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 3eym_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 L N -0.209 121.001 121.223 -0.022 0.000 2.349 2 L HA -0.001 4.340 4.340 0.001 0.000 0.220 2 L C 1.914 178.530 176.870 -0.423 0.000 1.130 2 L CA 1.243 55.937 54.840 -0.243 0.000 0.791 2 L CB -0.298 41.534 42.059 -0.379 0.000 0.918 2 L HN 0.489 nan 8.230 nan 0.000 0.444 3 F N -1.159 118.782 119.950 -0.015 0.000 2.717 3 F HA 0.289 4.816 4.527 0.001 0.000 0.297 3 F C 1.832 177.649 175.800 0.029 0.000 1.113 3 F CA 0.491 58.495 58.000 0.007 0.000 1.319 3 F CB 0.201 39.203 39.000 0.003 0.000 1.097 3 F HN 0.051 nan 8.300 nan 0.000 0.595 4 G N 0.347 109.210 108.800 0.105 0.000 2.136 4 G HA2 -0.240 3.720 3.960 0.001 0.000 0.242 4 G HA3 -0.240 3.720 3.960 0.001 0.000 0.242 4 G C 0.948 175.772 174.900 -0.127 0.000 0.989 4 G CA 0.429 45.560 45.100 0.053 0.000 0.682 4 G HN 0.576 nan 8.290 nan 0.000 0.522 5 A N -0.552 122.085 122.820 -0.306 0.000 1.944 5 A HA 0.681 5.002 4.320 0.001 0.000 0.209 5 A C 1.123 178.339 177.584 -0.614 0.000 1.328 5 A CA 0.780 52.269 52.037 -0.914 0.000 0.693 5 A CB 0.165 18.772 19.000 -0.654 0.000 0.994 5 A HN 0.688 nan 8.150 nan 0.000 0.485 6 I N 0.324 120.704 120.570 -0.317 0.000 2.452 6 I HA 0.334 4.505 4.170 0.001 0.000 0.287 6 I C 1.134 177.131 176.117 -0.200 0.000 1.079 6 I CA 0.576 61.732 61.300 -0.240 0.000 1.387 6 I CB 0.961 38.875 38.000 -0.143 0.000 1.404 6 I HN 0.596 nan 8.210 nan 0.000 0.522 7 A N 4.319 127.018 122.820 -0.201 0.000 2.905 7 A HA -0.143 4.178 4.320 0.001 0.000 0.260 7 A C 0.758 178.258 177.584 -0.140 0.000 1.398 7 A CA 0.997 52.946 52.037 -0.147 0.000 0.840 7 A CB -2.091 16.843 19.000 -0.109 0.000 1.059 7 A HN 0.994 nan 8.150 nan 0.000 0.647 8 G N -1.300 107.376 108.800 -0.207 0.000 3.359 8 G HA2 0.534 4.494 3.960 0.001 0.000 0.187 8 G HA3 0.534 4.494 3.960 0.001 0.000 0.187 8 G C 0.651 175.455 174.900 -0.160 0.000 1.294 8 G CA 0.170 45.175 45.100 -0.159 0.000 0.769 8 G HN 1.148 nan 8.290 nan 0.000 0.733 9 F N 0.557 120.438 119.950 -0.115 0.000 2.408 9 F HA 0.346 4.874 4.527 0.001 0.000 0.300 9 F C 0.828 176.546 175.800 -0.137 0.000 1.090 9 F CA -0.070 57.848 58.000 -0.137 0.000 1.427 9 F CB -0.440 38.443 39.000 -0.194 0.000 1.070 9 F HN -0.136 nan 8.300 nan 0.000 0.549 10 I N 1.785 122.075 120.570 -0.466 0.000 2.287 10 I HA 0.076 4.247 4.170 0.001 0.000 0.290 10 I C 1.127 177.120 176.117 -0.208 0.000 1.069 10 I CA -0.163 60.957 61.300 -0.300 0.000 1.237 10 I CB 0.983 38.714 38.000 -0.448 0.000 1.418 10 I HN 0.165 nan 8.210 nan 0.000 0.481 11 E N 4.932 125.072 120.200 -0.099 0.000 2.070 11 E HA -0.191 4.160 4.350 0.001 0.000 0.197 11 E C 0.299 176.844 176.600 -0.092 0.000 1.004 11 E CA 1.308 57.667 56.400 -0.068 0.000 0.805 11 E CB 0.169 29.860 29.700 -0.013 0.000 0.744 11 E HN 0.761 nan 8.360 nan 0.000 0.451 12 N N -1.822 116.808 118.700 -0.115 0.000 3.106 12 N HA 0.211 4.951 4.740 0.001 0.000 0.253 12 N C -0.450 174.918 175.510 -0.237 0.000 1.506 12 N CA -0.501 52.470 53.050 -0.132 0.000 0.876 12 N CB 0.863 39.318 38.487 -0.053 0.000 1.452 12 N HN 0.001 nan 8.380 nan 0.000 0.542 13 G N -1.013 107.663 108.800 -0.206 0.000 2.547 13 G HA2 0.445 4.405 3.960 0.001 0.000 0.291 13 G HA3 0.445 4.405 3.960 0.001 0.000 0.291 13 G C -1.190 173.664 174.900 -0.076 0.000 1.211 13 G CA -0.499 44.437 45.100 -0.273 0.000 0.950 13 G HN 0.420 nan 8.290 nan 0.000 0.504 14 W N 0.520 121.790 121.300 -0.050 0.000 2.296 14 W HA 0.412 5.073 4.660 0.001 0.000 0.316 14 W C 0.705 177.200 176.519 -0.041 0.000 1.022 14 W CA -1.102 56.224 57.345 -0.032 0.000 1.324 14 W CB 0.703 30.156 29.460 -0.011 0.000 1.227 14 W HN 0.800 nan 8.180 nan 0.000 0.409 15 E N 1.383 121.679 120.200 0.160 0.000 2.268 15 E HA -0.108 4.243 4.350 0.001 0.000 0.195 15 E C 2.146 178.792 176.600 0.076 0.000 0.995 15 E CA 1.081 57.527 56.400 0.077 0.000 0.836 15 E CB 0.158 29.882 29.700 0.039 0.000 0.763 15 E HN 0.631 nan 8.360 nan 0.000 0.491 16 G N 1.283 110.137 108.800 0.090 0.000 2.448 16 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 16 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 16 G C 0.865 175.803 174.900 0.063 0.000 1.127 16 G CA -0.002 45.124 45.100 0.044 0.000 0.766 16 G HN 0.168 nan 8.290 nan 0.000 0.552 17 M N 1.794 121.475 119.600 0.135 0.000 2.151 17 M HA 0.381 4.862 4.480 0.001 0.000 0.349 17 M C 0.792 177.161 176.300 0.115 0.000 1.284 17 M CA -0.509 54.882 55.300 0.151 0.000 1.173 17 M CB 0.586 33.355 32.600 0.282 0.000 1.469 17 M HN 0.150 nan 8.290 nan 0.000 0.439 18 I N 0.927 121.550 120.570 0.088 0.000 3.968 18 I HA 0.198 4.369 4.170 0.001 0.000 0.328 18 I C 0.722 176.893 176.117 0.091 0.000 1.290 18 I CA 0.159 61.504 61.300 0.075 0.000 1.163 18 I CB -0.063 37.968 38.000 0.051 0.000 1.024 18 I HN 0.533 nan 8.210 nan 0.000 0.413 19 D N 0.409 120.870 120.400 0.103 0.000 2.424 19 D HA 0.461 5.102 4.640 0.001 0.000 0.220 19 D C 0.712 177.084 176.300 0.121 0.000 1.150 19 D CA 0.064 54.124 54.000 0.099 0.000 0.831 19 D CB 0.420 41.270 40.800 0.083 0.000 0.981 19 D HN 0.397 nan 8.370 nan 0.000 0.500 20 G N -0.790 108.110 108.800 0.166 0.000 2.322 20 G HA2 0.201 4.161 3.960 0.001 0.000 0.295 20 G HA3 0.201 4.161 3.960 0.001 0.000 0.295 20 G C -1.151 173.930 174.900 0.302 0.000 1.369 20 G CA -0.830 44.389 45.100 0.198 0.000 0.821 20 G HN -0.035 nan 8.290 nan 0.000 0.536 21 W N -0.533 120.671 121.300 -0.160 0.000 2.588 21 W HA 0.414 5.075 4.660 0.001 0.000 0.277 21 W C 0.237 176.386 176.519 -0.616 0.000 1.221 21 W CA 0.042 57.121 57.345 -0.442 0.000 1.355 21 W CB -0.180 28.884 29.460 -0.660 0.000 1.083 21 W HN 0.380 nan 8.180 nan 0.000 0.581 22 Y N -0.606 119.804 120.300 0.183 0.000 2.536 22 Y HA 0.746 5.297 4.550 0.001 0.000 0.347 22 Y C 0.759 176.675 175.900 0.027 0.000 1.000 22 Y CA -1.023 57.092 58.100 0.024 0.000 1.051 22 Y CB 1.669 40.113 38.460 -0.026 0.000 1.259 22 Y HN -0.142 nan 8.280 nan 0.000 0.468 23 G N 0.332 109.203 108.800 0.119 0.000 2.342 23 G HA2 0.516 4.476 3.960 0.001 0.000 0.297 23 G HA3 0.516 4.476 3.960 0.001 0.000 0.297 23 G C -2.365 172.590 174.900 0.090 0.000 1.313 23 G CA -0.991 44.167 45.100 0.097 0.000 0.830 23 G HN 0.261 nan 8.290 nan 0.000 0.506 24 F N 0.134 120.309 119.950 0.375 0.000 2.480 24 F HA 0.778 5.305 4.527 0.001 0.000 0.329 24 F C 0.729 176.657 175.800 0.214 0.000 1.091 24 F CA -0.707 57.492 58.000 0.331 0.000 0.972 24 F CB 2.332 41.435 39.000 0.172 0.000 1.150 24 F HN 0.095 nan 8.300 nan 0.000 0.467 25 R N 1.306 122.012 120.500 0.345 0.000 2.534 25 R HA 0.480 4.821 4.340 0.001 0.000 0.301 25 R C -1.074 175.362 176.300 0.226 0.000 0.961 25 R CA -0.908 55.233 56.100 0.068 0.000 0.871 25 R CB 1.902 31.984 30.300 -0.364 0.000 1.170 25 R HN 0.948 nan 8.270 nan 0.000 0.446 26 H N -0.268 118.812 119.070 0.017 0.000 2.908 26 H HA 0.543 5.100 4.556 0.001 0.000 0.350 26 H C -1.225 174.097 175.328 -0.010 0.000 1.217 26 H CA -1.039 55.023 56.048 0.024 0.000 1.168 26 H CB 1.921 31.694 29.762 0.017 0.000 1.891 26 H HN 0.405 nan 8.280 nan 0.000 0.566 27 Q N 1.859 121.607 119.800 -0.086 0.000 2.280 27 Q HA 0.325 4.665 4.340 0.001 0.000 0.259 27 Q C -1.841 174.140 176.000 -0.032 0.000 0.964 27 Q CA -0.827 54.887 55.803 -0.148 0.000 0.844 27 Q CB 1.741 30.421 28.738 -0.097 0.000 1.334 27 Q HN 0.945 nan 8.270 nan 0.000 0.423 28 N N 0.881 119.566 118.700 -0.026 0.000 3.387 28 N HA 0.278 5.018 4.740 0.001 0.000 0.322 28 N C 0.431 175.943 175.510 0.003 0.000 1.588 28 N CA -0.018 53.044 53.050 0.020 0.000 0.778 28 N CB 0.127 38.665 38.487 0.084 0.000 1.883 28 N HN 0.552 nan 8.380 nan 0.000 0.628 29 S N -0.384 115.327 115.700 0.019 0.000 2.380 29 S HA -0.249 4.222 4.470 0.001 0.000 0.229 29 S C 0.954 175.561 174.600 0.012 0.000 1.043 29 S CA 1.567 59.777 58.200 0.016 0.000 1.038 29 S CB -0.812 62.405 63.200 0.029 0.000 0.872 29 S HN 0.692 nan 8.310 nan 0.000 0.456 30 E N 1.625 121.838 120.200 0.022 0.000 2.511 30 E HA 0.359 4.709 4.350 0.001 0.000 0.196 30 E C 1.244 177.839 176.600 -0.008 0.000 1.066 30 E CA 0.206 56.616 56.400 0.017 0.000 0.871 30 E CB -0.120 29.604 29.700 0.039 0.000 0.863 30 E HN 0.711 nan 8.360 nan 0.000 0.520 31 G N 1.201 109.980 108.800 -0.035 0.000 2.301 31 G HA2 -0.161 3.800 3.960 0.001 0.000 0.194 31 G HA3 -0.161 3.800 3.960 0.001 0.000 0.194 31 G C -0.494 174.301 174.900 -0.174 0.000 1.266 31 G CA -0.385 44.668 45.100 -0.078 0.000 1.210 31 G HN 0.209 nan 8.290 nan 0.000 0.524 32 T N -2.049 112.372 114.554 -0.222 0.000 2.893 32 T HA 0.894 5.245 4.350 0.001 0.000 0.293 32 T C 0.183 174.660 174.700 -0.372 0.000 1.027 32 T CA 0.719 62.589 62.100 -0.383 0.000 0.988 32 T CB 1.779 70.501 68.868 -0.243 0.000 1.043 32 T HN 2.315 nan 8.240 nan 0.000 0.461 33 G N 0.659 109.108 108.800 -0.585 0.000 2.921 33 G HA2 0.693 4.654 3.960 0.001 0.000 0.291 33 G HA3 0.693 4.654 3.960 0.001 0.000 0.291 33 G C -1.841 173.092 174.900 0.056 0.000 1.370 33 G CA -0.967 44.075 45.100 -0.095 0.000 0.847 33 G HN 0.964 nan 8.290 nan 0.000 0.532 34 Q N -1.105 118.768 119.800 0.123 0.000 2.313 34 Q HA 0.615 4.955 4.340 0.001 0.000 0.260 34 Q C -1.703 174.372 176.000 0.125 0.000 0.972 34 Q CA -0.804 55.044 55.803 0.075 0.000 0.886 34 Q CB 1.899 30.590 28.738 -0.079 0.000 1.373 34 Q HN 1.273 nan 8.270 nan 0.000 0.416 35 A N 2.193 125.131 122.820 0.197 0.000 2.486 35 A HA 0.908 5.229 4.320 0.001 0.000 0.300 35 A C -1.054 176.708 177.584 0.297 0.000 1.048 35 A CA -0.126 52.034 52.037 0.204 0.000 0.696 35 A CB 1.708 20.802 19.000 0.158 0.000 1.278 35 A HN 0.898 nan 8.150 nan 0.000 0.405 36 A N 1.002 123.962 122.820 0.234 0.000 2.351 36 A HA 0.545 4.865 4.320 0.001 0.000 0.257 36 A C -0.158 177.587 177.584 0.268 0.000 1.087 36 A CA 0.124 52.304 52.037 0.239 0.000 0.798 36 A CB 0.125 19.231 19.000 0.177 0.000 1.033 36 A HN 0.868 nan 8.150 nan 0.000 0.488 37 D N 1.080 121.633 120.400 0.255 0.000 2.280 37 D HA 0.434 5.075 4.640 0.001 0.000 0.236 37 D C 0.607 177.011 176.300 0.172 0.000 1.082 37 D CA -0.535 53.621 54.000 0.260 0.000 0.834 37 D CB 0.693 41.632 40.800 0.232 0.000 1.100 37 D HN 0.217 nan 8.370 nan 0.000 0.486 38 L N 4.070 125.371 121.223 0.130 0.000 2.068 38 L HA 0.085 4.426 4.340 0.001 0.000 0.204 38 L C 2.249 179.146 176.870 0.045 0.000 1.076 38 L CA 1.266 56.148 54.840 0.070 0.000 0.753 38 L CB -0.560 41.528 42.059 0.049 0.000 0.910 38 L HN 0.476 nan 8.230 nan 0.000 0.439 39 K N -0.440 119.991 120.400 0.052 0.000 2.044 39 K HA -0.208 4.112 4.320 0.001 0.000 0.210 39 K C 2.315 178.923 176.600 0.014 0.000 1.049 39 K CA 1.917 58.219 56.287 0.025 0.000 0.927 39 K CB -0.113 32.405 32.500 0.031 0.000 0.713 39 K HN 0.449 nan 8.250 nan 0.000 0.443 40 S N -0.817 114.905 115.700 0.037 0.000 2.371 40 S HA -0.099 4.372 4.470 0.001 0.000 0.224 40 S C 2.019 176.718 174.600 0.164 0.000 1.029 40 S CA 1.473 59.681 58.200 0.015 0.000 0.978 40 S CB -0.694 62.436 63.200 -0.116 0.000 0.833 40 S HN 0.259 nan 8.310 nan 0.000 0.466 41 T N 2.084 116.783 114.554 0.241 0.000 2.653 41 T HA -0.207 4.143 4.350 0.001 0.000 0.268 41 T C 1.950 176.517 174.700 -0.221 0.000 1.035 41 T CA 2.049 64.166 62.100 0.029 0.000 1.154 41 T CB -0.601 68.231 68.868 -0.060 0.000 0.862 41 T HN 0.435 nan 8.240 nan 0.000 0.441 42 Q N 0.927 120.648 119.800 -0.132 0.000 2.124 42 Q HA 0.077 4.418 4.340 0.001 0.000 0.202 42 Q C 2.329 178.250 176.000 -0.132 0.000 0.977 42 Q CA 1.713 57.423 55.803 -0.154 0.000 0.850 42 Q CB -0.775 27.912 28.738 -0.084 0.000 0.901 42 Q HN 0.542 nan 8.270 nan 0.000 0.429 43 A N 0.122 122.899 122.820 -0.072 0.000 1.877 43 A HA -0.070 4.251 4.320 0.001 0.000 0.216 43 A C 2.262 179.817 177.584 -0.048 0.000 1.186 43 A CA 1.982 53.989 52.037 -0.050 0.000 0.620 43 A CB -1.171 17.806 19.000 -0.039 0.000 0.822 43 A HN 0.480 nan 8.150 nan 0.000 0.443 44 A N -0.078 122.727 122.820 -0.026 0.000 1.858 44 A HA -0.087 4.233 4.320 0.001 0.000 0.216 44 A C 2.138 179.637 177.584 -0.142 0.000 1.190 44 A CA 1.563 53.612 52.037 0.020 0.000 0.617 44 A CB -0.681 18.478 19.000 0.264 0.000 0.827 44 A HN 0.476 nan 8.150 nan 0.000 0.443 45 I N -0.026 120.272 120.570 -0.452 0.000 2.208 45 I HA -0.279 3.892 4.170 0.001 0.000 0.245 45 I C 1.955 177.973 176.117 -0.165 0.000 1.097 45 I CA 1.605 62.645 61.300 -0.433 0.000 1.363 45 I CB -0.458 37.190 38.000 -0.586 0.000 1.051 45 I HN 0.263 nan 8.210 nan 0.000 0.413 46 D N 0.453 120.776 120.400 -0.129 0.000 2.104 46 D HA -0.212 4.428 4.640 0.001 0.000 0.194 46 D C 2.287 178.575 176.300 -0.020 0.000 0.994 46 D CA 1.338 55.301 54.000 -0.062 0.000 0.830 46 D CB -0.256 40.514 40.800 -0.050 0.000 0.959 46 D HN 0.435 nan 8.370 nan 0.000 0.452 47 Q N -0.193 119.604 119.800 -0.004 0.000 2.079 47 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 47 Q C 2.496 178.533 176.000 0.060 0.000 0.974 47 Q CA 0.656 56.481 55.803 0.037 0.000 0.840 47 Q CB 0.036 28.803 28.738 0.049 0.000 0.898 47 Q HN 0.337 nan 8.270 nan 0.000 0.430 48 I N 1.232 121.841 120.570 0.064 0.000 2.226 48 I HA -0.293 3.878 4.170 0.001 0.000 0.245 48 I C 1.783 177.939 176.117 0.065 0.000 1.100 48 I CA 0.810 62.166 61.300 0.092 0.000 1.374 48 I CB -0.351 37.741 38.000 0.153 0.000 1.057 48 I HN 0.235 nan 8.210 nan 0.000 0.413 49 N N 1.238 119.959 118.700 0.034 0.000 2.120 49 N HA -0.130 4.611 4.740 0.001 0.000 0.188 49 N C 1.923 177.448 175.510 0.026 0.000 1.024 49 N CA 1.584 54.648 53.050 0.024 0.000 0.852 49 N CB -0.827 37.661 38.487 0.002 0.000 1.003 49 N HN 0.439 nan 8.380 nan 0.000 0.424 50 G N 1.632 110.447 108.800 0.026 0.000 2.491 50 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 50 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 50 G C 1.639 176.561 174.900 0.038 0.000 1.180 50 G CA 0.909 46.027 45.100 0.029 0.000 0.774 50 G HN 0.316 nan 8.290 nan 0.000 0.562 51 K N -0.523 119.910 120.400 0.055 0.000 2.009 51 K HA -0.058 4.263 4.320 0.001 0.000 0.210 51 K C 2.447 179.074 176.600 0.045 0.000 1.049 51 K CA 1.258 57.581 56.287 0.059 0.000 0.929 51 K CB -0.387 32.166 32.500 0.088 0.000 0.714 51 K HN 0.266 nan 8.250 nan 0.000 0.440 52 L N 2.035 123.286 121.223 0.046 0.000 1.989 52 L HA -0.211 4.129 4.340 0.001 0.000 0.211 52 L C 1.534 178.419 176.870 0.025 0.000 1.071 52 L CA 1.846 56.708 54.840 0.036 0.000 0.749 52 L CB -0.582 41.501 42.059 0.039 0.000 0.890 52 L HN 0.160 nan 8.230 nan 0.000 0.431 53 N N -0.271 118.442 118.700 0.023 0.000 2.289 53 N HA -0.203 4.538 4.740 0.001 0.000 0.184 53 N C 1.988 177.507 175.510 0.014 0.000 1.016 53 N CA 1.142 54.201 53.050 0.016 0.000 0.872 53 N CB -0.362 38.132 38.487 0.013 0.000 0.973 53 N HN 0.344 nan 8.380 nan 0.000 0.433 54 R N 0.257 120.768 120.500 0.018 0.000 2.153 54 R HA 0.108 4.448 4.340 0.001 0.000 0.218 54 R C 1.613 177.923 176.300 0.017 0.000 1.072 54 R CA 0.515 56.625 56.100 0.017 0.000 0.990 54 R CB 0.080 30.391 30.300 0.019 0.000 0.889 54 R HN -0.033 nan 8.270 nan 0.000 0.452 55 V N 0.032 119.956 119.914 0.018 0.000 2.825 55 V HA -0.022 4.099 4.120 0.001 0.000 0.246 55 V C 1.463 177.561 176.094 0.006 0.000 1.068 55 V CA 0.694 63.004 62.300 0.017 0.000 1.088 55 V CB 0.059 31.894 31.823 0.021 0.000 0.733 55 V HN 0.231 nan 8.190 nan 0.000 0.468 56 I N -0.120 120.453 120.570 0.005 0.000 3.444 56 I HA 0.084 4.254 4.170 0.001 0.000 0.287 56 I C 1.246 177.360 176.117 -0.005 0.000 1.302 56 I CA 0.333 61.632 61.300 -0.002 0.000 1.368 56 I CB -1.175 36.826 38.000 0.002 0.000 1.048 56 I HN 0.324 nan 8.210 nan 0.000 0.487 57 E N 2.179 122.378 120.200 -0.002 0.000 2.408 57 E HA -0.001 4.349 4.350 0.001 0.000 0.259 57 E C 0.128 176.720 176.600 -0.012 0.000 1.110 57 E CA -0.290 56.108 56.400 -0.003 0.000 0.929 57 E CB 0.811 30.514 29.700 0.004 0.000 0.971 57 E HN 0.200 nan 8.360 nan 0.000 0.438 58 K N 0.890 121.282 120.400 -0.013 0.000 2.513 58 K HA -0.092 4.229 4.320 0.001 0.000 0.275 58 K C 0.596 177.171 176.600 -0.042 0.000 1.025 58 K CA 0.343 56.616 56.287 -0.024 0.000 1.125 58 K CB -0.474 32.015 32.500 -0.018 0.000 0.843 58 K HN 0.481 nan 8.250 nan 0.000 0.486 59 T N 0.605 115.122 114.554 -0.062 0.000 2.667 59 T HA 0.086 4.437 4.350 0.001 0.000 0.305 59 T C 0.214 174.856 174.700 -0.096 0.000 1.022 59 T CA -0.741 61.299 62.100 -0.099 0.000 0.995 59 T CB 0.374 69.173 68.868 -0.115 0.000 1.026 59 T HN 0.526 nan 8.240 nan 0.000 0.527 60 N N 1.228 119.849 118.700 -0.130 0.000 2.417 60 N HA 0.326 5.067 4.740 0.001 0.000 0.300 60 N C -0.645 174.761 175.510 -0.173 0.000 1.102 60 N CA -0.799 52.175 53.050 -0.126 0.000 0.886 60 N CB 1.416 39.835 38.487 -0.113 0.000 1.203 60 N HN 0.857 nan 8.380 nan 0.000 0.496 61 E N 0.183 120.258 120.200 -0.208 0.000 2.197 61 E HA 0.536 4.887 4.350 0.001 0.000 0.281 61 E C -0.966 175.304 176.600 -0.550 0.000 0.995 61 E CA -0.722 55.465 56.400 -0.355 0.000 0.808 61 E CB 1.370 30.867 29.700 -0.338 0.000 1.093 61 E HN 0.154 nan 8.360 nan 0.000 0.394 62 K N 2.361 122.419 120.400 -0.570 0.000 2.316 62 K HA 0.424 4.745 4.320 0.001 0.000 0.251 62 K C -1.167 175.087 176.600 -0.576 0.000 0.934 62 K CA -0.469 55.502 56.287 -0.527 0.000 0.802 62 K CB 1.048 33.407 32.500 -0.235 0.000 1.171 62 K HN 0.400 nan 8.250 nan 0.000 0.426 63 F N -0.308 119.658 119.950 0.027 0.000 2.418 63 F HA 0.256 4.784 4.527 0.001 0.000 0.185 63 F C 0.492 176.346 175.800 0.091 0.000 1.209 63 F CA -0.194 57.837 58.000 0.051 0.000 1.116 63 F CB -0.709 38.323 39.000 0.053 0.000 1.557 63 F HN 0.430 nan 8.300 nan 0.000 0.524 64 H N 1.389 120.599 119.070 0.234 0.000 2.975 64 H HA 0.282 4.838 4.556 0.001 0.000 0.303 64 H C -0.486 174.887 175.328 0.076 0.000 1.023 64 H CA 0.293 56.410 56.048 0.116 0.000 1.473 64 H CB 0.011 29.828 29.762 0.092 0.000 1.498 64 H HN 0.307 nan 8.280 nan 0.000 0.549 65 Q N 3.223 122.865 119.800 -0.264 0.000 3.304 65 Q HA 0.429 4.770 4.340 0.001 0.000 0.269 65 Q C 0.026 175.838 176.000 -0.312 0.000 1.025 65 Q CA -1.113 54.566 55.803 -0.207 0.000 0.836 65 Q CB 1.278 29.959 28.738 -0.095 0.000 1.831 65 Q HN 0.724 nan 8.270 nan 0.000 0.455 66 I N -1.317 119.165 120.570 -0.147 0.000 2.834 66 I HA 0.356 4.526 4.170 0.001 0.000 0.305 66 I C -0.082 175.984 176.117 -0.085 0.000 1.008 66 I CA -0.939 60.305 61.300 -0.094 0.000 1.273 66 I CB 0.744 38.748 38.000 0.005 0.000 1.432 66 I HN 0.299 nan 8.210 nan 0.000 0.557 67 E N 3.141 123.307 120.200 -0.058 0.000 2.390 67 E HA 0.170 4.521 4.350 0.001 0.000 0.261 67 E C -0.343 176.143 176.600 -0.190 0.000 1.076 67 E CA -0.028 56.276 56.400 -0.160 0.000 0.905 67 E CB 1.028 30.594 29.700 -0.223 0.000 0.984 67 E HN 0.598 nan 8.360 nan 0.000 0.427 68 K N 0.804 120.994 120.400 -0.350 0.000 2.517 68 K HA 0.207 4.528 4.320 0.001 0.000 0.210 68 K C -0.164 176.257 176.600 -0.298 0.000 1.166 68 K CA 0.066 56.241 56.287 -0.186 0.000 1.030 68 K CB 1.206 33.668 32.500 -0.064 0.000 0.974 68 K HN 0.381 nan 8.250 nan 0.000 0.585 69 E N 0.299 120.067 120.200 -0.721 0.000 2.340 69 E HA 0.485 4.836 4.350 0.001 0.000 0.273 69 E C -1.452 174.610 176.600 -0.897 0.000 0.891 69 E CA -0.738 55.361 56.400 -0.500 0.000 0.757 69 E CB 1.971 31.538 29.700 -0.222 0.000 1.231 69 E HN -0.139 nan 8.360 nan 0.000 0.439 70 F N 0.250 120.208 119.950 0.014 0.000 2.581 70 F HA 0.177 4.704 4.527 0.001 0.000 0.311 70 F C 0.999 176.807 175.800 0.013 0.000 1.113 70 F CA -0.721 57.288 58.000 0.014 0.000 0.935 70 F CB 2.015 41.024 39.000 0.015 0.000 1.232 70 F HN 0.467 nan 8.300 nan 0.000 0.445 71 S N -0.741 115.060 115.700 0.168 0.000 2.503 71 S HA 0.296 4.767 4.470 0.001 0.000 0.215 71 S C 0.070 174.727 174.600 0.095 0.000 1.003 71 S CA 0.040 58.299 58.200 0.099 0.000 0.910 71 S CB -0.085 63.149 63.200 0.057 0.000 0.790 71 S HN 0.630 nan 8.310 nan 0.000 0.514 72 E N 0.643 120.913 120.200 0.116 0.000 2.299 72 E HA 0.609 4.960 4.350 0.001 0.000 0.265 72 E C -1.317 175.319 176.600 0.060 0.000 0.911 72 E CA -0.815 55.629 56.400 0.073 0.000 0.789 72 E CB 2.134 31.869 29.700 0.058 0.000 1.246 72 E HN 0.024 nan 8.360 nan 0.000 0.427 73 V N 2.436 122.366 119.914 0.027 0.000 2.555 73 V HA 0.052 4.173 4.120 0.001 0.000 0.286 73 V C 0.558 176.641 176.094 -0.020 0.000 1.044 73 V CA 0.671 62.968 62.300 -0.005 0.000 1.026 73 V CB 0.876 32.696 31.823 -0.005 0.000 0.981 73 V HN 0.745 nan 8.190 nan 0.000 0.480 74 E N 2.729 122.896 120.200 -0.056 0.000 2.467 74 E HA 0.382 4.733 4.350 0.001 0.000 0.213 74 E C 1.014 177.577 176.600 -0.062 0.000 0.823 74 E CA 0.529 56.896 56.400 -0.054 0.000 1.233 74 E CB 1.214 30.874 29.700 -0.066 0.000 1.233 74 E HN 0.990 nan 8.360 nan 0.000 0.585 75 G N 1.809 110.560 108.800 -0.082 0.000 2.513 75 G HA2 -0.358 3.602 3.960 0.001 0.000 0.227 75 G HA3 -0.358 3.602 3.960 0.001 0.000 0.227 75 G C 0.515 175.363 174.900 -0.086 0.000 1.176 75 G CA 0.150 45.206 45.100 -0.073 0.000 0.967 75 G HN 0.167 nan 8.290 nan 0.000 0.587 76 R N -0.200 120.260 120.500 -0.067 0.000 2.133 76 R HA -0.159 4.182 4.340 0.001 0.000 0.245 76 R C 2.760 179.017 176.300 -0.072 0.000 1.137 76 R CA 2.869 58.929 56.100 -0.065 0.000 0.947 76 R CB -0.511 29.760 30.300 -0.049 0.000 0.865 76 R HN 0.647 nan 8.270 nan 0.000 0.437 77 I N 0.748 121.278 120.570 -0.067 0.000 2.252 77 I HA -0.236 3.935 4.170 0.001 0.000 0.245 77 I C 2.463 178.515 176.117 -0.109 0.000 1.102 77 I CA 1.566 62.830 61.300 -0.060 0.000 1.385 77 I CB -0.309 37.670 38.000 -0.035 0.000 1.064 77 I HN 0.332 nan 8.210 nan 0.000 0.414 78 Q N 0.129 119.813 119.800 -0.193 0.000 2.124 78 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 78 Q C 1.663 177.490 176.000 -0.287 0.000 0.977 78 Q CA 1.920 57.484 55.803 -0.400 0.000 0.850 78 Q CB -0.095 28.295 28.738 -0.581 0.000 0.901 78 Q HN 0.513 nan 8.270 nan 0.000 0.429 79 D N 0.583 120.882 120.400 -0.168 0.000 2.133 79 D HA -0.191 4.449 4.640 0.001 0.000 0.195 79 D C 1.847 178.130 176.300 -0.028 0.000 0.997 79 D CA 0.809 54.754 54.000 -0.092 0.000 0.840 79 D CB -0.236 40.512 40.800 -0.086 0.000 0.947 79 D HN 0.230 nan 8.370 nan 0.000 0.452 80 L N 1.219 122.421 121.223 -0.035 0.000 2.017 80 L HA -0.140 4.201 4.340 0.001 0.000 0.208 80 L C 2.039 178.955 176.870 0.076 0.000 1.073 80 L CA 1.742 56.597 54.840 0.026 0.000 0.745 80 L CB -0.600 41.461 42.059 0.002 0.000 0.894 80 L HN -0.039 nan 8.230 nan 0.000 0.432 81 E N -0.762 119.458 120.200 0.033 0.000 2.085 81 E HA -0.255 4.096 4.350 0.001 0.000 0.194 81 E C 2.163 178.841 176.600 0.130 0.000 0.994 81 E CA 1.497 57.955 56.400 0.096 0.000 0.801 81 E CB -0.077 29.712 29.700 0.147 0.000 0.743 81 E HN 0.451 nan 8.360 nan 0.000 0.453 82 K N -0.180 120.270 120.400 0.083 0.000 2.057 82 K HA -0.165 4.155 4.320 0.001 0.000 0.206 82 K C 2.070 178.751 176.600 0.134 0.000 1.050 82 K CA 1.162 57.522 56.287 0.121 0.000 0.935 82 K CB -0.212 32.330 32.500 0.071 0.000 0.715 82 K HN 0.172 nan 8.250 nan 0.000 0.439 83 Y N 1.175 121.481 120.300 0.010 0.000 2.242 83 Y HA -0.238 4.312 4.550 0.001 0.000 0.291 83 Y C 1.990 177.902 175.900 0.020 0.000 1.137 83 Y CA 0.945 59.051 58.100 0.009 0.000 1.181 83 Y CB 0.057 38.514 38.460 -0.005 0.000 0.989 83 Y HN -0.229 nan 8.280 nan 0.000 0.527 84 V N 0.217 120.205 119.914 0.123 0.000 2.295 84 V HA -0.275 3.845 4.120 0.001 0.000 0.246 84 V C 2.227 178.322 176.094 0.000 0.000 1.049 84 V CA 2.272 64.601 62.300 0.048 0.000 1.024 84 V CB -0.587 31.286 31.823 0.084 0.000 0.648 84 V HN 0.340 nan 8.190 nan 0.000 0.447 85 E N 0.354 120.576 120.200 0.036 0.000 2.107 85 E HA -0.217 4.133 4.350 0.001 0.000 0.191 85 E C 1.795 178.399 176.600 0.007 0.000 0.982 85 E CA 1.526 57.949 56.400 0.037 0.000 0.809 85 E CB -0.347 29.392 29.700 0.066 0.000 0.756 85 E HN 0.646 nan 8.360 nan 0.000 0.459 86 D N -1.278 119.106 120.400 -0.027 0.000 2.117 86 D HA -0.120 4.521 4.640 0.001 0.000 0.197 86 D C 1.648 177.872 176.300 -0.127 0.000 0.987 86 D CA 1.854 55.817 54.000 -0.061 0.000 0.829 86 D CB -0.189 40.573 40.800 -0.062 0.000 0.961 86 D HN 0.172 nan 8.370 nan 0.000 0.460 87 T N -0.052 114.353 114.554 -0.248 0.000 2.684 87 T HA -0.196 4.155 4.350 0.001 0.000 0.267 87 T C 1.795 176.427 174.700 -0.113 0.000 1.036 87 T CA 1.521 63.467 62.100 -0.257 0.000 1.148 87 T CB -0.294 68.355 68.868 -0.366 0.000 0.863 87 T HN 0.206 nan 8.240 nan 0.000 0.436 88 K N 0.781 121.156 120.400 -0.042 0.000 2.009 88 K HA -0.093 4.228 4.320 0.001 0.000 0.210 88 K C 2.268 178.952 176.600 0.141 0.000 1.049 88 K CA 1.515 57.838 56.287 0.060 0.000 0.929 88 K CB -0.410 32.160 32.500 0.118 0.000 0.714 88 K HN 0.286 nan 8.250 nan 0.000 0.440 89 I N 1.628 122.266 120.570 0.114 0.000 2.208 89 I HA -0.313 3.858 4.170 0.001 0.000 0.245 89 I C 1.951 178.136 176.117 0.114 0.000 1.097 89 I CA 1.453 62.834 61.300 0.135 0.000 1.363 89 I CB -0.341 37.704 38.000 0.075 0.000 1.051 89 I HN 0.271 nan 8.210 nan 0.000 0.413 90 D N 0.619 121.042 120.400 0.040 0.000 2.117 90 D HA -0.122 4.519 4.640 0.001 0.000 0.197 90 D C 2.354 178.676 176.300 0.037 0.000 0.987 90 D CA 1.207 55.223 54.000 0.027 0.000 0.829 90 D CB -0.206 40.579 40.800 -0.026 0.000 0.961 90 D HN 0.287 nan 8.370 nan 0.000 0.460 91 L N -0.856 120.349 121.223 -0.030 0.000 2.017 91 L HA -0.142 4.198 4.340 0.001 0.000 0.208 91 L C 2.446 179.253 176.870 -0.105 0.000 1.073 91 L CA 1.081 55.851 54.840 -0.116 0.000 0.745 91 L CB -0.390 41.518 42.059 -0.252 0.000 0.894 91 L HN 0.144 nan 8.230 nan 0.000 0.432 92 W N -0.151 121.173 121.300 0.039 0.000 2.338 92 W HA -0.208 4.452 4.660 0.001 0.000 0.304 92 W C 2.879 179.421 176.519 0.039 0.000 1.212 92 W CA 1.278 58.643 57.345 0.034 0.000 1.264 92 W CB -0.405 29.060 29.460 0.008 0.000 1.142 92 W HN 0.020 nan 8.180 nan 0.000 0.512 93 S N -0.713 115.137 115.700 0.249 0.000 2.370 93 S HA -0.303 4.167 4.470 0.001 0.000 0.226 93 S C 1.433 176.107 174.600 0.124 0.000 1.033 93 S CA 1.605 59.899 58.200 0.157 0.000 1.011 93 S CB -0.971 62.298 63.200 0.115 0.000 0.852 93 S HN 0.411 nan 8.310 nan 0.000 0.457 94 Y N 3.212 123.522 120.300 0.017 0.000 2.145 94 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 94 Y C 2.090 177.987 175.900 -0.005 0.000 1.145 94 Y CA 1.628 59.722 58.100 -0.011 0.000 1.148 94 Y CB -0.503 37.928 38.460 -0.048 0.000 0.981 94 Y HN 0.160 nan 8.280 nan 0.000 0.507 95 N N 0.650 119.383 118.700 0.054 0.000 2.036 95 N HA -0.238 4.502 4.740 0.001 0.000 0.195 95 N C 2.006 177.508 175.510 -0.012 0.000 1.037 95 N CA 1.779 54.828 53.050 -0.000 0.000 0.855 95 N CB -0.941 37.574 38.487 0.046 0.000 1.033 95 N HN 0.550 nan 8.380 nan 0.000 0.423 96 A N 0.693 123.555 122.820 0.069 0.000 1.933 96 A HA -0.158 4.163 4.320 0.001 0.000 0.218 96 A C 2.240 179.802 177.584 -0.037 0.000 1.175 96 A CA 1.747 53.811 52.037 0.046 0.000 0.628 96 A CB -0.517 18.530 19.000 0.078 0.000 0.814 96 A HN 0.313 nan 8.150 nan 0.000 0.444 97 E N -0.381 119.762 120.200 -0.095 0.000 2.047 97 E HA -0.142 4.208 4.350 0.001 0.000 0.191 97 E C 1.807 178.301 176.600 -0.177 0.000 0.987 97 E CA 1.241 57.566 56.400 -0.125 0.000 0.799 97 E CB -0.343 29.274 29.700 -0.139 0.000 0.752 97 E HN 0.418 nan 8.360 nan 0.000 0.449 98 L N 0.025 121.062 121.223 -0.310 0.000 2.056 98 L HA -0.032 4.309 4.340 0.001 0.000 0.207 98 L C 2.154 178.942 176.870 -0.137 0.000 1.078 98 L CA 1.431 56.101 54.840 -0.284 0.000 0.749 98 L CB -0.789 41.000 42.059 -0.450 0.000 0.901 98 L HN 0.340 nan 8.230 nan 0.000 0.433 99 L N -0.432 120.732 121.223 -0.099 0.000 1.970 99 L HA -0.155 4.185 4.340 0.001 0.000 0.212 99 L C 2.648 179.504 176.870 -0.022 0.000 1.071 99 L CA 2.421 57.238 54.840 -0.037 0.000 0.751 99 L CB -1.049 41.010 42.059 -0.000 0.000 0.889 99 L HN 0.331 nan 8.230 nan 0.000 0.432 100 V N -1.894 118.007 119.914 -0.023 0.000 2.490 100 V HA -0.145 3.975 4.120 0.001 0.000 0.250 100 V C 2.464 178.552 176.094 -0.011 0.000 1.061 100 V CA 1.570 63.865 62.300 -0.009 0.000 1.064 100 V CB -1.750 30.068 31.823 -0.008 0.000 0.670 100 V HN 0.493 nan 8.190 nan 0.000 0.461 101 A N 0.950 123.752 122.820 -0.031 0.000 1.877 101 A HA -0.037 4.284 4.320 0.001 0.000 0.216 101 A C 2.241 179.823 177.584 -0.003 0.000 1.186 101 A CA 2.201 54.224 52.037 -0.024 0.000 0.620 101 A CB -0.701 18.271 19.000 -0.047 0.000 0.822 101 A HN 0.599 nan 8.150 nan 0.000 0.443 102 L N -0.661 120.557 121.223 -0.008 0.000 1.994 102 L HA -0.182 4.159 4.340 0.001 0.000 0.208 102 L C 2.731 179.632 176.870 0.052 0.000 1.071 102 L CA 1.413 56.261 54.840 0.013 0.000 0.745 102 L CB -0.719 41.334 42.059 -0.011 0.000 0.892 102 L HN 0.367 nan 8.230 nan 0.000 0.431 103 E N 0.392 120.618 120.200 0.043 0.000 2.049 103 E HA -0.217 4.134 4.350 0.001 0.000 0.198 103 E C 1.981 178.648 176.600 0.111 0.000 1.007 103 E CA 1.372 57.822 56.400 0.084 0.000 0.809 103 E CB -0.434 29.298 29.700 0.054 0.000 0.749 103 E HN 0.495 nan 8.360 nan 0.000 0.450 104 N N 0.839 119.576 118.700 0.062 0.000 2.142 104 N HA -0.158 4.583 4.740 0.001 0.000 0.186 104 N C 1.879 177.417 175.510 0.047 0.000 1.023 104 N CA 0.988 54.065 53.050 0.044 0.000 0.852 104 N CB -0.439 38.058 38.487 0.017 0.000 0.998 104 N HN 0.134 nan 8.380 nan 0.000 0.424 105 Q N 0.340 120.173 119.800 0.055 0.000 2.135 105 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 105 Q C 2.003 178.056 176.000 0.087 0.000 0.981 105 Q CA 1.526 57.363 55.803 0.056 0.000 0.856 105 Q CB -0.377 28.394 28.738 0.055 0.000 0.902 105 Q HN 0.569 nan 8.270 nan 0.000 0.425 106 H N -1.440 117.648 119.070 0.029 0.000 2.372 106 H HA -0.022 4.534 4.556 0.001 0.000 0.301 106 H C 1.409 176.770 175.328 0.055 0.000 1.065 106 H CA 1.667 57.742 56.048 0.045 0.000 1.364 106 H CB 0.273 30.058 29.762 0.039 0.000 1.406 106 H HN 0.312 nan 8.280 nan 0.000 0.521 107 T N 1.561 116.114 114.554 -0.001 0.000 2.720 107 T HA -0.120 4.231 4.350 0.001 0.000 0.268 107 T C 2.267 176.941 174.700 -0.044 0.000 1.037 107 T CA 1.546 63.629 62.100 -0.029 0.000 1.144 107 T CB -0.202 68.692 68.868 0.043 0.000 0.864 107 T HN 0.290 nan 8.240 nan 0.000 0.444 108 I N 1.113 121.669 120.570 -0.024 0.000 2.252 108 I HA -0.158 4.013 4.170 0.001 0.000 0.245 108 I C 2.278 178.390 176.117 -0.008 0.000 1.102 108 I CA 1.121 62.409 61.300 -0.020 0.000 1.385 108 I CB -0.348 37.643 38.000 -0.015 0.000 1.064 108 I HN 0.133 nan 8.210 nan 0.000 0.414 109 D N 0.969 121.364 120.400 -0.009 0.000 2.117 109 D HA -0.144 4.496 4.640 0.001 0.000 0.197 109 D C 2.156 178.464 176.300 0.013 0.000 0.987 109 D CA 1.377 55.411 54.000 0.057 0.000 0.829 109 D CB -0.286 40.573 40.800 0.098 0.000 0.961 109 D HN 0.351 nan 8.370 nan 0.000 0.460 110 L N -0.031 121.104 121.223 -0.147 0.000 2.109 110 L HA -0.007 4.334 4.340 0.001 0.000 0.207 110 L C 2.247 179.076 176.870 -0.068 0.000 1.086 110 L CA 1.920 56.666 54.840 -0.156 0.000 0.760 110 L CB -1.827 40.085 42.059 -0.245 0.000 0.910 110 L HN -0.056 nan 8.230 nan 0.000 0.437 111 T N -3.387 111.175 114.554 0.013 0.000 2.821 111 T HA -0.199 4.152 4.350 0.001 0.000 0.267 111 T C 1.713 176.462 174.700 0.081 0.000 1.046 111 T CA 1.252 63.434 62.100 0.136 0.000 1.139 111 T CB -0.771 68.177 68.868 0.135 0.000 0.871 111 T HN 0.441 nan 8.240 nan 0.000 0.454 112 D N 1.240 121.648 120.400 0.014 0.000 2.117 112 D HA -0.098 4.542 4.640 0.001 0.000 0.197 112 D C 2.394 178.615 176.300 -0.132 0.000 0.987 112 D CA 1.409 55.407 54.000 -0.005 0.000 0.829 112 D CB -0.638 40.209 40.800 0.079 0.000 0.961 112 D HN 0.412 nan 8.370 nan 0.000 0.460 113 S N -0.543 114.975 115.700 -0.304 0.000 2.359 113 S HA -0.166 4.304 4.470 0.001 0.000 0.224 113 S C 1.776 176.074 174.600 -0.504 0.000 1.035 113 S CA 1.217 58.925 58.200 -0.821 0.000 1.018 113 S CB -0.265 62.428 63.200 -0.845 0.000 0.876 113 S HN 0.215 nan 8.310 nan 0.000 0.448 114 E N 0.687 120.685 120.200 -0.338 0.000 2.072 114 E HA -0.134 4.217 4.350 0.001 0.000 0.191 114 E C 1.976 178.222 176.600 -0.590 0.000 0.985 114 E CA 1.126 57.287 56.400 -0.398 0.000 0.801 114 E CB -0.542 28.964 29.700 -0.322 0.000 0.750 114 E HN 0.595 nan 8.360 nan 0.000 0.452 115 M N 1.588 120.861 119.600 -0.545 0.000 2.080 115 M HA -0.206 4.274 4.480 0.001 0.000 0.260 115 M C 1.747 177.935 176.300 -0.186 0.000 1.068 115 M CA 1.839 56.894 55.300 -0.409 0.000 1.109 115 M CB -0.404 32.125 32.600 -0.118 0.000 1.342 115 M HN -0.010 nan 8.290 nan 0.000 0.405 116 N N -0.447 118.168 118.700 -0.141 0.000 2.188 116 N HA -0.139 4.601 4.740 0.001 0.000 0.184 116 N C 1.563 177.094 175.510 0.035 0.000 1.018 116 N CA 1.484 54.549 53.050 0.025 0.000 0.858 116 N CB -0.041 38.457 38.487 0.018 0.000 0.989 116 N HN 0.385 nan 8.380 nan 0.000 0.426 117 K N -0.313 120.015 120.400 -0.119 0.000 2.063 117 K HA -0.140 4.181 4.320 0.001 0.000 0.208 117 K C 1.780 178.364 176.600 -0.027 0.000 1.048 117 K CA 1.169 57.404 56.287 -0.086 0.000 0.928 117 K CB -0.282 32.121 32.500 -0.160 0.000 0.713 117 K HN 0.180 nan 8.250 nan 0.000 0.442 118 L N 0.075 121.252 121.223 -0.077 0.000 2.027 118 L HA -0.073 4.268 4.340 0.001 0.000 0.206 118 L C 1.913 178.837 176.870 0.091 0.000 1.074 118 L CA 1.464 56.278 54.840 -0.043 0.000 0.745 118 L CB -0.552 41.406 42.059 -0.168 0.000 0.898 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 F N 0.505 120.479 119.950 0.041 0.000 2.091 119 F HA -0.248 4.279 4.527 0.001 0.000 0.299 119 F C 2.409 178.341 175.800 0.221 0.000 1.103 119 F CA 2.010 60.123 58.000 0.188 0.000 1.228 119 F CB -0.100 39.031 39.000 0.218 0.000 0.984 119 F HN 0.168 nan 8.300 nan 0.000 0.477 120 E N 0.410 120.830 120.200 0.367 0.000 2.110 120 E HA -0.255 4.096 4.350 0.001 0.000 0.193 120 E C 2.140 178.787 176.600 0.078 0.000 0.988 120 E CA 1.205 57.745 56.400 0.234 0.000 0.804 120 E CB -0.427 29.384 29.700 0.185 0.000 0.745 120 E HN 0.493 nan 8.360 nan 0.000 0.458 121 K N 0.530 120.959 120.400 0.048 0.000 2.057 121 K HA -0.094 4.227 4.320 0.001 0.000 0.206 121 K C 2.090 178.655 176.600 -0.057 0.000 1.050 121 K CA 1.584 57.873 56.287 0.003 0.000 0.935 121 K CB 0.031 32.541 32.500 0.015 0.000 0.715 121 K HN -0.031 nan 8.250 nan 0.000 0.439 122 T N 0.858 115.363 114.554 -0.081 0.000 2.674 122 T HA -0.150 4.200 4.350 0.001 0.000 0.265 122 T C 1.800 176.190 174.700 -0.518 0.000 1.039 122 T CA 1.291 63.239 62.100 -0.254 0.000 1.150 122 T CB -0.268 68.488 68.868 -0.186 0.000 0.864 122 T HN 0.314 nan 8.240 nan 0.000 0.427 123 R N 0.893 121.135 120.500 -0.430 0.000 2.113 123 R HA -0.172 4.168 4.340 0.001 0.000 0.244 123 R C 2.552 178.727 176.300 -0.209 0.000 1.142 123 R CA 1.726 57.652 56.100 -0.291 0.000 0.953 123 R CB -0.122 30.238 30.300 0.100 0.000 0.860 123 R HN 0.330 nan 8.270 nan 0.000 0.438 124 R N -0.307 120.114 120.500 -0.132 0.000 2.090 124 R HA -0.069 4.272 4.340 0.001 0.000 0.228 124 R C 2.527 178.751 176.300 -0.126 0.000 1.110 124 R CA 1.411 57.456 56.100 -0.091 0.000 0.973 124 R CB -0.137 30.137 30.300 -0.043 0.000 0.869 124 R HN 0.386 nan 8.270 nan 0.000 0.440 125 Q N 0.460 120.164 119.800 -0.160 0.000 2.061 125 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 125 Q C 2.028 177.925 176.000 -0.172 0.000 0.984 125 Q CA 1.327 57.050 55.803 -0.134 0.000 0.846 125 Q CB -0.048 28.572 28.738 -0.196 0.000 0.902 125 Q HN 0.350 nan 8.270 nan 0.000 0.421 126 L N -0.027 120.973 121.223 -0.371 0.000 2.362 126 L HA -0.143 4.197 4.340 0.001 0.000 0.219 126 L C 1.336 178.158 176.870 -0.080 0.000 1.134 126 L CA 0.252 54.865 54.840 -0.378 0.000 0.807 126 L CB -0.311 41.409 42.059 -0.566 0.000 0.927 126 L HN 0.262 nan 8.230 nan 0.000 0.447 127 R N 0.162 120.600 120.500 -0.103 0.000 3.731 127 R HA -0.341 3.999 4.340 0.001 0.000 0.488 127 R C 1.274 177.576 176.300 0.004 0.000 0.241 127 R CA 2.300 58.350 56.100 -0.083 0.000 1.531 127 R CB -1.019 29.136 30.300 -0.243 0.000 0.923 127 R HN 0.141 nan 8.270 nan 0.000 0.596 128 E N 1.136 121.376 120.200 0.065 0.000 2.444 128 E HA 0.109 4.460 4.350 0.001 0.000 0.191 128 E C 0.328 176.967 176.600 0.065 0.000 1.041 128 E CA 0.180 56.623 56.400 0.072 0.000 0.883 128 E CB -0.003 29.753 29.700 0.093 0.000 1.024 128 E HN 0.279 nan 8.360 nan 0.000 0.470 129 N N -0.207 118.567 118.700 0.123 0.000 2.236 129 N HA 0.229 4.969 4.740 0.001 0.000 0.196 129 N C -0.527 175.067 175.510 0.140 0.000 1.114 129 N CA 0.324 53.479 53.050 0.175 0.000 0.859 129 N CB 1.205 39.910 38.487 0.363 0.000 0.982 129 N HN 0.086 nan 8.380 nan 0.000 0.493 130 A N -0.092 122.795 122.820 0.111 0.000 2.587 130 A HA 0.695 5.016 4.320 0.001 0.000 0.293 130 A C -1.130 176.598 177.584 0.240 0.000 1.087 130 A CA -0.619 51.529 52.037 0.184 0.000 0.692 130 A CB 1.916 20.927 19.000 0.019 0.000 1.291 130 A HN 0.028 nan 8.150 nan 0.000 0.407 131 E N 0.224 120.633 120.200 0.348 0.000 2.312 131 E HA 0.388 4.738 4.350 0.001 0.000 0.267 131 E C -1.082 175.685 176.600 0.278 0.000 0.894 131 E CA -0.688 55.888 56.400 0.293 0.000 0.773 131 E CB 2.451 32.336 29.700 0.308 0.000 1.241 131 E HN 0.692 nan 8.360 nan 0.000 0.432 132 E N 2.567 122.882 120.200 0.192 0.000 2.259 132 E HA 0.079 4.430 4.350 0.001 0.000 0.281 132 E C 0.277 176.896 176.600 0.032 0.000 1.037 132 E CA -0.041 56.389 56.400 0.049 0.000 0.854 132 E CB 0.715 30.438 29.700 0.038 0.000 1.051 132 E HN 0.525 nan 8.360 nan 0.000 0.409 133 M N 3.154 122.755 119.600 0.001 0.000 2.618 133 M HA 0.099 4.580 4.480 0.001 0.000 0.240 133 M C 1.218 177.516 176.300 -0.004 0.000 1.123 133 M CA 0.959 56.271 55.300 0.019 0.000 1.060 133 M CB 0.225 32.842 32.600 0.028 0.000 1.535 133 M HN 0.948 nan 8.290 nan 0.000 0.507 134 G N 1.883 110.654 108.800 -0.048 0.000 2.143 134 G HA2 -0.264 3.697 3.960 0.001 0.000 0.249 134 G HA3 -0.264 3.697 3.960 0.001 0.000 0.249 134 G C 0.091 174.973 174.900 -0.030 0.000 0.981 134 G CA 0.588 45.632 45.100 -0.093 0.000 0.665 134 G HN 0.641 nan 8.290 nan 0.000 0.528 135 N N -0.686 118.035 118.700 0.036 0.000 2.241 135 N HA 0.449 5.190 4.740 0.001 0.000 0.238 135 N C 1.381 176.988 175.510 0.162 0.000 1.244 135 N CA 0.627 53.740 53.050 0.105 0.000 0.880 135 N CB 0.258 38.791 38.487 0.076 0.000 1.179 135 N HN 1.508 nan 8.380 nan 0.000 0.513 136 G N -0.478 108.450 108.800 0.214 0.000 2.259 136 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 136 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 136 G C -0.185 174.874 174.900 0.265 0.000 1.001 136 G CA 0.040 45.327 45.100 0.312 0.000 0.627 136 G HN 0.448 nan 8.290 nan 0.000 0.501 137 C N 1.581 120.952 119.300 0.118 0.000 2.350 137 C HA 0.767 5.228 4.460 0.001 0.000 0.348 137 C C 0.282 175.210 174.990 -0.104 0.000 1.260 137 C CA -0.905 58.157 59.018 0.072 0.000 1.966 137 C CB -0.255 27.554 27.740 0.116 0.000 2.380 137 C HN 0.280 nan 8.230 nan 0.000 0.535 138 F N 1.772 121.776 119.950 0.090 0.000 2.385 138 F HA 0.410 4.938 4.527 0.001 0.000 0.336 138 F C 0.578 176.367 175.800 -0.019 0.000 1.100 138 F CA -0.430 57.580 58.000 0.017 0.000 1.116 138 F CB 0.900 39.860 39.000 -0.067 0.000 1.166 138 F HN 0.469 nan 8.300 nan 0.000 0.511 139 K N 4.338 124.818 120.400 0.134 0.000 2.253 139 K HA 0.507 4.827 4.320 0.001 0.000 0.277 139 K C -1.025 175.503 176.600 -0.120 0.000 1.053 139 K CA -0.289 55.959 56.287 -0.065 0.000 0.892 139 K CB 0.436 32.822 32.500 -0.190 0.000 1.102 139 K HN 0.636 nan 8.250 nan 0.000 0.469 140 I N 5.251 125.701 120.570 -0.200 0.000 2.352 140 I HA 0.076 4.247 4.170 0.001 0.000 0.290 140 I C -0.231 175.670 176.117 -0.361 0.000 1.036 140 I CA -0.584 60.549 61.300 -0.278 0.000 1.336 140 I CB 0.653 38.414 38.000 -0.397 0.000 1.407 140 I HN 0.709 nan 8.210 nan 0.000 0.497 141 Y N 5.384 125.560 120.300 -0.207 0.000 2.676 141 Y HA 0.098 4.649 4.550 0.001 0.000 0.331 141 Y C 0.268 176.158 175.900 -0.017 0.000 1.128 141 Y CA -0.384 57.659 58.100 -0.095 0.000 1.360 141 Y CB -0.748 37.672 38.460 -0.066 0.000 1.176 141 Y HN 0.631 nan 8.280 nan 0.000 0.518 142 H N -2.995 116.117 119.070 0.071 0.000 3.008 142 H HA 0.385 4.942 4.556 0.001 0.000 0.354 142 H C -1.036 174.304 175.328 0.020 0.000 1.252 142 H CA -1.919 54.170 56.048 0.069 0.000 1.117 142 H CB 0.756 30.589 29.762 0.119 0.000 1.857 142 H HN -0.162 nan 8.280 nan 0.000 0.547 143 K N 0.912 121.488 120.400 0.293 0.000 2.412 143 K HA 0.332 4.653 4.320 0.001 0.000 0.281 143 K C -1.171 175.598 176.600 0.281 0.000 1.027 143 K CA -0.085 56.322 56.287 0.200 0.000 0.989 143 K CB 0.141 32.730 32.500 0.149 0.000 0.935 143 K HN 0.672 nan 8.250 nan 0.000 0.475 144 c N 6.635 125.323 118.600 0.147 0.000 2.919 144 c HA 0.213 4.783 4.570 0.001 0.000 0.337 144 c C -0.626 173.508 174.090 0.074 0.000 1.039 144 c CA -0.934 55.461 56.329 0.110 0.000 1.373 144 c CB -0.625 41.904 42.510 0.031 0.000 1.843 144 c HN 1.010 nan 8.230 nan 0.000 0.493 145 D N 3.540 123.990 120.400 0.083 0.000 2.380 145 D HA 0.122 4.763 4.640 0.001 0.000 0.254 145 D C 0.976 177.307 176.300 0.051 0.000 1.288 145 D CA -0.230 53.812 54.000 0.069 0.000 1.008 145 D CB 0.609 41.447 40.800 0.063 0.000 1.099 145 D HN 0.381 nan 8.370 nan 0.000 0.537 146 N N -0.578 118.153 118.700 0.052 0.000 2.223 146 N HA -0.106 4.635 4.740 0.001 0.000 0.185 146 N C 1.641 177.140 175.510 -0.019 0.000 1.016 146 N CA 1.612 54.675 53.050 0.022 0.000 0.863 146 N CB -0.724 37.794 38.487 0.051 0.000 0.983 146 N HN 0.600 nan 8.380 nan 0.000 0.429 147 A N 0.299 123.124 122.820 0.009 0.000 1.902 147 A HA -0.157 4.163 4.320 0.001 0.000 0.217 147 A C 2.671 180.264 177.584 0.013 0.000 1.181 147 A CA 1.472 53.513 52.037 0.008 0.000 0.623 147 A CB -1.178 17.836 19.000 0.023 0.000 0.818 147 A HN 0.498 nan 8.150 nan 0.000 0.443 148 c N -0.345 118.278 118.600 0.038 0.000 2.462 148 c HA -0.060 4.510 4.570 0.001 0.000 0.278 148 c C 2.462 176.554 174.090 0.004 0.000 1.253 148 c CA 1.033 57.401 56.329 0.065 0.000 1.713 148 c CB -1.232 41.321 42.510 0.073 0.000 2.049 148 c HN 0.546 nan 8.230 nan 0.000 0.477 149 I N 1.398 121.918 120.570 -0.083 0.000 2.113 149 I HA -0.188 3.983 4.170 0.001 0.000 0.242 149 I C 2.657 178.620 176.117 -0.256 0.000 1.064 149 I CA 1.772 62.935 61.300 -0.227 0.000 1.320 149 I CB -1.760 35.990 38.000 -0.417 0.000 1.028 149 I HN 0.471 nan 8.210 nan 0.000 0.406 150 E N 0.733 120.818 120.200 -0.192 0.000 2.160 150 E HA -0.189 4.161 4.350 0.001 0.000 0.195 150 E C 2.321 178.856 176.600 -0.108 0.000 0.991 150 E CA 1.683 57.988 56.400 -0.158 0.000 0.810 150 E CB -0.080 29.564 29.700 -0.094 0.000 0.742 150 E HN 0.646 nan 8.360 nan 0.000 0.466 151 S N -0.117 115.560 115.700 -0.037 0.000 2.423 151 S HA -0.077 4.394 4.470 0.001 0.000 0.231 151 S C 2.110 176.732 174.600 0.035 0.000 1.014 151 S CA 0.614 58.833 58.200 0.032 0.000 0.965 151 S CB -0.357 62.902 63.200 0.100 0.000 0.785 151 S HN 0.178 nan 8.310 nan 0.000 0.495 152 I N 1.569 122.100 120.570 -0.064 0.000 2.235 152 I HA -0.051 4.120 4.170 0.001 0.000 0.241 152 I C 2.973 178.895 176.117 -0.323 0.000 1.085 152 I CA 0.853 62.018 61.300 -0.225 0.000 1.378 152 I CB -0.302 37.454 38.000 -0.408 0.000 1.076 152 I HN 0.176 nan 8.210 nan 0.000 0.415 153 R N 1.498 121.706 120.500 -0.488 0.000 2.139 153 R HA -0.185 4.156 4.340 0.001 0.000 0.243 153 R C 1.049 177.237 176.300 -0.186 0.000 1.145 153 R CA 1.724 57.469 56.100 -0.591 0.000 0.976 153 R CB -0.697 29.273 30.300 -0.550 0.000 0.866 153 R HN 0.547 nan 8.270 nan 0.000 0.449 154 N N -1.223 117.411 118.700 -0.110 0.000 2.275 154 N HA 0.080 4.820 4.740 0.001 0.000 0.236 154 N C 0.547 176.054 175.510 -0.005 0.000 1.154 154 N CA 0.419 53.452 53.050 -0.028 0.000 0.866 154 N CB 0.897 39.373 38.487 -0.018 0.000 1.093 154 N HN 0.171 nan 8.380 nan 0.000 0.515 155 G N -0.004 108.790 108.800 -0.010 0.000 2.198 155 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 155 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 155 G C 0.719 175.647 174.900 0.046 0.000 1.025 155 G CA 0.993 46.104 45.100 0.019 0.000 0.769 155 G HN 0.719 nan 8.290 nan 0.000 0.507 156 T N -3.514 111.074 114.554 0.058 0.000 3.054 156 T HA 0.320 4.670 4.350 0.001 0.000 0.255 156 T C 0.978 175.742 174.700 0.106 0.000 1.035 156 T CA 0.317 62.455 62.100 0.063 0.000 0.941 156 T CB 0.264 69.151 68.868 0.032 0.000 1.026 156 T HN 0.879 nan 8.240 nan 0.000 0.533 157 Y N 3.420 123.724 120.300 0.005 0.000 2.881 157 Y HA 0.213 4.764 4.550 0.001 0.000 0.335 157 Y C -0.091 175.864 175.900 0.092 0.000 1.263 157 Y CA -0.510 57.617 58.100 0.044 0.000 1.572 157 Y CB 0.153 38.613 38.460 -0.000 0.000 1.237 157 Y HN 0.091 nan 8.280 nan 0.000 0.568 158 D N 5.147 125.361 120.400 -0.310 0.000 2.467 158 D HA 0.071 4.712 4.640 0.001 0.000 0.220 158 D C 0.840 176.945 176.300 -0.326 0.000 1.103 158 D CA -0.331 53.545 54.000 -0.207 0.000 0.886 158 D CB -0.015 40.668 40.800 -0.195 0.000 1.025 158 D HN 0.834 nan 8.370 nan 0.000 0.514 159 H N 1.674 120.684 119.070 -0.100 0.000 2.422 159 H HA -0.093 4.463 4.556 0.001 0.000 0.298 159 H C 0.885 176.225 175.328 0.020 0.000 1.098 159 H CA 1.327 57.430 56.048 0.092 0.000 1.315 159 H CB 0.262 30.181 29.762 0.262 0.000 1.382 159 H HN 0.258 nan 8.280 nan 0.000 0.523 160 D N 0.923 120.881 120.400 -0.737 0.000 2.104 160 D HA -0.143 4.498 4.640 0.001 0.000 0.194 160 D C 2.411 178.507 176.300 -0.339 0.000 0.994 160 D CA 1.535 55.204 54.000 -0.551 0.000 0.830 160 D CB -0.152 40.366 40.800 -0.470 0.000 0.959 160 D HN 0.343 nan 8.370 nan 0.000 0.452 161 V N 0.402 120.075 119.914 -0.401 0.000 2.317 161 V HA -0.277 3.843 4.120 0.001 0.000 0.251 161 V C 1.716 177.458 176.094 -0.586 0.000 1.065 161 V CA 1.742 63.706 62.300 -0.559 0.000 1.049 161 V CB -0.565 30.755 31.823 -0.838 0.000 0.651 161 V HN 0.294 nan 8.190 nan 0.000 0.450 162 Y N -1.571 118.548 120.300 -0.303 0.000 2.467 162 Y HA 0.258 4.809 4.550 0.001 0.000 0.250 162 Y C 2.199 178.043 175.900 -0.093 0.000 1.155 162 Y CA -0.095 57.822 58.100 -0.306 0.000 1.249 162 Y CB -0.218 37.804 38.460 -0.731 0.000 1.146 162 Y HN 0.024 nan 8.280 nan 0.000 0.524 163 R N 1.067 121.600 120.500 0.055 0.000 2.094 163 R HA -0.202 4.139 4.340 0.001 0.000 0.239 163 R C 1.279 177.613 176.300 0.057 0.000 1.137 163 R CA 2.435 58.586 56.100 0.086 0.000 0.943 163 R CB -0.159 30.167 30.300 0.044 0.000 0.850 163 R HN 0.247 nan 8.270 nan 0.000 0.433 164 D N -0.023 120.386 120.400 0.015 0.000 2.092 164 D HA -0.208 4.432 4.640 0.001 0.000 0.193 164 D C 1.722 178.042 176.300 0.032 0.000 0.994 164 D CA 1.337 55.345 54.000 0.014 0.000 0.828 164 D CB -0.355 40.440 40.800 -0.008 0.000 0.963 164 D HN 0.426 nan 8.370 nan 0.000 0.450 165 E N 0.429 120.658 120.200 0.048 0.000 2.097 165 E HA -0.220 4.131 4.350 0.001 0.000 0.196 165 E C 1.913 178.583 176.600 0.117 0.000 1.000 165 E CA 1.325 57.777 56.400 0.087 0.000 0.804 165 E CB 0.019 29.790 29.700 0.118 0.000 0.740 165 E HN 0.195 nan 8.360 nan 0.000 0.454 166 A N 0.898 123.808 122.820 0.151 0.000 1.872 166 A HA -0.081 4.240 4.320 0.001 0.000 0.214 166 A C 2.234 179.787 177.584 -0.051 0.000 1.187 166 A CA 0.898 53.027 52.037 0.153 0.000 0.614 166 A CB -0.662 18.490 19.000 0.253 0.000 0.826 166 A HN 0.286 nan 8.150 nan 0.000 0.442 167 L N 0.155 121.319 121.223 -0.100 0.000 2.013 167 L HA -0.286 4.055 4.340 0.001 0.000 0.212 167 L C 2.658 179.410 176.870 -0.197 0.000 1.073 167 L CA 1.832 56.519 54.840 -0.256 0.000 0.753 167 L CB -0.795 41.213 42.059 -0.085 0.000 0.890 167 L HN 0.609 nan 8.230 nan 0.000 0.432 168 N N 0.809 119.480 118.700 -0.048 0.000 2.018 168 N HA -0.237 4.504 4.740 0.001 0.000 0.196 168 N C 1.513 177.022 175.510 -0.001 0.000 1.043 168 N CA 2.260 55.312 53.050 0.004 0.000 0.856 168 N CB -0.157 38.350 38.487 0.034 0.000 1.042 168 N HN 0.402 nan 8.380 nan 0.000 0.423 169 N N 0.224 118.936 118.700 0.020 0.000 2.364 169 N HA -0.113 4.628 4.740 0.001 0.000 0.183 169 N C 1.846 177.356 175.510 -0.000 0.000 1.022 169 N CA 0.644 53.744 53.050 0.084 0.000 0.883 169 N CB -0.049 38.562 38.487 0.207 0.000 0.965 169 N HN 0.298 nan 8.380 nan 0.000 0.438 170 R N -0.474 119.849 120.500 -0.294 0.000 2.080 170 R HA 0.050 4.391 4.340 0.001 0.000 0.222 170 R C 0.616 176.728 176.300 -0.312 0.000 1.107 170 R CA 1.145 56.819 56.100 -0.710 0.000 0.980 170 R CB 0.082 29.680 30.300 -1.170 0.000 0.879 170 R HN 0.151 nan 8.270 nan 0.000 0.439 171 F N 0.472 120.369 119.950 -0.089 0.000 2.694 171 F HA 0.267 4.794 4.527 0.001 0.000 0.292 171 F C 0.989 176.781 175.800 -0.014 0.000 1.121 171 F CA -0.451 57.520 58.000 -0.048 0.000 1.352 171 F CB -0.516 38.461 39.000 -0.038 0.000 1.107 171 F HN -0.138 nan 8.300 nan 0.000 0.597 172 Q N 0.000 119.890 119.800 0.150 0.000 2.315 172 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 172 Q CA 0.000 55.865 55.803 0.103 0.000 1.022 172 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481