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 2gt4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THFVVLGFRF RVSEEELLLP DEQHDDYRWL TSDALLASDN VHANSRAYFL DATA SEQUENCE AEKRTGVPGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 M N 3.067 122.701 119.600 0.058 0.000 2.295 2 M HA 0.391 4.871 4.480 -0.000 0.000 0.219 2 M C -2.159 174.180 176.300 0.066 0.000 0.981 2 M CA -0.316 55.018 55.300 0.057 0.000 1.019 2 M CB 1.201 33.819 32.600 0.029 0.000 2.528 2 M HN 0.662 nan 8.290 nan 0.000 0.445 3 F N 5.407 125.327 119.950 -0.049 0.000 2.444 3 F HA 0.502 5.029 4.527 -0.000 0.000 0.360 3 F C -0.981 174.773 175.800 -0.078 0.000 1.106 3 F CA -0.182 57.763 58.000 -0.092 0.000 1.170 3 F CB 0.540 39.482 39.000 -0.096 0.000 1.113 3 F HN 0.439 nan 8.300 nan 0.000 0.521 4 L N 6.559 127.452 121.223 -0.550 0.000 2.395 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.269 4 L C 0.680 177.358 176.870 -0.319 0.000 1.133 4 L CA -0.778 53.877 54.840 -0.307 0.000 0.812 4 L CB 0.638 42.595 42.059 -0.171 0.000 1.125 4 L HN 0.558 nan 8.230 nan 0.000 0.452 5 R N 0.990 121.443 120.500 -0.079 0.000 2.698 5 R HA -0.089 4.251 4.340 -0.000 0.000 0.266 5 R C 1.045 177.357 176.300 0.019 0.000 1.026 5 R CA -0.044 56.054 56.100 -0.003 0.000 1.102 5 R CB 0.362 30.686 30.300 0.040 0.000 0.978 5 R HN 0.567 nan 8.270 nan 0.000 0.436 6 Q N 2.405 122.251 119.800 0.076 0.000 2.082 6 Q HA -0.348 3.992 4.340 -0.000 0.000 0.211 6 Q C 1.717 177.870 176.000 0.255 0.000 1.002 6 Q CA 2.582 58.505 55.803 0.199 0.000 0.868 6 Q CB -0.143 28.728 28.738 0.222 0.000 0.931 6 Q HN 0.743 nan 8.270 nan 0.000 0.414 7 E N -0.454 119.843 120.200 0.161 0.000 2.077 7 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 7 E C 1.243 177.904 176.600 0.103 0.000 0.989 7 E CA 1.680 58.156 56.400 0.126 0.000 0.800 7 E CB -0.228 29.520 29.700 0.079 0.000 0.746 7 E HN 0.615 nan 8.360 nan 0.000 0.452 8 D N -0.338 120.113 120.400 0.085 0.000 2.117 8 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 8 D C 1.523 177.878 176.300 0.092 0.000 0.982 8 D CA 1.034 55.069 54.000 0.059 0.000 0.828 8 D CB -0.236 40.584 40.800 0.035 0.000 0.967 8 D HN 0.191 nan 8.370 nan 0.000 0.464 9 F N 1.374 121.293 119.950 -0.053 0.000 2.171 9 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 9 F C 2.131 177.999 175.800 0.113 0.000 1.090 9 F CA 1.046 58.992 58.000 -0.089 0.000 1.293 9 F CB -0.464 38.353 39.000 -0.305 0.000 1.013 9 F HN -0.061 nan 8.300 nan 0.000 0.486 10 A N -0.729 122.234 122.820 0.239 0.000 1.902 10 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 10 A C 2.232 179.732 177.584 -0.140 0.000 1.181 10 A CA 2.234 54.422 52.037 0.252 0.000 0.623 10 A CB -1.391 17.795 19.000 0.311 0.000 0.818 10 A HN 0.396 nan 8.150 nan 0.000 0.443 11 T N -0.371 114.112 114.554 -0.119 0.000 2.746 11 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 11 T C 1.890 176.464 174.700 -0.211 0.000 1.039 11 T CA 1.558 63.544 62.100 -0.190 0.000 1.142 11 T CB -0.423 68.387 68.868 -0.097 0.000 0.866 11 T HN 0.146 nan 8.240 nan 0.000 0.444 12 V N 1.235 121.050 119.914 -0.165 0.000 2.261 12 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 12 V C 2.676 178.626 176.094 -0.240 0.000 1.047 12 V CA 1.475 63.674 62.300 -0.169 0.000 1.015 12 V CB -0.677 31.086 31.823 -0.099 0.000 0.642 12 V HN 0.315 nan 8.190 nan 0.000 0.446 13 V N -0.025 119.687 119.914 -0.337 0.000 2.343 13 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 13 V C 2.531 178.535 176.094 -0.151 0.000 1.051 13 V CA 2.421 64.576 62.300 -0.242 0.000 1.036 13 V CB -0.866 30.875 31.823 -0.137 0.000 0.654 13 V HN 0.507 nan 8.190 nan 0.000 0.451 14 R N 0.039 120.267 120.500 -0.453 0.000 2.105 14 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 14 R C 2.135 178.274 176.300 -0.268 0.000 1.135 14 R CA 2.008 57.720 56.100 -0.647 0.000 0.967 14 R CB -0.117 29.507 30.300 -1.126 0.000 0.861 14 R HN 0.527 nan 8.270 nan 0.000 0.442 15 S N -1.634 113.938 115.700 -0.213 0.000 2.502 15 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 15 S C 0.269 174.825 174.600 -0.074 0.000 1.009 15 S CA 0.115 58.237 58.200 -0.129 0.000 0.908 15 S CB 1.141 64.265 63.200 -0.128 0.000 0.801 15 S HN 0.313 nan 8.310 nan 0.000 0.505 16 T N 2.314 116.819 114.554 -0.081 0.000 2.885 16 T HA 0.388 4.738 4.350 -0.000 0.000 0.322 16 T C -3.159 171.464 174.700 -0.128 0.000 1.387 16 T CA -1.605 60.451 62.100 -0.073 0.000 1.041 16 T CB 1.548 70.369 68.868 -0.079 0.000 1.287 16 T HN -0.219 nan 8.240 nan 0.000 0.491 17 P HA 0.313 nan 4.420 nan 0.000 0.268 17 P C -0.592 176.517 177.300 -0.319 0.000 1.205 17 P CA -0.244 62.574 63.100 -0.471 0.000 0.771 17 P CB 0.412 31.651 31.700 -0.768 0.000 0.858 18 L N 2.156 123.156 121.223 -0.371 0.000 2.421 18 L HA 0.407 4.747 4.340 -0.000 0.000 0.263 18 L C 0.343 177.166 176.870 -0.080 0.000 1.122 18 L CA -1.095 53.605 54.840 -0.234 0.000 0.804 18 L CB 0.873 42.677 42.059 -0.425 0.000 1.150 18 L HN 0.102 nan 8.230 nan 0.000 0.457 19 V N 0.960 120.899 119.914 0.042 0.000 2.435 19 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 19 V C 0.034 176.238 176.094 0.184 0.000 1.030 19 V CA -0.365 61.995 62.300 0.099 0.000 0.881 19 V CB 1.503 33.369 31.823 0.071 0.000 0.983 19 V HN 0.939 nan 8.190 nan 0.000 0.445 20 S N 5.248 121.057 115.700 0.182 0.000 2.632 20 S HA 0.847 5.317 4.470 -0.000 0.000 0.289 20 S C -1.118 173.515 174.600 0.055 0.000 1.115 20 S CA -0.934 57.332 58.200 0.110 0.000 0.889 20 S CB 1.868 65.072 63.200 0.007 0.000 1.116 20 S HN 0.460 nan 8.310 nan 0.000 0.486 21 L N 1.491 122.696 121.223 -0.031 0.000 2.322 21 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 21 L C -1.092 175.518 176.870 -0.433 0.000 1.014 21 L CA -0.779 54.023 54.840 -0.062 0.000 0.815 21 L CB 1.587 43.653 42.059 0.011 0.000 1.247 21 L HN 0.609 nan 8.230 nan 0.000 0.421 22 D N 1.809 122.005 120.400 -0.339 0.000 2.350 22 D HA 0.550 5.190 4.640 -0.000 0.000 0.245 22 D C -1.090 174.978 176.300 -0.386 0.000 1.036 22 D CA -0.035 53.695 54.000 -0.449 0.000 0.848 22 D CB 1.991 42.672 40.800 -0.198 0.000 1.307 22 D HN 0.040 nan 8.370 nan 0.000 0.469 23 F N 1.513 121.438 119.950 -0.043 0.000 2.402 23 F HA 0.436 4.963 4.527 -0.000 0.000 0.355 23 F C 0.218 175.872 175.800 -0.245 0.000 1.123 23 F CA -0.975 56.968 58.000 -0.095 0.000 1.021 23 F CB 0.672 39.639 39.000 -0.055 0.000 1.160 23 F HN 0.094 nan 8.300 nan 0.000 0.451 24 I N 4.484 124.946 120.570 -0.179 0.000 2.269 24 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 24 I C -0.471 175.558 176.117 -0.146 0.000 1.106 24 I CA -0.109 61.071 61.300 -0.200 0.000 1.248 24 I CB 0.494 38.208 38.000 -0.477 0.000 1.444 24 I HN 0.213 nan 8.210 nan 0.000 0.497 25 V N 6.222 126.124 119.914 -0.020 0.000 2.347 25 V HA 0.319 4.439 4.120 -0.000 0.000 0.280 25 V C 0.174 176.398 176.094 0.217 0.000 1.021 25 V CA -0.687 61.550 62.300 -0.106 0.000 0.847 25 V CB 1.417 33.138 31.823 -0.169 0.000 0.990 25 V HN 0.629 nan 8.190 nan 0.000 0.444 26 E N 4.382 124.649 120.200 0.112 0.000 2.191 26 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 26 E C -0.305 176.280 176.600 -0.026 0.000 0.972 26 E CA -0.636 55.695 56.400 -0.115 0.000 0.804 26 E CB 1.212 30.770 29.700 -0.238 0.000 1.110 26 E HN 0.862 nan 8.360 nan 0.000 0.394 27 N N 1.627 120.237 118.700 -0.150 0.000 2.476 27 N HA 0.076 4.816 4.740 -0.000 0.000 0.287 27 N C 0.405 175.761 175.510 -0.256 0.000 1.262 27 N CA -0.443 52.409 53.050 -0.331 0.000 0.980 27 N CB 0.392 38.374 38.487 -0.841 0.000 1.163 27 N HN 0.233 nan 8.380 nan 0.000 0.592 28 S N -1.028 114.523 115.700 -0.248 0.000 2.442 28 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 28 S C 1.309 175.811 174.600 -0.163 0.000 1.007 28 S CA 0.886 58.983 58.200 -0.172 0.000 0.965 28 S CB -0.343 62.764 63.200 -0.156 0.000 0.773 28 S HN 0.490 nan 8.310 nan 0.000 0.504 29 R N 0.054 120.430 120.500 -0.207 0.000 2.359 29 R HA 0.220 4.560 4.340 -0.000 0.000 0.231 29 R C 1.238 177.443 176.300 -0.158 0.000 0.913 29 R CA 0.418 56.420 56.100 -0.164 0.000 1.075 29 R CB 0.205 30.402 30.300 -0.172 0.000 1.087 29 R HN 0.348 nan 8.270 nan 0.000 0.515 30 G N 1.399 110.075 108.800 -0.207 0.000 2.198 30 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 30 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 30 G C -0.371 174.293 174.900 -0.394 0.000 1.025 30 G CA 0.198 45.139 45.100 -0.266 0.000 0.769 30 G HN 0.396 nan 8.290 nan 0.000 0.507 31 E N -1.223 118.768 120.200 -0.350 0.000 2.227 31 E HA 0.727 5.077 4.350 -0.000 0.000 0.268 31 E C -0.384 176.091 176.600 -0.208 0.000 0.990 31 E CA -0.797 55.493 56.400 -0.183 0.000 0.856 31 E CB 0.984 30.720 29.700 0.060 0.000 1.159 31 E HN 0.181 nan 8.360 nan 0.000 0.401 32 F N 0.896 121.009 119.950 0.272 0.000 2.522 32 F HA 0.325 4.852 4.527 -0.000 0.000 0.324 32 F C -0.290 175.478 175.800 -0.054 0.000 1.077 32 F CA -1.191 56.928 58.000 0.198 0.000 0.944 32 F CB 0.846 39.912 39.000 0.111 0.000 1.175 32 F HN 0.228 nan 8.300 nan 0.000 0.468 33 L N 3.901 124.968 121.223 -0.259 0.000 2.331 33 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 33 L C -1.139 175.621 176.870 -0.183 0.000 1.106 33 L CA -0.045 54.363 54.840 -0.721 0.000 0.824 33 L CB 0.195 41.669 42.059 -0.975 0.000 1.142 33 L HN 0.343 nan 8.230 nan 0.000 0.443 34 L N 4.443 125.601 121.223 -0.109 0.000 2.388 34 L HA 0.746 5.086 4.340 -0.000 0.000 0.264 34 L C 0.136 177.143 176.870 0.228 0.000 0.998 34 L CA -0.387 54.528 54.840 0.126 0.000 0.817 34 L CB 1.503 43.659 42.059 0.162 0.000 1.338 34 L HN 0.720 nan 8.230 nan 0.000 0.414 35 G N 1.009 109.906 108.800 0.162 0.000 2.542 35 G HA2 0.444 4.404 3.960 -0.000 0.000 0.311 35 G HA3 0.444 4.404 3.960 -0.000 0.000 0.311 35 G C -0.997 173.654 174.900 -0.413 0.000 1.298 35 G CA -0.527 44.416 45.100 -0.262 0.000 0.973 35 G HN 0.476 nan 8.290 nan 0.000 0.487 36 K N 0.602 120.400 120.400 -1.003 0.000 2.298 36 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 36 K C 0.002 176.253 176.600 -0.582 0.000 1.032 36 K CA -0.707 54.807 56.287 -1.288 0.000 0.958 36 K CB 0.559 32.152 32.500 -1.511 0.000 0.978 36 K HN 0.287 nan 8.250 nan 0.000 0.472 37 R N 2.640 122.919 120.500 -0.368 0.000 2.325 37 R HA 0.022 4.362 4.340 -0.000 0.000 0.323 37 R C 0.480 176.681 176.300 -0.166 0.000 1.177 37 R CA 0.256 56.270 56.100 -0.143 0.000 1.018 37 R CB -0.355 30.013 30.300 0.113 0.000 1.070 37 R HN 0.764 nan 8.270 nan 0.000 0.495 38 T N -0.067 114.393 114.554 -0.157 0.000 3.107 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.249 38 T C 0.277 174.940 174.700 -0.062 0.000 1.096 38 T CA 0.145 62.173 62.100 -0.119 0.000 1.012 38 T CB -0.604 68.197 68.868 -0.111 0.000 0.977 38 T HN 0.660 nan 8.240 nan 0.000 0.527 39 N N -0.505 118.167 118.700 -0.047 0.000 2.774 39 N HA 0.499 5.239 4.740 -0.000 0.000 0.264 39 N C -1.099 174.406 175.510 -0.009 0.000 1.415 39 N CA -1.458 51.585 53.050 -0.011 0.000 0.815 39 N CB 1.232 39.731 38.487 0.022 0.000 1.514 39 N HN -0.090 nan 8.380 nan 0.000 0.523 40 R N -0.105 120.401 120.500 0.010 0.000 2.641 40 R HA 0.320 4.660 4.340 -0.000 0.000 0.269 40 R C -2.076 174.236 176.300 0.020 0.000 1.074 40 R CA -1.145 54.957 56.100 0.002 0.000 1.133 40 R CB 0.193 30.482 30.300 -0.018 0.000 1.029 40 R HN 0.517 nan 8.270 nan 0.000 0.488 41 P HA 0.082 nan 4.420 nan 0.000 0.279 41 P C -0.779 176.457 177.300 -0.106 0.000 1.276 41 P CA -0.226 62.840 63.100 -0.057 0.000 0.801 41 P CB 0.713 32.401 31.700 -0.020 0.000 1.127 42 A N -0.906 121.930 122.820 0.027 0.000 2.640 42 A HA -0.246 4.074 4.320 -0.000 0.000 0.300 42 A C 0.583 178.332 177.584 0.275 0.000 1.499 42 A CA 0.835 53.002 52.037 0.215 0.000 0.759 42 A CB -2.578 16.505 19.000 0.139 0.000 1.048 42 A HN 0.664 nan 8.150 nan 0.000 0.450 43 Q N -0.861 119.019 119.800 0.133 0.000 2.361 43 Q HA 0.389 4.729 4.340 -0.000 0.000 0.276 43 Q C 1.538 177.550 176.000 0.019 0.000 1.022 43 Q CA 1.405 57.241 55.803 0.056 0.000 0.898 43 Q CB 0.200 28.941 28.738 0.006 0.000 1.246 43 Q HN 1.958 nan 8.270 nan 0.000 0.410 44 G N 2.071 110.835 108.800 -0.060 0.000 2.241 44 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 44 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 44 G C -0.466 174.306 174.900 -0.213 0.000 0.998 44 G CA 0.136 45.139 45.100 -0.162 0.000 0.621 44 G HN 0.616 nan 8.290 nan 0.000 0.519 45 Y N -0.468 119.794 120.300 -0.063 0.000 2.299 45 Y HA 0.539 5.089 4.550 0.000 0.000 0.335 45 Y C 0.630 176.366 175.900 -0.274 0.000 1.287 45 Y CA -0.301 57.737 58.100 -0.102 0.000 1.424 45 Y CB 0.468 38.853 38.460 -0.125 0.000 1.326 45 Y HN 0.195 nan 8.280 nan 0.000 0.567 46 W N 2.223 123.481 121.300 -0.070 0.000 2.469 46 W HA 0.570 5.229 4.660 -0.000 0.000 0.320 46 W C -1.410 174.917 176.519 -0.319 0.000 1.086 46 W CA -0.510 56.770 57.345 -0.108 0.000 1.211 46 W CB 0.747 30.157 29.460 -0.082 0.000 1.298 46 W HN 0.142 nan 8.180 nan 0.000 0.525 47 F N 1.563 121.612 119.950 0.165 0.000 2.599 47 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 47 F C 0.367 176.218 175.800 0.086 0.000 1.076 47 F CA -1.589 56.462 58.000 0.084 0.000 0.937 47 F CB 1.047 40.025 39.000 -0.036 0.000 1.282 47 F HN 0.135 nan 8.300 nan 0.000 0.460 48 V N 0.578 120.675 119.914 0.305 0.000 2.963 48 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 48 V C -2.569 173.606 176.094 0.135 0.000 1.077 48 V CA -1.487 60.930 62.300 0.195 0.000 1.124 48 V CB -0.083 31.834 31.823 0.157 0.000 0.987 48 V HN 0.514 nan 8.190 nan 0.000 0.487 49 P HA 0.613 nan 4.420 nan 0.000 0.272 49 P C 0.210 177.464 177.300 -0.077 0.000 1.223 49 P CA 0.607 63.761 63.100 0.088 0.000 0.784 49 P CB 0.888 32.719 31.700 0.218 0.000 0.923 50 G N -0.888 107.815 108.800 -0.162 0.000 2.322 50 G HA2 0.580 4.540 3.960 -0.000 0.000 0.295 50 G HA3 0.580 4.540 3.960 -0.000 0.000 0.295 50 G C -1.341 173.411 174.900 -0.246 0.000 1.369 50 G CA -0.021 44.840 45.100 -0.398 0.000 0.821 50 G HN 0.758 nan 8.290 nan 0.000 0.536 51 G N -1.153 107.505 108.800 -0.237 0.000 2.506 51 G HA2 0.722 4.682 3.960 -0.000 0.000 0.292 51 G HA3 0.722 4.682 3.960 -0.000 0.000 0.292 51 G C -0.792 174.111 174.900 0.005 0.000 1.425 51 G CA -0.184 44.865 45.100 -0.085 0.000 0.788 51 G HN 1.175 nan 8.290 nan 0.000 0.490 52 R N -0.751 119.816 120.500 0.112 0.000 2.500 52 R HA 0.718 5.058 4.340 -0.000 0.000 0.275 52 R C -0.767 175.599 176.300 0.111 0.000 1.051 52 R CA -0.636 55.565 56.100 0.168 0.000 1.088 52 R CB 1.555 32.007 30.300 0.253 0.000 1.063 52 R HN 0.250 nan 8.270 nan 0.000 0.511 53 V N 3.075 123.056 119.914 0.112 0.000 2.498 53 V HA 0.124 4.244 4.120 -0.000 0.000 0.279 53 V C 0.307 176.446 176.094 0.076 0.000 1.048 53 V CA -0.464 61.892 62.300 0.094 0.000 0.967 53 V CB 1.171 33.055 31.823 0.101 0.000 0.988 53 V HN 0.773 nan 8.190 nan 0.000 0.473 54 Q N 2.005 121.844 119.800 0.065 0.000 2.256 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.232 54 Q C -0.179 175.847 176.000 0.043 0.000 0.965 54 Q CA -0.997 54.836 55.803 0.049 0.000 0.908 54 Q CB 0.940 29.709 28.738 0.052 0.000 1.209 54 Q HN 0.530 nan 8.270 nan 0.000 0.489 55 K N 1.394 121.814 120.400 0.033 0.000 2.511 55 K HA -0.141 4.179 4.320 -0.000 0.000 0.280 55 K C -0.573 176.044 176.600 0.029 0.000 1.008 55 K CA 0.770 57.073 56.287 0.027 0.000 1.050 55 K CB -0.038 32.474 32.500 0.020 0.000 0.889 55 K HN 0.546 nan 8.250 nan 0.000 0.484 56 D N 1.241 121.657 120.400 0.026 0.000 3.077 56 D HA -0.222 4.418 4.640 -0.000 0.000 0.217 56 D C -0.698 175.620 176.300 0.030 0.000 1.162 56 D CA 1.235 55.249 54.000 0.025 0.000 0.943 56 D CB -0.821 39.991 40.800 0.020 0.000 1.122 56 D HN 0.804 nan 8.370 nan 0.000 0.413 57 E N 0.316 120.539 120.200 0.038 0.000 2.200 57 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 57 E C -0.250 176.380 176.600 0.050 0.000 1.015 57 E CA -0.220 56.207 56.400 0.045 0.000 0.819 57 E CB 0.801 30.533 29.700 0.054 0.000 1.081 57 E HN -0.107 nan 8.360 nan 0.000 0.397 58 T N 4.270 118.851 114.554 0.046 0.000 2.926 58 T HA 0.050 4.400 4.350 -0.000 0.000 0.307 58 T C 1.562 176.304 174.700 0.071 0.000 1.059 58 T CA -0.118 62.010 62.100 0.047 0.000 1.122 58 T CB 0.466 69.353 68.868 0.032 0.000 0.972 58 T HN 0.517 nan 8.240 nan 0.000 0.545 59 L N 2.407 123.679 121.223 0.081 0.000 2.083 59 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 59 L C 2.522 179.465 176.870 0.121 0.000 1.083 59 L CA 1.359 56.274 54.840 0.125 0.000 0.752 59 L CB -0.424 41.720 42.059 0.143 0.000 0.899 59 L HN 0.630 nan 8.230 nan 0.000 0.433 60 E N 0.473 120.705 120.200 0.055 0.000 2.051 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 60 E C 2.297 178.933 176.600 0.060 0.000 0.991 60 E CA 1.510 57.916 56.400 0.010 0.000 0.799 60 E CB -0.338 29.345 29.700 -0.027 0.000 0.748 60 E HN 0.448 nan 8.360 nan 0.000 0.449 61 A N 0.837 123.694 122.820 0.061 0.000 1.898 61 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 61 A C 2.358 180.000 177.584 0.098 0.000 1.181 61 A CA 1.654 53.730 52.037 0.065 0.000 0.620 61 A CB -0.820 18.207 19.000 0.046 0.000 0.819 61 A HN 0.275 nan 8.150 nan 0.000 0.442 62 A N -1.100 121.791 122.820 0.119 0.000 1.908 62 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 62 A C 2.035 179.731 177.584 0.187 0.000 1.181 62 A CA 1.675 53.794 52.037 0.138 0.000 0.627 62 A CB -0.747 18.338 19.000 0.141 0.000 0.818 62 A HN 0.609 nan 8.150 nan 0.000 0.445 63 F N 0.503 120.488 119.950 0.058 0.000 2.102 63 F HA -0.166 4.361 4.527 0.000 0.000 0.298 63 F C 2.307 178.104 175.800 -0.005 0.000 1.105 63 F CA 2.235 60.266 58.000 0.051 0.000 1.239 63 F CB -0.216 38.715 39.000 -0.114 0.000 0.991 63 F HN 0.446 nan 8.300 nan 0.000 0.474 64 E N 0.029 120.372 120.200 0.239 0.000 2.047 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 64 E C 2.530 179.158 176.600 0.047 0.000 0.987 64 E CA 1.138 57.605 56.400 0.112 0.000 0.799 64 E CB -0.295 29.447 29.700 0.069 0.000 0.752 64 E HN 0.379 nan 8.360 nan 0.000 0.449 65 R N 0.337 120.874 120.500 0.061 0.000 2.091 65 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 65 R C 2.409 178.741 176.300 0.052 0.000 1.136 65 R CA 1.416 57.544 56.100 0.046 0.000 0.959 65 R CB -0.239 30.091 30.300 0.052 0.000 0.856 65 R HN 0.256 nan 8.270 nan 0.000 0.437 66 L N 0.354 121.629 121.223 0.088 0.000 2.109 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 66 L C 2.667 179.632 176.870 0.159 0.000 1.086 66 L CA 1.655 56.592 54.840 0.162 0.000 0.760 66 L CB -0.457 41.755 42.059 0.255 0.000 0.910 66 L HN 0.449 nan 8.230 nan 0.000 0.437 67 T N -2.921 111.580 114.554 -0.089 0.000 2.821 67 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 67 T C 1.823 176.474 174.700 -0.081 0.000 1.046 67 T CA 1.095 63.036 62.100 -0.265 0.000 1.139 67 T CB -0.312 68.263 68.868 -0.490 0.000 0.871 67 T HN 0.168 nan 8.240 nan 0.000 0.454 68 M N 1.166 120.742 119.600 -0.040 0.000 2.159 68 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 68 M C 2.876 179.179 176.300 0.004 0.000 1.063 68 M CA 1.861 57.152 55.300 -0.015 0.000 1.110 68 M CB -0.451 32.144 32.600 -0.008 0.000 1.374 68 M HN 0.512 nan 8.290 nan 0.000 0.411 69 A N -0.364 122.471 122.820 0.025 0.000 1.878 69 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 69 A C 2.012 179.634 177.584 0.063 0.000 1.192 69 A CA 0.909 52.969 52.037 0.038 0.000 0.619 69 A CB -0.249 18.775 19.000 0.040 0.000 0.837 69 A HN 0.331 nan 8.150 nan 0.000 0.446 70 E N -0.130 120.134 120.200 0.106 0.000 2.230 70 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 70 E C 1.530 178.198 176.600 0.113 0.000 0.987 70 E CA 0.763 57.259 56.400 0.159 0.000 0.841 70 E CB 0.009 29.869 29.700 0.267 0.000 0.783 70 E HN 0.643 nan 8.360 nan 0.000 0.481 71 L N -1.085 120.169 121.223 0.052 0.000 2.781 71 L HA 0.305 4.645 4.340 -0.000 0.000 0.245 71 L C 1.103 177.964 176.870 -0.016 0.000 1.118 71 L CA 0.229 55.075 54.840 0.010 0.000 0.918 71 L CB 0.403 42.474 42.059 0.018 0.000 1.246 71 L HN 0.079 nan 8.230 nan 0.000 0.526 72 G N 2.115 110.907 108.800 -0.014 0.000 2.273 72 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 72 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 72 G C -0.558 174.340 174.900 -0.004 0.000 1.047 72 G CA 0.570 45.663 45.100 -0.012 0.000 0.869 72 G HN 0.199 nan 8.290 nan 0.000 0.502 73 L N -0.955 120.262 121.223 -0.010 0.000 2.562 73 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 73 L C -0.019 176.830 176.870 -0.035 0.000 0.949 73 L CA -1.075 53.759 54.840 -0.010 0.000 0.879 73 L CB 1.603 43.670 42.059 0.013 0.000 1.278 73 L HN 0.216 nan 8.230 nan 0.000 0.404 74 R N 5.232 125.714 120.500 -0.029 0.000 2.248 74 R HA 0.627 4.967 4.340 -0.000 0.000 0.328 74 R C -1.653 174.619 176.300 -0.046 0.000 1.067 74 R CA -0.201 55.878 56.100 -0.035 0.000 0.924 74 R CB 0.208 30.495 30.300 -0.022 0.000 1.013 74 R HN 0.751 nan 8.270 nan 0.000 0.454 75 L N 7.012 128.200 121.223 -0.058 0.000 2.401 75 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 75 L C -2.171 174.706 176.870 0.012 0.000 0.991 75 L CA -2.279 52.522 54.840 -0.065 0.000 0.818 75 L CB 2.672 44.633 42.059 -0.163 0.000 1.321 75 L HN 0.568 nan 8.230 nan 0.000 0.413 76 P HA 0.189 nan 4.420 nan 0.000 0.279 76 P C 0.775 177.720 177.300 -0.591 0.000 1.252 76 P CA -0.437 62.549 63.100 -0.191 0.000 0.811 76 P CB 1.725 33.322 31.700 -0.172 0.000 1.035 77 I N 1.231 121.268 120.570 -0.889 0.000 2.567 77 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 77 I C 1.745 177.314 176.117 -0.913 0.000 1.184 77 I CA 1.919 62.233 61.300 -1.645 0.000 1.451 77 I CB -0.261 37.141 38.000 -0.996 0.000 1.089 77 I HN 0.401 nan 8.210 nan 0.000 0.441 78 T N -1.191 113.068 114.554 -0.492 0.000 2.929 78 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 78 T C 1.813 176.378 174.700 -0.225 0.000 1.085 78 T CA 0.835 62.775 62.100 -0.267 0.000 1.125 78 T CB -0.495 68.274 68.868 -0.165 0.000 0.874 78 T HN 0.402 nan 8.240 nan 0.000 0.494 79 A N 1.507 124.132 122.820 -0.325 0.000 2.066 79 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 79 A C 1.523 179.002 177.584 -0.175 0.000 1.157 79 A CA 0.547 52.437 52.037 -0.246 0.000 0.670 79 A CB -0.838 17.971 19.000 -0.319 0.000 0.804 79 A HN 0.656 nan 8.150 nan 0.000 0.453 80 G N -0.812 107.877 108.800 -0.184 0.000 2.389 80 G HA2 0.469 4.429 3.960 -0.000 0.000 0.317 80 G HA3 0.469 4.429 3.960 -0.000 0.000 0.317 80 G C -0.448 174.718 174.900 0.442 0.000 1.137 80 G CA -0.403 44.867 45.100 0.283 0.000 0.870 80 G HN 0.290 nan 8.290 nan 0.000 0.496 81 Q N 1.948 122.078 119.800 0.549 0.000 2.331 81 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 81 Q C -0.934 175.373 176.000 0.512 0.000 0.957 81 Q CA -0.817 55.251 55.803 0.443 0.000 0.923 81 Q CB 0.877 29.802 28.738 0.311 0.000 1.212 81 Q HN 0.396 nan 8.270 nan 0.000 0.443 82 F N 4.334 124.464 119.950 0.300 0.000 2.607 82 F HA -0.069 4.458 4.527 0.000 0.000 0.374 82 F C -0.826 175.038 175.800 0.107 0.000 1.104 82 F CA 0.632 58.633 58.000 0.002 0.000 1.296 82 F CB 0.337 39.336 39.000 -0.002 0.000 1.085 82 F HN 0.632 nan 8.300 nan 0.000 0.584 83 Y N 5.057 124.805 120.300 -0.919 0.000 2.666 83 Y HA 0.462 5.012 4.550 -0.000 0.000 0.264 83 Y C 0.208 175.785 175.900 -0.537 0.000 1.054 83 Y CA 0.047 57.829 58.100 -0.531 0.000 1.121 83 Y CB 0.232 38.543 38.460 -0.249 0.000 1.190 83 Y HN 0.956 nan 8.280 nan 0.000 0.587 84 G N 0.145 108.133 108.800 -1.354 0.000 2.746 84 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.685 84 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.685 84 G C -1.660 172.962 174.900 -0.465 0.000 1.350 84 G CA -0.622 43.976 45.100 -0.836 0.000 0.837 84 G HN 0.297 nan 8.290 nan 0.000 0.564 85 V N 0.816 120.562 119.914 -0.280 0.000 2.370 85 V HA 0.705 4.825 4.120 -0.000 0.000 0.279 85 V C -0.041 175.908 176.094 -0.242 0.000 1.029 85 V CA -0.223 62.046 62.300 -0.051 0.000 0.870 85 V CB 0.902 32.757 31.823 0.053 0.000 0.984 85 V HN 0.671 nan 8.190 nan 0.000 0.451 86 W N 2.430 123.724 121.300 -0.010 0.000 2.804 86 W HA 0.746 5.406 4.660 0.000 0.000 0.352 86 W C -0.218 176.265 176.519 -0.060 0.000 1.153 86 W CA -0.729 56.615 57.345 -0.002 0.000 1.119 86 W CB 1.188 30.692 29.460 0.073 0.000 1.448 86 W HN 0.360 nan 8.180 nan 0.000 0.600 87 Q N 0.836 120.781 119.800 0.243 0.000 2.285 87 Q HA 0.356 4.696 4.340 -0.000 0.000 0.269 87 Q C -1.435 174.588 176.000 0.037 0.000 1.030 87 Q CA -0.719 55.099 55.803 0.025 0.000 0.788 87 Q CB 2.418 31.217 28.738 0.101 0.000 1.266 87 Q HN 0.524 nan 8.270 nan 0.000 0.438 88 H N 2.075 120.946 119.070 -0.332 0.000 2.505 88 H HA 0.472 5.028 4.556 0.000 0.000 0.338 88 H C -1.204 173.692 175.328 -0.720 0.000 1.057 88 H CA -0.743 55.069 56.048 -0.394 0.000 1.202 88 H CB 1.156 30.823 29.762 -0.158 0.000 1.466 88 H HN 0.430 nan 8.280 nan 0.000 0.499 89 F N 2.718 122.471 119.950 -0.329 0.000 2.493 89 F HA 0.336 4.863 4.527 -0.000 0.000 0.329 89 F C -0.868 174.632 175.800 -0.500 0.000 1.126 89 F CA -0.838 56.982 58.000 -0.300 0.000 0.937 89 F CB 1.061 39.949 39.000 -0.188 0.000 1.146 89 F HN 0.437 nan 8.300 nan 0.000 0.442 90 Y N 1.407 121.873 120.300 0.277 0.000 2.446 90 Y HA 0.305 4.855 4.550 -0.000 0.000 0.345 90 Y C 0.794 176.786 175.900 0.152 0.000 0.984 90 Y CA -1.254 56.961 58.100 0.192 0.000 1.058 90 Y CB 1.176 39.726 38.460 0.150 0.000 1.220 90 Y HN 0.506 nan 8.280 nan 0.000 0.455 91 D N 0.511 121.069 120.400 0.265 0.000 2.263 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 91 D C 0.255 176.617 176.300 0.103 0.000 0.971 91 D CA 1.472 55.564 54.000 0.154 0.000 0.867 91 D CB 0.074 40.948 40.800 0.123 0.000 0.929 91 D HN 0.707 nan 8.370 nan 0.000 0.492 92 D N -0.294 120.170 120.400 0.106 0.000 2.689 92 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 92 D C 0.075 176.344 176.300 -0.051 0.000 1.113 92 D CA -0.710 53.278 54.000 -0.020 0.000 1.115 92 D CB 0.903 41.683 40.800 -0.034 0.000 1.334 92 D HN 0.065 nan 8.370 nan 0.000 0.621 93 N N -1.738 116.833 118.700 -0.214 0.000 2.732 93 N HA 0.105 4.845 4.740 -0.000 0.000 0.259 93 N C 0.807 176.201 175.510 -0.193 0.000 1.402 93 N CA -0.748 52.187 53.050 -0.193 0.000 0.829 93 N CB 1.205 39.436 38.487 -0.427 0.000 1.495 93 N HN 0.395 nan 8.380 nan 0.000 0.511 94 F N 0.355 120.269 119.950 -0.061 0.000 2.225 94 F HA -0.159 4.368 4.527 -0.000 0.000 0.302 94 F C 1.850 177.638 175.800 -0.019 0.000 1.068 94 F CA 1.701 59.705 58.000 0.006 0.000 1.327 94 F CB -0.824 38.255 39.000 0.133 0.000 1.043 94 F HN 0.513 nan 8.300 nan 0.000 0.506 95 S N -1.268 113.836 115.700 -0.993 0.000 2.524 95 S HA 0.636 5.106 4.470 -0.000 0.000 0.215 95 S C 0.885 175.221 174.600 -0.441 0.000 0.986 95 S CA 0.082 57.826 58.200 -0.761 0.000 0.911 95 S CB 0.080 62.659 63.200 -1.036 0.000 0.805 95 S HN 0.990 nan 8.310 nan 0.000 0.501 96 G N 0.960 109.500 108.800 -0.433 0.000 2.398 96 G HA2 0.244 4.204 3.960 -0.000 0.000 0.251 96 G HA3 0.244 4.204 3.960 -0.000 0.000 0.251 96 G C 0.007 174.715 174.900 -0.321 0.000 1.277 96 G CA 0.121 45.039 45.100 -0.304 0.000 0.927 96 G HN 0.605 nan 8.290 nan 0.000 0.477 97 T N -2.035 112.371 114.554 -0.246 0.000 3.084 97 T HA 0.286 4.636 4.350 -0.000 0.000 0.270 97 T C 0.720 175.312 174.700 -0.180 0.000 1.008 97 T CA 1.054 63.042 62.100 -0.186 0.000 0.900 97 T CB 0.559 69.372 68.868 -0.092 0.000 1.084 97 T HN 0.220 nan 8.240 nan 0.000 0.538 98 D N 1.754 122.005 120.400 -0.248 0.000 2.178 98 D HA 0.125 4.765 4.640 -0.000 0.000 0.202 98 D C 0.437 176.775 176.300 0.062 0.000 0.974 98 D CA 0.989 54.945 54.000 -0.074 0.000 0.841 98 D CB -0.002 40.818 40.800 0.034 0.000 0.953 98 D HN 0.687 nan 8.370 nan 0.000 0.478 99 F N -1.814 118.112 119.950 -0.040 0.000 2.685 99 F HA 0.479 5.006 4.527 0.000 0.000 0.315 99 F C 0.124 175.926 175.800 0.004 0.000 1.126 99 F CA -1.446 56.541 58.000 -0.021 0.000 0.950 99 F CB 0.673 39.653 39.000 -0.034 0.000 1.360 99 F HN -0.306 nan 8.300 nan 0.000 0.469 100 T N -1.647 113.061 114.554 0.258 0.000 2.824 100 T HA 0.692 5.042 4.350 -0.000 0.000 0.277 100 T C -0.400 174.452 174.700 0.254 0.000 0.975 100 T CA -0.434 61.785 62.100 0.199 0.000 0.966 100 T CB 1.406 70.383 68.868 0.183 0.000 1.054 100 T HN 0.758 nan 8.240 nan 0.000 0.533 101 T N 0.863 115.564 114.554 0.246 0.000 2.841 101 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 101 T C -1.170 173.662 174.700 0.220 0.000 1.000 101 T CA -0.594 61.633 62.100 0.212 0.000 0.977 101 T CB 0.844 69.877 68.868 0.276 0.000 0.979 101 T HN 0.873 nan 8.240 nan 0.000 0.446 102 H N 2.012 121.018 119.070 -0.106 0.000 2.840 102 H HA 0.533 5.089 4.556 -0.000 0.000 0.340 102 H C -1.655 173.455 175.328 -0.363 0.000 1.004 102 H CA -0.951 54.988 56.048 -0.181 0.000 1.288 102 H CB 0.734 30.481 29.762 -0.025 0.000 1.607 102 H HN 0.447 nan 8.280 nan 0.000 0.522 103 F N 4.020 123.960 119.950 -0.017 0.000 2.495 103 F HA 0.352 4.879 4.527 -0.000 0.000 0.327 103 F C -0.313 175.354 175.800 -0.223 0.000 1.103 103 F CA -0.853 57.063 58.000 -0.141 0.000 0.949 103 F CB 1.944 40.888 39.000 -0.093 0.000 1.142 103 F HN 0.200 nan 8.300 nan 0.000 0.457 104 V N 4.294 124.183 119.914 -0.041 0.000 2.394 104 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 104 V C -0.464 175.648 176.094 0.031 0.000 1.031 104 V CA -0.686 61.603 62.300 -0.017 0.000 0.881 104 V CB 1.456 33.259 31.823 -0.032 0.000 0.982 104 V HN 0.495 nan 8.190 nan 0.000 0.451 105 V N 6.571 126.493 119.914 0.013 0.000 2.448 105 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 105 V C -0.285 175.910 176.094 0.168 0.000 1.025 105 V CA -0.596 61.711 62.300 0.011 0.000 0.859 105 V CB 1.785 33.460 31.823 -0.246 0.000 0.988 105 V HN 0.654 nan 8.190 nan 0.000 0.431 106 L N 4.660 125.997 121.223 0.190 0.000 2.262 106 L HA 0.679 5.019 4.340 -0.000 0.000 0.288 106 L C 0.860 177.794 176.870 0.107 0.000 1.035 106 L CA -0.295 54.694 54.840 0.248 0.000 0.820 106 L CB 1.084 43.391 42.059 0.412 0.000 1.204 106 L HN 0.746 nan 8.230 nan 0.000 0.424 107 G N 2.394 111.167 108.800 -0.044 0.000 2.395 107 G HA2 0.617 4.577 3.960 -0.000 0.000 0.283 107 G HA3 0.617 4.577 3.960 -0.000 0.000 0.283 107 G C -1.096 173.613 174.900 -0.318 0.000 1.178 107 G CA -0.185 44.825 45.100 -0.149 0.000 0.837 107 G HN 0.331 nan 8.290 nan 0.000 0.518 108 F N 0.640 120.718 119.950 0.213 0.000 2.547 108 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 108 F C 0.556 176.491 175.800 0.225 0.000 1.121 108 F CA -0.942 57.306 58.000 0.413 0.000 0.911 108 F CB 2.301 41.795 39.000 0.823 0.000 1.179 108 F HN 0.185 nan 8.300 nan 0.000 0.443 109 R N 3.617 124.289 120.500 0.288 0.000 2.407 109 R HA 0.741 5.081 4.340 -0.000 0.000 0.303 109 R C -1.445 175.065 176.300 0.351 0.000 0.981 109 R CA -0.630 55.498 56.100 0.048 0.000 0.905 109 R CB 1.535 31.719 30.300 -0.193 0.000 1.099 109 R HN 0.655 nan 8.270 nan 0.000 0.459 110 F N -1.699 118.353 119.950 0.171 0.000 2.693 110 F HA 0.525 5.052 4.527 0.000 0.000 0.309 110 F C -0.579 175.302 175.800 0.135 0.000 1.129 110 F CA -1.444 56.647 58.000 0.151 0.000 0.948 110 F CB 1.191 40.286 39.000 0.158 0.000 1.315 110 F HN 0.168 nan 8.300 nan 0.000 0.447 111 R N 1.546 122.208 120.500 0.272 0.000 2.349 111 R HA 0.786 5.126 4.340 -0.000 0.000 0.299 111 R C -0.830 175.596 176.300 0.210 0.000 1.027 111 R CA -0.793 55.404 56.100 0.161 0.000 0.958 111 R CB 1.853 32.210 30.300 0.094 0.000 1.047 111 R HN 0.782 nan 8.270 nan 0.000 0.468 112 V N -0.865 119.141 119.914 0.153 0.000 3.126 112 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 112 V C -0.494 175.617 176.094 0.028 0.000 1.138 112 V CA -0.930 61.456 62.300 0.143 0.000 1.034 112 V CB 1.986 33.941 31.823 0.221 0.000 1.075 112 V HN 0.659 nan 8.190 nan 0.000 0.442 113 S N 0.004 115.711 115.700 0.011 0.000 2.410 113 S HA 0.241 4.711 4.470 -0.000 0.000 0.304 113 S C 0.882 175.435 174.600 -0.078 0.000 1.095 113 S CA 0.185 58.350 58.200 -0.057 0.000 1.089 113 S CB 0.411 63.590 63.200 -0.036 0.000 0.968 113 S HN 1.037 nan 8.310 nan 0.000 0.480 114 E N 3.278 123.344 120.200 -0.225 0.000 2.147 114 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 114 E C 1.456 177.999 176.600 -0.095 0.000 1.005 114 E CA 1.859 58.085 56.400 -0.290 0.000 0.810 114 E CB 0.001 29.276 29.700 -0.707 0.000 0.736 114 E HN 0.873 nan 8.360 nan 0.000 0.460 115 E N 0.450 120.591 120.200 -0.099 0.000 2.268 115 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 115 E C 1.361 177.957 176.600 -0.008 0.000 0.995 115 E CA 0.970 57.342 56.400 -0.046 0.000 0.836 115 E CB -0.309 29.359 29.700 -0.053 0.000 0.763 115 E HN 0.498 nan 8.360 nan 0.000 0.491 116 E N 0.241 120.441 120.200 0.001 0.000 2.481 116 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 116 E C -0.218 176.404 176.600 0.036 0.000 1.047 116 E CA -0.186 56.224 56.400 0.017 0.000 0.867 116 E CB 0.126 29.837 29.700 0.017 0.000 0.858 116 E HN 0.081 nan 8.360 nan 0.000 0.513 117 L N 1.448 122.706 121.223 0.058 0.000 2.290 117 L HA 0.186 4.526 4.340 -0.000 0.000 0.284 117 L C -0.517 176.373 176.870 0.034 0.000 1.078 117 L CA -0.004 54.873 54.840 0.061 0.000 0.815 117 L CB 0.913 43.044 42.059 0.121 0.000 1.162 117 L HN 0.007 nan 8.230 nan 0.000 0.435 118 L N 5.566 126.800 121.223 0.019 0.000 2.366 118 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 118 L C -0.947 175.930 176.870 0.010 0.000 1.010 118 L CA 0.165 55.022 54.840 0.028 0.000 0.879 118 L CB 0.622 42.697 42.059 0.026 0.000 1.228 118 L HN 0.432 nan 8.230 nan 0.000 0.439 119 L N 4.795 126.027 121.223 0.015 0.000 2.322 119 L HA 0.670 5.010 4.340 -0.000 0.000 0.269 119 L C -1.901 175.014 176.870 0.075 0.000 1.012 119 L CA -2.090 52.741 54.840 -0.015 0.000 0.815 119 L CB 1.383 43.313 42.059 -0.215 0.000 1.295 119 L HN 0.405 nan 8.230 nan 0.000 0.438 120 P HA -0.048 nan 4.420 nan 0.000 0.262 120 P C -0.132 177.162 177.300 -0.009 0.000 1.182 120 P CA 0.219 63.335 63.100 0.027 0.000 0.761 120 P CB 0.525 32.250 31.700 0.040 0.000 0.795 121 D N 2.729 123.022 120.400 -0.179 0.000 2.178 121 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 121 D C 1.484 177.624 176.300 -0.267 0.000 0.980 121 D CA 1.311 55.002 54.000 -0.514 0.000 0.842 121 D CB 0.080 40.659 40.800 -0.369 0.000 0.948 121 D HN 0.613 nan 8.370 nan 0.000 0.472 122 E N -0.154 119.998 120.200 -0.079 0.000 2.478 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 122 E C 1.335 177.979 176.600 0.075 0.000 1.046 122 E CA 0.457 56.855 56.400 -0.002 0.000 0.870 122 E CB -0.340 29.362 29.700 0.003 0.000 0.818 122 E HN 0.549 nan 8.360 nan 0.000 0.527 123 Q N -0.604 119.283 119.800 0.144 0.000 2.179 123 Q HA 0.131 4.471 4.340 -0.000 0.000 0.213 123 Q C 0.977 177.227 176.000 0.416 0.000 0.833 123 Q CA -0.369 55.580 55.803 0.244 0.000 0.990 123 Q CB -0.252 28.645 28.738 0.266 0.000 1.132 123 Q HN 0.436 nan 8.270 nan 0.000 0.493 124 H N 1.122 120.310 119.070 0.197 0.000 2.422 124 H HA -0.107 4.448 4.556 -0.000 0.000 0.298 124 H C 0.670 176.156 175.328 0.263 0.000 1.098 124 H CA 1.128 57.308 56.048 0.219 0.000 1.315 124 H CB 0.527 30.370 29.762 0.135 0.000 1.382 124 H HN 0.382 nan 8.280 nan 0.000 0.523 125 D N 0.194 120.782 120.400 0.313 0.000 2.371 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.221 125 D C 0.588 177.050 176.300 0.270 0.000 0.986 125 D CA 0.709 54.860 54.000 0.252 0.000 0.899 125 D CB -0.105 40.801 40.800 0.176 0.000 0.902 125 D HN 0.376 nan 8.370 nan 0.000 0.530 126 D N -0.723 119.806 120.400 0.214 0.000 2.388 126 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 126 D C -0.477 175.692 176.300 -0.217 0.000 1.133 126 D CA -0.038 53.922 54.000 -0.067 0.000 0.831 126 D CB 0.246 40.930 40.800 -0.194 0.000 0.962 126 D HN 0.200 nan 8.370 nan 0.000 0.502 127 Y N -0.344 120.134 120.300 0.298 0.000 2.504 127 Y HA 0.499 5.049 4.550 -0.000 0.000 0.344 127 Y C 0.139 176.144 175.900 0.175 0.000 1.023 127 Y CA -0.941 57.299 58.100 0.233 0.000 1.020 127 Y CB 1.892 40.377 38.460 0.042 0.000 1.282 127 Y HN -0.400 nan 8.280 nan 0.000 0.454 128 R N 1.005 121.605 120.500 0.166 0.000 2.707 128 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 128 R C -2.194 174.027 176.300 -0.131 0.000 1.011 128 R CA -0.888 55.208 56.100 -0.006 0.000 0.893 128 R CB 2.032 32.182 30.300 -0.251 0.000 1.233 128 R HN 0.613 nan 8.270 nan 0.000 0.464 129 W N 2.825 124.116 121.300 -0.014 0.000 2.417 129 W HA 0.567 5.227 4.660 -0.000 0.000 0.315 129 W C -0.735 175.747 176.519 -0.061 0.000 1.045 129 W CA -0.354 56.978 57.345 -0.020 0.000 1.221 129 W CB 1.073 30.510 29.460 -0.038 0.000 1.309 129 W HN 0.091 nan 8.180 nan 0.000 0.453 130 L N 3.482 124.790 121.223 0.141 0.000 2.365 130 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 130 L C 0.786 177.717 176.870 0.101 0.000 1.000 130 L CA -1.107 53.762 54.840 0.048 0.000 0.819 130 L CB 2.067 44.086 42.059 -0.067 0.000 1.284 130 L HN 0.444 nan 8.230 nan 0.000 0.418 131 T N -1.792 112.795 114.554 0.054 0.000 2.855 131 T HA -0.034 4.316 4.350 -0.000 0.000 0.322 131 T C 1.327 176.057 174.700 0.050 0.000 1.088 131 T CA -0.018 62.132 62.100 0.083 0.000 1.104 131 T CB 0.880 69.767 68.868 0.032 0.000 0.996 131 T HN 0.782 nan 8.240 nan 0.000 0.549 132 S N 0.850 116.609 115.700 0.097 0.000 2.399 132 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 132 S C 1.374 175.888 174.600 -0.143 0.000 1.022 132 S CA 1.149 59.203 58.200 -0.244 0.000 0.983 132 S CB -0.560 62.545 63.200 -0.158 0.000 0.803 132 S HN 0.788 nan 8.310 nan 0.000 0.480 133 D N 2.358 122.737 120.400 -0.034 0.000 2.144 133 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 133 D C 2.263 178.532 176.300 -0.052 0.000 0.984 133 D CA 1.453 55.437 54.000 -0.026 0.000 0.834 133 D CB -0.431 40.370 40.800 0.001 0.000 0.955 133 D HN 0.603 nan 8.370 nan 0.000 0.465 134 A N 1.324 124.107 122.820 -0.062 0.000 1.872 134 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 134 A C 2.301 179.820 177.584 -0.110 0.000 1.187 134 A CA 1.126 53.117 52.037 -0.076 0.000 0.614 134 A CB -0.644 18.313 19.000 -0.072 0.000 0.826 134 A HN 0.282 nan 8.150 nan 0.000 0.442 135 L N -1.479 119.653 121.223 -0.152 0.000 2.141 135 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 135 L C 1.973 178.752 176.870 -0.152 0.000 1.094 135 L CA 1.534 56.263 54.840 -0.185 0.000 0.763 135 L CB -0.917 40.980 42.059 -0.271 0.000 0.908 135 L HN 0.235 nan 8.230 nan 0.000 0.437 136 L N 0.218 121.357 121.223 -0.140 0.000 2.217 136 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 136 L C 2.673 179.510 176.870 -0.054 0.000 1.107 136 L CA 0.840 55.633 54.840 -0.079 0.000 0.783 136 L CB -0.636 41.394 42.059 -0.048 0.000 0.919 136 L HN 0.466 nan 8.230 nan 0.000 0.442 137 A N -1.488 121.297 122.820 -0.058 0.000 2.208 137 A HA 0.018 4.338 4.320 -0.000 0.000 0.209 137 A C 1.218 178.773 177.584 -0.048 0.000 1.161 137 A CA 0.321 52.331 52.037 -0.045 0.000 0.782 137 A CB -0.076 18.899 19.000 -0.042 0.000 0.816 137 A HN 0.245 nan 8.150 nan 0.000 0.477 138 S N -0.210 115.454 115.700 -0.060 0.000 2.437 138 S HA 0.354 4.824 4.470 -0.000 0.000 0.305 138 S C -0.088 174.493 174.600 -0.031 0.000 1.109 138 S CA -0.657 57.509 58.200 -0.057 0.000 1.099 138 S CB 0.738 63.883 63.200 -0.092 0.000 1.004 138 S HN 0.282 nan 8.310 nan 0.000 0.475 139 D N 3.436 123.829 120.400 -0.012 0.000 2.348 139 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 139 D C 0.903 177.257 176.300 0.089 0.000 0.970 139 D CA 0.614 54.629 54.000 0.025 0.000 0.889 139 D CB 0.054 40.864 40.800 0.017 0.000 0.912 139 D HN 0.518 nan 8.370 nan 0.000 0.524 140 N N -0.146 118.587 118.700 0.055 0.000 2.463 140 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 140 N C 0.147 175.820 175.510 0.270 0.000 1.078 140 N CA 0.148 53.264 53.050 0.110 0.000 0.902 140 N CB 0.646 39.187 38.487 0.090 0.000 0.970 140 N HN 0.031 nan 8.380 nan 0.000 0.451 141 V N 2.224 122.220 119.914 0.138 0.000 2.432 141 V HA 0.039 4.159 4.120 -0.000 0.000 0.275 141 V C 0.606 176.693 176.094 -0.012 0.000 1.043 141 V CA -0.855 61.491 62.300 0.078 0.000 0.925 141 V CB 1.084 32.895 31.823 -0.021 0.000 0.985 141 V HN 0.303 nan 8.190 nan 0.000 0.466 142 H N 3.582 122.453 119.070 -0.332 0.000 2.897 142 H HA 0.110 4.666 4.556 -0.000 0.000 0.347 142 H C 1.304 176.424 175.328 -0.346 0.000 1.068 142 H CA 0.502 56.189 56.048 -0.600 0.000 1.426 142 H CB 1.641 30.700 29.762 -1.173 0.000 1.410 142 H HN 0.789 nan 8.280 nan 0.000 0.597 143 A N 4.862 127.349 122.820 -0.555 0.000 1.927 143 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 143 A C 2.105 179.612 177.584 -0.127 0.000 1.185 143 A CA 1.867 53.746 52.037 -0.263 0.000 0.639 143 A CB -0.297 18.532 19.000 -0.284 0.000 0.820 143 A HN 0.807 nan 8.150 nan 0.000 0.451 144 N N -0.073 118.667 118.700 0.067 0.000 2.289 144 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 144 N C 1.755 176.987 175.510 -0.463 0.000 1.016 144 N CA 1.498 54.394 53.050 -0.257 0.000 0.872 144 N CB -0.291 37.882 38.487 -0.524 0.000 0.973 144 N HN 0.488 nan 8.380 nan 0.000 0.433 145 S N 0.211 115.795 115.700 -0.194 0.000 2.441 145 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 145 S C 1.805 176.420 174.600 0.025 0.000 1.043 145 S CA 0.048 58.219 58.200 -0.049 0.000 0.948 145 S CB 0.371 63.644 63.200 0.122 0.000 0.810 145 S HN 0.253 nan 8.310 nan 0.000 0.504 146 R N 1.584 122.072 120.500 -0.020 0.000 2.159 146 R HA 0.002 4.342 4.340 -0.000 0.000 0.237 146 R C 2.379 178.695 176.300 0.028 0.000 1.131 146 R CA 1.142 57.275 56.100 0.055 0.000 0.982 146 R CB -0.410 29.874 30.300 -0.027 0.000 0.868 146 R HN 0.379 nan 8.270 nan 0.000 0.453 147 A N 0.381 123.082 122.820 -0.198 0.000 1.940 147 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 147 A C 1.528 178.932 177.584 -0.301 0.000 1.176 147 A CA 1.233 53.127 52.037 -0.238 0.000 0.631 147 A CB -0.667 18.142 19.000 -0.319 0.000 0.814 147 A HN 0.321 nan 8.150 nan 0.000 0.446 148 Y N -1.373 118.660 120.300 -0.445 0.000 2.384 148 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 148 Y C 1.353 176.943 175.900 -0.517 0.000 1.152 148 Y CA 1.023 58.766 58.100 -0.596 0.000 1.258 148 Y CB -0.682 37.225 38.460 -0.921 0.000 0.979 148 Y HN 0.392 nan 8.280 nan 0.000 0.549 149 F N -1.402 118.572 119.950 0.041 0.000 2.661 149 F HA 0.302 4.829 4.527 0.000 0.000 0.306 149 F C -0.051 175.771 175.800 0.037 0.000 1.094 149 F CA -0.335 57.665 58.000 0.001 0.000 1.254 149 F CB 0.157 39.089 39.000 -0.114 0.000 1.040 149 F HN -0.263 nan 8.300 nan 0.000 0.562 150 L N -0.010 121.318 121.223 0.175 0.000 2.305 150 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 150 L C 1.315 178.262 176.870 0.129 0.000 1.013 150 L CA -0.634 54.286 54.840 0.132 0.000 0.819 150 L CB 1.681 43.798 42.059 0.097 0.000 1.227 150 L HN 0.082 nan 8.230 nan 0.000 0.417 151 A N 2.344 125.228 122.820 0.107 0.000 1.978 151 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 151 A C 1.905 179.527 177.584 0.063 0.000 1.170 151 A CA 1.572 53.659 52.037 0.084 0.000 0.636 151 A CB -0.270 18.772 19.000 0.069 0.000 0.810 151 A HN 0.871 nan 8.150 nan 0.000 0.448 152 E N -0.596 119.640 120.200 0.060 0.000 2.204 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 152 E C 1.473 178.102 176.600 0.048 0.000 0.989 152 E CA 0.788 57.213 56.400 0.042 0.000 0.824 152 E CB 0.013 29.735 29.700 0.036 0.000 0.756 152 E HN 0.382 nan 8.360 nan 0.000 0.477 153 K N 0.373 120.828 120.400 0.091 0.000 2.361 153 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 153 K C 1.816 178.489 176.600 0.123 0.000 1.039 153 K CA 0.301 56.673 56.287 0.141 0.000 1.001 153 K CB 0.144 32.773 32.500 0.215 0.000 0.795 153 K HN 0.075 nan 8.250 nan 0.000 0.495 154 R N 0.573 121.128 120.500 0.092 0.000 2.193 154 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 154 R C 0.323 176.532 176.300 -0.152 0.000 1.055 154 R CA 0.365 56.435 56.100 -0.049 0.000 0.995 154 R CB -0.243 30.056 30.300 -0.001 0.000 0.893 154 R HN -0.027 nan 8.270 nan 0.000 0.459 155 T N 0.703 115.210 114.554 -0.078 0.000 2.871 155 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 155 T C 1.093 175.722 174.700 -0.119 0.000 0.998 155 T CA 1.146 63.198 62.100 -0.081 0.000 1.162 155 T CB 0.900 69.745 68.868 -0.039 0.000 0.947 155 T HN 0.603 nan 8.240 nan 0.000 0.536 156 G N 2.470 111.194 108.800 -0.127 0.000 2.159 156 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 156 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 156 G C 0.205 174.980 174.900 -0.209 0.000 0.977 156 G CA -0.108 44.912 45.100 -0.133 0.000 0.652 156 G HN 0.762 nan 8.290 nan 0.000 0.531 157 V N 2.240 121.962 119.914 -0.321 0.000 2.432 157 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 157 V C -1.520 174.360 176.094 -0.356 0.000 1.046 157 V CA -1.421 60.578 62.300 -0.501 0.000 0.945 157 V CB 1.367 32.602 31.823 -0.981 0.000 0.992 157 V HN 0.115 nan 8.190 nan 0.000 0.471 158 P HA 0.226 nan 4.420 nan 0.000 0.262 158 P C 0.909 178.153 177.300 -0.093 0.000 1.199 158 P CA 1.184 64.207 63.100 -0.128 0.000 0.763 158 P CB 0.473 32.133 31.700 -0.066 0.000 0.790 159 G N 1.903 110.686 108.800 -0.028 0.000 2.195 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.224 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.224 159 G C -0.142 174.715 174.900 -0.072 0.000 0.990 159 G CA -0.397 44.748 45.100 0.074 0.000 0.639 159 G HN 0.451 nan 8.290 nan 0.000 0.514 160 L N 0.000 121.119 121.223 -0.174 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 160 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502