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 1yf1_1_I DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFVHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.019 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 L N 1.280 122.533 121.223 0.050 0.000 2.477 2 L HA 0.368 4.708 4.340 0.000 0.000 0.220 2 L C 0.937 177.855 176.870 0.079 0.000 1.106 2 L CA 0.016 54.887 54.840 0.051 0.000 0.851 2 L CB -0.033 42.086 42.059 0.100 0.000 0.994 2 L HN 0.729 nan 8.230 nan 0.000 0.462 3 I N 1.417 122.044 120.570 0.095 0.000 2.845 3 I HA -0.180 3.990 4.170 0.000 0.000 0.296 3 I C 1.296 177.453 176.117 0.066 0.000 1.216 3 I CA 0.760 62.118 61.300 0.097 0.000 1.438 3 I CB -0.318 37.728 38.000 0.078 0.000 1.342 3 I HN 0.368 nan 8.210 nan 0.000 0.577 4 N N 2.830 121.574 118.700 0.073 0.000 2.776 4 N HA -0.202 4.538 4.740 0.000 0.000 0.250 4 N C -0.523 175.000 175.510 0.020 0.000 1.112 4 N CA 0.731 53.810 53.050 0.048 0.000 0.733 4 N CB -0.701 37.811 38.487 0.040 0.000 1.097 4 N HN 0.920 nan 8.380 nan 0.000 0.558 5 T N -2.277 112.283 114.554 0.009 0.000 2.949 5 T HA 0.473 4.823 4.350 0.000 0.000 0.287 5 T C -0.163 174.505 174.700 -0.053 0.000 1.034 5 T CA -0.890 61.190 62.100 -0.033 0.000 1.018 5 T CB 2.502 71.332 68.868 -0.062 0.000 1.135 5 T HN 0.291 nan 8.240 nan 0.000 0.532 6 K N 1.407 121.761 120.400 -0.078 0.000 2.172 6 K HA 0.488 4.808 4.320 0.000 0.000 0.276 6 K C 0.555 177.060 176.600 -0.158 0.000 1.013 6 K CA -1.092 55.143 56.287 -0.087 0.000 0.913 6 K CB 0.479 32.939 32.500 -0.067 0.000 1.055 6 K HN 0.725 nan 8.250 nan 0.000 0.461 7 I N 0.195 120.662 120.570 -0.172 0.000 2.836 7 I HA 0.127 4.297 4.170 0.000 0.000 0.285 7 I C -0.347 175.633 176.117 -0.227 0.000 1.174 7 I CA -0.377 60.726 61.300 -0.328 0.000 1.405 7 I CB 0.551 38.372 38.000 -0.299 0.000 1.385 7 I HN 0.457 nan 8.210 nan 0.000 0.594 8 K N 3.996 124.214 120.400 -0.303 0.000 2.087 8 K HA 0.457 4.777 4.320 0.000 0.000 0.255 8 K C -2.336 174.269 176.600 0.008 0.000 0.988 8 K CA -1.464 54.731 56.287 -0.154 0.000 0.915 8 K CB 0.519 32.904 32.500 -0.192 0.000 1.043 8 K HN 0.435 nan 8.250 nan 0.000 0.457 9 P HA 0.021 nan 4.420 nan 0.000 0.269 9 P C -1.071 176.342 177.300 0.188 0.000 1.209 9 P CA 0.145 63.284 63.100 0.064 0.000 0.776 9 P CB 0.303 31.995 31.700 -0.013 0.000 0.876 10 F N -1.429 118.496 119.950 -0.042 0.000 2.779 10 F HA 0.729 5.256 4.527 0.000 0.000 0.316 10 F C -1.390 174.403 175.800 -0.012 0.000 1.164 10 F CA -1.141 56.846 58.000 -0.023 0.000 0.924 10 F CB 1.872 40.868 39.000 -0.006 0.000 1.348 10 F HN 0.092 nan 8.300 nan 0.000 0.467 11 K N 2.243 122.696 120.400 0.088 0.000 2.670 11 K HA 0.434 4.754 4.320 0.000 0.000 0.274 11 K C -2.288 174.370 176.600 0.097 0.000 1.068 11 K CA -0.409 55.856 56.287 -0.036 0.000 0.967 11 K CB 1.165 33.628 32.500 -0.062 0.000 1.297 11 K HN 0.936 nan 8.250 nan 0.000 0.477 12 N N 1.184 119.967 118.700 0.138 0.000 2.509 12 N HA 0.346 5.086 4.740 0.000 0.000 0.280 12 N C -1.474 174.040 175.510 0.007 0.000 1.306 12 N CA -0.811 52.304 53.050 0.109 0.000 0.782 12 N CB 1.478 40.088 38.487 0.205 0.000 1.493 12 N HN 0.340 nan 8.380 nan 0.000 0.498 13 Q N 0.445 120.181 119.800 -0.106 0.000 2.222 13 Q HA 0.782 5.122 4.340 0.000 0.000 0.252 13 Q C -0.928 175.001 176.000 -0.118 0.000 0.926 13 Q CA -0.596 55.019 55.803 -0.314 0.000 0.899 13 Q CB 1.865 30.011 28.738 -0.986 0.000 1.250 13 Q HN 0.698 nan 8.270 nan 0.000 0.441 14 A N 1.804 124.613 122.820 -0.019 0.000 2.515 14 A HA 0.718 5.038 4.320 0.000 0.000 0.296 14 A C -1.722 176.067 177.584 0.341 0.000 1.094 14 A CA -0.643 51.517 52.037 0.205 0.000 0.718 14 A CB 1.284 20.408 19.000 0.208 0.000 1.307 14 A HN 0.585 nan 8.150 nan 0.000 0.408 15 F N 1.313 121.444 119.950 0.301 0.000 2.427 15 F HA 0.680 5.208 4.527 0.000 0.000 0.346 15 F C 0.050 175.901 175.800 0.084 0.000 1.120 15 F CA -0.240 57.958 58.000 0.329 0.000 1.033 15 F CB 1.147 40.375 39.000 0.381 0.000 1.126 15 F HN 0.489 nan 8.300 nan 0.000 0.462 16 K N 5.860 125.851 120.400 -0.680 0.000 2.716 16 K HA 0.266 4.586 4.320 0.000 0.000 0.249 16 K C -1.030 175.161 176.600 -0.682 0.000 1.004 16 K CA -0.513 55.440 56.287 -0.556 0.000 0.968 16 K CB 0.390 32.755 32.500 -0.224 0.000 1.214 16 K HN 0.906 nan 8.250 nan 0.000 0.476 17 N N 2.892 121.130 118.700 -0.769 0.000 2.648 17 N HA -0.205 4.535 4.740 0.000 0.000 0.265 17 N C 0.444 175.671 175.510 -0.472 0.000 1.100 17 N CA 0.689 53.459 53.050 -0.467 0.000 0.715 17 N CB -0.775 37.564 38.487 -0.248 0.000 0.881 17 N HN 1.057 nan 8.380 nan 0.000 0.548 18 G N -0.203 108.234 108.800 -0.604 0.000 2.186 18 G HA2 -0.365 3.595 3.960 0.000 0.000 0.266 18 G HA3 -0.365 3.595 3.960 0.000 0.000 0.266 18 G C -0.101 174.588 174.900 -0.351 0.000 0.982 18 G CA 1.290 46.252 45.100 -0.230 0.000 0.670 18 G HN 0.894 nan 8.290 nan 0.000 0.533 19 E N -0.897 118.951 120.200 -0.586 0.000 2.340 19 E HA 0.703 5.053 4.350 0.000 0.000 0.273 19 E C -1.056 175.408 176.600 -0.227 0.000 0.891 19 E CA -1.467 54.716 56.400 -0.362 0.000 0.757 19 E CB 1.291 30.868 29.700 -0.204 0.000 1.231 19 E HN -0.044 nan 8.360 nan 0.000 0.439 20 F N 2.293 122.240 119.950 -0.005 0.000 2.404 20 F HA 0.485 5.013 4.527 0.000 0.000 0.345 20 F C 0.510 176.290 175.800 -0.032 0.000 1.110 20 F CA -1.180 56.837 58.000 0.028 0.000 1.130 20 F CB 0.760 39.815 39.000 0.092 0.000 1.129 20 F HN 0.488 nan 8.300 nan 0.000 0.500 21 I N -0.948 119.717 120.570 0.157 0.000 3.264 21 I HA 0.666 4.836 4.170 0.000 0.000 0.315 21 I C -1.253 174.871 176.117 0.011 0.000 1.154 21 I CA -1.158 60.179 61.300 0.062 0.000 0.962 21 I CB 2.525 40.554 38.000 0.048 0.000 1.265 21 I HN 0.503 nan 8.210 nan 0.000 0.463 22 E N 2.154 122.355 120.200 0.002 0.000 2.145 22 E HA 0.604 4.954 4.350 0.000 0.000 0.270 22 E C -1.789 174.809 176.600 -0.004 0.000 0.906 22 E CA -0.686 55.700 56.400 -0.023 0.000 0.761 22 E CB 1.993 31.669 29.700 -0.041 0.000 1.116 22 E HN 0.558 nan 8.360 nan 0.000 0.408 23 V N 3.792 123.715 119.914 0.016 0.000 2.630 23 V HA 0.591 4.711 4.120 0.000 0.000 0.305 23 V C 0.290 176.258 176.094 -0.210 0.000 1.046 23 V CA -0.264 62.038 62.300 0.004 0.000 0.934 23 V CB 1.617 33.524 31.823 0.141 0.000 1.003 23 V HN 0.940 nan 8.190 nan 0.000 0.451 24 T N -0.590 113.685 114.554 -0.464 0.000 2.778 24 T HA 0.338 4.688 4.350 0.000 0.000 0.293 24 T C 0.741 174.788 174.700 -1.090 0.000 1.144 24 T CA -0.094 61.392 62.100 -1.024 0.000 1.010 24 T CB 1.856 70.417 68.868 -0.512 0.000 1.325 24 T HN 0.657 nan 8.240 nan 0.000 0.515 25 E N 0.719 120.276 120.200 -1.073 0.000 2.265 25 E HA -0.146 4.204 4.350 0.000 0.000 0.196 25 E C 1.272 177.811 176.600 -0.102 0.000 0.996 25 E CA 1.003 57.242 56.400 -0.267 0.000 0.832 25 E CB -0.303 29.375 29.700 -0.037 0.000 0.756 25 E HN 0.548 nan 8.360 nan 0.000 0.491 26 K N 1.215 121.516 120.400 -0.164 0.000 2.063 26 K HA -0.126 4.194 4.320 0.000 0.000 0.208 26 K C 1.680 178.270 176.600 -0.017 0.000 1.048 26 K CA 1.408 57.651 56.287 -0.074 0.000 0.928 26 K CB -0.393 32.055 32.500 -0.087 0.000 0.713 26 K HN 0.315 nan 8.250 nan 0.000 0.442 27 D N 0.178 120.567 120.400 -0.017 0.000 2.218 27 D HA -0.108 4.532 4.640 0.000 0.000 0.204 27 D C 1.732 178.127 176.300 0.158 0.000 0.976 27 D CA 1.667 55.714 54.000 0.077 0.000 0.853 27 D CB 0.020 40.886 40.800 0.109 0.000 0.939 27 D HN 0.418 nan 8.370 nan 0.000 0.481 28 T N -1.715 112.939 114.554 0.167 0.000 3.057 28 T HA 0.005 4.355 4.350 0.000 0.000 0.254 28 T C 0.746 175.528 174.700 0.137 0.000 1.094 28 T CA -0.191 62.047 62.100 0.231 0.000 1.088 28 T CB 0.026 69.107 68.868 0.355 0.000 0.934 28 T HN 0.033 nan 8.240 nan 0.000 0.497 29 E N 1.341 121.590 120.200 0.081 0.000 2.415 29 E HA 0.404 4.754 4.350 0.000 0.000 0.263 29 E C 1.173 177.786 176.600 0.022 0.000 0.995 29 E CA 0.349 56.769 56.400 0.034 0.000 0.915 29 E CB 0.229 29.937 29.700 0.013 0.000 0.951 29 E HN 0.482 nan 8.360 nan 0.000 0.449 30 G N 2.922 111.715 108.800 -0.013 0.000 2.179 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 30 G C 0.270 175.168 174.900 -0.003 0.000 0.977 30 G CA 0.036 45.127 45.100 -0.015 0.000 0.641 30 G HN 0.440 nan 8.290 nan 0.000 0.533 31 R N -1.545 118.958 120.500 0.006 0.000 2.892 31 R HA 0.566 4.907 4.340 0.000 0.000 0.265 31 R C -1.002 175.305 176.300 0.011 0.000 1.025 31 R CA -0.845 55.293 56.100 0.064 0.000 0.982 31 R CB 1.048 31.429 30.300 0.134 0.000 1.185 31 R HN 0.115 nan 8.270 nan 0.000 0.484 32 W N 0.411 121.771 121.300 0.100 0.000 2.417 32 W HA 0.334 4.994 4.660 0.000 0.000 0.317 32 W C -0.147 176.452 176.519 0.132 0.000 1.121 32 W CA 0.188 57.600 57.345 0.112 0.000 1.208 32 W CB 1.617 31.121 29.460 0.074 0.000 1.253 32 W HN 0.343 nan 8.180 nan 0.000 0.533 33 S N 1.416 117.349 115.700 0.389 0.000 2.549 33 S HA 0.696 5.166 4.470 0.000 0.000 0.280 33 S C -1.289 173.490 174.600 0.298 0.000 1.109 33 S CA -0.941 57.447 58.200 0.313 0.000 0.905 33 S CB 1.863 65.305 63.200 0.404 0.000 1.081 33 S HN 0.129 nan 8.310 nan 0.000 0.477 34 V N 2.521 122.506 119.914 0.119 0.000 2.407 34 V HA 0.474 4.594 4.120 0.000 0.000 0.291 34 V C -1.451 174.647 176.094 0.007 0.000 1.018 34 V CA -0.493 61.895 62.300 0.146 0.000 0.842 34 V CB 0.804 32.673 31.823 0.077 0.000 0.996 34 V HN 0.840 nan 8.190 nan 0.000 0.426 35 F N 5.063 125.119 119.950 0.176 0.000 2.385 35 F HA 0.478 5.005 4.527 0.000 0.000 0.360 35 F C -0.189 175.662 175.800 0.084 0.000 1.122 35 F CA -0.377 57.622 58.000 -0.001 0.000 1.090 35 F CB 1.183 39.992 39.000 -0.318 0.000 1.150 35 F HN 0.461 nan 8.300 nan 0.000 0.472 36 F N 5.657 125.576 119.950 -0.051 0.000 2.311 36 F HA 0.491 5.018 4.527 0.000 0.000 0.371 36 F C -1.015 174.810 175.800 0.042 0.000 1.083 36 F CA -0.956 57.064 58.000 0.033 0.000 1.113 36 F CB 0.081 39.047 39.000 -0.056 0.000 1.349 36 F HN 0.185 nan 8.300 nan 0.000 0.470 37 F N 5.492 125.473 119.950 0.052 0.000 2.389 37 F HA 0.388 4.915 4.527 0.000 0.000 0.337 37 F C -0.295 175.566 175.800 0.100 0.000 1.112 37 F CA -0.158 57.888 58.000 0.078 0.000 1.192 37 F CB 0.689 39.702 39.000 0.021 0.000 1.185 37 F HN 0.447 nan 8.300 nan 0.000 0.552 38 Y N 0.788 121.224 120.300 0.226 0.000 2.597 38 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 38 Y C -2.750 173.252 175.900 0.171 0.000 1.097 38 Y CA -2.680 55.527 58.100 0.179 0.000 1.037 38 Y CB 0.778 39.404 38.460 0.277 0.000 1.305 38 Y HN 0.210 nan 8.280 nan 0.000 0.463 39 P HA 0.106 nan 4.420 nan 0.000 0.213 39 P C -0.440 176.841 177.300 -0.032 0.000 1.170 39 P CA 2.292 65.418 63.100 0.042 0.000 0.893 39 P CB 0.223 31.972 31.700 0.081 0.000 0.784 40 A N -1.606 121.256 122.820 0.070 0.000 2.594 40 A HA 0.446 4.766 4.320 0.000 0.000 0.296 40 A C -1.584 175.951 177.584 -0.081 0.000 1.061 40 A CA -0.647 51.376 52.037 -0.023 0.000 0.689 40 A CB 0.410 19.376 19.000 -0.057 0.000 1.280 40 A HN -0.146 nan 8.150 nan 0.000 0.406 41 D N -0.036 120.140 120.400 -0.374 0.000 2.344 41 D HA 0.555 5.195 4.640 0.000 0.000 0.244 41 D C 0.367 176.199 176.300 -0.779 0.000 1.134 41 D CA 0.449 53.628 54.000 -1.368 0.000 0.930 41 D CB -0.114 39.958 40.800 -1.215 0.000 1.175 41 D HN 0.561 nan 8.370 nan 0.000 0.437 42 F N -2.062 117.336 119.950 -0.921 0.000 3.034 42 F HA -0.285 4.242 4.527 0.000 0.000 0.286 42 F C 1.048 176.761 175.800 -0.145 0.000 0.804 42 F CA 0.628 58.482 58.000 -0.243 0.000 1.161 42 F CB -2.248 36.623 39.000 -0.216 0.000 1.317 42 F HN 0.284 nan 8.300 nan 0.000 0.453 43 T N -3.070 111.472 114.554 -0.020 0.000 2.810 43 T HA 0.471 4.821 4.350 0.000 0.000 0.277 43 T C 0.446 175.142 174.700 -0.007 0.000 0.973 43 T CA -0.575 61.416 62.100 -0.182 0.000 0.949 43 T CB 0.728 69.539 68.868 -0.095 0.000 1.075 43 T HN -0.009 nan 8.240 nan 0.000 0.537 44 F N -0.082 119.944 119.950 0.126 0.000 2.701 44 F HA 0.402 4.929 4.527 0.000 0.000 0.295 44 F C 0.285 176.150 175.800 0.109 0.000 1.165 44 F CA -1.365 56.704 58.000 0.116 0.000 1.399 44 F CB -0.940 38.112 39.000 0.088 0.000 0.996 44 F HN 0.161 nan 8.300 nan 0.000 0.513 45 V N 0.112 120.168 119.914 0.237 0.000 2.481 45 V HA 0.161 4.281 4.120 0.000 0.000 0.286 45 V C 0.348 176.552 176.094 0.183 0.000 1.042 45 V CA -1.280 61.132 62.300 0.187 0.000 0.928 45 V CB 1.308 33.223 31.823 0.154 0.000 0.986 45 V HN 0.235 nan 8.190 nan 0.000 0.462 46 C N 7.045 126.429 119.300 0.140 0.000 2.590 46 C HA 0.104 4.564 4.460 0.000 0.000 0.411 46 C C -0.668 174.378 174.990 0.094 0.000 1.420 46 C CA -0.498 58.582 59.018 0.104 0.000 1.643 46 C CB -0.454 27.331 27.740 0.075 0.000 2.528 46 C HN 0.757 nan 8.230 nan 0.000 0.606 47 P HA -0.001 nan 4.420 nan 0.000 0.247 47 P C 1.317 178.587 177.300 -0.051 0.000 1.225 47 P CA 0.677 63.763 63.100 -0.022 0.000 0.768 47 P CB -0.162 31.449 31.700 -0.149 0.000 1.020 48 T N 0.581 115.134 114.554 -0.002 0.000 2.493 48 T HA -0.292 4.058 4.350 0.000 0.000 0.256 48 T C 1.527 176.225 174.700 -0.004 0.000 1.195 48 T CA 1.908 64.008 62.100 0.000 0.000 1.183 48 T CB -0.857 68.031 68.868 0.033 0.000 0.863 48 T HN 0.372 nan 8.240 nan 0.000 0.418 49 E N 0.849 121.081 120.200 0.052 0.000 2.108 49 E HA -0.180 4.171 4.350 0.000 0.000 0.203 49 E C 2.319 178.852 176.600 -0.112 0.000 1.022 49 E CA 1.353 57.805 56.400 0.087 0.000 0.823 49 E CB -0.491 29.407 29.700 0.331 0.000 0.744 49 E HN 0.421 nan 8.360 nan 0.000 0.456 50 L N 0.279 121.394 121.223 -0.180 0.000 2.083 50 L HA -0.120 4.220 4.340 0.000 0.000 0.209 50 L C 2.585 179.333 176.870 -0.202 0.000 1.083 50 L CA 1.212 55.855 54.840 -0.328 0.000 0.752 50 L CB -0.624 41.233 42.059 -0.336 0.000 0.899 50 L HN 0.246 nan 8.230 nan 0.000 0.433 51 G N -0.350 108.353 108.800 -0.161 0.000 2.433 51 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 51 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 51 G C 1.111 175.980 174.900 -0.052 0.000 1.186 51 G CA 0.884 45.914 45.100 -0.117 0.000 0.779 51 G HN 0.296 nan 8.290 nan 0.000 0.543 52 D N 0.368 120.754 120.400 -0.024 0.000 2.133 52 D HA -0.120 4.520 4.640 0.000 0.000 0.195 52 D C 2.714 179.087 176.300 0.123 0.000 0.997 52 D CA 0.959 54.995 54.000 0.061 0.000 0.840 52 D CB -0.633 40.211 40.800 0.074 0.000 0.947 52 D HN 0.217 nan 8.370 nan 0.000 0.452 53 V N 1.265 121.165 119.914 -0.024 0.000 2.427 53 V HA -0.212 3.908 4.120 0.000 0.000 0.248 53 V C 2.510 178.670 176.094 0.110 0.000 1.051 53 V CA 1.603 63.870 62.300 -0.054 0.000 1.048 53 V CB -0.795 30.775 31.823 -0.422 0.000 0.666 53 V HN 0.196 nan 8.190 nan 0.000 0.456 54 A N 0.239 123.130 122.820 0.120 0.000 1.883 54 A HA -0.273 4.047 4.320 0.000 0.000 0.217 54 A C 1.974 179.632 177.584 0.123 0.000 1.186 54 A CA 2.065 54.188 52.037 0.143 0.000 0.624 54 A CB -0.737 18.242 19.000 -0.035 0.000 0.822 54 A HN 0.528 nan 8.150 nan 0.000 0.444 55 D N -0.595 119.830 120.400 0.043 0.000 2.190 55 D HA -0.152 4.488 4.640 0.000 0.000 0.200 55 D C 1.293 177.523 176.300 -0.115 0.000 0.992 55 D CA 1.336 55.302 54.000 -0.057 0.000 0.854 55 D CB -0.428 40.291 40.800 -0.134 0.000 0.936 55 D HN 0.687 nan 8.370 nan 0.000 0.462 56 H N -1.613 117.484 119.070 0.045 0.000 2.586 56 H HA 0.010 4.566 4.556 0.000 0.000 0.273 56 H C 1.251 176.616 175.328 0.061 0.000 0.997 56 H CA -0.207 55.858 56.048 0.029 0.000 1.177 56 H CB 0.297 30.062 29.762 0.005 0.000 1.471 56 H HN 0.146 nan 8.280 nan 0.000 0.538 57 Y N 2.503 122.850 120.300 0.078 0.000 2.165 57 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 57 Y C 2.485 178.398 175.900 0.023 0.000 1.155 57 Y CA 1.699 59.834 58.100 0.058 0.000 1.164 57 Y CB -0.025 38.501 38.460 0.111 0.000 0.978 57 Y HN 0.172 nan 8.280 nan 0.000 0.513 58 E N -0.059 120.082 120.200 -0.098 0.000 2.085 58 E HA -0.293 4.057 4.350 0.000 0.000 0.194 58 E C 2.198 178.695 176.600 -0.171 0.000 0.994 58 E CA 1.518 57.811 56.400 -0.179 0.000 0.801 58 E CB -0.225 29.429 29.700 -0.078 0.000 0.743 58 E HN 0.693 nan 8.360 nan 0.000 0.453 59 E N 0.176 120.322 120.200 -0.090 0.000 2.152 59 E HA -0.156 4.194 4.350 0.000 0.000 0.192 59 E C 2.314 178.863 176.600 -0.085 0.000 0.983 59 E CA 0.393 56.756 56.400 -0.062 0.000 0.818 59 E CB 0.032 29.733 29.700 0.001 0.000 0.758 59 E HN 0.283 nan 8.360 nan 0.000 0.467 60 L N 0.748 121.912 121.223 -0.099 0.000 2.017 60 L HA -0.216 4.124 4.340 0.000 0.000 0.208 60 L C 2.802 179.574 176.870 -0.163 0.000 1.073 60 L CA 1.046 55.823 54.840 -0.105 0.000 0.745 60 L CB -0.355 41.671 42.059 -0.055 0.000 0.894 60 L HN 0.182 nan 8.230 nan 0.000 0.432 61 Q N 0.004 119.618 119.800 -0.310 0.000 2.124 61 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 61 Q C 2.152 178.059 176.000 -0.156 0.000 0.977 61 Q CA 1.450 57.079 55.803 -0.289 0.000 0.850 61 Q CB -0.215 28.245 28.738 -0.463 0.000 0.901 61 Q HN 0.436 nan 8.270 nan 0.000 0.429 62 K N 0.634 120.949 120.400 -0.141 0.000 2.103 62 K HA -0.102 4.218 4.320 0.000 0.000 0.207 62 K C 1.808 178.369 176.600 -0.066 0.000 1.048 62 K CA 0.849 57.083 56.287 -0.088 0.000 0.930 62 K CB -0.028 32.427 32.500 -0.076 0.000 0.716 62 K HN 0.143 nan 8.250 nan 0.000 0.444 63 L N -0.147 121.030 121.223 -0.076 0.000 2.599 63 L HA 0.141 4.481 4.340 0.000 0.000 0.230 63 L C 0.841 177.686 176.870 -0.043 0.000 1.141 63 L CA 0.374 55.169 54.840 -0.075 0.000 0.877 63 L CB 0.139 42.129 42.059 -0.114 0.000 1.009 63 L HN 0.535 nan 8.230 nan 0.000 0.447 64 G N 0.561 109.355 108.800 -0.011 0.000 2.182 64 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 64 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 64 G C -0.163 174.819 174.900 0.138 0.000 1.042 64 G CA -0.020 45.120 45.100 0.066 0.000 0.775 64 G HN 0.116 nan 8.290 nan 0.000 0.501 65 V N 1.064 121.018 119.914 0.067 0.000 2.409 65 V HA 0.454 4.575 4.120 0.000 0.000 0.291 65 V C -0.274 175.851 176.094 0.052 0.000 1.020 65 V CA -1.125 61.247 62.300 0.119 0.000 0.848 65 V CB 1.740 33.596 31.823 0.056 0.000 0.990 65 V HN 0.293 nan 8.190 nan 0.000 0.430 66 D N 2.973 123.408 120.400 0.058 0.000 2.294 66 D HA 0.600 5.240 4.640 0.000 0.000 0.250 66 D C -0.559 175.607 176.300 -0.224 0.000 1.058 66 D CA -0.155 53.796 54.000 -0.081 0.000 0.950 66 D CB 2.607 43.311 40.800 -0.160 0.000 1.158 66 D HN 0.256 nan 8.370 nan 0.000 0.453 67 V N 1.606 121.283 119.914 -0.395 0.000 2.638 67 V HA 0.318 4.438 4.120 0.000 0.000 0.306 67 V C -1.309 174.316 176.094 -0.782 0.000 1.052 67 V CA -0.753 61.226 62.300 -0.535 0.000 0.885 67 V CB 1.340 32.819 31.823 -0.573 0.000 0.999 67 V HN 0.400 nan 8.190 nan 0.000 0.424 68 Y N 2.043 122.117 120.300 -0.378 0.000 2.327 68 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 68 Y C 0.609 176.379 175.900 -0.217 0.000 0.999 68 Y CA -0.729 57.208 58.100 -0.271 0.000 1.195 68 Y CB 1.997 40.209 38.460 -0.413 0.000 1.132 68 Y HN 0.663 nan 8.280 nan 0.000 0.455 69 S N 1.605 117.353 115.700 0.079 0.000 2.610 69 S HA 0.843 5.313 4.470 0.000 0.000 0.273 69 S C -0.580 174.123 174.600 0.172 0.000 1.274 69 S CA -0.634 57.692 58.200 0.210 0.000 1.023 69 S CB 1.683 65.088 63.200 0.343 0.000 0.962 69 S HN 0.359 nan 8.310 nan 0.000 0.523 70 V N 1.616 121.588 119.914 0.096 0.000 2.733 70 V HA 0.777 4.897 4.120 0.000 0.000 0.306 70 V C -0.303 175.617 176.094 -0.291 0.000 1.084 70 V CA -0.496 61.706 62.300 -0.162 0.000 0.905 70 V CB 1.610 33.010 31.823 -0.704 0.000 1.010 70 V HN 1.245 nan 8.190 nan 0.000 0.424 71 S N 1.021 116.607 115.700 -0.190 0.000 2.618 71 S HA 0.500 4.970 4.470 0.000 0.000 0.277 71 S C 0.451 175.035 174.600 -0.027 0.000 1.138 71 S CA 0.090 58.109 58.200 -0.302 0.000 0.844 71 S CB 1.960 64.775 63.200 -0.642 0.000 1.127 71 S HN 1.076 nan 8.310 nan 0.000 0.474 72 T N -1.507 113.025 114.554 -0.035 0.000 3.252 72 T HA 0.188 4.538 4.350 0.000 0.000 0.250 72 T C 0.041 174.725 174.700 -0.027 0.000 1.123 72 T CA -0.079 62.023 62.100 0.002 0.000 1.006 72 T CB -0.754 68.117 68.868 0.005 0.000 0.992 72 T HN 0.574 nan 8.240 nan 0.000 0.547 73 D N 2.992 123.353 120.400 -0.065 0.000 2.371 73 D HA 0.201 4.841 4.640 0.000 0.000 0.242 73 D C 0.788 176.970 176.300 -0.197 0.000 1.218 73 D CA 0.213 54.133 54.000 -0.134 0.000 0.945 73 D CB 1.300 41.990 40.800 -0.183 0.000 1.137 73 D HN 0.473 nan 8.370 nan 0.000 0.464 74 T N -1.909 112.538 114.554 -0.179 0.000 2.847 74 T HA 0.057 4.407 4.350 0.000 0.000 0.279 74 T C 1.502 176.005 174.700 -0.328 0.000 0.984 74 T CA -0.550 61.478 62.100 -0.120 0.000 0.988 74 T CB 0.754 69.633 68.868 0.019 0.000 1.040 74 T HN 0.450 nan 8.240 nan 0.000 0.528 75 H N -0.038 118.828 119.070 -0.339 0.000 2.521 75 H HA 0.004 4.560 4.556 0.000 0.000 0.286 75 H C 1.404 176.569 175.328 -0.272 0.000 1.034 75 H CA 0.819 56.686 56.048 -0.301 0.000 1.278 75 H CB -0.753 28.759 29.762 -0.417 0.000 1.386 75 H HN 0.644 nan 8.280 nan 0.000 0.567 76 F N 1.122 120.667 119.950 -0.674 0.000 2.146 76 F HA -0.097 4.430 4.527 0.000 0.000 0.298 76 F C 2.760 178.526 175.800 -0.055 0.000 1.096 76 F CA 0.833 58.657 58.000 -0.293 0.000 1.275 76 F CB -0.379 38.441 39.000 -0.300 0.000 1.008 76 F HN -0.021 nan 8.300 nan 0.000 0.480 77 V N -0.333 119.639 119.914 0.097 0.000 2.407 77 V HA -0.298 3.822 4.120 0.000 0.000 0.248 77 V C 2.393 178.651 176.094 0.273 0.000 1.055 77 V CA 1.836 64.235 62.300 0.164 0.000 1.049 77 V CB -0.736 31.125 31.823 0.063 0.000 0.662 77 V HN 0.357 nan 8.190 nan 0.000 0.455 78 H N 0.422 119.606 119.070 0.190 0.000 2.321 78 H HA -0.169 4.387 4.556 0.000 0.000 0.300 78 H C 2.272 177.583 175.328 -0.029 0.000 1.087 78 H CA 1.949 58.127 56.048 0.216 0.000 1.319 78 H CB -0.363 29.565 29.762 0.278 0.000 1.379 78 H HN 0.420 nan 8.280 nan 0.000 0.501 79 K N 0.738 121.020 120.400 -0.195 0.000 2.020 79 K HA -0.153 4.167 4.320 0.000 0.000 0.212 79 K C 2.336 178.809 176.600 -0.211 0.000 1.050 79 K CA 1.554 57.316 56.287 -0.876 0.000 0.929 79 K CB -0.156 32.116 32.500 -0.380 0.000 0.714 79 K HN 0.203 nan 8.250 nan 0.000 0.443 80 A N 0.034 122.927 122.820 0.122 0.000 1.972 80 A HA -0.170 4.150 4.320 0.000 0.000 0.219 80 A C 1.861 179.732 177.584 0.478 0.000 1.169 80 A CA 1.316 53.530 52.037 0.295 0.000 0.635 80 A CB -0.878 18.328 19.000 0.344 0.000 0.810 80 A HN 0.718 nan 8.150 nan 0.000 0.446 81 W N 0.010 121.386 121.300 0.126 0.000 2.409 81 W HA -0.095 4.565 4.660 0.000 0.000 0.299 81 W C 1.942 178.387 176.519 -0.122 0.000 1.203 81 W CA 1.410 58.587 57.345 -0.280 0.000 1.298 81 W CB -0.852 28.326 29.460 -0.471 0.000 1.127 81 W HN 0.619 nan 8.180 nan 0.000 0.528 82 H N -0.718 118.333 119.070 -0.032 0.000 2.557 82 H HA -0.042 4.514 4.556 0.000 0.000 0.287 82 H C 1.266 176.543 175.328 -0.085 0.000 1.043 82 H CA 1.871 57.836 56.048 -0.139 0.000 1.226 82 H CB 0.047 29.744 29.762 -0.108 0.000 1.361 82 H HN -0.078 nan 8.280 nan 0.000 0.592 83 S N -2.331 113.354 115.700 -0.025 0.000 2.666 83 S HA 0.087 4.557 4.470 0.000 0.000 0.239 83 S C 1.376 175.988 174.600 0.021 0.000 1.031 83 S CA 0.241 58.424 58.200 -0.029 0.000 1.015 83 S CB 0.607 63.837 63.200 0.049 0.000 0.981 83 S HN 0.329 nan 8.310 nan 0.000 0.547 84 S N 1.182 116.918 115.700 0.060 0.000 2.520 84 S HA 0.311 4.781 4.470 0.000 0.000 0.219 84 S C 0.439 175.057 174.600 0.031 0.000 1.028 84 S CA -0.125 58.159 58.200 0.139 0.000 0.921 84 S CB 0.317 63.770 63.200 0.421 0.000 0.844 84 S HN 0.321 nan 8.310 nan 0.000 0.495 85 S N 0.651 116.272 115.700 -0.132 0.000 2.532 85 S HA 0.408 4.878 4.470 0.000 0.000 0.299 85 S C 0.422 174.874 174.600 -0.248 0.000 1.105 85 S CA -0.531 57.544 58.200 -0.208 0.000 1.018 85 S CB 1.673 64.633 63.200 -0.400 0.000 1.021 85 S HN 0.435 nan 8.310 nan 0.000 0.483 86 E N 3.008 123.103 120.200 -0.175 0.000 2.110 86 E HA -0.128 4.222 4.350 0.000 0.000 0.193 86 E C 1.139 177.613 176.600 -0.210 0.000 0.988 86 E CA 1.901 58.200 56.400 -0.169 0.000 0.804 86 E CB -0.182 29.452 29.700 -0.110 0.000 0.745 86 E HN 0.822 nan 8.360 nan 0.000 0.458 87 T N 1.677 116.096 114.554 -0.225 0.000 2.643 87 T HA -0.127 4.223 4.350 0.000 0.000 0.264 87 T C 1.866 176.361 174.700 -0.342 0.000 1.045 87 T CA 1.219 63.172 62.100 -0.245 0.000 1.155 87 T CB -0.117 68.611 68.868 -0.234 0.000 0.863 87 T HN 0.147 nan 8.240 nan 0.000 0.420 88 I N 2.092 122.361 120.570 -0.502 0.000 2.264 88 I HA -0.110 4.060 4.170 0.000 0.000 0.248 88 I C 2.912 178.782 176.117 -0.412 0.000 1.111 88 I CA 0.875 61.810 61.300 -0.608 0.000 1.382 88 I CB -1.750 35.620 38.000 -1.050 0.000 1.060 88 I HN 0.198 nan 8.210 nan 0.000 0.418 89 A N 0.714 123.243 122.820 -0.485 0.000 2.076 89 A HA -0.210 4.110 4.320 0.000 0.000 0.220 89 A C 2.252 179.617 177.584 -0.366 0.000 1.160 89 A CA 1.360 52.996 52.037 -0.668 0.000 0.653 89 A CB -0.548 18.180 19.000 -0.453 0.000 0.801 89 A HN 0.430 nan 8.150 nan 0.000 0.455 90 K N -0.591 119.665 120.400 -0.240 0.000 2.288 90 K HA 0.116 4.436 4.320 0.000 0.000 0.201 90 K C 0.031 176.532 176.600 -0.165 0.000 1.048 90 K CA 0.163 56.356 56.287 -0.158 0.000 0.956 90 K CB -0.154 32.257 32.500 -0.149 0.000 0.746 90 K HN 0.500 nan 8.250 nan 0.000 0.461 91 I N 2.002 122.432 120.570 -0.233 0.000 2.683 91 I HA -0.114 4.056 4.170 0.000 0.000 0.286 91 I C 1.091 176.918 176.117 -0.483 0.000 1.175 91 I CA 0.809 61.752 61.300 -0.596 0.000 1.429 91 I CB 0.521 38.044 38.000 -0.795 0.000 1.371 91 I HN 0.048 nan 8.210 nan 0.000 0.569 92 K N 5.321 125.294 120.400 -0.711 0.000 2.477 92 K HA 0.130 4.450 4.320 0.000 0.000 0.208 92 K C -0.700 175.556 176.600 -0.573 0.000 1.117 92 K CA -0.221 55.805 56.287 -0.436 0.000 1.039 92 K CB 0.655 33.088 32.500 -0.111 0.000 0.937 92 K HN 0.541 nan 8.250 nan 0.000 0.570 93 Y N -0.147 119.714 120.300 -0.732 0.000 2.432 93 Y HA 0.652 5.202 4.550 0.000 0.000 0.322 93 Y C 0.170 175.853 175.900 -0.362 0.000 1.246 93 Y CA -2.105 55.571 58.100 -0.706 0.000 1.268 93 Y CB 0.285 38.165 38.460 -0.967 0.000 1.276 93 Y HN -0.143 nan 8.280 nan 0.000 0.499 94 A N 3.254 126.054 122.820 -0.033 0.000 2.492 94 A HA 0.366 4.686 4.320 0.000 0.000 0.254 94 A C -0.272 177.422 177.584 0.184 0.000 1.091 94 A CA -0.433 51.643 52.037 0.065 0.000 0.768 94 A CB -0.628 18.479 19.000 0.178 0.000 1.028 94 A HN 0.805 nan 8.150 nan 0.000 0.498 95 M N 4.284 123.980 119.600 0.161 0.000 2.152 95 M HA 0.285 4.765 4.480 0.000 0.000 0.354 95 M C -0.609 175.845 176.300 0.256 0.000 1.173 95 M CA 0.208 55.589 55.300 0.135 0.000 1.110 95 M CB 0.228 32.849 32.600 0.036 0.000 1.366 95 M HN 0.534 nan 8.290 nan 0.000 0.415 96 I N 1.836 122.556 120.570 0.250 0.000 2.575 96 I HA 0.259 4.429 4.170 0.000 0.000 0.285 96 I C 0.990 177.362 176.117 0.424 0.000 1.085 96 I CA -0.141 61.334 61.300 0.292 0.000 1.403 96 I CB 0.948 39.066 38.000 0.196 0.000 1.409 96 I HN 0.651 nan 8.210 nan 0.000 0.557 97 G N 2.936 111.926 108.800 0.318 0.000 2.368 97 G HA2 0.355 4.315 3.960 0.000 0.000 0.320 97 G HA3 0.355 4.315 3.960 0.000 0.000 0.320 97 G C -0.789 174.190 174.900 0.132 0.000 1.158 97 G CA -0.137 45.083 45.100 0.200 0.000 0.912 97 G HN 0.675 nan 8.290 nan 0.000 0.456 98 D N 2.477 122.940 120.400 0.105 0.000 2.886 98 D HA 0.272 4.912 4.640 0.000 0.000 0.355 98 D C -0.956 175.383 176.300 0.065 0.000 1.274 98 D CA -1.594 52.463 54.000 0.095 0.000 0.836 98 D CB 1.180 42.053 40.800 0.121 0.000 1.109 98 D HN 0.191 nan 8.370 nan 0.000 0.488 99 P HA -0.158 nan 4.420 nan 0.000 0.219 99 P C 1.227 178.548 177.300 0.034 0.000 1.146 99 P CA 1.194 64.314 63.100 0.035 0.000 0.808 99 P CB -0.066 31.658 31.700 0.040 0.000 0.779 100 T N -5.364 109.215 114.554 0.042 0.000 3.100 100 T HA 0.287 4.637 4.350 0.000 0.000 0.253 100 T C 1.669 176.388 174.700 0.033 0.000 1.118 100 T CA 0.748 62.869 62.100 0.035 0.000 1.058 100 T CB -1.025 67.865 68.868 0.037 0.000 0.953 100 T HN 0.241 nan 8.240 nan 0.000 0.515 101 G N 0.871 109.698 108.800 0.044 0.000 2.189 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 101 G C 1.296 176.222 174.900 0.044 0.000 0.975 101 G CA 0.512 45.638 45.100 0.043 0.000 0.644 101 G HN 1.104 nan 8.290 nan 0.000 0.537 102 A N -0.189 122.660 122.820 0.048 0.000 1.865 102 A HA 0.142 4.462 4.320 0.000 0.000 0.217 102 A C 2.400 180.014 177.584 0.051 0.000 1.191 102 A CA 2.410 54.472 52.037 0.041 0.000 0.623 102 A CB -0.377 18.654 19.000 0.053 0.000 0.826 102 A HN 1.307 nan 8.150 nan 0.000 0.444 103 L N -0.178 121.100 121.223 0.092 0.000 2.017 103 L HA -0.120 4.220 4.340 0.000 0.000 0.208 103 L C 2.507 179.493 176.870 0.193 0.000 1.073 103 L CA 2.857 57.757 54.840 0.100 0.000 0.745 103 L CB -1.203 40.900 42.059 0.074 0.000 0.894 103 L HN 0.414 nan 8.230 nan 0.000 0.432 104 T N -0.166 114.511 114.554 0.204 0.000 2.684 104 T HA -0.204 4.146 4.350 0.000 0.000 0.267 104 T C 1.956 176.595 174.700 -0.102 0.000 1.036 104 T CA 1.748 63.874 62.100 0.043 0.000 1.148 104 T CB -0.255 68.652 68.868 0.064 0.000 0.863 104 T HN 0.370 nan 8.240 nan 0.000 0.436 105 R N 1.014 121.486 120.500 -0.047 0.000 2.148 105 R HA 0.010 4.350 4.340 0.000 0.000 0.227 105 R C 2.293 178.523 176.300 -0.116 0.000 1.103 105 R CA 0.865 56.920 56.100 -0.075 0.000 0.983 105 R CB -0.316 29.956 30.300 -0.047 0.000 0.874 105 R HN 0.345 nan 8.270 nan 0.000 0.451 106 N N 0.578 119.202 118.700 -0.127 0.000 2.120 106 N HA -0.135 4.605 4.740 0.000 0.000 0.188 106 N C 1.041 176.292 175.510 -0.431 0.000 1.024 106 N CA 1.294 54.190 53.050 -0.258 0.000 0.852 106 N CB -0.208 38.100 38.487 -0.299 0.000 1.003 106 N HN 0.138 nan 8.380 nan 0.000 0.424 107 F N 0.710 120.398 119.950 -0.438 0.000 2.731 107 F HA 0.065 4.592 4.527 0.000 0.000 0.304 107 F C 0.419 175.979 175.800 -0.400 0.000 1.133 107 F CA -0.319 57.299 58.000 -0.637 0.000 1.380 107 F CB -0.337 37.974 39.000 -1.148 0.000 1.079 107 F HN -0.057 nan 8.300 nan 0.000 0.550 108 D N 1.511 121.819 120.400 -0.154 0.000 2.697 108 D HA -0.330 4.310 4.640 0.000 0.000 0.235 108 D C 0.332 176.589 176.300 -0.072 0.000 1.167 108 D CA 0.759 54.704 54.000 -0.091 0.000 0.656 108 D CB -1.352 39.413 40.800 -0.059 0.000 1.025 108 D HN 0.512 nan 8.370 nan 0.000 0.419 109 N N -0.231 118.377 118.700 -0.153 0.000 2.365 109 N HA 0.114 4.855 4.740 0.000 0.000 0.257 109 N C -0.296 175.125 175.510 -0.149 0.000 1.287 109 N CA -0.604 52.339 53.050 -0.179 0.000 0.882 109 N CB 0.126 38.358 38.487 -0.425 0.000 1.250 109 N HN 0.186 nan 8.380 nan 0.000 0.507 110 M N 1.471 121.014 119.600 -0.094 0.000 2.264 110 M HA 0.309 4.789 4.480 0.000 0.000 0.352 110 M C -0.468 175.811 176.300 -0.036 0.000 1.173 110 M CA -0.194 55.072 55.300 -0.056 0.000 1.075 110 M CB 0.765 33.340 32.600 -0.042 0.000 1.621 110 M HN -0.096 nan 8.290 nan 0.000 0.457 111 R N 3.825 124.311 120.500 -0.023 0.000 2.593 111 R HA 0.127 4.467 4.340 0.000 0.000 0.282 111 R C 0.494 176.786 176.300 -0.013 0.000 1.300 111 R CA -0.416 55.675 56.100 -0.016 0.000 1.221 111 R CB 0.045 30.340 30.300 -0.009 0.000 1.157 111 R HN 0.699 nan 8.270 nan 0.000 0.555 112 E N 1.803 121.994 120.200 -0.015 0.000 2.147 112 E HA -0.252 4.098 4.350 0.000 0.000 0.199 112 E C 1.114 177.708 176.600 -0.010 0.000 1.005 112 E CA 1.611 58.003 56.400 -0.013 0.000 0.810 112 E CB 0.076 29.768 29.700 -0.014 0.000 0.736 112 E HN 0.657 nan 8.360 nan 0.000 0.460 113 D N -0.358 120.037 120.400 -0.009 0.000 2.363 113 D HA -0.096 4.544 4.640 0.000 0.000 0.226 113 D C 1.022 177.318 176.300 -0.007 0.000 1.020 113 D CA 0.484 54.480 54.000 -0.007 0.000 0.892 113 D CB 0.010 40.807 40.800 -0.005 0.000 0.900 113 D HN 0.295 nan 8.370 nan 0.000 0.531 114 E N -0.614 119.582 120.200 -0.007 0.000 2.441 114 E HA 0.236 4.586 4.350 0.000 0.000 0.212 114 E C 1.200 177.794 176.600 -0.010 0.000 0.840 114 E CA 0.378 56.773 56.400 -0.008 0.000 1.143 114 E CB 0.946 30.642 29.700 -0.006 0.000 1.153 114 E HN 0.299 nan 8.360 nan 0.000 0.539 115 G N 1.775 110.569 108.800 -0.009 0.000 2.159 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 115 G C 0.092 174.987 174.900 -0.008 0.000 0.977 115 G CA 0.412 45.507 45.100 -0.008 0.000 0.652 115 G HN 0.113 nan 8.290 nan 0.000 0.531 116 L N 0.000 121.218 121.223 -0.008 0.000 2.333 116 L HA 0.848 5.188 4.340 0.000 0.000 0.269 116 L C 0.799 177.670 176.870 0.002 0.000 1.010 116 L CA -0.793 54.042 54.840 -0.008 0.000 0.818 116 L CB 1.898 43.951 42.059 -0.010 0.000 1.306 116 L HN 0.237 nan 8.230 nan 0.000 0.430 117 A N 0.630 123.461 122.820 0.018 0.000 2.322 117 A HA 0.344 4.664 4.320 0.000 0.000 0.269 117 A C -0.459 177.144 177.584 0.032 0.000 1.094 117 A CA -0.511 51.545 52.037 0.033 0.000 0.807 117 A CB 0.261 19.354 19.000 0.155 0.000 1.047 117 A HN 0.708 nan 8.150 nan 0.000 0.487 118 D N 0.287 120.687 120.400 0.001 0.000 2.358 118 D HA 0.204 4.844 4.640 0.000 0.000 0.244 118 D C -0.037 176.281 176.300 0.030 0.000 1.163 118 D CA 0.119 54.123 54.000 0.006 0.000 0.945 118 D CB 0.565 41.352 40.800 -0.023 0.000 1.152 118 D HN 0.442 nan 8.370 nan 0.000 0.451 119 R N 0.605 121.112 120.500 0.011 0.000 2.309 119 R HA 0.496 4.836 4.340 0.000 0.000 0.331 119 R C -0.288 175.948 176.300 -0.106 0.000 1.116 119 R CA -0.271 55.814 56.100 -0.024 0.000 0.970 119 R CB 0.389 30.680 30.300 -0.017 0.000 1.024 119 R HN 0.238 nan 8.270 nan 0.000 0.472 120 A N 2.119 124.870 122.820 -0.115 0.000 2.498 120 A HA 0.693 5.013 4.320 0.000 0.000 0.298 120 A C -0.715 176.728 177.584 -0.234 0.000 1.075 120 A CA -0.692 51.218 52.037 -0.213 0.000 0.714 120 A CB 2.256 21.149 19.000 -0.177 0.000 1.299 120 A HN 0.443 nan 8.150 nan 0.000 0.407 121 T N 1.240 115.569 114.554 -0.375 0.000 2.881 121 T HA 0.641 4.991 4.350 0.000 0.000 0.290 121 T C -1.421 173.125 174.700 -0.257 0.000 1.000 121 T CA 0.057 62.050 62.100 -0.179 0.000 0.978 121 T CB 0.407 69.202 68.868 -0.121 0.000 0.997 121 T HN 0.355 nan 8.240 nan 0.000 0.443 122 F N 1.543 121.584 119.950 0.152 0.000 2.507 122 F HA 0.604 5.131 4.527 0.000 0.000 0.325 122 F C -0.120 175.850 175.800 0.282 0.000 1.116 122 F CA -1.058 57.067 58.000 0.208 0.000 0.930 122 F CB 1.694 40.815 39.000 0.203 0.000 1.146 122 F HN 0.177 nan 8.300 nan 0.000 0.447 123 V N 4.540 124.711 119.914 0.428 0.000 2.347 123 V HA 0.482 4.602 4.120 0.000 0.000 0.280 123 V C -0.521 175.839 176.094 0.443 0.000 1.021 123 V CA -0.705 61.842 62.300 0.413 0.000 0.847 123 V CB 1.488 33.511 31.823 0.334 0.000 0.990 123 V HN 0.512 nan 8.190 nan 0.000 0.444 124 V N 4.924 125.109 119.914 0.452 0.000 2.417 124 V HA 0.404 4.524 4.120 0.000 0.000 0.291 124 V C -0.117 176.009 176.094 0.054 0.000 1.024 124 V CA -0.870 61.613 62.300 0.305 0.000 0.861 124 V CB 1.860 33.922 31.823 0.398 0.000 0.985 124 V HN 1.002 nan 8.190 nan 0.000 0.436 125 D N 5.589 125.824 120.400 -0.274 0.000 2.411 125 D HA 0.272 4.912 4.640 0.000 0.000 0.251 125 D C -2.017 173.889 176.300 -0.657 0.000 1.201 125 D CA -2.146 51.229 54.000 -1.041 0.000 0.996 125 D CB 0.606 40.816 40.800 -0.984 0.000 1.101 125 D HN 0.184 nan 8.370 nan 0.000 0.504 126 P HA -0.119 nan 4.420 nan 0.000 0.219 126 P C 0.659 177.845 177.300 -0.191 0.000 1.146 126 P CA 1.503 64.382 63.100 -0.367 0.000 0.808 126 P CB 0.118 31.625 31.700 -0.322 0.000 0.779 127 Q N -1.747 117.938 119.800 -0.191 0.000 2.365 127 Q HA 0.302 4.642 4.340 0.000 0.000 0.203 127 Q C 1.388 177.343 176.000 -0.075 0.000 0.929 127 Q CA 0.742 56.482 55.803 -0.105 0.000 0.948 127 Q CB -0.769 27.916 28.738 -0.089 0.000 1.043 127 Q HN 0.189 nan 8.270 nan 0.000 0.505 128 G N -0.145 108.608 108.800 -0.079 0.000 2.159 128 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 128 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 128 G C -0.098 174.791 174.900 -0.017 0.000 0.977 128 G CA -0.226 44.862 45.100 -0.020 0.000 0.652 128 G HN 0.242 nan 8.290 nan 0.000 0.531 129 I N 1.717 122.263 120.570 -0.039 0.000 2.396 129 I HA 0.315 4.485 4.170 0.000 0.000 0.289 129 I C 1.325 177.475 176.117 0.056 0.000 1.056 129 I CA -1.617 59.680 61.300 -0.006 0.000 1.365 129 I CB 0.660 38.651 38.000 -0.014 0.000 1.407 129 I HN 0.072 nan 8.210 nan 0.000 0.509 130 I N 6.914 127.544 120.570 0.100 0.000 2.587 130 I HA -0.061 4.110 4.170 0.000 0.000 0.284 130 I C 1.269 177.501 176.117 0.191 0.000 1.134 130 I CA 0.234 61.659 61.300 0.208 0.000 1.410 130 I CB 0.431 38.576 38.000 0.241 0.000 1.392 130 I HN 0.550 nan 8.210 nan 0.000 0.545 131 Q N 5.370 125.310 119.800 0.234 0.000 2.281 131 Q HA 0.396 4.736 4.340 0.000 0.000 0.215 131 Q C -0.049 176.066 176.000 0.193 0.000 0.867 131 Q CA 0.091 56.023 55.803 0.214 0.000 0.940 131 Q CB 1.400 30.310 28.738 0.287 0.000 1.111 131 Q HN 0.771 nan 8.270 nan 0.000 0.513 132 A N 0.680 123.621 122.820 0.202 0.000 2.555 132 A HA 0.694 5.014 4.320 0.000 0.000 0.297 132 A C -1.301 176.337 177.584 0.090 0.000 1.060 132 A CA -0.554 51.562 52.037 0.131 0.000 0.710 132 A CB 1.086 20.156 19.000 0.117 0.000 1.282 132 A HN 0.115 nan 8.150 nan 0.000 0.399 133 I N 0.958 121.525 120.570 -0.004 0.000 2.608 133 I HA 0.622 4.792 4.170 0.000 0.000 0.295 133 I C -0.379 175.621 176.117 -0.195 0.000 1.049 133 I CA -0.372 60.821 61.300 -0.179 0.000 1.063 133 I CB 2.402 40.327 38.000 -0.125 0.000 1.248 133 I HN 0.831 nan 8.210 nan 0.000 0.424 134 E N 5.441 125.450 120.200 -0.318 0.000 2.287 134 E HA 0.600 4.950 4.350 0.000 0.000 0.274 134 E C -2.143 174.303 176.600 -0.256 0.000 0.896 134 E CA -0.492 55.780 56.400 -0.213 0.000 0.788 134 E CB 2.401 32.015 29.700 -0.143 0.000 1.244 134 E HN 0.366 nan 8.360 nan 0.000 0.408 135 V N 2.825 122.634 119.914 -0.174 0.000 2.709 135 V HA 0.627 4.747 4.120 0.000 0.000 0.308 135 V C -0.276 175.766 176.094 -0.087 0.000 1.062 135 V CA -0.577 61.636 62.300 -0.146 0.000 0.901 135 V CB 1.878 33.628 31.823 -0.122 0.000 1.003 135 V HN 0.850 nan 8.190 nan 0.000 0.425 136 T N 0.793 115.306 114.554 -0.068 0.000 2.903 136 T HA 0.863 5.213 4.350 0.000 0.000 0.299 136 T C -0.186 174.503 174.700 -0.018 0.000 1.093 136 T CA -0.301 61.778 62.100 -0.036 0.000 1.002 136 T CB 1.943 70.795 68.868 -0.027 0.000 1.127 136 T HN 1.169 nan 8.240 nan 0.000 0.488 137 A N 1.166 123.982 122.820 -0.006 0.000 2.346 137 A HA 0.546 4.866 4.320 0.000 0.000 0.252 137 A C 0.444 178.039 177.584 0.018 0.000 1.089 137 A CA -0.420 51.620 52.037 0.005 0.000 0.797 137 A CB -0.309 18.694 19.000 0.006 0.000 1.047 137 A HN 0.967 nan 8.150 nan 0.000 0.494 138 E N -0.204 120.012 120.200 0.026 0.000 2.585 138 E HA 0.339 4.689 4.350 0.000 0.000 0.252 138 E C 1.140 177.765 176.600 0.041 0.000 0.981 138 E CA 1.848 58.272 56.400 0.041 0.000 0.943 138 E CB -0.285 29.440 29.700 0.042 0.000 0.923 138 E HN 1.467 nan 8.360 nan 0.000 0.486 139 G N 3.966 112.796 108.800 0.050 0.000 2.238 139 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 139 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 139 G C 0.232 175.156 174.900 0.041 0.000 0.996 139 G CA -0.053 45.076 45.100 0.048 0.000 0.632 139 G HN 0.500 nan 8.290 nan 0.000 0.503 140 I N 2.740 123.330 120.570 0.033 0.000 2.307 140 I HA 0.510 4.680 4.170 0.000 0.000 0.289 140 I C 1.246 177.382 176.117 0.031 0.000 1.021 140 I CA -0.384 60.931 61.300 0.026 0.000 1.224 140 I CB 1.251 39.260 38.000 0.014 0.000 1.376 140 I HN 0.165 nan 8.210 nan 0.000 0.470 141 G N 6.028 114.852 108.800 0.039 0.000 2.491 141 G HA2 0.329 4.289 3.960 0.000 0.000 0.242 141 G HA3 0.329 4.289 3.960 0.000 0.000 0.242 141 G C -0.152 174.775 174.900 0.046 0.000 1.266 141 G CA -0.515 44.616 45.100 0.052 0.000 0.844 141 G HN 0.580 nan 8.290 nan 0.000 0.571 142 R N 0.624 121.166 120.500 0.070 0.000 2.346 142 R HA 0.221 4.561 4.340 0.000 0.000 0.311 142 R C -0.979 175.372 176.300 0.085 0.000 0.983 142 R CA -0.724 55.417 56.100 0.068 0.000 0.880 142 R CB 1.605 31.954 30.300 0.081 0.000 1.100 142 R HN 0.519 nan 8.270 nan 0.000 0.453 143 D N 2.188 122.618 120.400 0.049 0.000 2.359 143 D HA 0.171 4.811 4.640 0.000 0.000 0.230 143 D C 0.696 176.996 176.300 -0.001 0.000 1.118 143 D CA -0.243 53.775 54.000 0.029 0.000 0.844 143 D CB 1.744 42.552 40.800 0.013 0.000 1.059 143 D HN 0.600 nan 8.370 nan 0.000 0.493 144 A N 3.210 126.017 122.820 -0.023 0.000 1.978 144 A HA -0.151 4.169 4.320 0.000 0.000 0.220 144 A C 2.168 179.553 177.584 -0.332 0.000 1.170 144 A CA 1.478 53.423 52.037 -0.154 0.000 0.636 144 A CB -0.210 18.694 19.000 -0.159 0.000 0.810 144 A HN 0.575 nan 8.150 nan 0.000 0.448 145 S N -0.409 115.143 115.700 -0.247 0.000 2.368 145 S HA -0.162 4.308 4.470 0.000 0.000 0.225 145 S C 1.759 176.286 174.600 -0.122 0.000 1.030 145 S CA 1.486 59.564 58.200 -0.203 0.000 0.999 145 S CB -0.390 62.788 63.200 -0.037 0.000 0.844 145 S HN 0.773 nan 8.310 nan 0.000 0.459 146 D N 1.087 121.443 120.400 -0.074 0.000 2.117 146 D HA -0.092 4.549 4.640 0.000 0.000 0.197 146 D C 1.902 178.171 176.300 -0.052 0.000 0.987 146 D CA 0.653 54.626 54.000 -0.046 0.000 0.829 146 D CB -0.253 40.532 40.800 -0.024 0.000 0.961 146 D HN 0.211 nan 8.370 nan 0.000 0.460 147 L N 0.139 121.326 121.223 -0.059 0.000 1.989 147 L HA -0.081 4.259 4.340 0.000 0.000 0.211 147 L C 2.101 178.930 176.870 -0.068 0.000 1.071 147 L CA 1.545 56.360 54.840 -0.041 0.000 0.749 147 L CB -1.114 40.935 42.059 -0.018 0.000 0.890 147 L HN 0.211 nan 8.230 nan 0.000 0.431 148 L N -0.072 121.071 121.223 -0.133 0.000 2.042 148 L HA -0.219 4.121 4.340 0.000 0.000 0.210 148 L C 2.770 179.587 176.870 -0.089 0.000 1.076 148 L CA 1.923 56.685 54.840 -0.130 0.000 0.749 148 L CB -0.856 41.083 42.059 -0.199 0.000 0.893 148 L HN 0.397 nan 8.230 nan 0.000 0.432 149 R N -0.359 120.095 120.500 -0.075 0.000 2.080 149 R HA -0.215 4.125 4.340 0.000 0.000 0.236 149 R C 2.334 178.606 176.300 -0.047 0.000 1.137 149 R CA 2.056 58.123 56.100 -0.054 0.000 0.943 149 R CB -0.157 30.117 30.300 -0.043 0.000 0.846 149 R HN 0.378 nan 8.270 nan 0.000 0.431 150 K N 0.117 120.496 120.400 -0.035 0.000 2.063 150 K HA -0.138 4.182 4.320 0.000 0.000 0.208 150 K C 2.136 178.715 176.600 -0.033 0.000 1.048 150 K CA 1.744 58.023 56.287 -0.014 0.000 0.928 150 K CB -0.203 32.302 32.500 0.009 0.000 0.713 150 K HN 0.232 nan 8.250 nan 0.000 0.442 151 I N 1.264 121.793 120.570 -0.067 0.000 2.208 151 I HA -0.319 3.851 4.170 0.000 0.000 0.245 151 I C 2.147 178.114 176.117 -0.249 0.000 1.097 151 I CA 1.421 62.622 61.300 -0.164 0.000 1.363 151 I CB -0.178 37.728 38.000 -0.157 0.000 1.051 151 I HN 0.131 nan 8.210 nan 0.000 0.413 152 K N 0.730 121.037 120.400 -0.154 0.000 2.057 152 K HA -0.148 4.172 4.320 0.000 0.000 0.207 152 K C 2.259 178.831 176.600 -0.048 0.000 1.049 152 K CA 1.496 57.712 56.287 -0.118 0.000 0.931 152 K CB -0.263 32.197 32.500 -0.067 0.000 0.714 152 K HN 0.325 nan 8.250 nan 0.000 0.440 153 A N 1.435 124.240 122.820 -0.025 0.000 1.902 153 A HA -0.112 4.208 4.320 0.000 0.000 0.217 153 A C 2.371 180.009 177.584 0.089 0.000 1.181 153 A CA 1.808 53.874 52.037 0.047 0.000 0.623 153 A CB -0.734 18.280 19.000 0.024 0.000 0.818 153 A HN 0.330 nan 8.150 nan 0.000 0.443 154 A N -0.562 122.268 122.820 0.017 0.000 1.908 154 A HA -0.237 4.083 4.320 0.000 0.000 0.218 154 A C 2.126 179.731 177.584 0.035 0.000 1.181 154 A CA 1.713 53.798 52.037 0.081 0.000 0.627 154 A CB -0.613 18.459 19.000 0.121 0.000 0.818 154 A HN 0.668 nan 8.150 nan 0.000 0.445 155 Q N -2.219 117.428 119.800 -0.256 0.000 2.119 155 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 155 Q C 2.005 177.988 176.000 -0.027 0.000 0.972 155 Q CA 1.672 57.336 55.803 -0.233 0.000 0.847 155 Q CB -0.326 28.151 28.738 -0.435 0.000 0.903 155 Q HN 0.849 nan 8.270 nan 0.000 0.433 156 Y N 0.889 121.163 120.300 -0.043 0.000 2.163 156 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 156 Y C 2.103 178.048 175.900 0.075 0.000 1.136 156 Y CA 1.246 59.377 58.100 0.053 0.000 1.147 156 Y CB -0.112 38.403 38.460 0.093 0.000 0.987 156 Y HN -0.175 nan 8.280 nan 0.000 0.509 157 V N 0.473 120.510 119.914 0.206 0.000 2.515 157 V HA -0.294 3.826 4.120 0.000 0.000 0.250 157 V C 2.592 178.711 176.094 0.042 0.000 1.058 157 V CA 1.502 63.895 62.300 0.154 0.000 1.064 157 V CB -1.524 30.416 31.823 0.197 0.000 0.675 157 V HN 0.572 nan 8.190 nan 0.000 0.461 158 A N 0.238 123.098 122.820 0.066 0.000 1.877 158 A HA -0.102 4.218 4.320 0.000 0.000 0.216 158 A C 2.415 179.955 177.584 -0.072 0.000 1.186 158 A CA 2.101 54.188 52.037 0.083 0.000 0.620 158 A CB -0.724 18.440 19.000 0.274 0.000 0.822 158 A HN 0.556 nan 8.150 nan 0.000 0.443 159 A N -1.427 121.237 122.820 -0.260 0.000 1.929 159 A HA -0.006 4.314 4.320 0.000 0.000 0.216 159 A C 1.046 178.218 177.584 -0.687 0.000 1.176 159 A CA 0.867 52.590 52.037 -0.523 0.000 0.628 159 A CB -0.382 18.151 19.000 -0.778 0.000 0.816 159 A HN 0.594 nan 8.150 nan 0.000 0.444 160 H N -0.487 118.418 119.070 -0.275 0.000 2.439 160 H HA 0.297 4.853 4.556 0.000 0.000 0.239 160 H C -2.740 172.538 175.328 -0.084 0.000 1.432 160 H CA -2.800 53.110 56.048 -0.230 0.000 1.373 160 H CB -0.637 28.856 29.762 -0.448 0.000 1.463 160 H HN 0.164 nan 8.280 nan 0.000 0.530 161 P HA -0.099 nan 4.420 nan 0.000 0.245 161 P C 0.860 178.204 177.300 0.074 0.000 1.123 161 P CA 0.809 63.937 63.100 0.047 0.000 0.853 161 P CB -0.154 31.564 31.700 0.031 0.000 0.786 162 G N 3.661 112.515 108.800 0.091 0.000 2.432 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 162 G C -0.328 174.627 174.900 0.092 0.000 0.217 162 G CA -0.291 44.866 45.100 0.095 0.000 1.074 162 G HN 0.518 nan 8.290 nan 0.000 0.486 163 E N 1.302 121.573 120.200 0.118 0.000 2.174 163 E HA 0.379 4.729 4.350 0.000 0.000 0.282 163 E C 0.835 177.477 176.600 0.071 0.000 0.992 163 E CA -1.048 55.411 56.400 0.097 0.000 0.803 163 E CB 1.864 31.641 29.700 0.129 0.000 1.090 163 E HN 0.306 nan 8.360 nan 0.000 0.396 164 V N 2.286 122.230 119.914 0.051 0.000 3.032 164 V HA -0.159 3.961 4.120 0.000 0.000 0.307 164 V C 0.737 176.849 176.094 0.031 0.000 1.097 164 V CA -0.351 61.971 62.300 0.037 0.000 1.191 164 V CB 0.763 32.603 31.823 0.028 0.000 0.964 164 V HN 0.924 nan 8.190 nan 0.000 0.494 165 C N 7.667 126.982 119.300 0.024 0.000 2.616 165 C HA 0.192 4.652 4.460 0.000 0.000 0.402 165 C C -0.567 174.430 174.990 0.011 0.000 1.436 165 C CA -1.438 57.590 59.018 0.016 0.000 1.521 165 C CB -1.194 26.554 27.740 0.012 0.000 2.413 165 C HN 0.918 nan 8.230 nan 0.000 0.617 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.102 63.100 0.003 0.000 0.800 166 P CB 0.000 31.697 31.700 -0.005 0.000 0.726