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 3kza_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPQTMQDLDL QEVAGTWYSL AMAASDISLL DSESAPLRVY VEELKPTPEG DATA SEQUENCE DLEILLQKXX XXXXAQKKII AEKTESPAEF KIDALDENKV LVLDTDYKNY DATA SEQUENCE LLFcMENAAT PGQSLAcQAL VRTQMVDDEA LEKFDKALQP LPMHIRLSFN DATA SEQUENCE PTRMA 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.109 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 3 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 4 P HA 0.159 nan 4.420 nan 0.000 0.266 4 P C -0.984 176.318 177.300 0.003 0.000 1.195 4 P CA -0.168 62.925 63.100 -0.012 0.000 0.768 4 P CB 0.506 32.199 31.700 -0.012 0.000 0.838 5 Q N 1.300 121.101 119.800 0.003 0.000 2.364 5 Q HA 0.165 4.503 4.340 -0.002 0.000 0.267 5 Q C 0.712 176.726 176.000 0.022 0.000 0.999 5 Q CA 0.370 56.179 55.803 0.010 0.000 0.886 5 Q CB 0.595 29.337 28.738 0.008 0.000 1.243 5 Q HN 0.612 nan 8.270 nan 0.000 0.415 6 T N -1.296 113.272 114.554 0.023 0.000 2.927 6 T HA 0.526 4.874 4.350 -0.002 0.000 0.281 6 T C 0.483 175.203 174.700 0.034 0.000 0.998 6 T CA -0.862 61.259 62.100 0.035 0.000 1.019 6 T CB 0.964 69.850 68.868 0.030 0.000 1.061 6 T HN 0.576 nan 8.240 nan 0.000 0.518 7 M N 1.886 121.513 119.600 0.044 0.000 2.249 7 M HA 0.117 4.596 4.480 -0.002 0.000 0.340 7 M C 0.098 176.421 176.300 0.039 0.000 1.166 7 M CA 0.075 55.401 55.300 0.043 0.000 1.115 7 M CB 0.363 32.989 32.600 0.044 0.000 1.606 7 M HN 0.671 nan 8.290 nan 0.000 0.448 8 Q N 2.911 122.734 119.800 0.039 0.000 2.235 8 Q HA 0.151 4.490 4.340 -0.002 0.000 0.250 8 Q C -0.560 175.473 176.000 0.055 0.000 0.909 8 Q CA -0.454 55.371 55.803 0.037 0.000 0.910 8 Q CB 0.894 29.650 28.738 0.031 0.000 1.223 8 Q HN 0.764 nan 8.270 nan 0.000 0.432 9 D N 0.898 121.330 120.400 0.053 0.000 2.800 9 D HA -0.188 4.451 4.640 -0.002 0.000 0.232 9 D C -0.475 175.895 176.300 0.117 0.000 1.137 9 D CA 0.354 54.396 54.000 0.070 0.000 0.718 9 D CB -1.091 39.748 40.800 0.065 0.000 1.084 9 D HN 0.318 nan 8.370 nan 0.000 0.432 10 L N 1.683 122.980 121.223 0.124 0.000 2.584 10 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 10 L C 0.381 177.364 176.870 0.189 0.000 1.195 10 L CA 0.550 55.507 54.840 0.194 0.000 0.920 10 L CB 0.541 42.700 42.059 0.168 0.000 1.173 10 L HN -0.047 nan 8.230 nan 0.000 0.489 11 D N 4.998 125.544 120.400 0.244 0.000 2.468 11 D HA 0.031 4.670 4.640 -0.002 0.000 0.218 11 D C 1.085 177.433 176.300 0.080 0.000 1.155 11 D CA -0.033 53.991 54.000 0.040 0.000 0.924 11 D CB 0.438 41.102 40.800 -0.227 0.000 1.029 11 D HN 0.704 nan 8.370 nan 0.000 0.515 12 L N 2.809 124.101 121.223 0.115 0.000 2.083 12 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 12 L C 1.705 178.625 176.870 0.084 0.000 1.083 12 L CA 1.086 56.011 54.840 0.143 0.000 0.752 12 L CB 0.122 42.285 42.059 0.173 0.000 0.899 12 L HN 0.406 nan 8.230 nan 0.000 0.433 13 Q N -0.038 119.782 119.800 0.032 0.000 2.291 13 Q HA -0.206 4.133 4.340 -0.002 0.000 0.206 13 Q C 1.742 177.747 176.000 0.008 0.000 0.976 13 Q CA 1.116 56.926 55.803 0.011 0.000 0.875 13 Q CB -0.161 28.572 28.738 -0.009 0.000 0.927 13 Q HN 0.644 nan 8.270 nan 0.000 0.450 14 E N 0.488 120.668 120.200 -0.034 0.000 2.418 14 E HA -0.073 4.276 4.350 -0.002 0.000 0.197 14 E C 1.729 178.465 176.600 0.226 0.000 1.026 14 E CA 0.779 57.148 56.400 -0.051 0.000 0.862 14 E CB 0.157 29.552 29.700 -0.508 0.000 0.799 14 E HN 0.260 nan 8.360 nan 0.000 0.518 15 V N -1.930 118.160 119.914 0.294 0.000 3.623 15 V HA 0.296 4.415 4.120 -0.002 0.000 0.271 15 V C 0.949 177.278 176.094 0.392 0.000 1.248 15 V CA 0.012 62.564 62.300 0.419 0.000 1.156 15 V CB -0.485 31.475 31.823 0.229 0.000 0.870 15 V HN 0.018 nan 8.190 nan 0.000 0.453 16 A N 0.660 123.595 122.820 0.192 0.000 2.520 16 A HA 0.569 4.888 4.320 -0.002 0.000 0.235 16 A C 1.122 178.757 177.584 0.085 0.000 1.065 16 A CA 1.057 53.164 52.037 0.117 0.000 0.764 16 A CB -0.803 18.222 19.000 0.041 0.000 1.002 16 A HN 2.161 nan 8.150 nan 0.000 0.502 17 G N 0.209 109.038 108.800 0.048 0.000 2.428 17 G HA2 0.117 4.075 3.960 -0.002 0.000 0.202 17 G HA3 0.117 4.075 3.960 -0.002 0.000 0.202 17 G C -0.130 174.707 174.900 -0.105 0.000 1.247 17 G CA -0.206 44.860 45.100 -0.057 0.000 1.020 17 G HN 1.303 nan 8.290 nan 0.000 0.529 18 T N 0.757 115.157 114.554 -0.256 0.000 2.856 18 T HA 0.559 4.908 4.350 -0.002 0.000 0.292 18 T C -0.679 173.713 174.700 -0.513 0.000 0.980 18 T CA 0.689 62.608 62.100 -0.302 0.000 1.091 18 T CB 0.618 69.320 68.868 -0.277 0.000 0.936 18 T HN 0.494 nan 8.240 nan 0.000 0.503 19 W N 1.309 122.398 121.300 -0.352 0.000 2.975 19 W HA 0.615 5.282 4.660 0.011 0.000 0.342 19 W C -1.297 174.895 176.519 -0.544 0.000 1.168 19 W CA -0.953 56.217 57.345 -0.291 0.000 1.141 19 W CB 1.348 30.741 29.460 -0.112 0.000 1.445 19 W HN 0.542 nan 8.180 nan 0.000 0.560 20 Y N 0.278 120.766 120.300 0.315 0.000 2.462 20 Y HA 0.434 4.980 4.550 -0.007 0.000 0.346 20 Y C 0.234 176.260 175.900 0.209 0.000 0.976 20 Y CA -1.275 56.948 58.100 0.205 0.000 1.044 20 Y CB 2.057 40.597 38.460 0.134 0.000 1.230 20 Y HN 0.084 nan 8.280 nan 0.000 0.455 21 S N 3.302 119.185 115.700 0.305 0.000 2.414 21 S HA 0.150 4.619 4.470 -0.002 0.000 0.290 21 S C 0.914 175.662 174.600 0.248 0.000 1.160 21 S CA -0.392 57.931 58.200 0.205 0.000 1.069 21 S CB 0.139 63.409 63.200 0.118 0.000 1.012 21 S HN 0.698 nan 8.310 nan 0.000 0.510 22 L N 2.627 123.962 121.223 0.186 0.000 2.202 22 L HA 0.313 4.652 4.340 -0.002 0.000 0.205 22 L C 0.746 177.721 176.870 0.176 0.000 1.083 22 L CA 0.661 55.611 54.840 0.183 0.000 0.790 22 L CB -0.028 42.081 42.059 0.084 0.000 0.942 22 L HN 0.683 nan 8.230 nan 0.000 0.452 23 A N -0.441 122.366 122.820 -0.022 0.000 2.572 23 A HA 0.701 5.020 4.320 -0.002 0.000 0.295 23 A C -1.092 176.412 177.584 -0.132 0.000 1.072 23 A CA -0.559 51.424 52.037 -0.090 0.000 0.691 23 A CB 1.810 20.653 19.000 -0.261 0.000 1.291 23 A HN 0.109 nan 8.150 nan 0.000 0.404 24 M N 0.541 120.207 119.600 0.109 0.000 2.501 24 M HA 0.725 5.204 4.480 -0.002 0.000 0.293 24 M C -0.373 176.080 176.300 0.256 0.000 1.192 24 M CA -0.441 54.958 55.300 0.165 0.000 0.886 24 M CB 2.574 35.267 32.600 0.154 0.000 1.710 24 M HN 1.112 nan 8.290 nan 0.000 0.457 25 A N 1.498 124.465 122.820 0.245 0.000 2.539 25 A HA 1.033 5.352 4.320 -0.002 0.000 0.296 25 A C -1.737 175.858 177.584 0.018 0.000 1.073 25 A CA -0.555 51.538 52.037 0.093 0.000 0.700 25 A CB 1.831 20.812 19.000 -0.032 0.000 1.296 25 A HN 1.024 nan 8.150 nan 0.000 0.405 26 A N -0.143 122.672 122.820 -0.008 0.000 2.606 26 A HA 0.696 5.014 4.320 -0.002 0.000 0.293 26 A C 0.811 178.390 177.584 -0.007 0.000 1.082 26 A CA 0.301 52.333 52.037 -0.007 0.000 0.685 26 A CB 0.597 19.607 19.000 0.016 0.000 1.284 26 A HN 2.049 nan 8.150 nan 0.000 0.408 27 S N -0.120 115.584 115.700 0.006 0.000 2.423 27 S HA -0.026 4.443 4.470 -0.002 0.000 0.231 27 S C 0.336 175.030 174.600 0.157 0.000 1.014 27 S CA 1.596 59.827 58.200 0.051 0.000 0.965 27 S CB -0.091 63.131 63.200 0.038 0.000 0.785 27 S HN 0.744 nan 8.310 nan 0.000 0.495 28 D N -0.005 120.449 120.400 0.090 0.000 2.391 28 D HA 0.411 5.050 4.640 -0.002 0.000 0.245 28 D C 0.946 177.282 176.300 0.060 0.000 1.069 28 D CA -0.686 53.357 54.000 0.072 0.000 0.831 28 D CB 1.216 42.039 40.800 0.039 0.000 1.204 28 D HN 0.132 nan 8.370 nan 0.000 0.503 29 I N 2.071 122.676 120.570 0.057 0.000 2.194 29 I HA -0.329 3.840 4.170 -0.002 0.000 0.246 29 I C 2.307 178.444 176.117 0.034 0.000 1.093 29 I CA 1.381 62.708 61.300 0.046 0.000 1.355 29 I CB -0.238 37.782 38.000 0.034 0.000 1.046 29 I HN 0.428 nan 8.210 nan 0.000 0.413 30 S N 1.227 116.942 115.700 0.025 0.000 2.419 30 S HA -0.137 4.332 4.470 -0.002 0.000 0.235 30 S C 1.905 176.521 174.600 0.026 0.000 1.019 30 S CA 0.937 59.151 58.200 0.023 0.000 0.982 30 S CB -0.855 62.354 63.200 0.015 0.000 0.789 30 S HN 0.457 nan 8.310 nan 0.000 0.490 31 L N -0.629 120.611 121.223 0.027 0.000 2.275 31 L HA 0.087 4.425 4.340 -0.002 0.000 0.215 31 L C 1.866 178.752 176.870 0.026 0.000 1.119 31 L CA 0.632 55.486 54.840 0.025 0.000 0.790 31 L CB -0.242 41.831 42.059 0.024 0.000 0.919 31 L HN 0.318 nan 8.230 nan 0.000 0.443 32 L N -1.885 119.359 121.223 0.035 0.000 3.039 32 L HA 0.116 4.455 4.340 -0.002 0.000 0.269 32 L C 1.389 178.296 176.870 0.062 0.000 1.169 32 L CA 0.681 55.548 54.840 0.045 0.000 0.986 32 L CB 0.123 42.213 42.059 0.051 0.000 1.377 32 L HN -0.042 nan 8.230 nan 0.000 0.575 33 D N -0.152 120.279 120.400 0.052 0.000 2.351 33 D HA -0.033 4.606 4.640 -0.002 0.000 0.216 33 D C 0.658 176.995 176.300 0.063 0.000 0.968 33 D CA 0.791 54.823 54.000 0.053 0.000 0.899 33 D CB 0.435 41.258 40.800 0.038 0.000 0.907 33 D HN 0.405 nan 8.370 nan 0.000 0.514 34 S N -2.166 113.576 115.700 0.070 0.000 2.685 34 S HA 0.362 4.831 4.470 -0.002 0.000 0.282 34 S C 0.573 175.234 174.600 0.101 0.000 1.159 34 S CA -0.888 57.360 58.200 0.080 0.000 0.833 34 S CB 1.417 64.652 63.200 0.060 0.000 1.151 34 S HN -0.120 nan 8.310 nan 0.000 0.485 35 E N 0.575 120.844 120.200 0.116 0.000 2.418 35 E HA -0.031 4.317 4.350 -0.002 0.000 0.197 35 E C 1.266 177.929 176.600 0.105 0.000 1.026 35 E CA 0.934 57.420 56.400 0.142 0.000 0.862 35 E CB 0.071 29.865 29.700 0.156 0.000 0.799 35 E HN 0.642 nan 8.360 nan 0.000 0.518 36 S N -0.548 115.197 115.700 0.075 0.000 2.572 36 S HA 0.356 4.825 4.470 -0.002 0.000 0.228 36 S C 0.541 175.169 174.600 0.046 0.000 0.963 36 S CA -0.297 57.938 58.200 0.057 0.000 0.939 36 S CB 0.488 63.715 63.200 0.046 0.000 0.804 36 S HN 0.177 nan 8.310 nan 0.000 0.480 37 A N 3.047 125.896 122.820 0.047 0.000 2.445 37 A HA 0.519 4.838 4.320 -0.002 0.000 0.242 37 A C -0.584 177.015 177.584 0.026 0.000 1.075 37 A CA -1.309 50.749 52.037 0.035 0.000 0.777 37 A CB 0.091 19.114 19.000 0.038 0.000 1.013 37 A HN 0.377 nan 8.150 nan 0.000 0.493 38 P HA -0.174 nan 4.420 nan 0.000 0.216 38 P C 0.808 178.115 177.300 0.012 0.000 1.154 38 P CA 1.461 64.572 63.100 0.019 0.000 0.865 38 P CB 0.012 31.723 31.700 0.019 0.000 0.789 39 L N -2.152 119.074 121.223 0.006 0.000 2.667 39 L HA 0.256 4.595 4.340 -0.002 0.000 0.232 39 L C 1.341 178.181 176.870 -0.050 0.000 1.138 39 L CA -0.440 54.396 54.840 -0.007 0.000 0.921 39 L CB -0.311 41.749 42.059 0.002 0.000 1.180 39 L HN -0.209 nan 8.230 nan 0.000 0.487 40 R N 2.363 122.829 120.500 -0.056 0.000 2.878 40 R HA 0.186 4.525 4.340 -0.002 0.000 0.239 40 R C -0.742 175.425 176.300 -0.222 0.000 1.515 40 R CA 0.015 56.018 56.100 -0.162 0.000 1.210 40 R CB -0.333 29.935 30.300 -0.053 0.000 1.209 40 R HN 0.114 nan 8.270 nan 0.000 0.610 41 V N 0.434 120.183 119.914 -0.275 0.000 2.604 41 V HA 0.550 4.669 4.120 -0.002 0.000 0.305 41 V C -0.981 174.949 176.094 -0.274 0.000 1.043 41 V CA -1.182 61.022 62.300 -0.161 0.000 0.888 41 V CB 1.529 33.338 31.823 -0.023 0.000 0.995 41 V HN 0.329 nan 8.190 nan 0.000 0.429 42 Y N 2.470 122.742 120.300 -0.046 0.000 2.331 42 Y HA 0.626 5.174 4.550 -0.003 0.000 0.338 42 Y C 0.378 176.270 175.900 -0.014 0.000 0.976 42 Y CA -0.930 57.135 58.100 -0.060 0.000 1.137 42 Y CB 1.963 40.357 38.460 -0.111 0.000 1.172 42 Y HN 0.579 nan 8.280 nan 0.000 0.478 43 V N 4.389 124.383 119.914 0.133 0.000 2.572 43 V HA 0.014 4.132 4.120 -0.002 0.000 0.291 43 V C 0.649 176.775 176.094 0.053 0.000 1.039 43 V CA 0.098 62.443 62.300 0.075 0.000 1.055 43 V CB 0.947 32.803 31.823 0.056 0.000 0.969 43 V HN 0.974 nan 8.190 nan 0.000 0.482 44 E N 2.918 123.123 120.200 0.008 0.000 2.364 44 E HA 0.294 4.643 4.350 -0.002 0.000 0.203 44 E C 0.490 177.054 176.600 -0.060 0.000 0.888 44 E CA -0.207 56.160 56.400 -0.055 0.000 0.989 44 E CB 1.064 30.739 29.700 -0.041 0.000 0.985 44 E HN 0.700 nan 8.360 nan 0.000 0.499 45 E N 0.330 120.526 120.200 -0.008 0.000 2.372 45 E HA 0.358 4.707 4.350 -0.002 0.000 0.279 45 E C -1.911 174.706 176.600 0.028 0.000 0.946 45 E CA -0.850 55.567 56.400 0.028 0.000 0.769 45 E CB 1.784 31.474 29.700 -0.015 0.000 1.230 45 E HN -0.036 nan 8.360 nan 0.000 0.442 46 L N 3.208 124.491 121.223 0.101 0.000 2.305 46 L HA 0.457 4.796 4.340 -0.002 0.000 0.284 46 L C -0.641 176.231 176.870 0.004 0.000 1.013 46 L CA -0.270 54.568 54.840 -0.003 0.000 0.819 46 L CB 1.232 43.298 42.059 0.012 0.000 1.227 46 L HN 0.469 nan 8.230 nan 0.000 0.417 47 K N 4.988 125.355 120.400 -0.054 0.000 2.562 47 K HA 0.395 4.714 4.320 -0.002 0.000 0.206 47 K C -2.438 174.125 176.600 -0.061 0.000 1.033 47 K CA -1.621 54.641 56.287 -0.042 0.000 1.029 47 K CB 1.177 33.652 32.500 -0.041 0.000 1.393 47 K HN 0.283 nan 8.250 nan 0.000 0.539 48 P HA -0.055 nan 4.420 nan 0.000 0.268 48 P C -0.230 177.054 177.300 -0.026 0.000 1.208 48 P CA -0.075 62.995 63.100 -0.050 0.000 0.777 48 P CB 0.735 32.425 31.700 -0.017 0.000 0.875 49 T N -0.912 113.633 114.554 -0.015 0.000 2.945 49 T HA 0.439 4.787 4.350 -0.002 0.000 0.286 49 T C -2.057 172.648 174.700 0.008 0.000 1.025 49 T CA -2.321 59.776 62.100 -0.005 0.000 1.039 49 T CB 1.089 69.956 68.868 -0.002 0.000 1.068 49 T HN 0.067 nan 8.240 nan 0.000 0.497 50 P HA -0.074 nan 4.420 nan 0.000 0.217 50 P C 0.849 178.159 177.300 0.016 0.000 1.148 50 P CA 1.031 64.136 63.100 0.009 0.000 0.828 50 P CB 0.026 31.728 31.700 0.004 0.000 0.783 51 E N -1.750 118.462 120.200 0.020 0.000 2.427 51 E HA 0.149 4.498 4.350 -0.002 0.000 0.196 51 E C 1.515 178.142 176.600 0.045 0.000 1.028 51 E CA 0.938 57.354 56.400 0.027 0.000 0.864 51 E CB -0.770 28.946 29.700 0.026 0.000 0.813 51 E HN 0.219 nan 8.360 nan 0.000 0.514 52 G N 0.400 109.236 108.800 0.059 0.000 2.159 52 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.227 52 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.227 52 G C -0.255 174.756 174.900 0.184 0.000 0.986 52 G CA 0.068 45.231 45.100 0.105 0.000 0.651 52 G HN 0.244 nan 8.290 nan 0.000 0.523 53 D N -0.596 119.879 120.400 0.125 0.000 2.466 53 D HA 0.635 5.274 4.640 -0.002 0.000 0.262 53 D C -0.205 176.079 176.300 -0.028 0.000 1.177 53 D CA -0.326 53.756 54.000 0.137 0.000 1.035 53 D CB 1.930 42.781 40.800 0.086 0.000 1.105 53 D HN 0.272 nan 8.370 nan 0.000 0.551 54 L N 0.525 121.635 121.223 -0.189 0.000 2.446 54 L HA 0.231 4.570 4.340 -0.002 0.000 0.268 54 L C -0.630 176.084 176.870 -0.261 0.000 0.975 54 L CA -0.416 54.214 54.840 -0.350 0.000 0.848 54 L CB 1.684 43.259 42.059 -0.807 0.000 1.225 54 L HN 0.307 nan 8.230 nan 0.000 0.410 55 E N 4.644 124.741 120.200 -0.171 0.000 2.283 55 E HA 0.509 4.858 4.350 -0.002 0.000 0.278 55 E C -1.164 175.342 176.600 -0.157 0.000 1.027 55 E CA -0.431 55.890 56.400 -0.133 0.000 0.843 55 E CB 0.947 30.598 29.700 -0.081 0.000 1.062 55 E HN 0.679 nan 8.360 nan 0.000 0.401 56 I N 5.671 126.151 120.570 -0.151 0.000 2.410 56 I HA 0.241 4.410 4.170 -0.002 0.000 0.286 56 I C -0.653 175.407 176.117 -0.095 0.000 1.009 56 I CA -0.580 60.623 61.300 -0.161 0.000 1.111 56 I CB 1.200 39.064 38.000 -0.228 0.000 1.262 56 I HN 0.389 nan 8.210 nan 0.000 0.443 57 L N 7.282 128.462 121.223 -0.071 0.000 2.295 57 L HA 0.628 4.967 4.340 -0.002 0.000 0.285 57 L C -0.599 176.256 176.870 -0.024 0.000 1.035 57 L CA -0.555 54.261 54.840 -0.040 0.000 0.806 57 L CB 1.214 43.254 42.059 -0.031 0.000 1.214 57 L HN 0.441 nan 8.230 nan 0.000 0.426 58 L N 2.616 123.836 121.223 -0.005 0.000 2.333 58 L HA 0.565 4.904 4.340 -0.002 0.000 0.263 58 L C -0.560 176.335 176.870 0.043 0.000 1.014 58 L CA -0.656 54.199 54.840 0.026 0.000 0.820 58 L CB 2.101 44.177 42.059 0.028 0.000 1.352 58 L HN 0.523 nan 8.230 nan 0.000 0.421 59 Q N 1.616 121.466 119.800 0.084 0.000 2.282 59 Q HA 0.507 4.845 4.340 -0.002 0.000 0.260 59 Q C -1.330 174.762 176.000 0.154 0.000 0.964 59 Q CA -0.654 55.198 55.803 0.081 0.000 0.880 59 Q CB 1.958 30.712 28.738 0.027 0.000 1.286 59 Q HN 0.474 nan 8.270 nan 0.000 0.445 68 Q N 1.261 121.068 119.800 0.011 0.000 2.205 68 Q HA 0.703 5.041 4.340 -0.002 0.000 0.249 68 Q C -0.887 175.119 176.000 0.011 0.000 0.948 68 Q CA -0.577 55.233 55.803 0.011 0.000 0.895 68 Q CB 1.208 29.948 28.738 0.003 0.000 1.249 68 Q HN 0.583 nan 8.270 nan 0.000 0.458 69 K N 2.341 122.747 120.400 0.009 0.000 2.498 69 K HA 0.360 4.678 4.320 -0.002 0.000 0.254 69 K C -1.730 174.867 176.600 -0.006 0.000 0.933 69 K CA -0.648 55.643 56.287 0.005 0.000 0.806 69 K CB 2.147 34.654 32.500 0.013 0.000 1.301 69 K HN 0.550 nan 8.250 nan 0.000 0.432 70 K N 4.259 124.652 120.400 -0.011 0.000 2.463 70 K HA 0.464 4.783 4.320 -0.002 0.000 0.255 70 K C -1.158 175.428 176.600 -0.024 0.000 0.942 70 K CA -0.485 55.789 56.287 -0.022 0.000 0.814 70 K CB 0.999 33.488 32.500 -0.018 0.000 1.122 70 K HN 0.520 nan 8.250 nan 0.000 0.425 71 I N 6.079 126.625 120.570 -0.039 0.000 2.436 71 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 71 I C -0.442 175.640 176.117 -0.059 0.000 1.010 71 I CA -0.932 60.343 61.300 -0.041 0.000 1.098 71 I CB 1.801 39.773 38.000 -0.046 0.000 1.266 71 I HN 0.506 nan 8.210 nan 0.000 0.434 72 I N 5.713 126.258 120.570 -0.042 0.000 2.321 72 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 72 I C 0.286 176.384 176.117 -0.033 0.000 0.998 72 I CA -0.483 60.789 61.300 -0.047 0.000 1.227 72 I CB 1.668 39.654 38.000 -0.025 0.000 1.368 72 I HN 0.558 nan 8.210 nan 0.000 0.466 73 A N 6.823 129.603 122.820 -0.066 0.000 2.249 73 A HA 0.503 4.822 4.320 -0.002 0.000 0.314 73 A C -0.212 177.445 177.584 0.121 0.000 1.290 73 A CA -0.650 51.383 52.037 -0.007 0.000 0.893 73 A CB 0.340 19.246 19.000 -0.157 0.000 1.165 73 A HN 0.622 nan 8.150 nan 0.000 0.530 74 E N 2.414 122.724 120.200 0.184 0.000 2.249 74 E HA 0.203 4.552 4.350 -0.002 0.000 0.280 74 E C -0.046 176.710 176.600 0.260 0.000 1.016 74 E CA -0.532 55.978 56.400 0.184 0.000 0.830 74 E CB 1.364 31.119 29.700 0.092 0.000 1.081 74 E HN 0.768 nan 8.360 nan 0.000 0.395 75 K N 0.661 121.195 120.400 0.224 0.000 2.286 75 K HA 0.205 4.524 4.320 -0.002 0.000 0.256 75 K C 0.277 176.826 176.600 -0.086 0.000 0.999 75 K CA -0.202 56.099 56.287 0.023 0.000 0.908 75 K CB 0.342 32.869 32.500 0.044 0.000 0.981 75 K HN 0.588 nan 8.250 nan 0.000 0.500 76 T N -2.261 112.166 114.554 -0.212 0.000 2.669 76 T HA 0.199 4.548 4.350 -0.002 0.000 0.283 76 T C 0.611 175.224 174.700 -0.145 0.000 1.019 76 T CA -0.854 61.157 62.100 -0.148 0.000 1.039 76 T CB 1.208 69.984 68.868 -0.154 0.000 1.374 76 T HN 0.644 nan 8.240 nan 0.000 0.523 77 E N 0.567 120.705 120.200 -0.103 0.000 2.274 77 E HA 0.076 4.425 4.350 -0.002 0.000 0.194 77 E C 0.117 176.659 176.600 -0.098 0.000 0.996 77 E CA 0.537 56.888 56.400 -0.082 0.000 0.840 77 E CB 0.058 29.726 29.700 -0.054 0.000 0.772 77 E HN 0.524 nan 8.360 nan 0.000 0.491 78 S N 1.928 117.547 115.700 -0.134 0.000 2.438 78 S HA 0.150 4.619 4.470 -0.002 0.000 0.293 78 S C -2.052 172.416 174.600 -0.220 0.000 1.141 78 S CA -1.284 56.834 58.200 -0.136 0.000 1.080 78 S CB 1.414 64.543 63.200 -0.118 0.000 0.978 78 S HN -0.065 nan 8.310 nan 0.000 0.479 79 P HA -0.021 nan 4.420 nan 0.000 0.223 79 P C 0.707 177.888 177.300 -0.198 0.000 1.144 79 P CA 0.701 63.710 63.100 -0.151 0.000 0.783 79 P CB 0.142 31.823 31.700 -0.033 0.000 0.771 80 A N -1.467 121.254 122.820 -0.165 0.000 2.470 80 A HA 0.143 4.462 4.320 -0.002 0.000 0.251 80 A C 0.398 177.939 177.584 -0.073 0.000 1.245 80 A CA -0.072 51.951 52.037 -0.022 0.000 0.932 80 A CB 0.015 19.046 19.000 0.051 0.000 1.037 80 A HN 0.097 nan 8.150 nan 0.000 0.522 81 E N -0.562 119.433 120.200 -0.341 0.000 2.183 81 E HA 0.624 4.973 4.350 -0.002 0.000 0.271 81 E C -1.654 174.606 176.600 -0.567 0.000 0.919 81 E CA -0.471 55.786 56.400 -0.239 0.000 0.781 81 E CB 1.624 31.245 29.700 -0.132 0.000 1.140 81 E HN 0.288 nan 8.360 nan 0.000 0.402 82 F N 0.985 120.935 119.950 -0.000 0.000 2.603 82 F HA 0.403 4.929 4.527 -0.002 0.000 0.317 82 F C 0.009 175.807 175.800 -0.003 0.000 1.066 82 F CA -1.185 56.810 58.000 -0.008 0.000 0.941 82 F CB 1.603 40.588 39.000 -0.025 0.000 1.291 82 F HN 0.170 nan 8.300 nan 0.000 0.472 83 K N 2.710 123.215 120.400 0.175 0.000 2.159 83 K HA 0.781 5.100 4.320 -0.002 0.000 0.266 83 K C -1.100 175.556 176.600 0.095 0.000 0.975 83 K CA -0.365 55.983 56.287 0.102 0.000 0.865 83 K CB 0.819 33.353 32.500 0.057 0.000 1.087 83 K HN 0.632 nan 8.250 nan 0.000 0.446 84 I N -1.440 119.171 120.570 0.068 0.000 3.239 84 I HA 0.660 4.829 4.170 -0.002 0.000 0.314 84 I C -1.001 175.137 176.117 0.034 0.000 1.126 84 I CA -0.853 60.475 61.300 0.045 0.000 0.973 84 I CB 2.449 40.472 38.000 0.038 0.000 1.252 84 I HN 0.479 nan 8.210 nan 0.000 0.463 85 D N 1.927 122.342 120.400 0.025 0.000 2.846 85 D HA 0.730 5.369 4.640 -0.002 0.000 0.279 85 D C -1.129 175.181 176.300 0.017 0.000 1.222 85 D CA 0.079 54.091 54.000 0.020 0.000 0.769 85 D CB 1.011 41.821 40.800 0.017 0.000 1.299 85 D HN 1.067 nan 8.370 nan 0.000 0.537 86 A N 0.982 123.814 122.820 0.019 0.000 2.599 86 A HA 0.537 4.856 4.320 -0.002 0.000 0.294 86 A C 0.015 177.613 177.584 0.022 0.000 1.055 86 A CA -0.558 51.489 52.037 0.017 0.000 0.683 86 A CB 0.438 19.445 19.000 0.012 0.000 1.278 86 A HN 0.461 nan 8.150 nan 0.000 0.412 87 L N 0.826 122.062 121.223 0.021 0.000 4.232 87 L HA -0.261 4.078 4.340 -0.002 0.000 0.415 87 L C 0.122 177.006 176.870 0.024 0.000 1.168 87 L CA 0.846 55.700 54.840 0.023 0.000 0.966 87 L CB -1.461 40.615 42.059 0.029 0.000 2.052 87 L HN 0.958 nan 8.230 nan 0.000 0.887 88 D N -0.510 119.903 120.400 0.021 0.000 2.837 88 D HA -0.149 4.490 4.640 -0.002 0.000 0.230 88 D C 0.563 176.878 176.300 0.025 0.000 1.152 88 D CA 1.621 55.633 54.000 0.021 0.000 0.736 88 D CB -0.215 40.597 40.800 0.019 0.000 1.084 88 D HN 0.607 nan 8.370 nan 0.000 0.429 89 E N -0.597 119.620 120.200 0.030 0.000 2.320 89 E HA 0.479 4.828 4.350 -0.002 0.000 0.264 89 E C 1.073 177.695 176.600 0.037 0.000 0.923 89 E CA -0.569 55.853 56.400 0.037 0.000 0.796 89 E CB 1.182 30.911 29.700 0.049 0.000 1.262 89 E HN 0.214 nan 8.360 nan 0.000 0.428 90 N N -0.616 118.108 118.700 0.040 0.000 2.118 90 N HA 0.083 4.822 4.740 -0.002 0.000 0.226 90 N C -0.432 175.110 175.510 0.052 0.000 1.305 90 N CA -0.092 52.982 53.050 0.041 0.000 0.890 90 N CB 0.932 39.437 38.487 0.031 0.000 1.118 90 N HN 0.060 nan 8.380 nan 0.000 0.511 91 K N 0.417 120.856 120.400 0.065 0.000 2.469 91 K HA 0.514 4.833 4.320 -0.002 0.000 0.254 91 K C -1.456 175.215 176.600 0.117 0.000 0.939 91 K CA -0.716 55.621 56.287 0.084 0.000 0.812 91 K CB 3.365 35.904 32.500 0.065 0.000 1.301 91 K HN -0.160 nan 8.250 nan 0.000 0.433 92 V N 3.300 123.310 119.914 0.161 0.000 2.540 92 V HA 0.438 4.556 4.120 -0.002 0.000 0.302 92 V C -1.004 175.237 176.094 0.245 0.000 1.035 92 V CA -0.946 61.476 62.300 0.203 0.000 0.873 92 V CB 1.814 33.715 31.823 0.129 0.000 0.992 92 V HN 0.463 nan 8.190 nan 0.000 0.428 93 L N 5.423 126.788 121.223 0.237 0.000 2.356 93 L HA 0.565 4.904 4.340 -0.002 0.000 0.277 93 L C -0.228 176.776 176.870 0.223 0.000 0.996 93 L CA -0.582 54.376 54.840 0.196 0.000 0.822 93 L CB 1.812 43.947 42.059 0.126 0.000 1.256 93 L HN 0.344 nan 8.230 nan 0.000 0.413 94 V N 4.922 124.958 119.914 0.204 0.000 2.385 94 V HA 0.141 4.259 4.120 -0.002 0.000 0.269 94 V C 1.191 177.354 176.094 0.115 0.000 1.043 94 V CA -0.325 62.072 62.300 0.162 0.000 0.906 94 V CB 1.610 33.510 31.823 0.129 0.000 0.995 94 V HN 0.557 nan 8.190 nan 0.000 0.467 95 L N 2.817 124.110 121.223 0.117 0.000 2.127 95 L HA 0.312 4.651 4.340 -0.002 0.000 0.203 95 L C 0.673 177.590 176.870 0.079 0.000 1.080 95 L CA 1.356 56.250 54.840 0.091 0.000 0.768 95 L CB -0.489 41.629 42.059 0.099 0.000 0.924 95 L HN 0.839 nan 8.230 nan 0.000 0.444 96 D N -2.979 117.467 120.400 0.076 0.000 2.720 96 D HA 0.387 5.025 4.640 -0.002 0.000 0.239 96 D C -1.079 175.188 176.300 -0.056 0.000 1.218 96 D CA -0.136 53.901 54.000 0.060 0.000 0.748 96 D CB 1.405 42.318 40.800 0.188 0.000 1.387 96 D HN -0.125 nan 8.370 nan 0.000 0.438 97 T N 0.201 114.575 114.554 -0.301 0.000 2.786 97 T HA 0.460 4.809 4.350 -0.002 0.000 0.316 97 T C -1.348 172.821 174.700 -0.885 0.000 1.503 97 T CA -0.379 61.269 62.100 -0.752 0.000 1.019 97 T CB 1.147 69.616 68.868 -0.666 0.000 1.415 97 T HN 0.393 nan 8.240 nan 0.000 0.496 98 D N 0.748 120.553 120.400 -0.991 0.000 2.479 98 D HA 0.184 4.823 4.640 -0.002 0.000 0.218 98 D C 0.651 176.830 176.300 -0.202 0.000 1.177 98 D CA -0.144 53.573 54.000 -0.472 0.000 0.830 98 D CB -0.303 40.397 40.800 -0.165 0.000 1.014 98 D HN 0.624 nan 8.370 nan 0.000 0.503 99 Y N 0.366 120.654 120.300 -0.019 0.000 2.865 99 Y HA -0.369 4.178 4.550 -0.006 0.000 0.480 99 Y C 1.590 177.543 175.900 0.088 0.000 1.252 99 Y CA 1.672 59.845 58.100 0.121 0.000 2.596 99 Y CB -1.437 37.055 38.460 0.054 0.000 0.917 99 Y HN 0.132 nan 8.280 nan 0.000 0.522 100 K N 0.000 120.498 120.400 0.164 0.000 2.356 100 K HA 0.162 4.480 4.320 -0.002 0.000 0.195 100 K C 1.083 177.682 176.600 -0.001 0.000 1.037 100 K CA 1.011 57.327 56.287 0.048 0.000 1.014 100 K CB 0.065 32.607 32.500 0.070 0.000 0.815 100 K HN 0.448 nan 8.250 nan 0.000 0.507 101 N N -0.928 117.818 118.700 0.076 0.000 2.509 101 N HA 0.036 4.775 4.740 -0.002 0.000 0.254 101 N C -0.311 175.417 175.510 0.363 0.000 1.064 101 N CA 0.323 53.473 53.050 0.166 0.000 0.865 101 N CB 0.716 39.345 38.487 0.235 0.000 1.659 101 N HN 0.071 nan 8.380 nan 0.000 0.495 102 Y N -0.158 120.345 120.300 0.339 0.000 2.588 102 Y HA 0.794 5.342 4.550 -0.004 0.000 0.343 102 Y C -1.538 174.509 175.900 0.244 0.000 1.065 102 Y CA -1.255 57.066 58.100 0.369 0.000 1.038 102 Y CB 1.410 39.969 38.460 0.165 0.000 1.297 102 Y HN -0.115 nan 8.280 nan 0.000 0.467 103 L N 3.254 124.527 121.223 0.083 0.000 2.526 103 L HA 0.631 4.970 4.340 -0.002 0.000 0.263 103 L C -2.131 174.747 176.870 0.013 0.000 0.943 103 L CA -0.647 54.049 54.840 -0.240 0.000 0.859 103 L CB 2.010 43.525 42.059 -0.906 0.000 1.313 103 L HN 0.821 nan 8.230 nan 0.000 0.406 104 L N 5.354 126.643 121.223 0.110 0.000 2.341 104 L HA 0.658 4.997 4.340 -0.002 0.000 0.278 104 L C -0.885 176.106 176.870 0.202 0.000 1.005 104 L CA -0.617 54.324 54.840 0.169 0.000 0.818 104 L CB 1.549 43.756 42.059 0.246 0.000 1.259 104 L HN 0.605 nan 8.230 nan 0.000 0.418 105 F N 1.013 120.977 119.950 0.024 0.000 2.664 105 F HA 0.856 5.381 4.527 -0.003 0.000 0.317 105 F C -0.994 174.842 175.800 0.060 0.000 1.108 105 F CA -1.110 56.899 58.000 0.015 0.000 0.957 105 F CB 1.311 40.277 39.000 -0.056 0.000 1.365 105 F HN 0.337 nan 8.300 nan 0.000 0.475 106 c N 1.694 120.360 118.600 0.109 0.000 2.889 106 c HA 0.815 5.383 4.570 -0.002 0.000 0.307 106 c C -0.570 173.632 174.090 0.187 0.000 1.251 106 c CA -0.832 55.498 56.329 0.001 0.000 1.593 106 c CB 1.929 44.444 42.510 0.008 0.000 2.104 106 c HN 0.900 nan 8.230 nan 0.000 0.476 107 M N 1.830 121.499 119.600 0.115 0.000 2.530 107 M HA 0.582 5.061 4.480 -0.002 0.000 0.307 107 M C -0.789 175.553 176.300 0.069 0.000 1.161 107 M CA -0.086 55.294 55.300 0.134 0.000 0.903 107 M CB 2.235 34.923 32.600 0.146 0.000 1.711 107 M HN 0.930 nan 8.290 nan 0.000 0.451 108 E N 0.733 120.971 120.200 0.063 0.000 2.430 108 E HA 0.399 4.748 4.350 -0.002 0.000 0.279 108 E C -1.462 175.161 176.600 0.039 0.000 1.003 108 E CA -1.132 55.293 56.400 0.041 0.000 0.801 108 E CB 1.450 31.169 29.700 0.032 0.000 1.313 108 E HN 0.474 nan 8.360 nan 0.000 0.459 109 N N 0.693 119.410 118.700 0.029 0.000 2.527 109 N HA 0.200 4.939 4.740 -0.002 0.000 0.236 109 N C 0.371 175.894 175.510 0.021 0.000 0.999 109 N CA 0.292 53.357 53.050 0.025 0.000 0.935 109 N CB 1.482 39.982 38.487 0.022 0.000 1.132 109 N HN 0.683 nan 8.380 nan 0.000 0.511 110 A N 3.514 126.347 122.820 0.021 0.000 2.032 110 A HA -0.149 4.170 4.320 -0.002 0.000 0.221 110 A C 1.801 179.392 177.584 0.012 0.000 1.165 110 A CA 2.011 54.058 52.037 0.016 0.000 0.645 110 A CB -0.291 18.718 19.000 0.016 0.000 0.807 110 A HN 0.698 nan 8.150 nan 0.000 0.453 111 A N -1.116 121.711 122.820 0.012 0.000 2.218 111 A HA 0.324 4.642 4.320 -0.002 0.000 0.209 111 A C 1.090 178.680 177.584 0.009 0.000 1.168 111 A CA 1.373 53.416 52.037 0.010 0.000 0.804 111 A CB -0.246 18.759 19.000 0.009 0.000 0.834 111 A HN 0.811 nan 8.150 nan 0.000 0.482 112 T N -3.810 110.751 114.554 0.011 0.000 3.686 112 T HA 0.368 4.717 4.350 -0.002 0.000 0.248 112 T C -2.439 172.269 174.700 0.013 0.000 1.090 112 T CA -0.881 61.226 62.100 0.011 0.000 1.659 112 T CB 1.081 69.955 68.868 0.011 0.000 0.780 112 T HN -0.019 nan 8.240 nan 0.000 0.632 113 P HA 0.027 nan 4.420 nan 0.000 0.217 113 P C 2.001 179.309 177.300 0.013 0.000 1.150 113 P CA 1.047 64.154 63.100 0.012 0.000 0.832 113 P CB -0.237 31.468 31.700 0.007 0.000 0.787 114 G N -0.560 108.250 108.800 0.015 0.000 2.509 114 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 114 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 114 G C 1.406 176.324 174.900 0.030 0.000 1.124 114 G CA 0.488 45.603 45.100 0.025 0.000 0.776 114 G HN 0.244 nan 8.290 nan 0.000 0.547 115 Q N -0.118 119.696 119.800 0.022 0.000 2.219 115 Q HA 0.146 4.485 4.340 -0.002 0.000 0.209 115 Q C 1.701 177.713 176.000 0.021 0.000 0.854 115 Q CA 0.761 56.577 55.803 0.021 0.000 0.960 115 Q CB 0.949 29.696 28.738 0.015 0.000 1.116 115 Q HN 0.621 nan 8.270 nan 0.000 0.500 116 S N -1.900 113.813 115.700 0.021 0.000 2.615 116 S HA 0.113 4.581 4.470 -0.002 0.000 0.277 116 S C 0.221 174.832 174.600 0.017 0.000 1.068 116 S CA -0.427 57.785 58.200 0.020 0.000 1.315 116 S CB 0.090 63.302 63.200 0.021 0.000 1.193 116 S HN 0.131 nan 8.310 nan 0.000 0.656 117 L N 3.593 124.823 121.223 0.011 0.000 2.477 117 L HA 0.690 5.029 4.340 -0.002 0.000 0.272 117 L C -0.171 176.694 176.870 -0.009 0.000 1.157 117 L CA 0.414 55.254 54.840 -0.000 0.000 0.889 117 L CB 0.376 42.428 42.059 -0.013 0.000 1.158 117 L HN 0.443 nan 8.230 nan 0.000 0.473 118 A N 4.923 127.734 122.820 -0.014 0.000 2.408 118 A HA 0.704 5.023 4.320 -0.002 0.000 0.295 118 A C -0.956 176.581 177.584 -0.079 0.000 1.040 118 A CA -0.590 51.429 52.037 -0.029 0.000 0.707 118 A CB 0.886 19.878 19.000 -0.012 0.000 1.235 118 A HN 0.733 nan 8.150 nan 0.000 0.418 119 c N 1.067 119.622 118.600 -0.074 0.000 2.667 119 c HA 0.862 5.431 4.570 -0.002 0.000 0.323 119 c C -0.133 173.917 174.090 -0.067 0.000 1.214 119 c CA -0.527 55.731 56.329 -0.119 0.000 1.721 119 c CB 1.690 44.194 42.510 -0.010 0.000 2.275 119 c HN 0.911 nan 8.230 nan 0.000 0.491 120 Q N 0.449 120.013 119.800 -0.394 0.000 2.451 120 Q HA 0.700 5.039 4.340 -0.002 0.000 0.281 120 Q C -1.142 174.499 176.000 -0.599 0.000 1.099 120 Q CA -0.539 54.966 55.803 -0.498 0.000 0.806 120 Q CB 2.438 30.848 28.738 -0.546 0.000 1.419 120 Q HN 0.840 nan 8.270 nan 0.000 0.427 121 A N 2.451 124.721 122.820 -0.916 0.000 2.287 121 A HA 0.657 4.976 4.320 -0.002 0.000 0.317 121 A C -0.788 176.693 177.584 -0.173 0.000 1.220 121 A CA -0.508 51.181 52.037 -0.582 0.000 0.835 121 A CB 0.385 18.889 19.000 -0.827 0.000 1.180 121 A HN 0.597 nan 8.150 nan 0.000 0.500 122 L N 2.993 124.221 121.223 0.010 0.000 2.331 122 L HA 0.769 5.108 4.340 -0.002 0.000 0.275 122 L C -0.184 176.934 176.870 0.413 0.000 1.022 122 L CA -1.054 53.894 54.840 0.181 0.000 0.812 122 L CB 1.823 43.900 42.059 0.030 0.000 1.257 122 L HN 0.600 nan 8.230 nan 0.000 0.435 123 V N -0.794 119.447 119.914 0.545 0.000 2.914 123 V HA 0.544 4.663 4.120 -0.002 0.000 0.314 123 V C 0.567 176.937 176.094 0.460 0.000 1.084 123 V CA -0.941 61.673 62.300 0.523 0.000 0.963 123 V CB 2.245 34.249 31.823 0.302 0.000 1.025 123 V HN 0.670 nan 8.190 nan 0.000 0.432 124 R N 0.935 121.512 120.500 0.128 0.000 2.153 124 R HA 0.107 4.446 4.340 -0.002 0.000 0.218 124 R C 1.056 177.422 176.300 0.109 0.000 1.072 124 R CA 1.323 57.311 56.100 -0.186 0.000 0.990 124 R CB -0.289 29.800 30.300 -0.351 0.000 0.889 124 R HN 1.010 nan 8.270 nan 0.000 0.452 125 T N -2.775 111.876 114.554 0.160 0.000 2.949 125 T HA 0.275 4.624 4.350 -0.002 0.000 0.287 125 T C 0.419 175.039 174.700 -0.133 0.000 1.034 125 T CA -0.758 61.386 62.100 0.075 0.000 1.018 125 T CB 1.807 70.679 68.868 0.007 0.000 1.135 125 T HN -0.049 nan 8.240 nan 0.000 0.532 126 Q N 0.795 120.353 119.800 -0.404 0.000 2.404 126 Q HA 0.207 4.545 4.340 -0.002 0.000 0.272 126 Q C -0.329 175.553 176.000 -0.196 0.000 0.939 126 Q CA -0.011 55.492 55.803 -0.500 0.000 0.945 126 Q CB -0.238 28.178 28.738 -0.537 0.000 1.195 126 Q HN 0.416 nan 8.270 nan 0.000 0.415 127 M N 0.598 120.141 119.600 -0.093 0.000 2.508 127 M HA 0.282 4.761 4.480 -0.002 0.000 0.327 127 M C -0.264 176.038 176.300 0.004 0.000 1.160 127 M CA -1.044 54.235 55.300 -0.034 0.000 0.980 127 M CB 1.743 34.336 32.600 -0.013 0.000 1.693 127 M HN -0.042 nan 8.290 nan 0.000 0.452 128 V N 2.469 122.388 119.914 0.009 0.000 2.555 128 V HA 0.286 4.405 4.120 -0.002 0.000 0.286 128 V C -0.770 175.340 176.094 0.027 0.000 1.044 128 V CA -0.005 62.311 62.300 0.026 0.000 1.026 128 V CB 0.901 32.739 31.823 0.024 0.000 0.981 128 V HN 0.871 nan 8.190 nan 0.000 0.480 129 D N 4.242 124.664 120.400 0.037 0.000 2.461 129 D HA 0.317 4.956 4.640 -0.002 0.000 0.240 129 D C 0.418 176.727 176.300 0.016 0.000 1.094 129 D CA -0.358 53.663 54.000 0.035 0.000 0.868 129 D CB 1.651 42.491 40.800 0.068 0.000 1.062 129 D HN 0.649 nan 8.370 nan 0.000 0.530 130 D N 2.227 122.632 120.400 0.007 0.000 2.264 130 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 130 D C 1.373 177.663 176.300 -0.017 0.000 0.966 130 D CA 0.597 54.596 54.000 -0.001 0.000 0.864 130 D CB 0.553 41.352 40.800 -0.001 0.000 0.933 130 D HN 0.529 nan 8.370 nan 0.000 0.499 131 E N 0.743 120.926 120.200 -0.029 0.000 2.046 131 E HA -0.063 4.286 4.350 -0.002 0.000 0.190 131 E C 2.089 178.605 176.600 -0.140 0.000 0.982 131 E CA 0.650 57.009 56.400 -0.068 0.000 0.800 131 E CB -0.120 29.544 29.700 -0.061 0.000 0.756 131 E HN 0.141 nan 8.360 nan 0.000 0.449 132 A N 1.405 124.134 122.820 -0.150 0.000 1.917 132 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 132 A C 2.413 179.952 177.584 -0.074 0.000 1.182 132 A CA 1.493 53.410 52.037 -0.201 0.000 0.633 132 A CB -0.866 18.114 19.000 -0.034 0.000 0.819 132 A HN 0.235 nan 8.150 nan 0.000 0.448 133 L N -1.055 120.161 121.223 -0.013 0.000 2.046 133 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 133 L C 2.673 179.587 176.870 0.074 0.000 1.077 133 L CA 1.841 56.720 54.840 0.064 0.000 0.747 133 L CB -0.561 41.526 42.059 0.046 0.000 0.896 133 L HN 0.617 nan 8.230 nan 0.000 0.432 134 E N 0.720 120.923 120.200 0.005 0.000 2.077 134 E HA -0.265 4.083 4.350 -0.002 0.000 0.193 134 E C 2.176 178.765 176.600 -0.019 0.000 0.989 134 E CA 1.386 57.779 56.400 -0.011 0.000 0.800 134 E CB 0.118 29.799 29.700 -0.032 0.000 0.746 134 E HN 0.359 nan 8.360 nan 0.000 0.452 135 K N -0.356 120.009 120.400 -0.058 0.000 2.057 135 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 135 K C 1.987 178.612 176.600 0.042 0.000 1.049 135 K CA 1.355 57.604 56.287 -0.064 0.000 0.931 135 K CB -0.294 32.064 32.500 -0.236 0.000 0.714 135 K HN 0.133 nan 8.250 nan 0.000 0.440 136 F N 2.624 122.518 119.950 -0.093 0.000 2.102 136 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 136 F C 1.669 177.433 175.800 -0.060 0.000 1.105 136 F CA 1.673 59.637 58.000 -0.061 0.000 1.239 136 F CB -0.227 38.742 39.000 -0.051 0.000 0.991 136 F HN 0.035 nan 8.300 nan 0.000 0.474 137 D N 0.130 120.508 120.400 -0.036 0.000 2.144 137 D HA -0.176 4.462 4.640 -0.002 0.000 0.199 137 D C 2.145 178.359 176.300 -0.143 0.000 0.984 137 D CA 1.224 55.133 54.000 -0.152 0.000 0.834 137 D CB -0.337 40.427 40.800 -0.060 0.000 0.955 137 D HN 0.175 nan 8.370 nan 0.000 0.465 138 K N 1.439 121.789 120.400 -0.084 0.000 2.057 138 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 138 K C 1.830 178.377 176.600 -0.087 0.000 1.049 138 K CA 1.408 57.653 56.287 -0.071 0.000 0.931 138 K CB -0.549 31.925 32.500 -0.043 0.000 0.714 138 K HN -0.002 nan 8.250 nan 0.000 0.440 139 A N 0.239 123.002 122.820 -0.094 0.000 1.908 139 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 139 A C 1.813 179.300 177.584 -0.161 0.000 1.181 139 A CA 1.521 53.499 52.037 -0.098 0.000 0.627 139 A CB -0.532 18.433 19.000 -0.059 0.000 0.818 139 A HN 0.282 nan 8.150 nan 0.000 0.445 140 L N -0.025 121.036 121.223 -0.269 0.000 2.478 140 L HA -0.031 4.308 4.340 -0.002 0.000 0.223 140 L C 2.341 179.091 176.870 -0.200 0.000 1.140 140 L CA 1.131 55.797 54.840 -0.291 0.000 0.842 140 L CB -0.943 40.837 42.059 -0.466 0.000 0.953 140 L HN 0.515 nan 8.230 nan 0.000 0.452 141 Q N 0.827 120.534 119.800 -0.156 0.000 2.152 141 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 141 Q C -0.594 175.346 176.000 -0.100 0.000 0.985 141 Q CA 1.874 57.607 55.803 -0.117 0.000 0.863 141 Q CB -0.533 28.152 28.738 -0.087 0.000 0.904 141 Q HN 0.414 nan 8.270 nan 0.000 0.422 142 P HA 0.178 nan 4.420 nan 0.000 0.267 142 P C 0.080 177.329 177.300 -0.084 0.000 1.289 142 P CA 0.073 63.128 63.100 -0.076 0.000 0.866 142 P CB 0.173 31.839 31.700 -0.057 0.000 1.309 143 L N 2.463 123.620 121.223 -0.110 0.000 2.399 143 L HA 0.334 4.673 4.340 -0.002 0.000 0.266 143 L C -1.753 175.033 176.870 -0.140 0.000 1.114 143 L CA -1.987 52.785 54.840 -0.113 0.000 0.804 143 L CB 0.819 42.800 42.059 -0.130 0.000 1.146 143 L HN -0.166 nan 8.230 nan 0.000 0.451 144 P HA 0.196 nan 4.420 nan 0.000 0.219 144 P C -0.915 176.197 177.300 -0.313 0.000 1.847 144 P CA -0.373 62.617 63.100 -0.183 0.000 1.059 144 P CB 0.472 32.133 31.700 -0.067 0.000 1.900 145 M N 1.743 121.127 119.600 -0.360 0.000 2.249 145 M HA 0.224 4.703 4.480 -0.002 0.000 0.351 145 M C 0.779 176.749 176.300 -0.549 0.000 1.180 145 M CA -0.197 54.903 55.300 -0.332 0.000 1.127 145 M CB 0.254 32.716 32.600 -0.230 0.000 1.546 145 M HN 0.298 nan 8.290 nan 0.000 0.461 146 H N 0.969 120.018 119.070 -0.036 0.000 2.986 146 H HA 0.507 5.062 4.556 -0.002 0.000 0.267 146 H C -0.352 174.963 175.328 -0.022 0.000 1.072 146 H CA -0.057 55.974 56.048 -0.027 0.000 1.202 146 H CB 1.402 31.152 29.762 -0.020 0.000 1.535 146 H HN 0.567 nan 8.280 nan 0.000 0.522 147 I N 0.737 121.332 120.570 0.041 0.000 2.619 147 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 147 I C -1.501 174.617 176.117 0.002 0.000 1.100 147 I CA -1.058 60.258 61.300 0.026 0.000 1.043 147 I CB 1.864 39.889 38.000 0.041 0.000 1.239 147 I HN -0.017 nan 8.210 nan 0.000 0.420 148 R N 7.920 128.418 120.500 -0.003 0.000 2.574 148 R HA 0.679 5.018 4.340 -0.002 0.000 0.288 148 R C -2.346 173.939 176.300 -0.024 0.000 1.004 148 R CA -0.633 55.474 56.100 0.011 0.000 0.895 148 R CB 1.812 32.110 30.300 -0.004 0.000 1.191 148 R HN 0.689 nan 8.270 nan 0.000 0.444 149 L N 2.792 123.986 121.223 -0.049 0.000 2.386 149 L HA 0.550 4.889 4.340 -0.002 0.000 0.271 149 L C -0.453 176.184 176.870 -0.389 0.000 0.993 149 L CA -0.902 53.784 54.840 -0.255 0.000 0.819 149 L CB 2.335 44.223 42.059 -0.285 0.000 1.294 149 L HN 0.776 nan 8.230 nan 0.000 0.414 150 S N 0.854 116.246 115.700 -0.514 0.000 2.542 150 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 150 S C -1.005 173.223 174.600 -0.621 0.000 1.089 150 S CA -0.697 57.241 58.200 -0.436 0.000 0.961 150 S CB 1.751 64.862 63.200 -0.149 0.000 1.062 150 S HN 0.314 nan 8.310 nan 0.000 0.483 151 F N 1.013 120.995 119.950 0.052 0.000 2.561 151 F HA 0.485 5.010 4.527 -0.003 0.000 0.321 151 F C 0.603 176.431 175.800 0.046 0.000 1.065 151 F CA -0.939 57.105 58.000 0.074 0.000 0.934 151 F CB 1.810 40.895 39.000 0.141 0.000 1.215 151 F HN 0.751 nan 8.300 nan 0.000 0.471 152 N N 2.819 121.656 118.700 0.228 0.000 2.406 152 N HA 0.216 4.955 4.740 -0.002 0.000 0.251 152 N C -2.028 173.551 175.510 0.116 0.000 1.069 152 N CA -1.610 51.513 53.050 0.121 0.000 0.947 152 N CB 1.183 39.711 38.487 0.069 0.000 1.111 152 N HN 0.217 nan 8.380 nan 0.000 0.497 153 P HA -0.138 nan 4.420 nan 0.000 0.219 153 P C 1.229 178.485 177.300 -0.073 0.000 1.146 153 P CA 0.945 64.058 63.100 0.021 0.000 0.808 153 P CB 0.212 31.870 31.700 -0.071 0.000 0.779 154 T N -0.865 113.635 114.554 -0.089 0.000 2.737 154 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 154 T C 1.830 176.498 174.700 -0.053 0.000 1.040 154 T CA 1.251 63.299 62.100 -0.087 0.000 1.142 154 T CB -0.312 68.519 68.868 -0.062 0.000 0.861 154 T HN 0.052 nan 8.240 nan 0.000 0.456 155 R N 0.064 120.545 120.500 -0.032 0.000 2.070 155 R HA -0.005 4.334 4.340 -0.002 0.000 0.233 155 R C 2.342 178.586 176.300 -0.093 0.000 1.137 155 R CA 1.351 57.426 56.100 -0.041 0.000 0.945 155 R CB -0.778 29.518 30.300 -0.008 0.000 0.845 155 R HN 0.386 nan 8.270 nan 0.000 0.430 156 M N 0.888 120.396 119.600 -0.154 0.000 2.236 156 M HA 0.088 4.566 4.480 -0.002 0.000 0.266 156 M C 1.000 177.234 176.300 -0.111 0.000 1.070 156 M CA 0.566 55.715 55.300 -0.252 0.000 1.137 156 M CB -0.408 31.851 32.600 -0.569 0.000 1.378 156 M HN 0.137 nan 8.290 nan 0.000 0.426 157 A N 0.000 122.811 122.820 -0.014 0.000 2.254 157 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 157 A CA 0.000 52.077 52.037 0.067 0.000 0.836 157 A CB 0.000 19.060 19.000 0.100 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486