan 8.230 nan 0.000 0.429 179 S N 2.687 118.403 115.700 0.027 0.000 2.579 179 S HA 0.144 4.607 4.470 -0.011 0.000 0.275 179 S C 0.901 175.550 174.600 0.082 0.000 1.345 179 S CA -0.301 57.926 58.200 0.045 0.000 1.031 179 S CB 0.770 63.982 63.200 0.021 0.000 0.892 179 S HN 0.739 nan 8.310 nan 0.000 0.529 180 Q N 1.007 120.869 119.800 0.103 0.000 2.152 180 Q HA -0.221 4.112 4.340 -0.011 0.000 0.206 180 Q C 2.096 178.171 176.000 0.125 0.000 0.985 180 Q CA 1.820 57.711 55.803 0.145 0.000 0.863 180 Q CB -0.288 28.571 28.738 0.201 0.000 0.904 180 Q HN 0.851 nan 8.270 nan 0.000 0.422 181 K N 0.418 120.859 120.400 0.068 0.000 2.009 181 K HA -0.154 4.160 4.320 -0.011 0.000 0.210 181 K C 2.233 178.882 176.600 0.081 0.000 1.049 181 K CA 1.738 58.054 56.287 0.048 0.000 0.929 181 K CB 0.011 32.520 32.500 0.014 0.000 0.714 181 K HN 0.011 nan 8.250 nan 0.000 0.440 182 S N 0.914 116.662 115.700 0.080 0.000 2.382 182 S HA -0.116 4.347 4.470 -0.011 0.000 0.228 182 S C 1.915 176.570 174.600 0.091 0.000 1.027 182 S CA 1.356 59.616 58.200 0.100 0.000 0.991 182 S CB -0.290 62.952 63.200 0.070 0.000 0.823 182 S HN 0.263 nan 8.310 nan 0.000 0.469 183 I N 1.655 122.273 120.570 0.079 0.000 2.163 183 I HA -0.201 3.963 4.170 -0.011 0.000 0.243 183 I C 2.691 178.840 176.117 0.054 0.000 1.085 183 I CA 1.357 62.687 61.300 0.050 0.000 1.347 183 I CB -0.808 37.224 38.000 0.052 0.000 1.044 183 I HN 0.382 nan 8.210 nan 0.000 0.408 184 G N -0.051 108.803 108.800 0.089 0.000 2.418 184 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.217 184 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.217 184 G C 1.518 176.480 174.900 0.104 0.000 1.158 184 G CA 0.600 45.760 45.100 0.101 0.000 0.771 184 G HN 0.412 nan 8.290 nan 0.000 0.545 185 E N -0.019 120.247 120.200 0.111 0.000 2.051 185 E HA -0.079 4.265 4.350 -0.011 0.000 0.192 185 E C 2.480 179.159 176.600 0.131 0.000 0.991 185 E CA 0.745 57.217 56.400 0.120 0.000 0.799 185 E CB -0.139 29.635 29.700 0.124 0.000 0.748 185 E HN 0.483 nan 8.360 nan 0.000 0.449 186 I N 0.880 121.526 120.570 0.126 0.000 2.202 186 I HA -0.222 3.942 4.170 -0.011 0.000 0.242 186 I C 2.658 178.850 176.117 0.124 0.000 1.091 186 I CA 1.581 62.968 61.300 0.147 0.000 1.368 186 I CB -0.334 37.736 38.000 0.118 0.000 1.058 186 I HN 0.224 nan 8.210 nan 0.000 0.410 187 T N -1.849 112.746 114.554 0.069 0.000 3.088 187 T HA 0.175 4.518 4.350 -0.011 0.000 0.259 187 T C 1.501 176.221 174.700 0.034 0.000 1.122 187 T CA 0.411 62.530 62.100 0.032 0.000 1.095 187 T CB 0.009 68.866 68.868 -0.019 0.000 0.930 187 T HN 0.527 nan 8.240 nan 0.000 0.508 188 G N 1.229 110.062 108.800 0.055 0.000 2.295 188 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.287 188 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.287 188 G C 0.042 174.920 174.900 -0.037 0.000 1.055 188 G CA 0.311 45.436 45.100 0.042 0.000 0.922 188 G HN 1.594 nan 8.290 nan 0.000 0.503 189 V N -1.670 118.229 119.914 -0.026 0.000 2.680 189 V HA 0.828 4.942 4.120 -0.011 0.000 0.309 189 V C 0.429 176.528 176.094 0.009 0.000 1.052 189 V CA -1.605 60.633 62.300 -0.105 0.000 0.908 189 V CB 1.522 33.308 31.823 -0.062 0.000 1.001 189 V HN 0.347 nan 8.190 nan 0.000 0.431 190 H N 3.270 122.380 119.070 0.067 0.000 2.679 190 H HA 0.240 4.789 4.556 -0.011 0.000 0.369 190 H C 1.223 176.618 175.328 0.112 0.000 1.178 190 H CA 0.784 56.884 56.048 0.087 0.000 1.419 190 H CB 0.544 30.347 29.762 0.067 0.000 1.458 190 H HN 0.990 nan 8.280 nan 0.000 0.605 191 H N 1.385 120.559 119.070 0.173 0.000 2.352 191 H HA -0.134 4.416 4.556 -0.010 0.000 0.299 191 H C 1.882 177.265 175.328 0.092 0.000 1.097 191 H CA 1.870 57.983 56.048 0.107 0.000 1.311 191 H CB 0.252 30.062 29.762 0.081 0.000 1.377 191 H HN 0.321 nan 8.280 nan 0.000 0.504 192 V N 0.785 120.662 119.914 -0.062 0.000 2.490 192 V HA -0.202 3.911 4.120 -0.011 0.000 0.250 192 V C 2.094 178.143 176.094 -0.075 0.000 1.061 192 V CA 2.393 64.611 62.300 -0.137 0.000 1.064 192 V CB -0.564 31.241 31.823 -0.031 0.000 0.670 192 V HN 0.546 nan 8.190 nan 0.000 0.461 193 T N -0.370 114.184 114.554 -0.001 0.000 2.812 193 T HA -0.114 4.230 4.350 -0.011 0.000 0.264 193 T C 1.869 176.574 174.700 0.007 0.000 1.042 193 T CA 1.614 63.718 62.100 0.007 0.000 1.140 193 T CB -0.155 68.722 68.868 0.015 0.000 0.870 193 T HN 0.374 nan 8.240 nan 0.000 0.445 194 V N 1.688 121.615 119.914 0.021 0.000 2.295 194 V HA -0.175 3.938 4.120 -0.011 0.000 0.246 194 V C 2.725 178.847 176.094 0.047 0.000 1.049 194 V CA 1.863 64.199 62.300 0.060 0.000 1.024 194 V CB -0.823 31.074 31.823 0.124 0.000 0.648 194 V HN 0.434 nan 8.190 nan 0.000 0.447 195 S N -0.754 114.914 115.700 -0.052 0.000 2.368 195 S HA -0.213 4.251 4.470 -0.011 0.000 0.225 195 S C 2.112 176.702 174.600 -0.016 0.000 1.030 195 S CA 1.616 59.780 58.200 -0.059 0.000 0.999 195 S CB -0.359 62.713 63.200 -0.214 0.000 0.844 195 S HN 0.495 nan 8.310 nan 0.000 0.459 196 R N 0.781 121.266 120.500 -0.026 0.000 2.066 196 R HA -0.068 4.266 4.340 -0.011 0.000 0.232 196 R C 2.144 178.461 176.300 0.028 0.000 1.131 196 R CA 1.318 57.417 56.100 -0.001 0.000 0.955 196 R CB -0.436 29.861 30.300 -0.005 0.000 0.851 196 R HN 0.263 nan 8.270 nan 0.000 0.432 197 V N 1.462 121.403 119.914 0.045 0.000 2.261 197 V HA -0.274 3.840 4.120 -0.011 0.000 0.246 197 V C 2.419 178.578 176.094 0.109 0.000 1.047 197 V CA 1.758 64.105 62.300 0.078 0.000 1.015 197 V CB -0.444 31.434 31.823 0.091 0.000 0.642 197 V HN 0.347 nan 8.190 nan 0.000 0.446 198 L N -0.070 121.231 121.223 0.129 0.000 2.046 198 L HA -0.187 4.147 4.340 -0.011 0.000 0.208 198 L C 2.706 179.615 176.870 0.066 0.000 1.077 198 L CA 1.621 56.535 54.840 0.124 0.000 0.747 198 L CB -0.733 41.412 42.059 0.143 0.000 0.896 198 L HN 0.385 nan 8.230 nan 0.000 0.432 199 A N -0.766 122.085 122.820 0.051 0.000 1.902 199 A HA -0.178 4.135 4.320 -0.011 0.000 0.217 199 A C 2.475 180.077 177.584 0.031 0.000 1.181 199 A CA 2.023 54.081 52.037 0.034 0.000 0.623 199 A CB -0.518 18.496 19.000 0.023 0.000 0.818 199 A HN 0.406 nan 8.150 nan 0.000 0.443 200 S N 0.074 115.796 115.700 0.035 0.000 2.368 200 S HA -0.069 4.394 4.470 -0.011 0.000 0.224 200 S C 1.787 176.409 174.600 0.037 0.000 1.029 200 S CA 1.387 59.606 58.200 0.032 0.000 0.988 200 S CB -0.475 62.743 63.200 0.031 0.000 0.838 200 S HN 0.497 nan 8.310 nan 0.000 0.462 201 L N 1.378 122.630 121.223 0.049 0.000 2.083 201 L HA -0.121 4.212 4.340 -0.011 0.000 0.209 201 L C 2.551 179.450 176.870 0.048 0.000 1.083 201 L CA 1.268 56.137 54.840 0.048 0.000 0.752 201 L CB -0.398 41.683 42.059 0.038 0.000 0.899 201 L HN 0.267 nan 8.230 nan 0.000 0.433 202 K N 0.427 120.851 120.400 0.040 0.000 2.031 202 K HA -0.199 4.115 4.320 -0.011 0.000 0.205 202 K C 2.348 178.958 176.600 0.018 0.000 1.049 202 K CA 1.047 57.361 56.287 0.045 0.000 0.939 202 K CB -0.025 32.498 32.500 0.039 0.000 0.717 202 K HN 0.060 nan 8.250 nan 0.000 0.438 203 R N 1.102 121.610 120.500 0.013 0.000 2.113 203 R HA -0.185 4.148 4.340 -0.011 0.000 0.244 203 R C 1.096 177.392 176.300 -0.006 0.000 1.142 203 R CA 2.273 58.374 56.100 0.001 0.000 0.953 203 R CB -0.085 30.219 30.300 0.006 0.000 0.860 203 R HN 0.300 nan 8.270 nan 0.000 0.438 204 E N -0.104 120.101 120.200 0.008 0.000 2.445 204 E HA -0.018 4.326 4.350 -0.011 0.000 0.189 204 E C -0.256 176.349 176.600 0.008 0.000 1.069 204 E CA -0.048 56.358 56.400 0.010 0.000 0.871 204 E CB 0.081 29.795 29.700 0.023 0.000 0.991 204 E HN 0.357 nan 8.360 nan 0.000 0.481 205 N N 0.069 118.760 118.700 -0.014 0.000 2.735 205 N HA -0.221 4.513 4.740 -0.011 0.000 0.248 205 N C 0.054 175.626 175.510 0.103 0.000 1.083 205 N CA 0.486 53.505 53.050 -0.052 0.000 0.703 205 N CB -1.073 37.345 38.487 -0.115 0.000 1.005 205 N HN 0.309 nan 8.380 nan 0.000 0.550 206 I N -1.422 119.242 120.570 0.156 0.000 2.947 206 I HA 0.204 4.367 4.170 -0.011 0.000 0.263 206 I C 0.746 176.983 176.117 0.200 0.000 1.130 206 I CA 0.337 61.738 61.300 0.167 0.000 1.448 206 I CB 0.264 38.321 38.000 0.095 0.000 1.222 206 I HN 0.229 nan 8.210 nan 0.000 0.453 207 L N 0.179 121.500 121.223 0.163 0.000 2.549 207 L HA 0.439 4.773 4.340 -0.011 0.000 0.259 207 L C -2.284 174.591 176.870 0.008 0.000 0.934 207 L CA -0.608 54.224 54.840 -0.015 0.000 0.865 207 L CB 2.359 44.309 42.059 -0.183 0.000 1.352 207 L HN -0.144 nan 8.230 nan 0.000 0.410 208 D N 3.991 124.366 120.400 -0.042 0.000 2.471 208 D HA 0.258 4.892 4.640 -0.011 0.000 0.245 208 D C -1.112 175.125 176.300 -0.106 0.000 1.116 208 D CA -0.329 53.677 54.000 0.011 0.000 0.853 208 D CB 1.538 42.443 40.800 0.176 0.000 1.123 208 D HN 0.247 nan 8.370 nan 0.000 0.540 209 K N 4.086 124.415 120.400 -0.118 0.000 2.231 209 K HA 0.238 4.552 4.320 -0.011 0.000 0.275 209 K C -0.226 176.359 176.600 -0.025 0.000 1.105 209 K CA -0.225 55.992 56.287 -0.116 0.000 0.931 209 K CB 0.221 32.655 32.500 -0.109 0.000 1.296 209 K HN 0.443 nan 8.250 nan 0.000 0.446 210 K N 1.655 122.040 120.400 -0.025 0.000 2.209 210 K HA 0.260 4.573 4.320 -0.011 0.000 0.238 210 K C 1.556 178.159 176.600 0.004 0.000 1.028 210 K CA -0.248 56.038 56.287 -0.001 0.000 0.935 210 K CB 0.372 32.870 32.500 -0.004 0.000 1.162 210 K HN 0.297 nan 8.250 nan 0.000 0.485 211 K N 0.847 121.251 120.400 0.007 0.000 2.002 211 K HA -0.123 4.190 4.320 -0.011 0.000 0.209 211 K C 1.346 177.944 176.600 -0.003 0.000 1.048 211 K CA 2.014 58.304 56.287 0.006 0.000 0.930 211 K CB -0.732 31.771 32.500 0.004 0.000 0.714 211 K HN 0.528 nan 8.250 nan 0.000 0.438 212 N N 0.145 118.839 118.700 -0.010 0.000 2.205 212 N HA 0.078 4.812 4.740 -0.011 0.000 0.201 212 N C -0.264 175.233 175.510 -0.020 0.000 1.128 212 N CA 0.392 53.432 53.050 -0.017 0.000 0.867 212 N CB 0.771 39.248 38.487 -0.018 0.000 0.996 212 N HN 0.760 nan 8.380 nan 0.000 0.503 213 K N -0.401 119.986 120.400 -0.021 0.000 2.579 213 K HA 0.461 4.774 4.320 -0.011 0.000 0.284 213 K C -1.660 174.912 176.600 -0.047 0.000 0.990 213 K CA -0.645 55.622 56.287 -0.032 0.000 0.880 213 K CB 1.253 33.730 32.500 -0.038 0.000 1.488 213 K HN -0.219 nan 8.250 nan 0.000 0.425 214 I N 2.087 122.616 120.570 -0.069 0.000 2.418 214 I HA 0.372 4.536 4.170 -0.011 0.000 0.287 214 I C -0.737 175.282 176.117 -0.163 0.000 1.008 214 I CA -0.814 60.411 61.300 -0.125 0.000 1.104 214 I CB 1.734 39.657 38.000 -0.130 0.000 1.264 214 I HN 0.457 nan 8.210 nan 0.000 0.438 215 I N 6.611 127.040 120.570 -0.235 0.000 2.336 215 I HA 0.344 4.508 4.170 -0.011 0.000 0.292 215 I C -0.429 175.383 176.117 -0.508 0.000 0.991 215 I CA -0.933 60.144 61.300 -0.372 0.000 1.227 215 I CB 1.587 39.292 38.000 -0.491 0.000 1.366 215 I HN 0.157 nan 8.210 nan 0.000 0.466 216 V N 7.047 126.749 119.914 -0.354 0.000 2.348 216 V HA 0.127 4.240 4.120 -0.011 0.000 0.270 216 V C -0.001 175.968 176.094 -0.209 0.000 1.037 216 V CA -0.216 61.954 62.300 -0.216 0.000 0.872 216 V CB 0.388 32.197 31.823 -0.022 0.000 1.002 216 V HN 0.614 nan 8.190 nan 0.000 0.464 217 Y N 1.938 122.273 120.300 0.058 0.000 2.476 217 Y HA 0.229 4.772 4.550 -0.010 0.000 0.283 217 Y C 1.424 177.373 175.900 0.083 0.000 1.109 217 Y CA 0.162 58.296 58.100 0.058 0.000 1.246 217 Y CB 0.390 38.865 38.460 0.024 0.000 1.068 217 Y HN 0.567 nan 8.280 nan 0.000 0.552 218 N N 0.785 119.621 118.700 0.228 0.000 2.690 218 N HA 0.085 4.818 4.740 -0.011 0.000 0.255 218 N C 0.503 176.094 175.510 0.135 0.000 1.195 218 N CA -0.066 53.086 53.050 0.169 0.000 0.790 218 N CB 0.819 39.388 38.487 0.136 0.000 1.216 218 N HN 0.180 nan 8.380 nan 0.000 0.528 219 L N 3.224 124.529 121.223 0.138 0.000 2.013 219 L HA 0.047 4.381 4.340 -0.011 0.000 0.212 219 L C 1.937 178.858 176.870 0.084 0.000 1.073 219 L CA 2.489 57.374 54.840 0.074 0.000 0.753 219 L CB -0.729 41.287 42.059 -0.073 0.000 0.890 219 L HN 0.541 nan 8.230 nan 0.000 0.432 220 G N -1.492 107.353 108.800 0.075 0.000 2.408 220 G HA2 -0.310 3.644 3.960 -0.011 0.000 0.217 220 G HA3 -0.310 3.644 3.960 -0.011 0.000 0.217 220 G C 1.478 176.413 174.900 0.059 0.000 1.150 220 G CA 0.842 45.970 45.100 0.048 0.000 0.776 220 G HN 0.489 nan 8.290 nan 0.000 0.542 221 E N 0.115 120.365 120.200 0.082 0.000 2.072 221 E HA -0.073 4.271 4.350 -0.011 0.000 0.191 221 E C 2.277 178.928 176.600 0.084 0.000 0.985 221 E CA 0.650 57.113 56.400 0.104 0.000 0.801 221 E CB -0.414 29.345 29.700 0.098 0.000 0.750 221 E HN 0.277 nan 8.360 nan 0.000 0.452 222 L N 0.987 122.258 121.223 0.078 0.000 1.994 222 L HA -0.122 4.211 4.340 -0.011 0.000 0.208 222 L C 2.243 179.107 176.870 -0.010 0.000 1.071 222 L CA 2.413 57.300 54.840 0.078 0.000 0.745 222 L CB -0.904 41.239 42.059 0.141 0.000 0.892 222 L HN 0.113 nan 8.230 nan 0.000 0.431 223 K N -0.896 119.447 120.400 -0.095 0.000 2.032 223 K HA -0.339 3.975 4.320 -0.011 0.000 0.218 223 K C 2.361 178.831 176.600 -0.217 0.000 1.054 223 K CA 2.462 58.475 56.287 -0.457 0.000 0.941 223 K CB -0.873 31.409 32.500 -0.364 0.000 0.720 223 K HN 0.683 nan 8.250 nan 0.000 0.449 224 H N -0.202 118.773 119.070 -0.159 0.000 2.319 224 H HA -0.097 4.452 4.556 -0.011 0.000 0.299 224 H C 2.055 177.335 175.328 -0.080 0.000 1.092 224 H CA 1.856 57.842 56.048 -0.103 0.000 1.302 224 H CB -0.010 29.720 29.762 -0.054 0.000 1.373 224 H HN 0.210 nan 8.280 nan 0.000 0.497 225 L N 0.730 121.857 121.223 -0.160 0.000 2.079 225 L HA -0.177 4.157 4.340 -0.011 0.000 0.210 225 L C 2.943 179.731 176.870 -0.137 0.000 1.081 225 L CA 1.384 56.107 54.840 -0.194 0.000 0.752 225 L CB -0.469 41.544 42.059 -0.076 0.000 0.896 225 L HN 0.412 nan 8.230 nan 0.000 0.433 226 S N -1.241 114.388 115.700 -0.118 0.000 2.423 226 S HA -0.078 4.385 4.470 -0.011 0.000 0.231 226 S C 0.830 175.335 174.600 -0.158 0.000 1.014 226 S CA 0.246 58.371 58.200 -0.125 0.000 0.965 226 S CB -0.234 62.889 63.200 -0.128 0.000 0.785 226 S HN 0.462 nan 8.310 nan 0.000 0.495 227 E N 0.000 120.113 120.200 -0.145 0.000 2.725 227 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 227 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 227 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440