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 1f5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALTSNASGTF DGYYYELWKD TGNTTMTVYT QGRFSCQWSN INNALFRTGK DATA SEQUENCE KYNQNWQSLG TIRITYSATY NPNGNSYLCI YGWSTNPLVE FYIVESWGNW DATA SEQUENCE RPPGATSLGQ VTIDGGTYDI YRTTRVNQPS IVGTATFDQY WSVRTSKRTS DATA SEQUENCE GTVTVTDHFR AWANRGLNLG TIDQITLCVE GYQSSGSANI TQNTFSQSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 2 L N 1.055 122.233 121.223 -0.075 0.000 2.326 2 L HA 0.580 4.917 4.340 -0.005 0.000 0.278 2 L C 1.290 178.177 176.870 0.029 0.000 1.092 2 L CA 0.357 55.184 54.840 -0.021 0.000 0.810 2 L CB 1.457 43.511 42.059 -0.009 0.000 1.153 2 L HN 1.056 nan 8.230 nan 0.000 0.439 3 T N -3.483 111.089 114.554 0.029 0.000 3.041 3 T HA 0.221 4.568 4.350 -0.005 0.000 0.276 3 T C 0.525 175.239 174.700 0.024 0.000 0.948 3 T CA -0.206 61.920 62.100 0.044 0.000 0.885 3 T CB 0.497 69.379 68.868 0.024 0.000 1.175 3 T HN 0.397 nan 8.240 nan 0.000 0.529 4 S N 1.620 117.324 115.700 0.005 0.000 2.671 4 S HA 0.575 5.041 4.470 -0.005 0.000 0.299 4 S C -0.802 173.777 174.600 -0.034 0.000 1.116 4 S CA -0.870 57.312 58.200 -0.030 0.000 0.912 4 S CB 1.155 64.338 63.200 -0.028 0.000 1.130 4 S HN 0.295 nan 8.310 nan 0.000 0.501 5 N N 1.763 120.415 118.700 -0.080 0.000 2.294 5 N HA 0.365 5.101 4.740 -0.005 0.000 0.263 5 N C -0.399 175.117 175.510 0.010 0.000 1.281 5 N CA 0.450 53.465 53.050 -0.059 0.000 0.846 5 N CB 0.176 38.609 38.487 -0.089 0.000 1.061 5 N HN 0.777 nan 8.380 nan 0.000 0.478 6 A N 0.868 123.715 122.820 0.045 0.000 2.605 6 A HA 0.718 5.035 4.320 -0.005 0.000 0.294 6 A C -0.816 176.797 177.584 0.048 0.000 1.062 6 A CA -0.672 51.404 52.037 0.064 0.000 0.682 6 A CB 0.984 20.042 19.000 0.097 0.000 1.278 6 A HN 0.677 nan 8.150 nan 0.000 0.410 7 S N -0.419 115.252 115.700 -0.048 0.000 2.596 7 S HA 0.999 5.466 4.470 -0.005 0.000 0.270 7 S C -0.086 174.151 174.600 -0.604 0.000 1.155 7 S CA 0.035 58.013 58.200 -0.370 0.000 0.827 7 S CB 1.322 64.421 63.200 -0.167 0.000 1.130 7 S HN 2.727 nan 8.310 nan 0.000 0.467 8 G N -0.003 108.063 108.800 -1.223 0.000 2.360 8 G HA2 0.528 4.485 3.960 -0.005 0.000 0.276 8 G HA3 0.528 4.485 3.960 -0.005 0.000 0.276 8 G C -1.596 172.870 174.900 -0.723 0.000 1.256 8 G CA -0.219 44.412 45.100 -0.781 0.000 0.890 8 G HN 1.054 nan 8.290 nan 0.000 0.486 9 T N 0.082 114.575 114.554 -0.101 0.000 2.912 9 T HA 0.654 5.001 4.350 -0.005 0.000 0.299 9 T C -1.893 173.089 174.700 0.469 0.000 1.052 9 T CA -0.190 62.021 62.100 0.185 0.000 0.996 9 T CB 1.949 70.899 68.868 0.137 0.000 1.070 9 T HN 0.879 nan 8.240 nan 0.000 0.465 10 F N 2.495 122.637 119.950 0.320 0.000 2.588 10 F HA 0.469 4.993 4.527 -0.005 0.000 0.318 10 F C 0.026 175.956 175.800 0.216 0.000 1.155 10 F CA -1.004 57.135 58.000 0.232 0.000 0.967 10 F CB 1.535 40.633 39.000 0.163 0.000 1.236 10 F HN 0.722 nan 8.300 nan 0.000 0.455 11 D N 4.230 124.324 120.400 -0.510 0.000 2.837 11 D HA -0.147 4.490 4.640 -0.005 0.000 0.230 11 D C 1.044 177.372 176.300 0.045 0.000 1.152 11 D CA 2.329 56.127 54.000 -0.336 0.000 0.736 11 D CB -1.051 39.489 40.800 -0.432 0.000 1.084 11 D HN 1.571 nan 8.370 nan 0.000 0.429 12 G N -2.136 106.702 108.800 0.063 0.000 2.176 12 G HA2 -0.330 3.626 3.960 -0.005 0.000 0.253 12 G HA3 -0.330 3.626 3.960 -0.005 0.000 0.253 12 G C 0.014 174.927 174.900 0.021 0.000 0.979 12 G CA 0.314 45.437 45.100 0.039 0.000 0.641 12 G HN 0.469 nan 8.290 nan 0.000 0.530 13 Y N -0.519 119.812 120.300 0.052 0.000 2.409 13 Y HA 0.628 5.174 4.550 -0.006 0.000 0.339 13 Y C 0.327 176.328 175.900 0.169 0.000 1.033 13 Y CA -1.617 56.536 58.100 0.089 0.000 1.094 13 Y CB 1.087 39.635 38.460 0.147 0.000 1.210 13 Y HN 0.226 nan 8.280 nan 0.000 0.456 14 Y N 4.853 125.235 120.300 0.137 0.000 2.309 14 Y HA 0.383 4.929 4.550 -0.006 0.000 0.327 14 Y C -1.064 174.931 175.900 0.158 0.000 1.172 14 Y CA -1.004 57.126 58.100 0.049 0.000 1.280 14 Y CB 0.252 38.697 38.460 -0.025 0.000 1.234 14 Y HN 0.505 nan 8.280 nan 0.000 0.512 15 Y N 2.266 122.140 120.300 -0.710 0.000 2.553 15 Y HA 0.756 5.302 4.550 -0.006 0.000 0.347 15 Y C -1.507 173.936 175.900 -0.761 0.000 1.019 15 Y CA -1.670 56.104 58.100 -0.544 0.000 1.032 15 Y CB 1.605 39.922 38.460 -0.238 0.000 1.284 15 Y HN 0.697 nan 8.280 nan 0.000 0.466 16 E N 3.073 123.134 120.200 -0.232 0.000 2.354 16 E HA 0.489 4.836 4.350 -0.005 0.000 0.283 16 E C -2.440 174.161 176.600 0.001 0.000 0.938 16 E CA -0.862 55.456 56.400 -0.136 0.000 0.777 16 E CB 2.499 32.113 29.700 -0.144 0.000 1.222 16 E HN 0.953 nan 8.360 nan 0.000 0.423 17 L N 5.146 126.403 121.223 0.057 0.000 2.333 17 L HA 0.701 5.038 4.340 -0.005 0.000 0.280 17 L C -1.718 175.163 176.870 0.018 0.000 1.004 17 L CA -0.569 54.283 54.840 0.021 0.000 0.820 17 L CB 0.832 42.953 42.059 0.104 0.000 1.247 17 L HN 0.732 nan 8.230 nan 0.000 0.416 18 W N 7.068 128.215 121.300 -0.254 0.000 2.998 18 W HA 0.598 5.252 4.660 -0.010 0.000 0.335 18 W C -1.504 174.873 176.519 -0.237 0.000 1.110 18 W CA -0.519 56.715 57.345 -0.184 0.000 1.230 18 W CB 1.520 30.903 29.460 -0.129 0.000 1.405 18 W HN 0.501 nan 8.180 nan 0.000 0.493 19 K N 2.901 122.548 120.400 -1.255 0.000 2.568 19 K HA 0.381 4.698 4.320 -0.005 0.000 0.273 19 K C -0.560 175.246 176.600 -1.324 0.000 0.951 19 K CA -0.602 55.030 56.287 -1.091 0.000 0.854 19 K CB 2.179 34.372 32.500 -0.512 0.000 1.424 19 K HN 0.320 nan 8.250 nan 0.000 0.427 20 D N 0.174 120.051 120.400 -0.872 0.000 2.269 20 D HA 0.049 4.686 4.640 -0.005 0.000 0.220 20 D C -0.147 175.984 176.300 -0.282 0.000 0.962 20 D CA 0.820 54.524 54.000 -0.494 0.000 0.884 20 D CB 0.179 40.879 40.800 -0.166 0.000 1.023 20 D HN 0.509 nan 8.370 nan 0.000 0.484 21 T N -1.334 113.091 114.554 -0.215 0.000 2.932 21 T HA 0.655 5.002 4.350 -0.005 0.000 0.318 21 T C -0.268 174.374 174.700 -0.097 0.000 1.265 21 T CA -0.266 61.755 62.100 -0.132 0.000 1.036 21 T CB 2.162 70.980 68.868 -0.083 0.000 1.209 21 T HN 0.549 nan 8.240 nan 0.000 0.484 22 G N 1.946 110.710 108.800 -0.059 0.000 2.354 22 G HA2 0.067 4.024 3.960 -0.005 0.000 0.582 22 G HA3 0.067 4.024 3.960 -0.005 0.000 0.582 22 G C -1.994 172.916 174.900 0.016 0.000 1.316 22 G CA -1.119 43.974 45.100 -0.011 0.000 0.995 22 G HN 0.708 nan 8.290 nan 0.000 0.573 23 N N 1.326 120.064 118.700 0.063 0.000 2.426 23 N HA 0.615 5.351 4.740 -0.005 0.000 0.257 23 N C -0.093 175.518 175.510 0.168 0.000 1.002 23 N CA 0.459 53.558 53.050 0.081 0.000 0.942 23 N CB 1.542 40.064 38.487 0.059 0.000 1.112 23 N HN 1.008 nan 8.380 nan 0.000 0.499 24 T N -1.640 113.020 114.554 0.175 0.000 2.912 24 T HA 0.566 4.912 4.350 -0.005 0.000 0.299 24 T C -0.372 174.476 174.700 0.247 0.000 1.052 24 T CA -0.759 61.536 62.100 0.326 0.000 0.996 24 T CB 2.281 71.365 68.868 0.359 0.000 1.070 24 T HN 0.235 nan 8.240 nan 0.000 0.465 25 T N 2.431 117.127 114.554 0.236 0.000 2.952 25 T HA 0.680 5.027 4.350 -0.005 0.000 0.305 25 T C -1.441 173.275 174.700 0.026 0.000 1.064 25 T CA -0.748 61.416 62.100 0.107 0.000 1.008 25 T CB 1.450 70.340 68.868 0.037 0.000 1.078 25 T HN 0.927 nan 8.240 nan 0.000 0.459 26 M N 3.448 123.065 119.600 0.029 0.000 2.378 26 M HA 0.568 5.045 4.480 -0.005 0.000 0.289 26 M C -1.628 174.609 176.300 -0.104 0.000 1.136 26 M CA -0.319 54.970 55.300 -0.020 0.000 0.917 26 M CB 2.315 34.991 32.600 0.126 0.000 1.669 26 M HN 0.605 nan 8.290 nan 0.000 0.461 27 T N 3.466 117.927 114.554 -0.156 0.000 2.841 27 T HA 0.548 4.895 4.350 -0.005 0.000 0.285 27 T C -0.975 173.401 174.700 -0.539 0.000 0.991 27 T CA -0.479 61.395 62.100 -0.376 0.000 0.966 27 T CB 1.649 70.277 68.868 -0.400 0.000 0.962 27 T HN 0.458 nan 8.240 nan 0.000 0.438 28 V N 4.576 124.113 119.914 -0.628 0.000 2.439 28 V HA 0.508 4.625 4.120 -0.005 0.000 0.282 28 V C -0.842 174.902 176.094 -0.584 0.000 1.039 28 V CA -0.579 61.419 62.300 -0.503 0.000 0.913 28 V CB 0.469 31.950 31.823 -0.570 0.000 0.983 28 V HN 0.764 nan 8.190 nan 0.000 0.460 29 Y N 1.172 121.524 120.300 0.087 0.000 2.730 29 Y HA 0.575 5.122 4.550 -0.006 0.000 0.325 29 Y C 1.100 177.206 175.900 0.344 0.000 1.132 29 Y CA -0.938 57.271 58.100 0.181 0.000 1.206 29 Y CB 0.818 39.337 38.460 0.097 0.000 1.390 29 Y HN 0.688 nan 8.280 nan 0.000 0.555 30 T N -1.466 113.367 114.554 0.466 0.000 2.813 30 T HA 0.195 4.541 4.350 -0.005 0.000 0.297 30 T C -0.137 174.597 174.700 0.057 0.000 1.036 30 T CA -0.387 61.828 62.100 0.193 0.000 1.044 30 T CB 0.497 69.424 68.868 0.099 0.000 0.993 30 T HN 0.672 nan 8.240 nan 0.000 0.535 31 Q N -0.037 119.729 119.800 -0.056 0.000 2.481 31 Q HA -0.216 4.120 4.340 -0.005 0.000 0.272 31 Q C 1.108 176.706 176.000 -0.670 0.000 1.157 31 Q CA 0.674 56.374 55.803 -0.173 0.000 0.935 31 Q CB -2.254 26.489 28.738 0.008 0.000 1.338 31 Q HN 1.698 nan 8.270 nan 0.000 0.494 32 G N -0.223 107.937 108.800 -1.066 0.000 2.168 32 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.263 32 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.263 32 G C 0.167 175.054 174.900 -0.020 0.000 0.977 32 G CA 0.633 45.195 45.100 -0.897 0.000 0.659 32 G HN 0.372 nan 8.290 nan 0.000 0.533 33 R N -0.504 120.034 120.500 0.063 0.000 2.582 33 R HA 0.643 4.980 4.340 -0.005 0.000 0.271 33 R C 0.118 176.658 176.300 0.399 0.000 1.078 33 R CA 0.459 56.674 56.100 0.193 0.000 1.127 33 R CB 0.418 30.813 30.300 0.159 0.000 1.038 33 R HN 0.732 nan 8.270 nan 0.000 0.500 34 F N -2.362 117.727 119.950 0.231 0.000 2.703 34 F HA 0.463 4.986 4.527 -0.007 0.000 0.308 34 F C -1.176 174.726 175.800 0.170 0.000 1.126 34 F CA -1.054 57.032 58.000 0.143 0.000 0.959 34 F CB 1.429 40.453 39.000 0.040 0.000 1.297 34 F HN 0.392 nan 8.300 nan 0.000 0.441 35 S N 1.087 116.951 115.700 0.274 0.000 2.568 35 S HA 0.928 5.395 4.470 -0.005 0.000 0.302 35 S C -0.885 173.793 174.600 0.131 0.000 1.082 35 S CA -0.062 58.231 58.200 0.155 0.000 1.009 35 S CB 1.259 64.575 63.200 0.193 0.000 1.069 35 S HN 1.710 nan 8.310 nan 0.000 0.500 36 C N 2.102 121.409 119.300 0.011 0.000 3.285 36 C HA 0.860 5.317 4.460 -0.005 0.000 0.325 36 C C -1.567 173.338 174.990 -0.142 0.000 1.304 36 C CA -0.697 58.158 59.018 -0.271 0.000 1.319 36 C CB 0.528 27.759 27.740 -0.850 0.000 1.640 36 C HN 0.912 nan 8.230 nan 0.000 0.477 37 Q N 0.303 120.014 119.800 -0.148 0.000 2.391 37 Q HA 0.724 5.061 4.340 -0.005 0.000 0.279 37 Q C -1.668 174.478 176.000 0.243 0.000 1.028 37 Q CA -0.249 55.550 55.803 -0.005 0.000 0.836 37 Q CB 2.620 31.312 28.738 -0.077 0.000 1.414 37 Q HN 0.938 nan 8.270 nan 0.000 0.397 38 W N 0.312 121.651 121.300 0.064 0.000 3.118 38 W HA 0.842 5.494 4.660 -0.014 0.000 0.328 38 W C -1.277 175.291 176.519 0.083 0.000 1.239 38 W CA -0.820 56.618 57.345 0.155 0.000 1.176 38 W CB 1.015 30.668 29.460 0.323 0.000 1.433 38 W HN 0.673 nan 8.180 nan 0.000 0.562 39 S N 0.585 116.413 115.700 0.214 0.000 2.552 39 S HA 0.395 4.862 4.470 -0.005 0.000 0.272 39 S C -0.774 173.890 174.600 0.107 0.000 1.150 39 S CA -0.767 57.479 58.200 0.078 0.000 0.849 39 S CB 1.052 64.242 63.200 -0.016 0.000 1.113 39 S HN 1.066 nan 8.310 nan 0.000 0.458 40 N N -0.118 118.621 118.700 0.065 0.000 2.721 40 N HA -0.191 4.546 4.740 -0.005 0.000 0.249 40 N C 0.075 175.606 175.510 0.034 0.000 1.072 40 N CA 1.394 54.464 53.050 0.034 0.000 0.710 40 N CB -1.694 36.802 38.487 0.015 0.000 0.993 40 N HN 0.884 nan 8.380 nan 0.000 0.547 41 I N -5.139 115.473 120.570 0.069 0.000 3.062 41 I HA 0.550 4.716 4.170 -0.005 0.000 0.316 41 I C 1.249 177.322 176.117 -0.075 0.000 1.041 41 I CA -0.875 60.438 61.300 0.022 0.000 1.069 41 I CB 1.523 39.574 38.000 0.085 0.000 1.300 41 I HN -0.057 nan 8.210 nan 0.000 0.518 42 N N 1.252 119.880 118.700 -0.119 0.000 2.638 42 N HA 0.134 4.871 4.740 -0.005 0.000 0.220 42 N C -0.351 175.025 175.510 -0.224 0.000 1.031 42 N CA 0.157 53.071 53.050 -0.228 0.000 1.062 42 N CB 0.451 38.867 38.487 -0.117 0.000 1.406 42 N HN 0.812 nan 8.380 nan 0.000 0.495 43 N N -0.418 118.270 118.700 -0.020 0.000 2.310 43 N HA 0.573 5.310 4.740 -0.005 0.000 0.292 43 N C -2.155 173.374 175.510 0.032 0.000 1.049 43 N CA -0.500 52.639 53.050 0.149 0.000 0.849 43 N CB 1.772 40.507 38.487 0.414 0.000 1.532 43 N HN 0.319 nan 8.380 nan 0.000 0.479 44 A N 2.819 125.605 122.820 -0.057 0.000 2.486 44 A HA 0.724 5.041 4.320 -0.005 0.000 0.300 44 A C -1.835 175.531 177.584 -0.363 0.000 1.048 44 A CA -0.424 51.456 52.037 -0.263 0.000 0.696 44 A CB 1.315 20.070 19.000 -0.407 0.000 1.278 44 A HN 0.492 nan 8.150 nan 0.000 0.405 45 L N 1.349 122.326 121.223 -0.410 0.000 2.408 45 L HA 0.758 5.094 4.340 -0.005 0.000 0.268 45 L C -1.334 175.179 176.870 -0.596 0.000 0.986 45 L CA 0.062 54.666 54.840 -0.392 0.000 0.820 45 L CB 1.740 43.668 42.059 -0.218 0.000 1.303 45 L HN 0.613 nan 8.230 nan 0.000 0.411 46 F N 2.582 122.492 119.950 -0.067 0.000 2.518 46 F HA 0.816 5.339 4.527 -0.006 0.000 0.323 46 F C 0.069 175.707 175.800 -0.270 0.000 1.129 46 F CA -0.675 57.249 58.000 -0.127 0.000 0.920 46 F CB 1.682 40.694 39.000 0.020 0.000 1.160 46 F HN 0.425 nan 8.300 nan 0.000 0.440 47 R N 0.119 120.451 120.500 -0.280 0.000 2.692 47 R HA 0.842 5.178 4.340 -0.005 0.000 0.269 47 R C -1.789 174.367 176.300 -0.239 0.000 1.030 47 R CA -0.988 54.960 56.100 -0.255 0.000 0.882 47 R CB 2.107 32.415 30.300 0.013 0.000 1.250 47 R HN 0.600 nan 8.270 nan 0.000 0.465 48 T N -1.407 113.167 114.554 0.032 0.000 2.916 48 T HA 0.848 5.194 4.350 -0.005 0.000 0.305 48 T C -0.014 174.975 174.700 0.481 0.000 1.119 48 T CA -0.056 62.191 62.100 0.246 0.000 1.008 48 T CB 2.156 71.216 68.868 0.319 0.000 1.129 48 T HN 1.047 nan 8.240 nan 0.000 0.480 49 G N 1.572 110.667 108.800 0.492 0.000 2.512 49 G HA2 0.551 4.507 3.960 -0.005 0.000 0.186 49 G HA3 0.551 4.507 3.960 -0.005 0.000 0.186 49 G C -1.975 172.882 174.900 -0.072 0.000 1.189 49 G CA -0.871 44.454 45.100 0.374 0.000 0.994 49 G HN 0.746 nan 8.290 nan 0.000 0.506 50 K N 0.442 120.733 120.400 -0.182 0.000 2.426 50 K HA 0.540 4.856 4.320 -0.005 0.000 0.251 50 K C -0.857 175.656 176.600 -0.146 0.000 0.941 50 K CA -0.686 55.382 56.287 -0.364 0.000 0.808 50 K CB 2.745 34.777 32.500 -0.780 0.000 1.265 50 K HN 0.466 nan 8.250 nan 0.000 0.432 51 K N 0.948 121.171 120.400 -0.295 0.000 2.098 51 K HA 0.362 4.678 4.320 -0.005 0.000 0.258 51 K C -0.031 176.368 176.600 -0.335 0.000 0.973 51 K CA -0.254 55.923 56.287 -0.184 0.000 0.898 51 K CB 0.899 33.259 32.500 -0.234 0.000 1.057 51 K HN 0.469 nan 8.250 nan 0.000 0.447 52 Y N -0.043 120.247 120.300 -0.016 0.000 2.912 52 Y HA 0.033 4.580 4.550 -0.006 0.000 0.250 52 Y C 0.329 176.232 175.900 0.006 0.000 1.073 52 Y CA -0.269 57.842 58.100 0.018 0.000 1.275 52 Y CB 0.038 38.550 38.460 0.086 0.000 1.470 52 Y HN 0.766 nan 8.280 nan 0.000 0.447 53 N N 1.365 120.172 118.700 0.177 0.000 2.727 53 N HA -0.247 4.490 4.740 -0.005 0.000 0.251 53 N C -0.605 174.963 175.510 0.096 0.000 1.040 53 N CA 0.980 54.082 53.050 0.087 0.000 0.712 53 N CB -0.766 37.735 38.487 0.023 0.000 0.912 53 N HN 0.603 nan 8.380 nan 0.000 0.545 54 Q N -0.056 119.823 119.800 0.133 0.000 2.391 54 Q HA 0.295 4.632 4.340 -0.005 0.000 0.279 54 Q C -1.179 174.876 176.000 0.091 0.000 1.028 54 Q CA -0.896 54.970 55.803 0.104 0.000 0.836 54 Q CB 0.869 29.690 28.738 0.138 0.000 1.414 54 Q HN 0.388 nan 8.270 nan 0.000 0.397 55 N N 2.826 121.554 118.700 0.048 0.000 2.412 55 N HA -0.057 4.679 4.740 -0.005 0.000 0.254 55 N C 1.043 176.561 175.510 0.013 0.000 1.232 55 N CA 0.472 53.540 53.050 0.031 0.000 0.880 55 N CB 0.444 38.906 38.487 -0.043 0.000 1.076 55 N HN 0.800 nan 8.380 nan 0.000 0.458 56 W N 4.236 125.494 121.300 -0.070 0.000 2.392 56 W HA -0.151 4.507 4.660 -0.004 0.000 0.279 56 W C 1.056 177.570 176.519 -0.010 0.000 1.225 56 W CA 0.447 57.747 57.345 -0.075 0.000 1.233 56 W CB -0.625 28.675 29.460 -0.266 0.000 1.122 56 W HN 0.560 nan 8.180 nan 0.000 0.561 57 Q N 2.393 121.536 119.800 -1.095 0.000 2.364 57 Q HA -0.144 4.193 4.340 -0.005 0.000 0.207 57 Q C 2.026 177.758 176.000 -0.448 0.000 0.970 57 Q CA 2.382 57.553 55.803 -1.054 0.000 0.888 57 Q CB -0.457 27.722 28.738 -0.931 0.000 0.951 57 Q HN 0.335 nan 8.270 nan 0.000 0.469 58 S N -2.057 113.490 115.700 -0.255 0.000 2.559 58 S HA 0.187 4.653 4.470 -0.005 0.000 0.226 58 S C 1.263 175.837 174.600 -0.043 0.000 1.000 58 S CA -0.343 57.782 58.200 -0.126 0.000 0.948 58 S CB -0.056 63.093 63.200 -0.087 0.000 0.870 58 S HN 0.364 nan 8.310 nan 0.000 0.497 59 L N 1.447 122.662 121.223 -0.013 0.000 2.376 59 L HA 0.237 4.574 4.340 -0.005 0.000 0.219 59 L C 1.948 178.846 176.870 0.047 0.000 1.133 59 L CA 0.570 55.446 54.840 0.059 0.000 0.816 59 L CB -1.284 40.833 42.059 0.097 0.000 0.933 59 L HN 0.658 nan 8.230 nan 0.000 0.449 60 G N 0.119 108.922 108.800 0.005 0.000 2.531 60 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.274 60 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.274 60 G C 0.011 174.916 174.900 0.008 0.000 1.159 60 G CA 0.001 45.102 45.100 0.001 0.000 0.969 60 G HN 0.150 nan 8.290 nan 0.000 0.554 61 T N 1.213 115.773 114.554 0.010 0.000 2.770 61 T HA 0.639 4.985 4.350 -0.005 0.000 0.283 61 T C 0.092 174.796 174.700 0.007 0.000 0.988 61 T CA -0.107 61.989 62.100 -0.006 0.000 0.957 61 T CB 1.065 69.926 68.868 -0.012 0.000 0.930 61 T HN 0.566 nan 8.240 nan 0.000 0.443 62 I N 3.897 124.450 120.570 -0.028 0.000 2.382 62 I HA 0.453 4.619 4.170 -0.005 0.000 0.286 62 I C 0.192 176.263 176.117 -0.076 0.000 1.002 62 I CA -0.750 60.544 61.300 -0.011 0.000 1.135 62 I CB 1.399 39.391 38.000 -0.014 0.000 1.288 62 I HN 0.319 nan 8.210 nan 0.000 0.448 63 R N 6.625 127.099 120.500 -0.044 0.000 2.599 63 R HA 0.701 5.038 4.340 -0.005 0.000 0.295 63 R C -1.046 175.183 176.300 -0.118 0.000 0.963 63 R CA -0.781 55.276 56.100 -0.071 0.000 0.883 63 R CB 2.675 32.961 30.300 -0.023 0.000 1.171 63 R HN 0.527 nan 8.270 nan 0.000 0.450 64 I N 1.969 122.445 120.570 -0.158 0.000 2.382 64 I HA 0.223 4.390 4.170 -0.005 0.000 0.286 64 I C -0.338 175.801 176.117 0.037 0.000 1.002 64 I CA -0.458 60.713 61.300 -0.214 0.000 1.135 64 I CB 2.270 40.026 38.000 -0.407 0.000 1.288 64 I HN 0.471 nan 8.210 nan 0.000 0.448 65 T N 6.309 120.911 114.554 0.079 0.000 2.743 65 T HA 0.449 4.796 4.350 -0.005 0.000 0.292 65 T C -0.705 174.096 174.700 0.168 0.000 0.972 65 T CA -0.286 61.879 62.100 0.107 0.000 0.967 65 T CB 0.207 69.110 68.868 0.058 0.000 0.926 65 T HN 0.423 nan 8.240 nan 0.000 0.459 66 Y N 0.389 120.712 120.300 0.039 0.000 2.633 66 Y HA 0.873 5.420 4.550 -0.005 0.000 0.339 66 Y C -0.576 175.349 175.900 0.043 0.000 1.045 66 Y CA -1.554 56.580 58.100 0.057 0.000 1.098 66 Y CB 1.300 39.800 38.460 0.066 0.000 1.296 66 Y HN 0.414 nan 8.280 nan 0.000 0.494 67 S N 0.598 116.294 115.700 -0.007 0.000 2.543 67 S HA 0.893 5.360 4.470 -0.005 0.000 0.271 67 S C -1.419 173.226 174.600 0.075 0.000 1.148 67 S CA -0.371 57.779 58.200 -0.082 0.000 0.914 67 S CB 1.478 64.637 63.200 -0.068 0.000 1.096 67 S HN 1.201 nan 8.310 nan 0.000 0.471 68 A N 1.604 124.478 122.820 0.090 0.000 2.574 68 A HA 0.791 5.107 4.320 -0.005 0.000 0.297 68 A C -0.735 176.916 177.584 0.112 0.000 1.062 68 A CA -0.726 51.375 52.037 0.107 0.000 0.686 68 A CB 1.415 20.514 19.000 0.165 0.000 1.285 68 A HN 0.534 nan 8.150 nan 0.000 0.403 69 T N 2.280 116.890 114.554 0.093 0.000 2.762 69 T HA 0.436 4.782 4.350 -0.005 0.000 0.303 69 T C -1.294 173.521 174.700 0.192 0.000 0.977 69 T CA 0.411 62.570 62.100 0.099 0.000 0.961 69 T CB -0.297 68.595 68.868 0.041 0.000 0.944 69 T HN 0.464 nan 8.240 nan 0.000 0.481 70 Y N 4.213 124.551 120.300 0.063 0.000 2.345 70 Y HA 0.413 4.959 4.550 -0.007 0.000 0.331 70 Y C -0.349 175.604 175.900 0.087 0.000 0.959 70 Y CA -1.589 56.576 58.100 0.108 0.000 1.204 70 Y CB 0.726 39.271 38.460 0.141 0.000 1.135 70 Y HN 0.483 nan 8.280 nan 0.000 0.477 71 N N 8.813 127.392 118.700 -0.201 0.000 2.813 71 N HA 0.207 4.944 4.740 -0.005 0.000 0.282 71 N C -3.123 172.188 175.510 -0.331 0.000 1.748 71 N CA -1.107 51.787 53.050 -0.260 0.000 0.860 71 N CB 1.460 39.862 38.487 -0.141 0.000 1.204 71 N HN 0.441 nan 8.380 nan 0.000 0.490 72 P HA 0.251 nan 4.420 nan 0.000 0.277 72 P C -0.040 177.181 177.300 -0.132 0.000 1.240 72 P CA -0.234 62.751 63.100 -0.190 0.000 0.798 72 P CB 1.461 33.111 31.700 -0.084 0.000 0.979 73 N N 0.133 118.777 118.700 -0.093 0.000 2.187 73 N HA 0.226 4.963 4.740 -0.005 0.000 0.212 73 N C 0.871 176.400 175.510 0.032 0.000 1.152 73 N CA 0.157 53.171 53.050 -0.062 0.000 0.872 73 N CB 1.113 39.527 38.487 -0.122 0.000 1.025 73 N HN 0.619 nan 8.380 nan 0.000 0.514 74 G N 0.082 108.954 108.800 0.121 0.000 2.500 74 G HA2 0.011 3.968 3.960 -0.005 0.000 0.299 74 G HA3 0.011 3.968 3.960 -0.005 0.000 0.299 74 G C -1.269 173.798 174.900 0.278 0.000 1.242 74 G CA -0.617 44.591 45.100 0.180 0.000 0.859 74 G HN 0.012 nan 8.290 nan 0.000 0.481 75 N N 0.752 119.625 118.700 0.289 0.000 2.365 75 N HA 0.358 5.095 4.740 -0.005 0.000 0.265 75 N C -0.252 175.442 175.510 0.306 0.000 1.288 75 N CA 1.281 54.532 53.050 0.336 0.000 0.869 75 N CB 0.619 39.293 38.487 0.311 0.000 1.071 75 N HN 0.811 nan 8.380 nan 0.000 0.480 76 S N 2.834 118.719 115.700 0.309 0.000 2.595 76 S HA 0.569 5.036 4.470 -0.005 0.000 0.270 76 S C -2.136 172.727 174.600 0.438 0.000 1.145 76 S CA -0.689 57.657 58.200 0.245 0.000 0.825 76 S CB 0.239 63.756 63.200 0.528 0.000 1.107 76 S HN 0.339 nan 8.310 nan 0.000 0.461 77 Y N 0.990 121.590 120.300 0.500 0.000 2.545 77 Y HA 0.778 5.326 4.550 -0.004 0.000 0.348 77 Y C -0.649 175.391 175.900 0.232 0.000 1.002 77 Y CA -1.286 57.072 58.100 0.431 0.000 1.039 77 Y CB 1.457 40.137 38.460 0.367 0.000 1.271 77 Y HN 0.613 nan 8.280 nan 0.000 0.467 78 L N 4.389 125.695 121.223 0.138 0.000 2.319 78 L HA 0.886 5.223 4.340 -0.005 0.000 0.281 78 L C -0.666 176.237 176.870 0.054 0.000 1.005 78 L CA -0.695 54.030 54.840 -0.192 0.000 0.828 78 L CB 0.483 42.084 42.059 -0.765 0.000 1.227 78 L HN 0.920 nan 8.230 nan 0.000 0.415 79 C N 3.220 122.584 119.300 0.106 0.000 3.320 79 C HA 0.651 5.108 4.460 -0.005 0.000 0.335 79 C C -0.733 174.309 174.990 0.086 0.000 1.430 79 C CA -1.121 57.978 59.018 0.134 0.000 1.271 79 C CB 0.793 28.736 27.740 0.338 0.000 1.609 79 C HN 0.650 nan 8.230 nan 0.000 0.457 80 I N 2.052 122.663 120.570 0.068 0.000 2.396 80 I HA 0.485 4.652 4.170 -0.005 0.000 0.292 80 I C -0.415 175.797 176.117 0.158 0.000 0.999 80 I CA 0.261 61.608 61.300 0.079 0.000 1.310 80 I CB 0.765 38.763 38.000 -0.004 0.000 1.404 80 I HN 0.917 nan 8.210 nan 0.000 0.496 81 Y N 4.629 124.907 120.300 -0.037 0.000 2.504 81 Y HA 0.744 5.290 4.550 -0.006 0.000 0.344 81 Y C -0.306 175.368 175.900 -0.377 0.000 1.023 81 Y CA -0.485 57.417 58.100 -0.332 0.000 1.020 81 Y CB 2.088 40.314 38.460 -0.389 0.000 1.282 81 Y HN 0.696 nan 8.280 nan 0.000 0.454 82 G N 2.204 110.040 108.800 -1.607 0.000 2.554 82 G HA2 0.459 4.416 3.960 -0.005 0.000 0.306 82 G HA3 0.459 4.416 3.960 -0.005 0.000 0.306 82 G C -2.563 171.074 174.900 -2.105 0.000 1.320 82 G CA -0.895 43.340 45.100 -1.441 0.000 0.800 82 G HN 0.585 nan 8.290 nan 0.000 0.481 83 W N -0.532 120.136 121.300 -1.055 0.000 2.950 83 W HA 0.747 5.403 4.660 -0.008 0.000 0.340 83 W C 0.162 176.571 176.519 -0.184 0.000 1.139 83 W CA -0.594 56.344 57.345 -0.678 0.000 1.188 83 W CB 2.588 31.738 29.460 -0.518 0.000 1.426 83 W HN 0.664 nan 8.180 nan 0.000 0.531 84 S N 0.700 116.469 115.700 0.114 0.000 2.568 84 S HA 0.859 5.326 4.470 -0.005 0.000 0.293 84 S C -0.673 173.957 174.600 0.050 0.000 1.089 84 S CA -0.428 57.827 58.200 0.092 0.000 0.945 84 S CB 1.112 64.325 63.200 0.021 0.000 1.077 84 S HN 0.447 nan 8.310 nan 0.000 0.485 85 T N 0.413 114.985 114.554 0.030 0.000 2.907 85 T HA 0.537 4.884 4.350 -0.005 0.000 0.292 85 T C -0.154 174.557 174.700 0.018 0.000 1.043 85 T CA -0.775 61.329 62.100 0.008 0.000 1.003 85 T CB 0.874 69.732 68.868 -0.016 0.000 1.084 85 T HN 0.933 nan 8.240 nan 0.000 0.483 86 N N 2.082 120.791 118.700 0.016 0.000 2.642 86 N HA -0.114 4.622 4.740 -0.005 0.000 0.269 86 N C -2.388 173.148 175.510 0.042 0.000 1.073 86 N CA -0.231 52.835 53.050 0.027 0.000 0.748 86 N CB -0.140 38.361 38.487 0.025 0.000 0.894 86 N HN 0.600 nan 8.380 nan 0.000 0.548 87 P HA 0.136 nan 4.420 nan 0.000 0.279 87 P C -0.389 176.915 177.300 0.007 0.000 1.252 87 P CA -0.675 62.443 63.100 0.030 0.000 0.811 87 P CB 1.030 32.756 31.700 0.044 0.000 1.035 88 L N 2.716 123.950 121.223 0.019 0.000 2.369 88 L HA 0.271 4.608 4.340 -0.005 0.000 0.279 88 L C -0.814 176.042 176.870 -0.024 0.000 1.108 88 L CA 0.154 55.004 54.840 0.016 0.000 0.852 88 L CB -0.192 41.889 42.059 0.036 0.000 1.169 88 L HN 0.074 nan 8.230 nan 0.000 0.452 89 V N 4.919 124.752 119.914 -0.135 0.000 2.808 89 V HA 0.399 4.515 4.120 -0.005 0.000 0.308 89 V C -0.553 175.108 176.094 -0.722 0.000 1.099 89 V CA -0.843 61.218 62.300 -0.398 0.000 0.920 89 V CB 1.945 33.394 31.823 -0.623 0.000 1.014 89 V HN 0.733 nan 8.190 nan 0.000 0.425 90 E N 4.047 123.602 120.200 -1.074 0.000 2.156 90 E HA 0.633 4.979 4.350 -0.005 0.000 0.279 90 E C -1.549 174.351 176.600 -1.166 0.000 0.965 90 E CA -0.521 54.784 56.400 -1.824 0.000 0.789 90 E CB 1.203 29.806 29.700 -1.828 0.000 1.098 90 E HN 0.554 nan 8.360 nan 0.000 0.397 91 F N 2.393 121.653 119.950 -1.151 0.000 2.561 91 F HA 0.638 5.162 4.527 -0.005 0.000 0.321 91 F C -1.661 173.697 175.800 -0.738 0.000 1.065 91 F CA -1.107 56.418 58.000 -0.792 0.000 0.934 91 F CB 0.779 39.532 39.000 -0.412 0.000 1.215 91 F HN 0.234 nan 8.300 nan 0.000 0.471 92 Y N 1.724 121.860 120.300 -0.273 0.000 2.512 92 Y HA 0.699 5.246 4.550 -0.004 0.000 0.348 92 Y C -0.633 175.384 175.900 0.194 0.000 0.990 92 Y CA -1.303 56.719 58.100 -0.130 0.000 1.033 92 Y CB 2.444 40.589 38.460 -0.524 0.000 1.259 92 Y HN 0.581 nan 8.280 nan 0.000 0.461 93 I N 3.416 124.181 120.570 0.325 0.000 2.563 93 I HA 0.259 4.426 4.170 -0.005 0.000 0.276 93 I C -1.185 175.063 176.117 0.217 0.000 1.074 93 I CA -0.652 60.739 61.300 0.151 0.000 1.124 93 I CB 1.089 38.953 38.000 -0.227 0.000 1.225 93 I HN 0.250 nan 8.210 nan 0.000 0.482 94 V N 6.255 126.366 119.914 0.328 0.000 2.427 94 V HA 0.140 4.257 4.120 -0.005 0.000 0.268 94 V C 1.097 177.417 176.094 0.376 0.000 1.046 94 V CA -0.047 62.444 62.300 0.318 0.000 0.970 94 V CB 0.933 32.893 31.823 0.229 0.000 1.001 94 V HN 0.649 nan 8.190 nan 0.000 0.476 95 E N 2.112 122.486 120.200 0.290 0.000 2.127 95 E HA 0.117 4.463 4.350 -0.005 0.000 0.191 95 E C 0.811 177.563 176.600 0.254 0.000 0.964 95 E CA 0.490 57.053 56.400 0.272 0.000 0.832 95 E CB 0.751 30.551 29.700 0.167 0.000 0.790 95 E HN 0.610 nan 8.360 nan 0.000 0.465 96 S N -1.125 114.716 115.700 0.235 0.000 2.638 96 S HA 0.588 5.055 4.470 -0.005 0.000 0.274 96 S C -1.943 172.933 174.600 0.460 0.000 1.157 96 S CA -0.811 57.462 58.200 0.122 0.000 0.826 96 S CB 0.863 64.071 63.200 0.013 0.000 1.139 96 S HN 0.219 nan 8.310 nan 0.000 0.474 97 W N -0.040 121.501 121.300 0.402 0.000 2.874 97 W HA 0.793 5.449 4.660 -0.008 0.000 0.403 97 W C 0.177 176.977 176.519 0.469 0.000 1.144 97 W CA -0.422 57.227 57.345 0.505 0.000 1.175 97 W CB -0.045 29.633 29.460 0.363 0.000 1.483 97 W HN 0.816 nan 8.180 nan 0.000 0.591 98 G N 0.468 109.671 108.800 0.671 0.000 3.287 98 G HA2 0.061 4.018 3.960 -0.005 0.000 0.172 98 G HA3 0.061 4.018 3.960 -0.005 0.000 0.172 98 G C 0.670 175.833 174.900 0.439 0.000 1.922 98 G CA 0.364 45.708 45.100 0.406 0.000 0.952 98 G HN 0.727 nan 8.290 nan 0.000 0.520 99 N N -1.079 117.873 118.700 0.419 0.000 2.463 99 N HA 0.006 4.742 4.740 -0.005 0.000 0.181 99 N C -0.108 175.711 175.510 0.514 0.000 1.078 99 N CA 0.195 53.476 53.050 0.384 0.000 0.902 99 N CB 0.360 39.009 38.487 0.271 0.000 0.970 99 N HN 0.404 nan 8.380 nan 0.000 0.451 100 W N 2.022 123.534 121.300 0.353 0.000 2.619 100 W HA 0.435 5.110 4.660 0.025 0.000 0.327 100 W C -0.598 175.883 176.519 -0.064 0.000 1.027 100 W CA -1.190 56.255 57.345 0.166 0.000 1.233 100 W CB 1.057 30.575 29.460 0.097 0.000 1.370 100 W HN -0.233 nan 8.180 nan 0.000 0.453 101 R N 8.032 127.956 120.500 -0.960 0.000 2.296 101 R HA 0.246 4.583 4.340 -0.005 0.000 0.323 101 R C -1.951 173.200 176.300 -1.914 0.000 1.067 101 R CA -1.163 53.880 56.100 -1.762 0.000 0.946 101 R CB 0.635 30.084 30.300 -1.418 0.000 0.991 101 R HN 0.248 nan 8.270 nan 0.000 0.448 102 P HA 0.120 nan 4.420 nan 0.000 0.274 102 P C -2.504 173.806 177.300 -1.651 0.000 1.256 102 P CA -1.125 60.859 63.100 -1.859 0.000 0.795 102 P CB 0.974 31.808 31.700 -1.442 0.000 1.038 103 P HA 0.161 nan 4.420 nan 0.000 0.290 103 P C 0.392 177.295 177.300 -0.662 0.000 1.519 103 P CA 0.059 62.260 63.100 -1.498 0.000 1.189 103 P CB 0.076 30.306 31.700 -2.450 0.000 1.569 104 G N 0.206 108.672 108.800 -0.556 0.000 2.326 104 G HA2 0.047 4.004 3.960 -0.005 0.000 0.286 104 G HA3 0.047 4.004 3.960 -0.005 0.000 0.286 104 G C 0.062 174.849 174.900 -0.187 0.000 1.096 104 G CA -0.047 44.999 45.100 -0.090 0.000 1.003 104 G HN 0.733 nan 8.290 nan 0.000 0.503 105 A N -0.899 121.747 122.820 -0.289 0.000 2.588 105 A HA 0.928 5.245 4.320 -0.005 0.000 0.290 105 A C 0.203 177.823 177.584 0.060 0.000 1.136 105 A CA 0.184 52.154 52.037 -0.113 0.000 0.681 105 A CB 0.726 19.647 19.000 -0.132 0.000 1.282 105 A HN 1.014 nan 8.150 nan 0.000 0.421 106 T N 1.757 116.363 114.554 0.087 0.000 2.834 106 T HA 0.362 4.709 4.350 -0.005 0.000 0.298 106 T C 0.674 175.439 174.700 0.108 0.000 0.966 106 T CA 0.702 62.855 62.100 0.088 0.000 1.141 106 T CB 0.482 69.366 68.868 0.027 0.000 0.905 106 T HN 0.860 nan 8.240 nan 0.000 0.535 107 S N 2.555 118.258 115.700 0.006 0.000 2.564 107 S HA 0.200 4.666 4.470 -0.005 0.000 0.278 107 S C 0.945 175.400 174.600 -0.242 0.000 1.333 107 S CA -0.764 57.216 58.200 -0.366 0.000 1.048 107 S CB 0.027 63.021 63.200 -0.344 0.000 0.900 107 S HN 0.626 nan 8.310 nan 0.000 0.505 108 L N 4.391 125.436 121.223 -0.297 0.000 2.700 108 L HA 0.433 4.770 4.340 -0.005 0.000 0.234 108 L C 1.084 177.873 176.870 -0.135 0.000 1.156 108 L CA 0.063 54.806 54.840 -0.162 0.000 0.946 108 L CB -0.731 41.248 42.059 -0.133 0.000 1.216 108 L HN 0.946 nan 8.230 nan 0.000 0.493 109 G N 0.064 108.763 108.800 -0.168 0.000 2.357 109 G HA2 -0.022 3.934 3.960 -0.005 0.000 0.643 109 G HA3 -0.022 3.934 3.960 -0.005 0.000 0.643 109 G C -1.488 173.355 174.900 -0.094 0.000 1.358 109 G CA -0.864 44.174 45.100 -0.104 0.000 0.986 109 G HN 0.008 nan 8.290 nan 0.000 0.620 110 Q N -1.179 118.596 119.800 -0.043 0.000 2.345 110 Q HA 0.750 5.087 4.340 -0.005 0.000 0.268 110 Q C -0.113 175.901 176.000 0.024 0.000 1.054 110 Q CA -1.039 54.764 55.803 0.000 0.000 0.835 110 Q CB 2.972 31.712 28.738 0.003 0.000 1.339 110 Q HN 1.465 nan 8.270 nan 0.000 0.447 111 V N -2.036 117.919 119.914 0.068 0.000 3.114 111 V HA 0.693 4.810 4.120 -0.005 0.000 0.308 111 V C -0.709 175.443 176.094 0.097 0.000 1.168 111 V CA -0.775 61.552 62.300 0.045 0.000 1.015 111 V CB 2.148 33.967 31.823 -0.008 0.000 1.050 111 V HN 0.713 nan 8.190 nan 0.000 0.433 112 T N 4.008 118.593 114.554 0.051 0.000 2.772 112 T HA 0.769 5.116 4.350 -0.005 0.000 0.288 112 T C -0.431 174.290 174.700 0.035 0.000 0.994 112 T CA 0.034 62.184 62.100 0.082 0.000 0.951 112 T CB 0.342 69.237 68.868 0.046 0.000 0.933 112 T HN 0.634 nan 8.240 nan 0.000 0.447 113 I N 2.084 122.713 120.570 0.098 0.000 2.619 113 I HA 0.296 4.462 4.170 -0.005 0.000 0.292 113 I C -0.429 175.757 176.117 0.115 0.000 1.100 113 I CA -0.888 60.387 61.300 -0.042 0.000 1.043 113 I CB 2.130 39.874 38.000 -0.428 0.000 1.239 113 I HN 0.550 nan 8.210 nan 0.000 0.420 114 D N 4.903 125.334 120.400 0.051 0.000 2.708 114 D HA -0.199 4.438 4.640 -0.005 0.000 0.236 114 D C 1.141 177.515 176.300 0.124 0.000 1.146 114 D CA 1.511 55.567 54.000 0.094 0.000 0.662 114 D CB -0.823 40.060 40.800 0.139 0.000 1.059 114 D HN 1.199 nan 8.370 nan 0.000 0.428 115 G N -1.329 107.528 108.800 0.093 0.000 2.189 115 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.267 115 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.267 115 G C 0.604 175.560 174.900 0.093 0.000 0.975 115 G CA 0.771 45.918 45.100 0.078 0.000 0.644 115 G HN 0.944 nan 8.290 nan 0.000 0.537 116 G N -1.098 107.802 108.800 0.167 0.000 2.454 116 G HA2 0.639 4.596 3.960 -0.005 0.000 0.329 116 G HA3 0.639 4.596 3.960 -0.005 0.000 0.329 116 G C -0.392 174.567 174.900 0.099 0.000 1.177 116 G CA 0.333 45.487 45.100 0.090 0.000 0.951 116 G HN 0.489 nan 8.290 nan 0.000 0.485 117 T N 1.055 115.574 114.554 -0.059 0.000 2.767 117 T HA 0.485 4.832 4.350 -0.005 0.000 0.288 117 T C -1.206 173.423 174.700 -0.119 0.000 0.963 117 T CA 0.319 62.423 62.100 0.006 0.000 1.019 117 T CB 0.451 69.319 68.868 -0.001 0.000 0.923 117 T HN 0.318 nan 8.240 nan 0.000 0.468 118 Y N 0.838 121.198 120.300 0.099 0.000 2.462 118 Y HA 0.375 4.921 4.550 -0.006 0.000 0.346 118 Y C 0.340 176.283 175.900 0.073 0.000 0.976 118 Y CA -1.254 56.929 58.100 0.138 0.000 1.044 118 Y CB 1.528 40.132 38.460 0.240 0.000 1.230 118 Y HN 0.535 nan 8.280 nan 0.000 0.455 119 D N 2.925 123.439 120.400 0.191 0.000 2.175 119 D HA 0.438 5.075 4.640 -0.005 0.000 0.248 119 D C -0.551 175.678 176.300 -0.118 0.000 1.047 119 D CA -0.103 53.857 54.000 -0.066 0.000 0.883 119 D CB 1.898 42.603 40.800 -0.158 0.000 1.180 119 D HN 0.415 nan 8.370 nan 0.000 0.438 120 I N 2.492 122.885 120.570 -0.295 0.000 2.392 120 I HA 0.278 4.444 4.170 -0.005 0.000 0.295 120 I C -0.807 175.029 176.117 -0.469 0.000 0.985 120 I CA -0.597 60.620 61.300 -0.139 0.000 1.221 120 I CB 0.809 38.832 38.000 0.038 0.000 1.366 120 I HN 0.238 nan 8.210 nan 0.000 0.467 121 Y N 4.410 124.719 120.300 0.015 0.000 2.581 121 Y HA 0.599 5.149 4.550 -0.001 0.000 0.345 121 Y C -0.291 175.633 175.900 0.040 0.000 1.036 121 Y CA -1.001 57.073 58.100 -0.043 0.000 1.042 121 Y CB 1.674 40.012 38.460 -0.203 0.000 1.289 121 Y HN 0.395 nan 8.280 nan 0.000 0.471 122 R N 1.362 121.981 120.500 0.199 0.000 2.561 122 R HA 0.713 5.050 4.340 -0.005 0.000 0.297 122 R C -1.302 175.112 176.300 0.191 0.000 0.969 122 R CA -0.315 55.910 56.100 0.208 0.000 0.879 122 R CB 1.790 32.141 30.300 0.085 0.000 1.178 122 R HN 0.977 nan 8.270 nan 0.000 0.445 123 T N -0.622 114.082 114.554 0.251 0.000 2.864 123 T HA 0.597 4.944 4.350 -0.005 0.000 0.289 123 T C -0.584 174.180 174.700 0.107 0.000 1.082 123 T CA -0.637 61.558 62.100 0.159 0.000 1.009 123 T CB 2.067 71.065 68.868 0.217 0.000 1.234 123 T HN 0.381 nan 8.240 nan 0.000 0.526 124 T N 1.452 116.024 114.554 0.030 0.000 2.893 124 T HA 0.670 5.017 4.350 -0.005 0.000 0.293 124 T C -1.003 173.616 174.700 -0.135 0.000 1.027 124 T CA -0.964 61.104 62.100 -0.053 0.000 0.988 124 T CB 1.379 70.223 68.868 -0.040 0.000 1.043 124 T HN 0.523 nan 8.240 nan 0.000 0.461 125 R N 1.884 122.184 120.500 -0.333 0.000 2.480 125 R HA 0.612 4.949 4.340 -0.005 0.000 0.306 125 R C -1.260 174.782 176.300 -0.429 0.000 0.958 125 R CA -0.666 55.174 56.100 -0.433 0.000 0.861 125 R CB 1.924 31.760 30.300 -0.773 0.000 1.171 125 R HN 0.400 nan 8.270 nan 0.000 0.445 126 V N 4.141 123.923 119.914 -0.220 0.000 2.370 126 V HA 0.171 4.288 4.120 -0.005 0.000 0.283 126 V C 0.288 176.335 176.094 -0.078 0.000 1.023 126 V CA -0.926 61.293 62.300 -0.136 0.000 0.857 126 V CB 1.160 32.940 31.823 -0.071 0.000 0.985 126 V HN 0.767 nan 8.190 nan 0.000 0.443 127 N N 3.786 122.461 118.700 -0.043 0.000 2.688 127 N HA -0.158 4.579 4.740 -0.005 0.000 0.258 127 N C -0.102 175.441 175.510 0.054 0.000 1.016 127 N CA 0.774 53.839 53.050 0.023 0.000 0.747 127 N CB -0.393 38.108 38.487 0.025 0.000 0.895 127 N HN 0.700 nan 8.380 nan 0.000 0.543 128 Q N -0.699 119.149 119.800 0.081 0.000 2.378 128 Q HA 0.580 4.917 4.340 -0.005 0.000 0.276 128 Q C -2.225 173.933 176.000 0.264 0.000 1.083 128 Q CA -1.678 54.219 55.803 0.156 0.000 0.856 128 Q CB 0.951 29.753 28.738 0.107 0.000 1.383 128 Q HN 0.048 nan 8.270 nan 0.000 0.458 129 P HA 0.088 nan 4.420 nan 0.000 0.269 129 P C -0.676 176.660 177.300 0.061 0.000 1.209 129 P CA 0.299 63.471 63.100 0.119 0.000 0.776 129 P CB 0.763 32.522 31.700 0.099 0.000 0.876 130 S N 0.836 116.434 115.700 -0.170 0.000 2.672 130 S HA 0.308 4.774 4.470 -0.005 0.000 0.271 130 S C 0.930 175.071 174.600 -0.764 0.000 1.171 130 S CA -0.757 57.092 58.200 -0.585 0.000 0.817 130 S CB 0.075 62.929 63.200 -0.578 0.000 1.150 130 S HN 0.380 nan 8.310 nan 0.000 0.478 131 I N -0.186 119.605 120.570 -1.299 0.000 2.916 131 I HA 0.094 4.261 4.170 -0.005 0.000 0.267 131 I C 1.174 176.978 176.117 -0.521 0.000 1.263 131 I CA 1.159 61.916 61.300 -0.905 0.000 1.471 131 I CB -0.562 36.785 38.000 -1.087 0.000 1.089 131 I HN 0.549 nan 8.210 nan 0.000 0.468 132 V N -1.188 118.456 119.914 -0.449 0.000 3.070 132 V HA 0.798 4.915 4.120 -0.005 0.000 0.345 132 V C 0.625 176.624 176.094 -0.158 0.000 1.403 132 V CA -0.151 61.997 62.300 -0.253 0.000 1.155 132 V CB -0.995 30.704 31.823 -0.207 0.000 1.140 132 V HN 0.695 nan 8.190 nan 0.000 0.505 133 G N 0.353 109.060 108.800 -0.155 0.000 2.710 133 G HA2 -0.116 3.840 3.960 -0.005 0.000 0.668 133 G HA3 -0.116 3.840 3.960 -0.005 0.000 0.668 133 G C -0.293 174.601 174.900 -0.010 0.000 1.320 133 G CA -0.438 44.625 45.100 -0.062 0.000 0.860 133 G HN 0.662 nan 8.290 nan 0.000 0.538 134 T N 0.893 115.469 114.554 0.038 0.000 2.849 134 T HA 0.515 4.861 4.350 -0.005 0.000 0.289 134 T C 0.811 175.572 174.700 0.101 0.000 1.010 134 T CA 1.768 63.918 62.100 0.084 0.000 1.161 134 T CB 0.247 69.157 68.868 0.070 0.000 0.989 134 T HN 2.139 nan 8.240 nan 0.000 0.523 135 A N 3.199 126.131 122.820 0.187 0.000 2.586 135 A HA 0.725 5.041 4.320 -0.005 0.000 0.290 135 A C -0.411 177.324 177.584 0.251 0.000 1.086 135 A CA -0.946 51.226 52.037 0.226 0.000 0.665 135 A CB 1.487 20.639 19.000 0.254 0.000 1.279 135 A HN 0.584 nan 8.150 nan 0.000 0.423 136 T N 1.481 116.144 114.554 0.181 0.000 2.779 136 T HA 0.734 5.080 4.350 -0.005 0.000 0.280 136 T C -0.979 173.785 174.700 0.107 0.000 0.987 136 T CA 0.086 62.179 62.100 -0.012 0.000 0.966 136 T CB 0.037 68.895 68.868 -0.016 0.000 0.933 136 T HN 1.105 nan 8.240 nan 0.000 0.442 137 F N -0.205 119.761 119.950 0.025 0.000 2.741 137 F HA 0.685 5.209 4.527 -0.005 0.000 0.313 137 F C -1.109 174.668 175.800 -0.039 0.000 1.153 137 F CA -1.407 56.591 58.000 -0.003 0.000 0.931 137 F CB 0.775 39.789 39.000 0.023 0.000 1.335 137 F HN 0.203 nan 8.300 nan 0.000 0.460 138 D N 0.554 121.022 120.400 0.113 0.000 2.340 138 D HA 0.419 5.056 4.640 -0.005 0.000 0.251 138 D C -1.049 175.218 176.300 -0.055 0.000 1.080 138 D CA -0.211 53.797 54.000 0.014 0.000 0.971 138 D CB 1.559 42.393 40.800 0.056 0.000 1.137 138 D HN 0.616 nan 8.370 nan 0.000 0.475 139 Q N 0.133 119.904 119.800 -0.047 0.000 2.356 139 Q HA 0.406 4.742 4.340 -0.005 0.000 0.270 139 Q C -1.181 174.779 176.000 -0.067 0.000 1.058 139 Q CA -0.888 54.800 55.803 -0.191 0.000 0.802 139 Q CB 2.053 30.779 28.738 -0.020 0.000 1.303 139 Q HN 0.332 nan 8.270 nan 0.000 0.444 140 Y N 0.463 120.493 120.300 -0.450 0.000 2.377 140 Y HA 0.525 5.071 4.550 -0.006 0.000 0.339 140 Y C -0.856 174.601 175.900 -0.739 0.000 1.011 140 Y CA -1.581 56.127 58.100 -0.655 0.000 1.093 140 Y CB 0.997 38.747 38.460 -1.182 0.000 1.201 140 Y HN 0.552 nan 8.280 nan 0.000 0.455 141 W N 0.059 121.152 121.300 -0.345 0.000 2.936 141 W HA 0.711 5.366 4.660 -0.007 0.000 0.338 141 W C -0.727 175.913 176.519 0.201 0.000 1.121 141 W CA -0.784 56.543 57.345 -0.030 0.000 1.209 141 W CB 1.968 31.444 29.460 0.027 0.000 1.420 141 W HN 0.202 nan 8.180 nan 0.000 0.516 142 S N 1.365 117.474 115.700 0.680 0.000 2.647 142 S HA 0.682 5.149 4.470 -0.005 0.000 0.300 142 S C -1.343 173.619 174.600 0.602 0.000 1.129 142 S CA -0.631 57.967 58.200 0.662 0.000 1.029 142 S CB 1.144 64.688 63.200 0.572 0.000 1.007 142 S HN 0.208 nan 8.310 nan 0.000 0.484 143 V N 4.380 124.630 119.914 0.560 0.000 2.444 143 V HA 0.459 4.576 4.120 -0.005 0.000 0.294 143 V C 0.391 176.638 176.094 0.255 0.000 1.022 143 V CA -0.912 61.597 62.300 0.348 0.000 0.850 143 V CB 1.504 33.351 31.823 0.040 0.000 0.992 143 V HN 0.766 nan 8.190 nan 0.000 0.426 144 R N 2.019 122.605 120.500 0.142 0.000 2.679 144 R HA 0.097 4.434 4.340 -0.005 0.000 0.268 144 R C 1.558 177.882 176.300 0.040 0.000 1.044 144 R CA 0.739 56.675 56.100 -0.274 0.000 1.105 144 R CB 0.889 31.049 30.300 -0.232 0.000 0.989 144 R HN 0.959 nan 8.270 nan 0.000 0.447 145 T N -1.467 113.071 114.554 -0.026 0.000 2.995 145 T HA -0.034 4.313 4.350 -0.005 0.000 0.269 145 T C 0.648 175.483 174.700 0.225 0.000 1.091 145 T CA 0.714 62.864 62.100 0.083 0.000 1.128 145 T CB -0.030 68.853 68.868 0.024 0.000 0.891 145 T HN 0.523 nan 8.240 nan 0.000 0.492 146 S N -0.353 115.460 115.700 0.188 0.000 2.564 146 S HA 0.580 5.046 4.470 -0.005 0.000 0.274 146 S C -1.198 173.401 174.600 -0.001 0.000 1.124 146 S CA -1.301 56.972 58.200 0.122 0.000 0.869 146 S CB 1.985 65.207 63.200 0.037 0.000 1.105 146 S HN 0.286 nan 8.310 nan 0.000 0.472 147 K N 0.871 121.128 120.400 -0.237 0.000 2.326 147 K HA 0.420 4.737 4.320 -0.005 0.000 0.275 147 K C -0.043 176.505 176.600 -0.086 0.000 1.018 147 K CA -0.231 55.872 56.287 -0.306 0.000 0.962 147 K CB 0.607 32.811 32.500 -0.493 0.000 0.953 147 K HN 0.589 nan 8.250 nan 0.000 0.475 148 R N 0.711 121.212 120.500 0.003 0.000 2.651 148 R HA 0.177 4.513 4.340 -0.005 0.000 0.278 148 R C -0.416 175.975 176.300 0.152 0.000 1.010 148 R CA -0.376 55.770 56.100 0.077 0.000 0.896 148 R CB 1.451 31.828 30.300 0.127 0.000 1.211 148 R HN 0.803 nan 8.270 nan 0.000 0.456 149 T N -1.587 113.045 114.554 0.131 0.000 3.170 149 T HA 0.241 4.588 4.350 -0.005 0.000 0.288 149 T C -0.524 174.212 174.700 0.061 0.000 0.992 149 T CA 0.046 62.266 62.100 0.199 0.000 0.909 149 T CB 0.034 68.998 68.868 0.160 0.000 1.133 149 T HN 0.483 nan 8.240 nan 0.000 0.530 150 S N -1.079 114.500 115.700 -0.202 0.000 2.542 150 S HA 0.819 5.286 4.470 -0.005 0.000 0.276 150 S C -0.235 174.043 174.600 -0.537 0.000 1.148 150 S CA -0.232 57.610 58.200 -0.597 0.000 0.886 150 S CB 1.497 64.537 63.200 -0.265 0.000 1.109 150 S HN 1.375 nan 8.310 nan 0.000 0.458 151 G N 0.928 109.302 108.800 -0.710 0.000 2.350 151 G HA2 0.425 4.382 3.960 -0.005 0.000 0.276 151 G HA3 0.425 4.382 3.960 -0.005 0.000 0.276 151 G C -1.312 173.504 174.900 -0.141 0.000 1.313 151 G CA -0.168 44.770 45.100 -0.270 0.000 0.903 151 G HN 1.122 nan 8.290 nan 0.000 0.490 152 T N 0.006 114.591 114.554 0.052 0.000 2.841 152 T HA 0.627 4.973 4.350 -0.005 0.000 0.283 152 T C -0.698 174.099 174.700 0.162 0.000 1.000 152 T CA -0.364 61.803 62.100 0.112 0.000 0.977 152 T CB 1.899 70.797 68.868 0.049 0.000 0.979 152 T HN 0.821 nan 8.240 nan 0.000 0.446 153 V N 3.347 123.345 119.914 0.140 0.000 2.378 153 V HA 0.324 4.441 4.120 -0.005 0.000 0.288 153 V C 0.320 176.395 176.094 -0.032 0.000 1.016 153 V CA -0.749 61.594 62.300 0.072 0.000 0.840 153 V CB 1.709 33.539 31.823 0.011 0.000 0.994 153 V HN 1.005 nan 8.190 nan 0.000 0.431 154 T N 5.007 119.536 114.554 -0.041 0.000 3.414 154 T HA 0.111 4.458 4.350 -0.005 0.000 0.304 154 T C 1.498 176.082 174.700 -0.193 0.000 1.241 154 T CA -0.148 61.884 62.100 -0.114 0.000 1.076 154 T CB 0.621 69.421 68.868 -0.113 0.000 1.134 154 T HN 0.430 nan 8.240 nan 0.000 0.759 155 V N 3.083 122.821 119.914 -0.294 0.000 2.317 155 V HA -0.241 3.876 4.120 -0.005 0.000 0.251 155 V C 2.897 178.424 176.094 -0.944 0.000 1.065 155 V CA 2.484 64.433 62.300 -0.585 0.000 1.049 155 V CB -1.301 30.149 31.823 -0.620 0.000 0.651 155 V HN 0.907 nan 8.190 nan 0.000 0.450 156 T N -2.651 111.517 114.554 -0.643 0.000 3.007 156 T HA -0.174 4.173 4.350 -0.005 0.000 0.270 156 T C 1.428 175.952 174.700 -0.294 0.000 1.107 156 T CA 1.383 63.219 62.100 -0.440 0.000 1.118 156 T CB -0.387 68.414 68.868 -0.112 0.000 0.889 156 T HN 0.411 nan 8.240 nan 0.000 0.506 157 D N 0.780 120.971 120.400 -0.348 0.000 2.149 157 D HA -0.046 4.591 4.640 -0.005 0.000 0.201 157 D C 2.150 178.129 176.300 -0.536 0.000 0.972 157 D CA 0.873 54.663 54.000 -0.350 0.000 0.835 157 D CB -0.324 40.261 40.800 -0.360 0.000 0.966 157 D HN 0.528 nan 8.370 nan 0.000 0.476 158 H N -0.508 118.149 119.070 -0.688 0.000 2.357 158 H HA -0.077 4.476 4.556 -0.005 0.000 0.301 158 H C 1.963 176.504 175.328 -1.312 0.000 1.082 158 H CA 0.741 56.165 56.048 -1.041 0.000 1.342 158 H CB -0.198 28.849 29.762 -1.192 0.000 1.389 158 H HN 0.151 nan 8.280 nan 0.000 0.511 159 F N 1.345 120.671 119.950 -1.038 0.000 2.091 159 F HA -0.188 4.335 4.527 -0.006 0.000 0.299 159 F C 2.751 178.131 175.800 -0.700 0.000 1.103 159 F CA 1.148 58.581 58.000 -0.946 0.000 1.228 159 F CB -0.810 37.796 39.000 -0.657 0.000 0.984 159 F HN 0.080 nan 8.300 nan 0.000 0.477 160 R N 0.949 121.364 120.500 -0.141 0.000 2.073 160 R HA -0.061 4.276 4.340 -0.005 0.000 0.234 160 R C 2.205 178.452 176.300 -0.088 0.000 1.134 160 R CA 1.687 57.798 56.100 0.017 0.000 0.952 160 R CB -1.158 29.190 30.300 0.080 0.000 0.850 160 R HN 0.153 nan 8.270 nan 0.000 0.433 161 A N -0.205 122.491 122.820 -0.208 0.000 1.940 161 A HA -0.160 4.157 4.320 -0.005 0.000 0.219 161 A C 1.885 179.467 177.584 -0.003 0.000 1.176 161 A CA 1.546 53.497 52.037 -0.142 0.000 0.631 161 A CB -0.985 17.876 19.000 -0.231 0.000 0.814 161 A HN 0.522 nan 8.150 nan 0.000 0.446 162 W N -0.530 120.677 121.300 -0.154 0.000 2.379 162 W HA 0.040 4.698 4.660 -0.003 0.000 0.307 162 W C 2.852 179.205 176.519 -0.277 0.000 1.200 162 W CA 0.519 57.722 57.345 -0.238 0.000 1.297 162 W CB -1.428 27.854 29.460 -0.297 0.000 1.140 162 W HN 0.430 nan 8.180 nan 0.000 0.507 163 A N 1.149 123.940 122.820 -0.048 0.000 1.917 163 A HA -0.248 4.069 4.320 -0.005 0.000 0.219 163 A C 1.824 179.408 177.584 0.000 0.000 1.182 163 A CA 2.054 54.055 52.037 -0.060 0.000 0.633 163 A CB -1.048 17.953 19.000 0.002 0.000 0.819 163 A HN 0.261 nan 8.150 nan 0.000 0.448 164 N N -0.390 118.319 118.700 0.014 0.000 2.519 164 N HA -0.075 4.661 4.740 -0.005 0.000 0.186 164 N C 1.007 176.513 175.510 -0.007 0.000 1.062 164 N CA 0.801 53.858 53.050 0.012 0.000 0.910 164 N CB -0.211 38.280 38.487 0.007 0.000 0.958 164 N HN 0.544 nan 8.380 nan 0.000 0.445 165 R N -0.849 119.638 120.500 -0.022 0.000 2.613 165 R HA 0.231 4.568 4.340 -0.005 0.000 0.361 165 R C 0.673 176.929 176.300 -0.075 0.000 1.072 165 R CA 0.190 56.264 56.100 -0.042 0.000 1.089 165 R CB 0.527 30.804 30.300 -0.039 0.000 1.343 165 R HN 0.084 nan 8.270 nan 0.000 0.571 166 G N 0.991 109.748 108.800 -0.071 0.000 2.179 166 G HA2 -0.266 3.690 3.960 -0.005 0.000 0.260 166 G HA3 -0.266 3.690 3.960 -0.005 0.000 0.260 166 G C 0.073 174.877 174.900 -0.160 0.000 0.977 166 G CA -0.276 44.775 45.100 -0.082 0.000 0.641 166 G HN 0.227 nan 8.290 nan 0.000 0.533 167 L N 2.557 123.602 121.223 -0.296 0.000 2.288 167 L HA 0.317 4.654 4.340 -0.005 0.000 0.283 167 L C 0.310 176.917 176.870 -0.439 0.000 1.072 167 L CA -0.876 53.550 54.840 -0.690 0.000 0.862 167 L CB 0.286 41.594 42.059 -1.252 0.000 1.245 167 L HN 0.414 nan 8.230 nan 0.000 0.432 168 N N 5.040 123.667 118.700 -0.121 0.000 2.479 168 N HA 0.495 5.232 4.740 -0.005 0.000 0.285 168 N C -0.848 174.726 175.510 0.108 0.000 1.075 168 N CA -0.494 52.559 53.050 0.004 0.000 0.967 168 N CB 2.272 40.799 38.487 0.067 0.000 1.137 168 N HN 0.391 nan 8.380 nan 0.000 0.472 169 L N 0.335 121.484 121.223 -0.123 0.000 2.331 169 L HA 0.636 4.973 4.340 -0.005 0.000 0.268 169 L C 1.244 178.132 176.870 0.029 0.000 1.015 169 L CA -0.793 53.937 54.840 -0.185 0.000 0.807 169 L CB 1.772 43.416 42.059 -0.691 0.000 1.293 169 L HN 0.802 nan 8.230 nan 0.000 0.451 170 G N -0.693 108.143 108.800 0.059 0.000 3.069 170 G HA2 0.215 4.172 3.960 -0.005 0.000 0.205 170 G HA3 0.215 4.172 3.960 -0.005 0.000 0.205 170 G C -0.621 174.371 174.900 0.152 0.000 1.771 170 G CA -0.043 45.142 45.100 0.143 0.000 0.739 170 G HN 0.414 nan 8.290 nan 0.000 0.784 171 T N 2.626 117.233 114.554 0.089 0.000 2.749 171 T HA 0.412 4.758 4.350 -0.005 0.000 0.295 171 T C 0.030 174.780 174.700 0.083 0.000 0.936 171 T CA -0.157 61.992 62.100 0.082 0.000 1.060 171 T CB 0.945 69.846 68.868 0.054 0.000 0.904 171 T HN 0.100 nan 8.240 nan 0.000 0.500 172 I N 3.742 124.374 120.570 0.102 0.000 2.452 172 I HA 0.096 4.263 4.170 -0.005 0.000 0.287 172 I C 1.296 177.511 176.117 0.164 0.000 1.079 172 I CA -0.144 61.233 61.300 0.128 0.000 1.387 172 I CB 0.765 38.821 38.000 0.093 0.000 1.404 172 I HN 0.733 nan 8.210 nan 0.000 0.522 173 D N 4.925 125.414 120.400 0.149 0.000 2.149 173 D HA -0.027 4.609 4.640 -0.005 0.000 0.206 173 D C 0.432 176.817 176.300 0.141 0.000 0.967 173 D CA 1.085 55.139 54.000 0.090 0.000 0.848 173 D CB 0.642 41.444 40.800 0.003 0.000 0.998 173 D HN 0.711 nan 8.370 nan 0.000 0.474 174 Q N -0.756 119.165 119.800 0.202 0.000 2.522 174 Q HA 0.475 4.812 4.340 -0.005 0.000 0.285 174 Q C -1.540 174.668 176.000 0.347 0.000 0.982 174 Q CA -0.892 55.076 55.803 0.275 0.000 0.805 174 Q CB 1.529 30.322 28.738 0.091 0.000 1.457 174 Q HN 0.091 nan 8.270 nan 0.000 0.394 175 I N 1.702 122.567 120.570 0.491 0.000 2.534 175 I HA 0.559 4.726 4.170 -0.005 0.000 0.288 175 I C -0.763 175.704 176.117 0.583 0.000 1.077 175 I CA -0.550 61.058 61.300 0.513 0.000 1.051 175 I CB 2.394 40.721 38.000 0.545 0.000 1.234 175 I HN 0.953 nan 8.210 nan 0.000 0.425 176 T N 2.940 117.774 114.554 0.467 0.000 2.841 176 T HA 0.658 5.005 4.350 -0.005 0.000 0.296 176 T C -1.241 173.696 174.700 0.395 0.000 1.166 176 T CA -0.804 61.601 62.100 0.509 0.000 1.007 176 T CB 2.056 71.184 68.868 0.433 0.000 1.253 176 T HN 0.294 nan 8.240 nan 0.000 0.511 177 L N 1.518 122.992 121.223 0.420 0.000 2.272 177 L HA 0.765 5.102 4.340 -0.005 0.000 0.289 177 L C -0.529 176.561 176.870 0.368 0.000 1.032 177 L CA -0.533 54.498 54.840 0.318 0.000 0.810 177 L CB 0.436 42.713 42.059 0.364 0.000 1.205 177 L HN 1.120 nan 8.230 nan 0.000 0.422 178 C N 5.022 124.486 119.300 0.274 0.000 2.712 178 C HA 0.833 5.289 4.460 -0.005 0.000 0.308 178 C C -0.927 174.228 174.990 0.275 0.000 1.201 178 C CA -0.535 58.634 59.018 0.251 0.000 1.554 178 C CB 1.666 29.436 27.740 0.050 0.000 2.117 178 C HN 0.635 nan 8.230 nan 0.000 0.480 179 V N 4.856 124.978 119.914 0.347 0.000 2.378 179 V HA 0.515 4.632 4.120 -0.005 0.000 0.288 179 V C -0.173 176.034 176.094 0.188 0.000 1.016 179 V CA -0.151 62.356 62.300 0.345 0.000 0.840 179 V CB 1.305 33.438 31.823 0.515 0.000 0.994 179 V HN 0.914 nan 8.190 nan 0.000 0.431 180 E N 3.023 123.286 120.200 0.105 0.000 2.227 180 E HA 0.772 5.119 4.350 -0.005 0.000 0.268 180 E C -0.306 176.127 176.600 -0.279 0.000 0.907 180 E CA -0.565 55.787 56.400 -0.080 0.000 0.786 180 E CB 2.250 32.003 29.700 0.090 0.000 1.191 180 E HN 0.786 nan 8.360 nan 0.000 0.411 181 G N 1.856 110.401 108.800 -0.425 0.000 2.563 181 G HA2 0.458 4.415 3.960 -0.005 0.000 0.302 181 G HA3 0.458 4.415 3.960 -0.005 0.000 0.302 181 G C -2.175 172.691 174.900 -0.057 0.000 1.301 181 G CA -0.458 44.410 45.100 -0.386 0.000 0.965 181 G HN 0.418 nan 8.290 nan 0.000 0.480 182 Y N 0.880 121.157 120.300 -0.037 0.000 2.315 182 Y HA 0.329 4.869 4.550 -0.016 0.000 0.324 182 Y C 0.520 176.465 175.900 0.075 0.000 1.062 182 Y CA -0.521 57.583 58.100 0.006 0.000 1.159 182 Y CB 1.352 39.799 38.460 -0.022 0.000 1.145 182 Y HN 0.793 nan 8.280 nan 0.000 0.442 183 Q N 3.144 122.713 119.800 -0.385 0.000 2.431 183 Q HA -0.217 4.120 4.340 -0.005 0.000 0.344 183 Q C -0.435 175.569 176.000 0.007 0.000 1.384 183 Q CA 1.300 56.957 55.803 -0.244 0.000 0.984 183 Q CB -1.539 26.960 28.738 -0.398 0.000 1.204 183 Q HN 0.703 nan 8.270 nan 0.000 0.392 184 S N -2.028 113.767 115.700 0.159 0.000 2.757 184 S HA 0.807 5.274 4.470 -0.005 0.000 0.285 184 S C -0.571 174.197 174.600 0.280 0.000 1.196 184 S CA -0.267 58.069 58.200 0.226 0.000 0.856 184 S CB 2.267 65.659 63.200 0.320 0.000 1.212 184 S HN 0.598 nan 8.310 nan 0.000 0.516 185 S N -0.939 114.778 115.700 0.028 0.000 2.667 185 S HA 1.021 5.487 4.470 -0.005 0.000 0.292 185 S C 0.022 174.073 174.600 -0.915 0.000 1.126 185 S CA -0.322 57.605 58.200 -0.456 0.000 0.881 185 S CB 1.100 64.137 63.200 -0.271 0.000 1.132 185 S HN 2.386 nan 8.310 nan 0.000 0.492 186 G N 0.031 107.888 108.800 -1.571 0.000 2.315 186 G HA2 0.547 4.504 3.960 -0.005 0.000 0.294 186 G HA3 0.547 4.504 3.960 -0.005 0.000 0.294 186 G C -1.136 172.952 174.900 -1.353 0.000 1.300 186 G CA -0.103 44.129 45.100 -1.447 0.000 0.843 186 G HN 1.911 nan 8.290 nan 0.000 0.527 187 S N -1.499 113.779 115.700 -0.704 0.000 2.579 187 S HA 1.024 5.490 4.470 -0.005 0.000 0.272 187 S C -0.489 174.122 174.600 0.018 0.000 1.141 187 S CA 0.174 58.218 58.200 -0.260 0.000 0.843 187 S CB 1.803 64.889 63.200 -0.190 0.000 1.122 187 S HN 2.619 nan 8.310 nan 0.000 0.468 188 A N 1.055 123.957 122.820 0.136 0.000 2.604 188 A HA 0.782 5.099 4.320 -0.005 0.000 0.295 188 A C -1.496 176.131 177.584 0.072 0.000 1.067 188 A CA -0.760 51.395 52.037 0.198 0.000 0.683 188 A CB 1.308 20.567 19.000 0.431 0.000 1.281 188 A HN 0.944 nan 8.150 nan 0.000 0.407 189 N N 1.551 120.264 118.700 0.021 0.000 2.549 189 N HA 0.408 5.145 4.740 -0.005 0.000 0.281 189 N C -1.684 173.750 175.510 -0.127 0.000 1.084 189 N CA -0.478 52.537 53.050 -0.057 0.000 0.862 189 N CB 0.613 39.091 38.487 -0.015 0.000 1.333 189 N HN 0.457 nan 8.380 nan 0.000 0.523 190 I N 2.815 123.172 120.570 -0.355 0.000 2.379 190 I HA 0.059 4.226 4.170 -0.005 0.000 0.290 190 I C 1.792 177.825 176.117 -0.139 0.000 1.063 190 I CA 0.171 61.285 61.300 -0.311 0.000 1.351 190 I CB 1.244 38.829 38.000 -0.692 0.000 1.410 190 I HN 0.533 nan 8.210 nan 0.000 0.505 191 T N 2.280 116.806 114.554 -0.046 0.000 3.069 191 T HA 0.199 4.546 4.350 -0.005 0.000 0.252 191 T C 0.416 175.123 174.700 0.011 0.000 1.053 191 T CA -0.171 61.914 62.100 -0.025 0.000 0.964 191 T CB 0.047 68.896 68.868 -0.032 0.000 1.005 191 T HN 0.574 nan 8.240 nan 0.000 0.532 192 Q N 0.376 120.206 119.800 0.050 0.000 2.403 192 Q HA 0.442 4.778 4.340 -0.005 0.000 0.267 192 Q C -2.226 173.881 176.000 0.180 0.000 0.991 192 Q CA -0.609 55.249 55.803 0.091 0.000 0.906 192 Q CB 1.507 30.282 28.738 0.062 0.000 1.422 192 Q HN 0.123 nan 8.270 nan 0.000 0.400 193 N N 2.016 120.855 118.700 0.231 0.000 2.785 193 N HA 0.208 4.945 4.740 -0.005 0.000 0.224 193 N C -1.985 173.843 175.510 0.530 0.000 1.448 193 N CA 0.023 53.299 53.050 0.377 0.000 0.748 193 N CB 1.467 40.209 38.487 0.426 0.000 1.385 193 N HN 0.479 nan 8.380 nan 0.000 0.538 194 T N 1.985 116.775 114.554 0.393 0.000 2.806 194 T HA 0.448 4.795 4.350 -0.005 0.000 0.290 194 T C -0.376 174.555 174.700 0.385 0.000 0.966 194 T CA 0.056 62.409 62.100 0.423 0.000 1.060 194 T CB 0.323 69.340 68.868 0.247 0.000 0.927 194 T HN 0.109 nan 8.240 nan 0.000 0.485 195 F N 2.306 122.380 119.950 0.207 0.000 2.422 195 F HA 0.554 5.077 4.527 -0.006 0.000 0.333 195 F C 0.797 176.662 175.800 0.110 0.000 1.095 195 F CA -0.942 57.150 58.000 0.152 0.000 1.038 195 F CB 1.629 40.702 39.000 0.120 0.000 1.156 195 F HN 0.526 nan 8.300 nan 0.000 0.483 196 S N 2.866 118.703 115.700 0.228 0.000 2.614 196 S HA 0.552 5.018 4.470 -0.005 0.000 0.288 196 S C -1.186 173.499 174.600 0.143 0.000 1.137 196 S CA -0.841 57.452 58.200 0.154 0.000 0.992 196 S CB 1.722 64.979 63.200 0.096 0.000 1.026 196 S HN 0.708 nan 8.310 nan 0.000 0.486 197 Q N 2.395 122.279 119.800 0.139 0.000 2.290 197 Q HA 0.645 4.982 4.340 -0.005 0.000 0.269 197 Q C -1.121 174.930 176.000 0.085 0.000 1.016 197 Q CA -0.389 55.492 55.803 0.129 0.000 0.754 197 Q CB 1.557 30.411 28.738 0.193 0.000 1.247 197 Q HN 0.952 nan 8.270 nan 0.000 0.451 198 S N 1.748 117.484 115.700 0.060 0.000 2.661 198 S HA 0.804 5.271 4.470 -0.005 0.000 0.285 198 S C -0.650 173.967 174.600 0.027 0.000 1.138 198 S CA -0.700 57.524 58.200 0.039 0.000 0.855 198 S CB 2.078 65.295 63.200 0.029 0.000 1.136 198 S HN 0.475 nan 8.310 nan 0.000 0.484 199 S N 0.000 115.710 115.700 0.017 0.000 2.498 199 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 199 S CA 0.000 58.203 58.200 0.005 0.000 1.107 199 S CB 0.000 63.201 63.200 0.002 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517