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 1nfs_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.564 176.600 -0.060 0.000 1.382 4 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 4 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 5 H N -0.622 118.430 119.070 -0.029 0.000 2.855 5 H HA 0.774 5.315 4.556 -0.024 0.000 0.363 5 H C -0.520 174.768 175.328 -0.066 0.000 1.185 5 H CA -0.794 55.221 56.048 -0.054 0.000 1.174 5 H CB 1.586 31.326 29.762 -0.038 0.000 1.857 5 H HN 0.289 nan 8.280 nan 0.000 0.565 6 V N -0.559 119.403 119.914 0.080 0.000 2.881 6 V HA 0.553 4.668 4.120 -0.008 0.000 0.316 6 V C -0.147 176.042 176.094 0.158 0.000 1.070 6 V CA -1.101 61.234 62.300 0.059 0.000 0.976 6 V CB 1.478 33.134 31.823 -0.278 0.000 1.038 6 V HN 0.664 nan 8.190 nan 0.000 0.446 7 I N 3.681 124.375 120.570 0.206 0.000 2.312 7 I HA 0.370 4.535 4.170 -0.008 0.000 0.290 7 I C -0.066 176.115 176.117 0.107 0.000 1.008 7 I CA -0.355 61.022 61.300 0.128 0.000 1.226 7 I CB 1.325 39.410 38.000 0.142 0.000 1.371 7 I HN 0.522 nan 8.210 nan 0.000 0.468 8 L N 7.207 128.454 121.223 0.041 0.000 2.426 8 L HA 0.313 4.648 4.340 -0.008 0.000 0.271 8 L C -0.273 176.615 176.870 0.030 0.000 1.169 8 L CA 0.068 54.929 54.840 0.035 0.000 0.836 8 L CB 0.371 42.425 42.059 -0.009 0.000 1.112 8 L HN 0.441 nan 8.230 nan 0.000 0.465 9 L N 2.976 124.215 121.223 0.027 0.000 2.341 9 L HA 0.490 4.825 4.340 -0.008 0.000 0.267 9 L C -0.080 176.789 176.870 -0.002 0.000 1.009 9 L CA -0.684 54.163 54.840 0.012 0.000 0.819 9 L CB 1.935 43.999 42.059 0.008 0.000 1.323 9 L HN 0.719 nan 8.230 nan 0.000 0.425 10 N N 0.483 119.181 118.700 -0.003 0.000 2.538 10 N HA 0.464 5.199 4.740 -0.008 0.000 0.292 10 N C 0.875 176.379 175.510 -0.009 0.000 1.262 10 N CA -0.252 52.794 53.050 -0.007 0.000 0.976 10 N CB 1.386 39.870 38.487 -0.005 0.000 1.161 10 N HN 0.607 nan 8.380 nan 0.000 0.598 11 A N 0.458 123.273 122.820 -0.009 0.000 1.869 11 A HA -0.306 4.008 4.320 -0.008 0.000 0.218 11 A C 2.079 179.660 177.584 -0.005 0.000 1.203 11 A CA 2.106 54.139 52.037 -0.008 0.000 0.638 11 A CB -1.277 17.720 19.000 -0.006 0.000 0.831 11 A HN 0.828 nan 8.150 nan 0.000 0.450 12 Q N -1.408 118.391 119.800 -0.001 0.000 2.436 12 Q HA 0.316 4.651 4.340 -0.008 0.000 0.209 12 Q C 1.242 177.244 176.000 0.004 0.000 0.965 12 Q CA 0.903 56.708 55.803 0.002 0.000 0.910 12 Q CB -0.288 28.453 28.738 0.004 0.000 0.980 12 Q HN 1.164 nan 8.270 nan 0.000 0.491 13 G N -0.510 108.290 108.800 0.001 0.000 2.141 13 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.242 13 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.242 13 G C -0.076 174.831 174.900 0.012 0.000 0.982 13 G CA -0.061 45.041 45.100 0.004 0.000 0.662 13 G HN 0.214 nan 8.290 nan 0.000 0.527 14 V N 1.610 121.530 119.914 0.010 0.000 2.508 14 V HA 0.343 4.458 4.120 -0.008 0.000 0.281 14 V C -1.303 174.797 176.094 0.011 0.000 1.041 14 V CA -1.257 61.049 62.300 0.011 0.000 1.016 14 V CB 1.030 32.858 31.823 0.007 0.000 0.984 14 V HN 0.136 nan 8.190 nan 0.000 0.478 15 P HA 0.070 nan 4.420 nan 0.000 0.264 15 P C 0.710 178.009 177.300 -0.001 0.000 1.183 15 P CA 0.372 63.480 63.100 0.012 0.000 0.763 15 P CB 0.431 32.140 31.700 0.016 0.000 0.807 16 T N -0.175 114.374 114.554 -0.008 0.000 3.043 16 T HA 0.539 4.884 4.350 -0.008 0.000 0.272 16 T C 0.581 175.264 174.700 -0.029 0.000 0.990 16 T CA 0.191 62.282 62.100 -0.016 0.000 0.897 16 T CB -0.043 68.817 68.868 -0.014 0.000 1.111 16 T HN 0.603 nan 8.240 nan 0.000 0.529 17 G N 0.895 109.672 108.800 -0.039 0.000 2.359 17 G HA2 0.423 4.378 3.960 -0.008 0.000 0.293 17 G HA3 0.423 4.378 3.960 -0.008 0.000 0.293 17 G C -1.025 173.824 174.900 -0.085 0.000 1.300 17 G CA -0.216 44.845 45.100 -0.065 0.000 0.888 17 G HN 0.832 nan 8.290 nan 0.000 0.541 18 T N -2.012 112.470 114.554 -0.120 0.000 2.916 18 T HA 0.842 5.187 4.350 -0.008 0.000 0.292 18 T C -0.682 173.961 174.700 -0.096 0.000 1.064 18 T CA -0.834 61.181 62.100 -0.143 0.000 1.011 18 T CB 2.100 70.764 68.868 -0.340 0.000 1.152 18 T HN 0.863 nan 8.240 nan 0.000 0.510 19 L N 0.801 121.979 121.223 -0.073 0.000 2.422 19 L HA 0.504 4.839 4.340 -0.008 0.000 0.264 19 L C -0.024 176.823 176.870 -0.038 0.000 0.984 19 L CA -1.132 53.662 54.840 -0.077 0.000 0.819 19 L CB 2.282 44.258 42.059 -0.139 0.000 1.330 19 L HN 0.781 nan 8.230 nan 0.000 0.410 20 E N 2.812 122.999 120.200 -0.021 0.000 2.465 20 E HA -0.094 4.251 4.350 -0.008 0.000 0.260 20 E C 0.544 177.126 176.600 -0.030 0.000 0.980 20 E CA 0.334 56.737 56.400 0.006 0.000 0.927 20 E CB 1.138 30.851 29.700 0.021 0.000 0.934 20 E HN 0.564 nan 8.360 nan 0.000 0.459 21 K N 4.356 124.741 120.400 -0.026 0.000 2.020 21 K HA -0.265 4.049 4.320 -0.008 0.000 0.212 21 K C 1.847 178.477 176.600 0.051 0.000 1.050 21 K CA 1.620 57.867 56.287 -0.067 0.000 0.929 21 K CB -0.328 32.132 32.500 -0.066 0.000 0.714 21 K HN 0.587 nan 8.250 nan 0.000 0.443 22 Y N 0.628 120.924 120.300 -0.007 0.000 2.145 22 Y HA -0.210 4.328 4.550 -0.020 0.000 0.286 22 Y C 2.108 178.016 175.900 0.014 0.000 1.145 22 Y CA 1.797 59.914 58.100 0.027 0.000 1.148 22 Y CB -0.502 37.962 38.460 0.007 0.000 0.981 22 Y HN 0.236 nan 8.280 nan 0.000 0.507 23 A N -0.119 122.765 122.820 0.108 0.000 2.024 23 A HA -0.162 4.153 4.320 -0.008 0.000 0.220 23 A C 2.291 179.811 177.584 -0.107 0.000 1.164 23 A CA 1.785 53.829 52.037 0.011 0.000 0.643 23 A CB -1.265 17.745 19.000 0.016 0.000 0.806 23 A HN 0.555 nan 8.150 nan 0.000 0.451 24 A N -1.232 121.471 122.820 -0.196 0.000 2.021 24 A HA 0.107 4.422 4.320 -0.008 0.000 0.216 24 A C 0.698 177.981 177.584 -0.502 0.000 1.163 24 A CA 0.430 52.226 52.037 -0.402 0.000 0.676 24 A CB -0.365 18.248 19.000 -0.644 0.000 0.818 24 A HN 0.608 nan 8.150 nan 0.000 0.453 25 H N 0.343 119.269 119.070 -0.240 0.000 2.690 25 H HA 0.467 5.018 4.556 -0.009 0.000 0.289 25 H C 0.568 175.791 175.328 -0.175 0.000 1.089 25 H CA 0.558 56.500 56.048 -0.176 0.000 1.299 25 H CB 0.868 30.533 29.762 -0.161 0.000 1.405 25 H HN 0.408 nan 8.280 nan 0.000 0.463 26 T N -1.143 113.384 114.554 -0.045 0.000 2.626 26 T HA 0.575 4.920 4.350 -0.008 0.000 0.279 26 T C 1.330 176.010 174.700 -0.034 0.000 0.983 26 T CA -0.361 61.706 62.100 -0.056 0.000 1.059 26 T CB 0.810 69.640 68.868 -0.062 0.000 1.396 26 T HN 0.350 nan 8.240 nan 0.000 0.519 27 A N -0.262 122.537 122.820 -0.036 0.000 2.168 27 A HA 0.207 4.522 4.320 -0.008 0.000 0.215 27 A C 0.726 178.302 177.584 -0.013 0.000 1.152 27 A CA 0.824 52.846 52.037 -0.026 0.000 0.716 27 A CB -0.536 18.448 19.000 -0.027 0.000 0.794 27 A HN 0.741 nan 8.150 nan 0.000 0.465 28 D N 0.160 120.549 120.400 -0.019 0.000 2.957 28 D HA 0.147 4.781 4.640 -0.008 0.000 0.352 28 D C -0.648 175.638 176.300 -0.024 0.000 1.352 28 D CA 0.032 54.022 54.000 -0.016 0.000 0.831 28 D CB 0.173 40.961 40.800 -0.020 0.000 1.147 28 D HN 0.016 nan 8.370 nan 0.000 0.467 29 T N 1.598 116.145 114.554 -0.012 0.000 2.867 29 T HA 0.096 4.441 4.350 -0.008 0.000 0.297 29 T C 0.961 175.661 174.700 -0.001 0.000 0.989 29 T CA 0.012 62.099 62.100 -0.022 0.000 1.159 29 T CB 0.922 69.818 68.868 0.046 0.000 0.928 29 T HN 0.000 nan 8.240 nan 0.000 0.538 30 R N 1.975 122.464 120.500 -0.017 0.000 2.532 30 R HA 0.403 4.738 4.340 -0.008 0.000 0.272 30 R C -0.103 176.251 176.300 0.090 0.000 1.032 30 R CA -1.139 54.966 56.100 0.008 0.000 1.089 30 R CB 0.599 30.885 30.300 -0.023 0.000 1.098 30 R HN 0.395 nan 8.270 nan 0.000 0.526 31 L N 3.899 125.137 121.223 0.024 0.000 2.559 31 L HA -0.040 4.295 4.340 -0.008 0.000 0.274 31 L C -0.049 176.859 176.870 0.063 0.000 1.205 31 L CA 1.033 55.862 54.840 -0.019 0.000 0.907 31 L CB -0.224 41.803 42.059 -0.054 0.000 1.153 31 L HN 0.649 nan 8.230 nan 0.000 0.490 32 H N 3.308 122.339 119.070 -0.065 0.000 2.977 32 H HA 0.406 4.964 4.556 0.003 0.000 0.350 32 H C -1.308 174.032 175.328 0.019 0.000 1.238 32 H CA -1.422 54.615 56.048 -0.018 0.000 1.124 32 H CB 0.943 30.693 29.762 -0.021 0.000 1.866 32 H HN 0.532 nan 8.280 nan 0.000 0.550 33 L N 1.144 122.466 121.223 0.165 0.000 2.349 33 L HA 0.599 4.934 4.340 -0.008 0.000 0.275 33 L C -0.140 176.826 176.870 0.161 0.000 1.115 33 L CA 0.332 55.243 54.840 0.119 0.000 0.820 33 L CB 0.377 42.528 42.059 0.153 0.000 1.135 33 L HN 0.949 nan 8.230 nan 0.000 0.445 34 A N 3.892 126.749 122.820 0.061 0.000 2.583 34 A HA 0.833 5.148 4.320 -0.008 0.000 0.289 34 A C -1.398 176.260 177.584 0.124 0.000 1.151 34 A CA -0.465 51.560 52.037 -0.018 0.000 0.695 34 A CB 1.141 19.991 19.000 -0.250 0.000 1.290 34 A HN 0.711 nan 8.150 nan 0.000 0.419 35 F N -1.139 118.796 119.950 -0.024 0.000 2.629 35 F HA 0.890 5.408 4.527 -0.014 0.000 0.316 35 F C -0.350 175.490 175.800 0.066 0.000 1.081 35 F CA -0.793 57.279 58.000 0.120 0.000 0.954 35 F CB 1.654 40.769 39.000 0.191 0.000 1.337 35 F HN 0.585 nan 8.300 nan 0.000 0.474 36 S N 1.076 116.960 115.700 0.307 0.000 2.536 36 S HA 0.711 5.176 4.470 -0.008 0.000 0.287 36 S C -1.441 173.466 174.600 0.512 0.000 1.101 36 S CA -0.435 57.877 58.200 0.186 0.000 0.950 36 S CB 1.578 64.869 63.200 0.151 0.000 1.056 36 S HN 0.954 nan 8.310 nan 0.000 0.481 37 S N 2.879 118.816 115.700 0.395 0.000 2.538 37 S HA 0.740 5.205 4.470 -0.008 0.000 0.288 37 S C -2.127 172.618 174.600 0.241 0.000 1.108 37 S CA -0.529 57.936 58.200 0.442 0.000 0.971 37 S CB 0.508 63.966 63.200 0.430 0.000 1.041 37 S HN 0.653 nan 8.310 nan 0.000 0.483 38 W N 4.760 126.085 121.300 0.042 0.000 2.411 38 W HA 0.555 5.210 4.660 -0.009 0.000 0.317 38 W C -0.773 175.666 176.519 -0.134 0.000 1.030 38 W CA -0.675 56.609 57.345 -0.102 0.000 1.239 38 W CB 0.767 30.169 29.460 -0.098 0.000 1.304 38 W HN 0.377 nan 8.180 nan 0.000 0.437 39 L N 4.221 125.402 121.223 -0.071 0.000 2.295 39 L HA 0.594 4.929 4.340 -0.008 0.000 0.285 39 L C -0.687 176.128 176.870 -0.092 0.000 1.035 39 L CA -0.743 54.103 54.840 0.011 0.000 0.806 39 L CB 0.598 42.658 42.059 0.003 0.000 1.214 39 L HN 0.172 nan 8.230 nan 0.000 0.426 40 F N 1.077 121.170 119.950 0.238 0.000 2.561 40 F HA 0.402 4.924 4.527 -0.009 0.000 0.321 40 F C 0.366 176.388 175.800 0.369 0.000 1.065 40 F CA -1.040 57.173 58.000 0.354 0.000 0.934 40 F CB 1.458 40.645 39.000 0.311 0.000 1.215 40 F HN 0.495 nan 8.300 nan 0.000 0.471 41 N N 0.792 119.766 118.700 0.457 0.000 2.476 41 N HA 0.460 5.195 4.740 -0.008 0.000 0.287 41 N C 0.652 176.235 175.510 0.122 0.000 1.262 41 N CA -0.225 52.889 53.050 0.106 0.000 0.980 41 N CB 0.111 38.349 38.487 -0.415 0.000 1.163 41 N HN 0.614 nan 8.380 nan 0.000 0.592 42 A N -0.520 122.316 122.820 0.027 0.000 2.019 42 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 42 A C 1.721 179.321 177.584 0.026 0.000 1.164 42 A CA 1.169 53.225 52.037 0.033 0.000 0.644 42 A CB -0.608 18.392 19.000 -0.001 0.000 0.805 42 A HN 0.665 nan 8.150 nan 0.000 0.449 43 K N -1.857 118.546 120.400 0.004 0.000 2.426 43 K HA 0.147 4.462 4.320 -0.008 0.000 0.193 43 K C 1.100 177.745 176.600 0.075 0.000 1.028 43 K CA 0.629 56.925 56.287 0.016 0.000 1.047 43 K CB 0.050 32.538 32.500 -0.021 0.000 0.821 43 K HN 0.682 nan 8.250 nan 0.000 0.513 44 G N 1.650 110.541 108.800 0.151 0.000 2.176 44 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.232 44 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.232 44 G C -0.177 174.949 174.900 0.376 0.000 0.986 44 G CA -0.242 45.007 45.100 0.248 0.000 0.643 44 G HN 0.334 nan 8.290 nan 0.000 0.522 45 Q N -0.402 119.585 119.800 0.310 0.000 2.373 45 Q HA 0.573 4.908 4.340 -0.008 0.000 0.255 45 Q C 0.153 176.438 176.000 0.474 0.000 0.980 45 Q CA -0.501 55.519 55.803 0.363 0.000 0.882 45 Q CB 1.566 30.502 28.738 0.330 0.000 1.249 45 Q HN 0.371 nan 8.270 nan 0.000 0.438 46 L N 2.995 124.371 121.223 0.254 0.000 2.305 46 L HA 0.261 4.596 4.340 -0.008 0.000 0.281 46 L C -1.192 175.619 176.870 -0.098 0.000 1.085 46 L CA -0.384 54.370 54.840 -0.143 0.000 0.813 46 L CB 0.751 42.683 42.059 -0.211 0.000 1.157 46 L HN 0.511 nan 8.230 nan 0.000 0.436 47 L N 6.813 127.805 121.223 -0.385 0.000 2.283 47 L HA 0.449 4.784 4.340 -0.008 0.000 0.287 47 L C -0.758 175.839 176.870 -0.455 0.000 1.073 47 L CA 0.250 54.644 54.840 -0.743 0.000 0.822 47 L CB 0.802 42.175 42.059 -1.145 0.000 1.186 47 L HN 0.438 nan 8.230 nan 0.000 0.436 48 V N 4.378 124.120 119.914 -0.287 0.000 2.532 48 V HA 0.677 4.792 4.120 -0.008 0.000 0.295 48 V C 0.418 176.552 176.094 0.066 0.000 1.041 48 V CA -0.171 62.049 62.300 -0.134 0.000 0.926 48 V CB 1.876 33.659 31.823 -0.067 0.000 0.992 48 V HN 0.922 nan 8.190 nan 0.000 0.457 49 T N 2.245 116.837 114.554 0.062 0.000 2.930 49 T HA 0.670 5.015 4.350 -0.008 0.000 0.290 49 T C -0.586 174.045 174.700 -0.115 0.000 1.052 49 T CA -0.941 61.180 62.100 0.035 0.000 1.017 49 T CB 2.036 70.849 68.868 -0.093 0.000 1.137 49 T HN 0.563 nan 8.240 nan 0.000 0.511 50 R N 0.794 121.008 120.500 -0.477 0.000 2.360 50 R HA 0.410 4.745 4.340 -0.008 0.000 0.318 50 R C -0.228 175.836 176.300 -0.393 0.000 0.950 50 R CA -0.735 54.875 56.100 -0.818 0.000 0.837 50 R CB 0.940 30.280 30.300 -1.599 0.000 1.165 50 R HN 0.670 nan 8.270 nan 0.000 0.458 51 R N 1.930 122.282 120.500 -0.247 0.000 2.623 51 R HA 0.140 4.475 4.340 -0.008 0.000 0.271 51 R C 0.260 176.499 176.300 -0.101 0.000 1.043 51 R CA 0.061 56.102 56.100 -0.099 0.000 1.083 51 R CB 0.562 30.872 30.300 0.016 0.000 0.974 51 R HN 0.574 nan 8.270 nan 0.000 0.436 52 A N 2.736 125.524 122.820 -0.053 0.000 2.429 52 A HA 0.046 4.361 4.320 -0.008 0.000 0.242 52 A C 1.299 178.868 177.584 -0.024 0.000 1.088 52 A CA -0.281 51.729 52.037 -0.045 0.000 0.784 52 A CB 0.148 19.136 19.000 -0.019 0.000 1.038 52 A HN 0.845 nan 8.150 nan 0.000 0.501 53 L N 1.082 122.290 121.223 -0.026 0.000 2.362 53 L HA -0.125 4.210 4.340 -0.008 0.000 0.219 53 L C 2.345 179.223 176.870 0.014 0.000 1.134 53 L CA 1.486 56.319 54.840 -0.012 0.000 0.807 53 L CB -0.335 41.715 42.059 -0.016 0.000 0.927 53 L HN 0.896 nan 8.230 nan 0.000 0.447 54 S N -2.254 113.460 115.700 0.023 0.000 2.558 54 S HA 0.063 4.528 4.470 -0.008 0.000 0.217 54 S C 0.838 175.492 174.600 0.090 0.000 0.975 54 S CA -0.293 57.937 58.200 0.049 0.000 0.912 54 S CB -0.117 63.106 63.200 0.037 0.000 0.776 54 S HN 0.078 nan 8.310 nan 0.000 0.526 55 K N 2.420 122.867 120.400 0.079 0.000 2.489 55 K HA 0.123 4.438 4.320 -0.008 0.000 0.278 55 K C 0.942 177.602 176.600 0.100 0.000 1.000 55 K CA 0.074 56.424 56.287 0.105 0.000 1.012 55 K CB 0.571 33.132 32.500 0.101 0.000 0.903 55 K HN 0.267 nan 8.250 nan 0.000 0.485 56 K N 0.884 121.338 120.400 0.088 0.000 2.155 56 K HA -0.028 4.286 4.320 -0.008 0.000 0.203 56 K C 0.201 176.769 176.600 -0.052 0.000 1.052 56 K CA 0.794 57.064 56.287 -0.027 0.000 0.948 56 K CB 0.310 32.601 32.500 -0.348 0.000 0.728 56 K HN 0.619 nan 8.250 nan 0.000 0.448 57 A N 0.130 122.963 122.820 0.020 0.000 2.342 57 A HA 0.329 4.644 4.320 -0.008 0.000 0.323 57 A C -0.875 176.923 177.584 0.357 0.000 1.125 57 A CA -0.599 51.504 52.037 0.109 0.000 0.785 57 A CB 0.261 19.431 19.000 0.284 0.000 1.221 57 A HN 0.439 nan 8.150 nan 0.000 0.463 58 W N 0.846 122.226 121.300 0.134 0.000 6.840 58 W HA -0.125 4.528 4.660 -0.013 0.000 0.413 58 W C -2.222 174.332 176.519 0.059 0.000 1.605 58 W CA 0.439 57.857 57.345 0.122 0.000 1.122 58 W CB -1.947 27.646 29.460 0.221 0.000 2.811 58 W HN 0.521 nan 8.180 nan 0.000 1.578 59 P HA 0.228 nan 4.420 nan 0.000 0.271 59 P C 0.964 178.282 177.300 0.030 0.000 1.218 59 P CA 1.489 64.631 63.100 0.069 0.000 0.780 59 P CB 0.845 32.563 31.700 0.030 0.000 0.901 60 G N 0.815 109.595 108.800 -0.033 0.000 2.179 60 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.257 60 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.257 60 G C -0.105 174.704 174.900 -0.152 0.000 1.010 60 G CA -0.031 45.003 45.100 -0.110 0.000 0.736 60 G HN 0.527 nan 8.290 nan 0.000 0.513 61 V N -0.225 119.626 119.914 -0.104 0.000 2.483 61 V HA 0.633 4.748 4.120 -0.008 0.000 0.295 61 V C 0.465 176.445 176.094 -0.189 0.000 1.035 61 V CA -1.020 61.235 62.300 -0.074 0.000 0.896 61 V CB 1.246 33.129 31.823 0.100 0.000 0.986 61 V HN 0.315 nan 8.190 nan 0.000 0.447 62 W N 2.845 124.092 121.300 -0.090 0.000 2.216 62 W HA 0.540 5.196 4.660 -0.007 0.000 0.326 62 W C 0.717 177.194 176.519 -0.071 0.000 1.319 62 W CA 0.601 57.907 57.345 -0.066 0.000 1.213 62 W CB 1.014 30.435 29.460 -0.065 0.000 1.171 62 W HN 0.629 nan 8.180 nan 0.000 0.557 63 T N 1.602 116.231 114.554 0.125 0.000 2.711 63 T HA 0.245 4.590 4.350 -0.008 0.000 0.302 63 T C -0.551 173.977 174.700 -0.287 0.000 1.373 63 T CA -0.981 61.026 62.100 -0.155 0.000 1.000 63 T CB 0.367 69.114 68.868 -0.202 0.000 1.483 63 T HN 0.471 nan 8.240 nan 0.000 0.499 64 N N 0.765 119.135 118.700 -0.549 0.000 2.326 64 N HA 0.239 4.974 4.740 -0.008 0.000 0.239 64 N C 1.327 176.530 175.510 -0.513 0.000 1.301 64 N CA 0.261 52.771 53.050 -0.899 0.000 0.909 64 N CB 0.311 37.731 38.487 -1.778 0.000 1.156 64 N HN 0.392 nan 8.380 nan 0.000 0.462 65 S N -0.874 114.516 115.700 -0.516 0.000 2.369 65 S HA -0.145 4.320 4.470 -0.008 0.000 0.225 65 S C 0.731 175.224 174.600 -0.179 0.000 1.043 65 S CA 1.297 59.311 58.200 -0.309 0.000 1.074 65 S CB -0.350 62.687 63.200 -0.273 0.000 0.962 65 S HN 0.579 nan 8.310 nan 0.000 0.433 66 V N 0.113 119.961 119.914 -0.110 0.000 2.851 66 V HA 0.568 4.683 4.120 -0.008 0.000 0.307 66 V C -1.642 174.413 176.094 -0.065 0.000 1.129 66 V CA -0.901 61.383 62.300 -0.027 0.000 0.932 66 V CB 1.453 33.326 31.823 0.084 0.000 1.024 66 V HN 0.484 nan 8.190 nan 0.000 0.426 67 C N 4.491 123.643 119.300 -0.247 0.000 2.802 67 C HA 1.081 5.536 4.460 -0.008 0.000 0.307 67 C C 0.654 175.097 174.990 -0.912 0.000 1.222 67 C CA 0.199 58.806 59.018 -0.686 0.000 1.580 67 C CB 1.083 28.508 27.740 -0.525 0.000 2.119 67 C HN 1.424 nan 8.230 nan 0.000 0.479 68 G N -0.010 107.829 108.800 -1.601 0.000 2.570 68 G HA2 0.605 4.560 3.960 -0.008 0.000 0.310 68 G HA3 0.605 4.560 3.960 -0.008 0.000 0.310 68 G C -2.204 172.281 174.900 -0.692 0.000 1.266 68 G CA -0.455 44.145 45.100 -0.833 0.000 0.825 68 G HN 0.734 nan 8.290 nan 0.000 0.483 69 H N 0.815 119.920 119.070 0.058 0.000 2.800 69 H HA 0.494 5.052 4.556 0.003 0.000 0.322 69 H C -2.432 173.007 175.328 0.184 0.000 0.979 69 H CA -1.292 54.842 56.048 0.143 0.000 1.277 69 H CB 1.896 31.732 29.762 0.123 0.000 1.484 69 H HN 0.223 nan 8.280 nan 0.000 0.512 70 P HA -0.012 nan 4.420 nan 0.000 0.269 70 P C -0.207 177.175 177.300 0.137 0.000 1.209 70 P CA -0.268 62.944 63.100 0.188 0.000 0.776 70 P CB 0.925 32.724 31.700 0.165 0.000 0.876 71 Q N 1.072 120.905 119.800 0.054 0.000 2.169 71 Q HA 0.338 4.673 4.340 -0.008 0.000 0.234 71 Q C -0.096 176.054 176.000 0.250 0.000 0.980 71 Q CA -1.158 54.673 55.803 0.046 0.000 0.941 71 Q CB 0.444 29.073 28.738 -0.182 0.000 1.199 71 Q HN 0.339 nan 8.270 nan 0.000 0.496 72 L N 0.799 122.321 121.223 0.499 0.000 2.513 72 L HA 0.149 4.484 4.340 -0.008 0.000 0.272 72 L C 1.117 178.058 176.870 0.119 0.000 1.187 72 L CA 1.962 56.927 54.840 0.209 0.000 0.895 72 L CB -0.101 42.007 42.059 0.082 0.000 1.147 72 L HN 0.934 nan 8.230 nan 0.000 0.483 73 G N 2.456 111.302 108.800 0.076 0.000 2.148 73 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.254 73 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.254 73 G C 0.206 175.127 174.900 0.036 0.000 0.981 73 G CA 0.313 45.441 45.100 0.047 0.000 0.670 73 G HN 0.674 nan 8.290 nan 0.000 0.528 74 E N 1.031 121.256 120.200 0.041 0.000 2.175 74 E HA 0.582 4.927 4.350 -0.008 0.000 0.278 74 E C 0.930 177.528 176.600 -0.003 0.000 0.969 74 E CA -0.030 56.376 56.400 0.010 0.000 0.796 74 E CB 0.820 30.522 29.700 0.004 0.000 1.104 74 E HN 0.447 nan 8.360 nan 0.000 0.395 75 S N 2.908 118.590 115.700 -0.031 0.000 2.593 75 S HA 0.072 4.537 4.470 -0.008 0.000 0.269 75 S C 0.799 175.332 174.600 -0.112 0.000 1.334 75 S CA -0.165 58.008 58.200 -0.044 0.000 1.015 75 S CB 0.978 64.148 63.200 -0.050 0.000 0.912 75 S HN 0.726 nan 8.310 nan 0.000 0.541 76 N N 1.067 119.701 118.700 -0.109 0.000 2.104 76 N HA -0.155 4.580 4.740 -0.008 0.000 0.190 76 N C 1.446 176.585 175.510 -0.619 0.000 1.024 76 N CA 1.611 54.509 53.050 -0.254 0.000 0.853 76 N CB -0.204 38.275 38.487 -0.014 0.000 1.008 76 N HN 0.696 nan 8.380 nan 0.000 0.424 77 E N 0.767 120.662 120.200 -0.508 0.000 2.077 77 E HA -0.139 4.206 4.350 -0.008 0.000 0.193 77 E C 1.244 177.611 176.600 -0.389 0.000 0.989 77 E CA 0.967 57.061 56.400 -0.510 0.000 0.800 77 E CB -0.052 29.490 29.700 -0.263 0.000 0.746 77 E HN 0.301 nan 8.360 nan 0.000 0.452 78 D N -0.089 120.146 120.400 -0.274 0.000 2.144 78 D HA -0.049 4.586 4.640 -0.008 0.000 0.200 78 D C 1.821 177.965 176.300 -0.260 0.000 0.978 78 D CA 1.321 55.199 54.000 -0.204 0.000 0.833 78 D CB -0.345 40.381 40.800 -0.123 0.000 0.961 78 D HN 0.192 nan 8.370 nan 0.000 0.470 79 A N 0.548 123.159 122.820 -0.348 0.000 1.908 79 A HA -0.160 4.155 4.320 -0.008 0.000 0.218 79 A C 2.478 179.639 177.584 -0.706 0.000 1.181 79 A CA 1.290 53.086 52.037 -0.401 0.000 0.627 79 A CB -0.754 18.039 19.000 -0.345 0.000 0.818 79 A HN 0.153 nan 8.150 nan 0.000 0.445 80 V N 0.042 119.325 119.914 -1.052 0.000 2.343 80 V HA -0.269 3.846 4.120 -0.008 0.000 0.247 80 V C 2.409 178.337 176.094 -0.278 0.000 1.051 80 V CA 2.079 63.849 62.300 -0.884 0.000 1.036 80 V CB -0.664 30.744 31.823 -0.691 0.000 0.654 80 V HN 0.580 nan 8.190 nan 0.000 0.451 81 I N -0.245 120.183 120.570 -0.236 0.000 2.252 81 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 81 I C 2.726 178.820 176.117 -0.039 0.000 1.102 81 I CA 1.774 63.014 61.300 -0.099 0.000 1.385 81 I CB -0.420 37.522 38.000 -0.096 0.000 1.064 81 I HN 0.232 nan 8.210 nan 0.000 0.414 82 R N 0.858 121.325 120.500 -0.054 0.000 2.073 82 R HA -0.159 4.176 4.340 -0.008 0.000 0.234 82 R C 2.403 178.758 176.300 0.091 0.000 1.134 82 R CA 1.391 57.495 56.100 0.008 0.000 0.952 82 R CB -0.055 30.232 30.300 -0.023 0.000 0.850 82 R HN 0.111 nan 8.270 nan 0.000 0.433 83 R N 0.185 120.759 120.500 0.125 0.000 2.148 83 R HA -0.024 4.310 4.340 -0.008 0.000 0.223 83 R C 2.247 178.668 176.300 0.203 0.000 1.088 83 R CA 0.894 57.140 56.100 0.244 0.000 0.985 83 R CB -1.132 29.427 30.300 0.432 0.000 0.880 83 R HN 0.371 nan 8.270 nan 0.000 0.451 84 C N 0.077 119.456 119.300 0.132 0.000 2.446 84 C HA -0.026 4.428 4.460 -0.008 0.000 0.277 84 C C 2.668 177.699 174.990 0.068 0.000 1.275 84 C CA 0.521 59.591 59.018 0.087 0.000 1.727 84 C CB -0.627 27.149 27.740 0.060 0.000 2.010 84 C HN 0.467 nan 8.230 nan 0.000 0.486 85 R N -0.826 119.721 120.500 0.078 0.000 2.075 85 R HA -0.144 4.191 4.340 -0.008 0.000 0.232 85 R C 2.213 178.563 176.300 0.083 0.000 1.126 85 R CA 1.735 57.876 56.100 0.068 0.000 0.963 85 R CB -0.550 29.792 30.300 0.070 0.000 0.858 85 R HN 0.652 nan 8.270 nan 0.000 0.435 86 Y N 1.794 122.103 120.300 0.015 0.000 2.200 86 Y HA -0.157 4.395 4.550 0.003 0.000 0.290 86 Y C 1.714 177.618 175.900 0.008 0.000 1.137 86 Y CA 1.611 59.719 58.100 0.015 0.000 1.163 86 Y CB 0.177 38.653 38.460 0.027 0.000 0.988 86 Y HN 0.049 nan 8.280 nan 0.000 0.518 87 E N -0.781 119.420 120.200 0.002 0.000 2.216 87 E HA 0.053 4.397 4.350 -0.008 0.000 0.192 87 E C 1.431 177.959 176.600 -0.121 0.000 0.973 87 E CA 0.905 57.252 56.400 -0.089 0.000 0.851 87 E CB 0.201 29.924 29.700 0.039 0.000 0.804 87 E HN 0.422 nan 8.360 nan 0.000 0.477 88 L N -0.547 120.628 121.223 -0.081 0.000 2.966 88 L HA 0.310 4.644 4.340 -0.008 0.000 0.262 88 L C 0.971 177.798 176.870 -0.072 0.000 1.165 88 L CA -0.031 54.748 54.840 -0.103 0.000 0.978 88 L CB 0.839 42.833 42.059 -0.107 0.000 1.337 88 L HN 0.179 nan 8.230 nan 0.000 0.563 89 G N 1.783 110.552 108.800 -0.051 0.000 2.321 89 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.287 89 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.287 89 G C -0.072 174.828 174.900 -0.000 0.000 1.018 89 G CA 0.811 45.896 45.100 -0.026 0.000 0.855 89 G HN 0.216 nan 8.290 nan 0.000 0.507 90 V N -0.591 119.330 119.914 0.013 0.000 2.628 90 V HA 0.675 4.790 4.120 -0.008 0.000 0.306 90 V C -0.119 176.002 176.094 0.045 0.000 1.045 90 V CA -1.134 61.188 62.300 0.036 0.000 0.905 90 V CB 1.824 33.679 31.823 0.053 0.000 0.997 90 V HN 0.278 nan 8.190 nan 0.000 0.436 91 E N 5.454 125.684 120.200 0.050 0.000 2.313 91 E HA 0.522 4.867 4.350 -0.008 0.000 0.272 91 E C -0.402 176.237 176.600 0.065 0.000 1.038 91 E CA -0.068 56.360 56.400 0.047 0.000 0.863 91 E CB 1.919 31.643 29.700 0.040 0.000 1.060 91 E HN 0.756 nan 8.360 nan 0.000 0.402 92 I N -2.695 117.912 120.570 0.061 0.000 3.095 92 I HA 0.488 4.653 4.170 -0.008 0.000 0.310 92 I C 0.195 176.359 176.117 0.077 0.000 1.196 92 I CA -1.084 60.267 61.300 0.085 0.000 0.985 92 I CB 2.034 40.087 38.000 0.089 0.000 1.250 92 I HN 0.339 nan 8.210 nan 0.000 0.446 93 T N -0.095 114.523 114.554 0.106 0.000 2.813 93 T HA 0.404 4.749 4.350 -0.008 0.000 0.297 93 T C -2.545 172.208 174.700 0.089 0.000 1.036 93 T CA -1.312 60.847 62.100 0.098 0.000 1.044 93 T CB 0.055 69.000 68.868 0.129 0.000 0.993 93 T HN 0.502 nan 8.240 nan 0.000 0.535 94 P HA 0.218 nan 4.420 nan 0.000 0.262 94 P C -2.350 175.007 177.300 0.095 0.000 1.199 94 P CA -0.825 62.307 63.100 0.054 0.000 0.763 94 P CB -0.705 31.024 31.700 0.048 0.000 0.790 95 P HA 0.010 nan 4.420 nan 0.000 0.265 95 P C -0.240 177.205 177.300 0.242 0.000 1.193 95 P CA 0.282 63.457 63.100 0.125 0.000 0.765 95 P CB 0.459 32.116 31.700 -0.072 0.000 0.823 96 E N 1.676 122.081 120.200 0.341 0.000 2.207 96 E HA 0.360 4.705 4.350 -0.008 0.000 0.270 96 E C -0.756 176.047 176.600 0.338 0.000 0.927 96 E CA -0.874 55.722 56.400 0.327 0.000 0.799 96 E CB 1.138 31.024 29.700 0.311 0.000 1.172 96 E HN 0.215 nan 8.360 nan 0.000 0.404 97 S N 3.150 118.975 115.700 0.208 0.000 2.510 97 S HA 0.146 4.611 4.470 -0.008 0.000 0.279 97 S C 0.853 175.426 174.600 -0.045 0.000 1.284 97 S CA -0.287 57.889 58.200 -0.040 0.000 1.059 97 S CB 0.027 63.207 63.200 -0.033 0.000 0.901 97 S HN 0.572 nan 8.310 nan 0.000 0.491 98 I N 2.568 123.064 120.570 -0.124 0.000 4.471 98 I HA 0.499 4.664 4.170 -0.008 0.000 0.326 98 I C -0.557 175.540 176.117 -0.032 0.000 1.300 98 I CA -0.264 60.995 61.300 -0.070 0.000 1.237 98 I CB 0.585 38.524 38.000 -0.103 0.000 1.195 98 I HN 0.581 nan 8.210 nan 0.000 0.427 99 Y N 3.840 124.019 120.300 -0.203 0.000 2.532 99 Y HA 0.462 5.009 4.550 -0.006 0.000 0.318 99 Y C -2.642 173.199 175.900 -0.099 0.000 1.138 99 Y CA -3.092 54.933 58.100 -0.125 0.000 1.306 99 Y CB 0.663 39.046 38.460 -0.128 0.000 1.106 99 Y HN -0.042 nan 8.280 nan 0.000 0.588 100 P HA -0.030 nan 4.420 nan 0.000 0.225 100 P C 0.327 177.676 177.300 0.081 0.000 1.156 100 P CA 1.292 64.402 63.100 0.016 0.000 0.787 100 P CB 0.475 32.184 31.700 0.016 0.000 0.802 101 D N -1.616 118.900 120.400 0.193 0.000 2.463 101 D HA 0.028 4.663 4.640 -0.008 0.000 0.224 101 D C 0.039 176.370 176.300 0.051 0.000 1.174 101 D CA -1.032 53.044 54.000 0.127 0.000 0.829 101 D CB -1.146 39.744 40.800 0.150 0.000 0.993 101 D HN 0.017 nan 8.370 nan 0.000 0.497 102 F N 2.426 122.134 119.950 -0.404 0.000 2.538 102 F HA 0.322 4.844 4.527 -0.008 0.000 0.371 102 F C 0.437 176.104 175.800 -0.221 0.000 1.087 102 F CA -0.245 57.348 58.000 -0.679 0.000 1.250 102 F CB 0.553 38.836 39.000 -1.194 0.000 1.110 102 F HN -0.142 nan 8.300 nan 0.000 0.570 103 R N 6.407 126.431 120.500 -0.793 0.000 2.668 103 R HA 0.413 4.748 4.340 -0.008 0.000 0.272 103 R C -2.078 173.848 176.300 -0.624 0.000 1.019 103 R CA -0.577 55.154 56.100 -0.615 0.000 0.894 103 R CB 2.031 32.163 30.300 -0.279 0.000 1.228 103 R HN 0.858 nan 8.270 nan 0.000 0.460 104 Y N -0.175 119.752 120.300 -0.622 0.000 2.677 104 Y HA 0.571 5.117 4.550 -0.007 0.000 0.334 104 Y C -1.940 173.859 175.900 -0.168 0.000 1.196 104 Y CA -1.164 56.722 58.100 -0.358 0.000 1.059 104 Y CB 1.410 39.666 38.460 -0.340 0.000 1.315 104 Y HN 0.641 nan 8.280 nan 0.000 0.455 105 R N 2.538 122.955 120.500 -0.138 0.000 2.628 105 R HA 0.926 5.261 4.340 -0.008 0.000 0.288 105 R C -1.896 174.523 176.300 0.199 0.000 0.980 105 R CA -0.619 55.397 56.100 -0.139 0.000 0.891 105 R CB 2.008 32.270 30.300 -0.064 0.000 1.188 105 R HN 1.243 nan 8.270 nan 0.000 0.450 106 A N 2.002 125.018 122.820 0.326 0.000 2.606 106 A HA 0.621 4.936 4.320 -0.008 0.000 0.293 106 A C -1.332 176.624 177.584 0.620 0.000 1.082 106 A CA -0.672 51.690 52.037 0.542 0.000 0.685 106 A CB 2.236 21.664 19.000 0.713 0.000 1.284 106 A HN 0.587 nan 8.150 nan 0.000 0.408 107 T N 1.986 116.829 114.554 0.482 0.000 2.807 107 T HA 0.539 4.884 4.350 -0.008 0.000 0.279 107 T C -0.574 174.154 174.700 0.046 0.000 0.993 107 T CA -0.413 61.806 62.100 0.198 0.000 0.970 107 T CB 1.196 70.127 68.868 0.104 0.000 0.950 107 T HN 0.821 nan 8.240 nan 0.000 0.441 108 D N 2.640 122.705 120.400 -0.557 0.000 2.423 108 D HA 0.270 4.905 4.640 -0.008 0.000 0.255 108 D C -1.902 174.166 176.300 -0.387 0.000 1.174 108 D CA -2.273 51.163 54.000 -0.941 0.000 1.008 108 D CB 0.554 40.218 40.800 -1.894 0.000 1.101 108 D HN 0.104 nan 8.370 nan 0.000 0.516 109 P HA -0.065 nan 4.420 nan 0.000 0.225 109 P C 1.007 178.232 177.300 -0.126 0.000 1.148 109 P CA 1.442 64.466 63.100 -0.126 0.000 0.779 109 P CB 0.074 31.727 31.700 -0.078 0.000 0.780 110 S N -1.992 113.602 115.700 -0.176 0.000 2.556 110 S HA 0.359 4.824 4.470 -0.008 0.000 0.216 110 S C 1.467 175.998 174.600 -0.114 0.000 0.970 110 S CA 0.404 58.531 58.200 -0.121 0.000 0.912 110 S CB -0.804 62.328 63.200 -0.112 0.000 0.790 110 S HN 0.247 nan 8.310 nan 0.000 0.504 111 G N 1.008 109.724 108.800 -0.139 0.000 2.159 111 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.227 111 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.227 111 G C -0.129 174.698 174.900 -0.122 0.000 0.986 111 G CA -0.032 45.007 45.100 -0.103 0.000 0.651 111 G HN 0.467 nan 8.290 nan 0.000 0.523 112 I N 1.507 121.954 120.570 -0.205 0.000 2.441 112 I HA 0.431 4.595 4.170 -0.008 0.000 0.287 112 I C 0.833 176.847 176.117 -0.171 0.000 1.049 112 I CA -0.816 60.377 61.300 -0.178 0.000 1.381 112 I CB 1.198 39.077 38.000 -0.202 0.000 1.409 112 I HN -0.101 nan 8.210 nan 0.000 0.523 113 V N 6.547 126.467 119.914 0.009 0.000 2.547 113 V HA 0.358 4.473 4.120 -0.008 0.000 0.299 113 V C 0.225 176.507 176.094 0.313 0.000 1.040 113 V CA -0.757 61.632 62.300 0.148 0.000 0.913 113 V CB 2.057 33.939 31.823 0.099 0.000 0.992 113 V HN 0.603 nan 8.190 nan 0.000 0.449 114 E N 3.288 123.767 120.200 0.465 0.000 2.171 114 E HA 0.407 4.752 4.350 -0.008 0.000 0.271 114 E C -1.054 175.481 176.600 -0.107 0.000 0.916 114 E CA -0.493 56.084 56.400 0.296 0.000 0.774 114 E CB 2.007 31.882 29.700 0.292 0.000 1.128 114 E HN 0.586 nan 8.360 nan 0.000 0.403 115 N N 2.805 121.362 118.700 -0.237 0.000 2.609 115 N HA 0.168 4.903 4.740 -0.008 0.000 0.268 115 N C -1.523 173.649 175.510 -0.564 0.000 1.106 115 N CA -0.079 52.750 53.050 -0.368 0.000 0.823 115 N CB 0.735 39.139 38.487 -0.137 0.000 1.263 115 N HN 0.335 nan 8.380 nan 0.000 0.533 116 E N 0.591 120.363 120.200 -0.713 0.000 2.340 116 E HA 0.395 4.740 4.350 -0.008 0.000 0.273 116 E C -0.919 175.439 176.600 -0.403 0.000 0.891 116 E CA -1.020 55.019 56.400 -0.603 0.000 0.757 116 E CB 2.604 31.954 29.700 -0.583 0.000 1.231 116 E HN 0.068 nan 8.360 nan 0.000 0.439 117 V N 1.739 121.500 119.914 -0.254 0.000 2.408 117 V HA 0.111 4.226 4.120 -0.008 0.000 0.267 117 V C -0.430 175.608 176.094 -0.094 0.000 1.047 117 V CA -0.234 61.971 62.300 -0.159 0.000 0.937 117 V CB 0.819 32.595 31.823 -0.079 0.000 0.999 117 V HN 0.793 nan 8.190 nan 0.000 0.472 118 C N 9.235 128.492 119.300 -0.073 0.000 3.328 118 C HA 0.464 4.919 4.460 -0.008 0.000 0.230 118 C C -2.398 172.697 174.990 0.174 0.000 1.232 118 C CA -2.049 57.011 59.018 0.071 0.000 1.431 118 C CB 0.298 28.124 27.740 0.143 0.000 1.818 118 C HN 0.713 nan 8.230 nan 0.000 0.484 119 P HA 0.151 nan 4.420 nan 0.000 0.266 119 P C -0.483 176.856 177.300 0.065 0.000 1.195 119 P CA 0.579 63.715 63.100 0.059 0.000 0.768 119 P CB 0.825 32.572 31.700 0.079 0.000 0.838 120 V N 3.857 123.679 119.914 -0.154 0.000 2.483 120 V HA 0.454 4.569 4.120 -0.008 0.000 0.295 120 V C 0.100 175.980 176.094 -0.357 0.000 1.035 120 V CA -0.188 62.092 62.300 -0.034 0.000 0.896 120 V CB 0.524 32.367 31.823 0.033 0.000 0.986 120 V HN 0.367 nan 8.190 nan 0.000 0.447 121 F N 1.553 121.636 119.950 0.223 0.000 2.631 121 F HA 0.905 5.426 4.527 -0.009 0.000 0.328 121 F C 0.329 176.220 175.800 0.152 0.000 1.067 121 F CA -0.813 57.284 58.000 0.160 0.000 0.969 121 F CB 1.971 41.050 39.000 0.132 0.000 1.332 121 F HN 0.594 nan 8.300 nan 0.000 0.490 122 A N 0.553 123.530 122.820 0.261 0.000 2.435 122 A HA 0.998 5.313 4.320 -0.008 0.000 0.304 122 A C -1.406 176.217 177.584 0.064 0.000 1.064 122 A CA -0.306 51.729 52.037 -0.003 0.000 0.727 122 A CB 1.538 20.209 19.000 -0.549 0.000 1.284 122 A HN 1.359 nan 8.150 nan 0.000 0.415 123 A N 1.232 124.084 122.820 0.054 0.000 2.599 123 A HA 0.828 5.143 4.320 -0.008 0.000 0.290 123 A C -1.196 176.595 177.584 0.346 0.000 1.101 123 A CA -0.779 51.411 52.037 0.254 0.000 0.674 123 A CB 1.137 20.254 19.000 0.196 0.000 1.277 123 A HN 0.706 nan 8.150 nan 0.000 0.419 124 R N 0.999 121.725 120.500 0.376 0.000 2.460 124 R HA 0.551 4.886 4.340 -0.008 0.000 0.303 124 R C -0.149 176.298 176.300 0.245 0.000 0.968 124 R CA -0.089 56.224 56.100 0.355 0.000 0.889 124 R CB 1.584 32.067 30.300 0.305 0.000 1.123 124 R HN 0.971 nan 8.270 nan 0.000 0.455 125 T N -1.538 113.167 114.554 0.252 0.000 2.918 125 T HA 0.099 4.444 4.350 -0.008 0.000 0.302 125 T C 1.150 175.927 174.700 0.129 0.000 1.045 125 T CA -0.331 61.884 62.100 0.192 0.000 1.114 125 T CB 0.931 69.950 68.868 0.250 0.000 0.965 125 T HN 0.696 nan 8.240 nan 0.000 0.540 126 T N -2.138 112.473 114.554 0.095 0.000 3.091 126 T HA 0.404 4.749 4.350 -0.008 0.000 0.277 126 T C 0.515 175.243 174.700 0.046 0.000 0.996 126 T CA -0.001 62.137 62.100 0.063 0.000 0.897 126 T CB -0.269 68.632 68.868 0.055 0.000 1.109 126 T HN 1.005 nan 8.240 nan 0.000 0.534 127 S N 0.210 115.943 115.700 0.055 0.000 2.638 127 S HA 0.830 5.295 4.470 -0.008 0.000 0.274 127 S C -0.366 174.267 174.600 0.055 0.000 1.157 127 S CA -0.685 57.540 58.200 0.043 0.000 0.826 127 S CB 1.214 64.438 63.200 0.039 0.000 1.139 127 S HN 0.622 nan 8.310 nan 0.000 0.474 128 A N 0.939 123.786 122.820 0.044 0.000 2.366 128 A HA 0.604 4.919 4.320 -0.008 0.000 0.249 128 A C 0.215 177.844 177.584 0.074 0.000 1.084 128 A CA -0.606 51.468 52.037 0.061 0.000 0.794 128 A CB -0.387 18.641 19.000 0.047 0.000 1.034 128 A HN 0.839 nan 8.150 nan 0.000 0.491 129 L N 0.249 121.531 121.223 0.097 0.000 2.439 129 L HA 0.341 4.676 4.340 -0.008 0.000 0.269 129 L C 0.589 177.457 176.870 -0.003 0.000 1.179 129 L CA 0.126 54.975 54.840 0.015 0.000 0.828 129 L CB 0.467 42.459 42.059 -0.111 0.000 1.106 129 L HN 0.842 nan 8.230 nan 0.000 0.467 130 Q N 2.891 122.670 119.800 -0.034 0.000 2.533 130 Q HA 0.343 4.678 4.340 -0.008 0.000 0.251 130 Q C -1.028 174.934 176.000 -0.063 0.000 0.966 130 Q CA -0.559 55.227 55.803 -0.028 0.000 0.714 130 Q CB 1.036 29.764 28.738 -0.016 0.000 1.284 130 Q HN 0.412 nan 8.270 nan 0.000 0.478 131 I N 2.730 123.265 120.570 -0.059 0.000 2.588 131 I HA 0.053 4.218 4.170 -0.008 0.000 0.283 131 I C 0.409 176.476 176.117 -0.083 0.000 1.119 131 I CA 0.080 61.332 61.300 -0.080 0.000 1.419 131 I CB 0.472 38.459 38.000 -0.021 0.000 1.394 131 I HN 0.643 nan 8.210 nan 0.000 0.562 132 N N 5.441 124.067 118.700 -0.123 0.000 2.500 132 N HA 0.047 4.782 4.740 -0.008 0.000 0.236 132 N C 0.383 175.831 175.510 -0.104 0.000 1.022 132 N CA -0.446 52.511 53.050 -0.155 0.000 0.935 132 N CB 0.607 38.919 38.487 -0.292 0.000 1.147 132 N HN 0.427 nan 8.380 nan 0.000 0.512 133 D N 1.581 121.940 120.400 -0.068 0.000 2.352 133 D HA -0.053 4.582 4.640 -0.008 0.000 0.232 133 D C 0.137 176.414 176.300 -0.039 0.000 1.055 133 D CA 0.337 54.312 54.000 -0.042 0.000 0.891 133 D CB 0.220 41.007 40.800 -0.023 0.000 0.897 133 D HN 0.328 nan 8.370 nan 0.000 0.529 134 D N 0.276 120.647 120.400 -0.049 0.000 2.317 134 D HA -0.050 4.585 4.640 -0.008 0.000 0.211 134 D C 1.490 177.789 176.300 -0.001 0.000 0.966 134 D CA 0.634 54.621 54.000 -0.020 0.000 0.876 134 D CB 0.385 41.178 40.800 -0.011 0.000 0.927 134 D HN 0.315 nan 8.370 nan 0.000 0.519 135 E N -0.344 119.840 120.200 -0.026 0.000 2.306 135 E HA 0.122 4.467 4.350 -0.008 0.000 0.201 135 E C 0.235 176.818 176.600 -0.028 0.000 0.874 135 E CA 0.281 56.680 56.400 -0.001 0.000 0.972 135 E CB 1.432 31.133 29.700 0.001 0.000 0.957 135 E HN -0.025 nan 8.360 nan 0.000 0.492 136 V N 3.528 123.411 119.914 -0.051 0.000 2.444 136 V HA 0.210 4.325 4.120 -0.008 0.000 0.294 136 V C 0.848 176.907 176.094 -0.057 0.000 1.022 136 V CA -0.213 62.047 62.300 -0.066 0.000 0.850 136 V CB 1.476 33.259 31.823 -0.066 0.000 0.992 136 V HN 0.207 nan 8.190 nan 0.000 0.426 137 M N 0.644 120.183 119.600 -0.101 0.000 2.414 137 M HA 0.547 5.022 4.480 -0.008 0.000 0.251 137 M C -0.053 176.197 176.300 -0.084 0.000 1.116 137 M CA 0.670 55.916 55.300 -0.089 0.000 1.056 137 M CB 0.662 33.193 32.600 -0.116 0.000 1.388 137 M HN 0.565 nan 8.290 nan 0.000 0.487 138 D N 0.056 120.391 120.400 -0.109 0.000 2.742 138 D HA 0.382 5.017 4.640 -0.008 0.000 0.262 138 D C -1.941 174.382 176.300 0.038 0.000 1.240 138 D CA -0.348 53.616 54.000 -0.059 0.000 0.752 138 D CB 1.402 42.125 40.800 -0.128 0.000 1.290 138 D HN 0.294 nan 8.370 nan 0.000 0.420 139 Y N -0.454 119.888 120.300 0.070 0.000 2.689 139 Y HA 0.747 5.292 4.550 -0.008 0.000 0.333 139 Y C -1.801 174.196 175.900 0.161 0.000 1.208 139 Y CA -0.904 57.266 58.100 0.117 0.000 1.055 139 Y CB 1.244 39.640 38.460 -0.107 0.000 1.304 139 Y HN 0.233 nan 8.280 nan 0.000 0.455 140 Q N 1.122 121.005 119.800 0.138 0.000 2.268 140 Q HA 0.377 4.712 4.340 -0.008 0.000 0.266 140 Q C -2.472 173.521 176.000 -0.012 0.000 1.006 140 Q CA -0.834 54.964 55.803 -0.007 0.000 0.824 140 Q CB 1.467 30.149 28.738 -0.092 0.000 1.306 140 Q HN 0.777 nan 8.270 nan 0.000 0.424 141 W N 3.698 125.071 121.300 0.121 0.000 2.335 141 W HA 0.588 5.243 4.660 -0.008 0.000 0.306 141 W C -0.347 176.191 176.519 0.031 0.000 1.216 141 W CA -0.167 57.234 57.345 0.093 0.000 1.237 141 W CB 0.961 30.490 29.460 0.116 0.000 1.243 141 W HN 0.523 nan 8.180 nan 0.000 0.493 142 C N 2.259 121.701 119.300 0.237 0.000 3.154 142 C HA 0.358 4.813 4.460 -0.008 0.000 0.312 142 C C -0.429 174.637 174.990 0.126 0.000 1.349 142 C CA -0.996 58.091 59.018 0.115 0.000 1.518 142 C CB 1.891 29.636 27.740 0.008 0.000 1.934 142 C HN 0.427 nan 8.230 nan 0.000 0.462 143 D N 1.487 121.935 120.400 0.080 0.000 2.308 143 D HA 0.189 4.824 4.640 -0.008 0.000 0.251 143 D C 0.829 177.156 176.300 0.045 0.000 1.127 143 D CA -0.249 53.800 54.000 0.081 0.000 0.876 143 D CB 1.193 42.025 40.800 0.053 0.000 1.176 143 D HN 0.475 nan 8.370 nan 0.000 0.446 144 L N 3.683 124.968 121.223 0.103 0.000 2.129 144 L HA -0.214 4.121 4.340 -0.008 0.000 0.212 144 L C 1.951 178.789 176.870 -0.053 0.000 1.087 144 L CA 1.942 56.833 54.840 0.085 0.000 0.757 144 L CB -0.431 41.762 42.059 0.224 0.000 0.896 144 L HN 0.489 nan 8.230 nan 0.000 0.434 145 A N -0.786 121.975 122.820 -0.098 0.000 1.902 145 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 145 A C 1.973 179.229 177.584 -0.547 0.000 1.181 145 A CA 1.815 53.675 52.037 -0.294 0.000 0.623 145 A CB -0.734 18.142 19.000 -0.207 0.000 0.818 145 A HN 0.552 nan 8.150 nan 0.000 0.443 146 D N -0.140 120.105 120.400 -0.259 0.000 2.117 146 D HA -0.088 4.546 4.640 -0.008 0.000 0.198 146 D C 2.090 178.304 176.300 -0.144 0.000 0.982 146 D CA 1.431 55.349 54.000 -0.136 0.000 0.828 146 D CB -0.522 40.268 40.800 -0.016 0.000 0.967 146 D HN 0.242 nan 8.370 nan 0.000 0.464 147 V N 1.436 121.254 119.914 -0.160 0.000 2.343 147 V HA -0.211 3.904 4.120 -0.008 0.000 0.247 147 V C 2.685 178.619 176.094 -0.267 0.000 1.051 147 V CA 1.114 63.282 62.300 -0.221 0.000 1.036 147 V CB -0.546 31.165 31.823 -0.186 0.000 0.654 147 V HN 0.181 nan 8.190 nan 0.000 0.451 148 L N -0.652 120.441 121.223 -0.216 0.000 2.046 148 L HA -0.215 4.119 4.340 -0.008 0.000 0.208 148 L C 2.521 179.318 176.870 -0.121 0.000 1.077 148 L CA 1.990 56.718 54.840 -0.188 0.000 0.747 148 L CB -0.891 41.061 42.059 -0.180 0.000 0.896 148 L HN 0.447 nan 8.230 nan 0.000 0.432 149 H N -0.814 118.206 119.070 -0.083 0.000 2.353 149 H HA -0.111 4.441 4.556 -0.008 0.000 0.300 149 H C 2.342 177.625 175.328 -0.075 0.000 1.090 149 H CA 0.735 56.745 56.048 -0.064 0.000 1.327 149 H CB -0.228 29.508 29.762 -0.043 0.000 1.383 149 H HN 0.381 nan 8.280 nan 0.000 0.508 150 G N 0.863 109.678 108.800 0.025 0.000 2.440 150 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.218 150 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.218 150 G C 1.658 176.551 174.900 -0.013 0.000 1.154 150 G CA 0.999 46.115 45.100 0.026 0.000 0.767 150 G HN 0.303 nan 8.290 nan 0.000 0.552 151 I N 0.945 121.367 120.570 -0.247 0.000 2.286 151 I HA -0.129 4.036 4.170 -0.008 0.000 0.248 151 I C 2.106 178.173 176.117 -0.084 0.000 1.115 151 I CA 1.150 62.300 61.300 -0.250 0.000 1.392 151 I CB -0.141 37.655 38.000 -0.340 0.000 1.065 151 I HN 0.052 nan 8.210 nan 0.000 0.418 152 D N 0.799 121.170 120.400 -0.048 0.000 2.183 152 D HA -0.071 4.564 4.640 -0.008 0.000 0.203 152 D C 2.153 178.453 176.300 -0.001 0.000 0.969 152 D CA 1.342 55.336 54.000 -0.010 0.000 0.842 152 D CB 0.003 40.815 40.800 0.019 0.000 0.957 152 D HN 0.348 nan 8.370 nan 0.000 0.484 153 A N 0.086 122.900 122.820 -0.009 0.000 1.878 153 A HA 0.034 4.349 4.320 -0.008 0.000 0.213 153 A C 1.365 178.913 177.584 -0.061 0.000 1.192 153 A CA 1.340 53.371 52.037 -0.009 0.000 0.619 153 A CB -0.079 18.918 19.000 -0.005 0.000 0.837 153 A HN 0.249 nan 8.150 nan 0.000 0.446 154 T N -3.158 111.270 114.554 -0.210 0.000 3.410 154 T HA 0.412 4.757 4.350 -0.008 0.000 0.328 154 T C -2.104 172.162 174.700 -0.723 0.000 1.567 154 T CA -1.230 60.441 62.100 -0.715 0.000 1.626 154 T CB 1.310 69.562 68.868 -1.027 0.000 0.939 154 T HN 0.144 nan 8.240 nan 0.000 0.656 155 P HA -0.101 nan 4.420 nan 0.000 0.218 155 P C 1.681 178.944 177.300 -0.062 0.000 1.148 155 P CA 1.002 64.063 63.100 -0.065 0.000 0.822 155 P CB -0.220 31.496 31.700 0.026 0.000 0.784 156 W N -0.170 121.176 121.300 0.078 0.000 2.611 156 W HA 0.252 4.907 4.660 -0.009 0.000 0.251 156 W C 1.267 177.757 176.519 -0.048 0.000 1.265 156 W CA 0.451 57.814 57.345 0.031 0.000 1.295 156 W CB -1.617 27.859 29.460 0.027 0.000 1.129 156 W HN -0.065 nan 8.180 nan 0.000 0.630 157 A N -0.058 122.475 122.820 -0.479 0.000 2.238 157 A HA 0.282 4.597 4.320 -0.008 0.000 0.208 157 A C -0.069 176.997 177.584 -0.864 0.000 1.177 157 A CA 0.293 51.942 52.037 -0.645 0.000 0.804 157 A CB -0.596 17.727 19.000 -1.128 0.000 0.823 157 A HN 0.143 nan 8.150 nan 0.000 0.482 158 F N -1.031 118.853 119.950 -0.111 0.000 2.631 158 F HA 0.459 4.981 4.527 -0.009 0.000 0.328 158 F C 0.906 176.545 175.800 -0.269 0.000 1.067 158 F CA -0.823 57.085 58.000 -0.154 0.000 0.969 158 F CB 1.173 40.044 39.000 -0.215 0.000 1.332 158 F HN -0.013 nan 8.300 nan 0.000 0.490 159 S N 2.009 117.511 115.700 -0.329 0.000 2.560 159 S HA 0.135 4.600 4.470 -0.008 0.000 0.284 159 S C -1.827 172.267 174.600 -0.843 0.000 1.327 159 S CA -0.847 56.793 58.200 -0.933 0.000 1.055 159 S CB 0.830 62.892 63.200 -1.898 0.000 0.868 159 S HN 0.453 nan 8.310 nan 0.000 0.506 160 P HA -0.115 nan 4.420 nan 0.000 0.215 160 P C 1.342 178.440 177.300 -0.336 0.000 1.153 160 P CA 1.606 64.519 63.100 -0.311 0.000 0.853 160 P CB -0.307 31.356 31.700 -0.062 0.000 0.788 161 W N -0.250 120.774 121.300 -0.460 0.000 2.436 161 W HA 0.071 4.731 4.660 -0.001 0.000 0.284 161 W C 2.425 178.744 176.519 -0.333 0.000 1.225 161 W CA 0.536 57.578 57.345 -0.504 0.000 1.271 161 W CB -1.699 27.287 29.460 -0.790 0.000 1.114 161 W HN -0.180 nan 8.180 nan 0.000 0.559 162 M N 1.238 120.458 119.600 -0.634 0.000 2.108 162 M HA -0.200 4.275 4.480 -0.008 0.000 0.261 162 M C 1.752 177.987 176.300 -0.108 0.000 1.066 162 M CA 2.278 57.403 55.300 -0.293 0.000 1.107 162 M CB -0.474 31.837 32.600 -0.482 0.000 1.356 162 M HN 0.016 nan 8.290 nan 0.000 0.406 163 V N 1.335 121.142 119.914 -0.179 0.000 2.261 163 V HA -0.331 3.784 4.120 -0.008 0.000 0.246 163 V C 2.497 178.562 176.094 -0.048 0.000 1.047 163 V CA 2.325 64.571 62.300 -0.089 0.000 1.015 163 V CB -0.758 31.034 31.823 -0.052 0.000 0.642 163 V HN 0.585 nan 8.190 nan 0.000 0.446 164 M N -0.783 118.791 119.600 -0.043 0.000 2.117 164 M HA -0.259 4.216 4.480 -0.008 0.000 0.262 164 M C 2.348 178.604 176.300 -0.073 0.000 1.065 164 M CA 1.928 57.243 55.300 0.024 0.000 1.114 164 M CB -0.611 32.115 32.600 0.211 0.000 1.361 164 M HN 0.371 nan 8.290 nan 0.000 0.408 165 Q N 0.402 120.038 119.800 -0.274 0.000 2.020 165 Q HA -0.112 4.223 4.340 -0.008 0.000 0.202 165 Q C 2.276 178.202 176.000 -0.123 0.000 0.982 165 Q CA 1.785 57.461 55.803 -0.211 0.000 0.838 165 Q CB -0.343 28.292 28.738 -0.172 0.000 0.899 165 Q HN 0.599 nan 8.270 nan 0.000 0.423 166 A N 0.731 123.499 122.820 -0.087 0.000 2.067 166 A HA -0.132 4.183 4.320 -0.008 0.000 0.219 166 A C 2.096 179.598 177.584 -0.136 0.000 1.158 166 A CA 1.662 53.595 52.037 -0.173 0.000 0.661 166 A CB -0.598 18.373 19.000 -0.048 0.000 0.801 166 A HN 0.513 nan 8.150 nan 0.000 0.452 167 T N -2.421 112.086 114.554 -0.079 0.000 3.107 167 T HA 0.061 4.406 4.350 -0.008 0.000 0.249 167 T C 0.567 175.226 174.700 -0.068 0.000 1.096 167 T CA 0.001 62.066 62.100 -0.059 0.000 1.012 167 T CB -0.549 68.308 68.868 -0.018 0.000 0.977 167 T HN 0.421 nan 8.240 nan 0.000 0.527 168 N N 2.125 120.764 118.700 -0.101 0.000 2.452 168 N HA 0.032 4.767 4.740 -0.008 0.000 0.266 168 N C 1.494 176.867 175.510 -0.230 0.000 1.175 168 N CA -0.208 52.730 53.050 -0.186 0.000 0.945 168 N CB 0.987 39.230 38.487 -0.407 0.000 1.063 168 N HN 0.473 nan 8.380 nan 0.000 0.472 169 R N 4.013 124.409 120.500 -0.174 0.000 2.113 169 R HA -0.230 4.105 4.340 -0.008 0.000 0.244 169 R C 0.660 176.856 176.300 -0.174 0.000 1.142 169 R CA 2.068 58.082 56.100 -0.143 0.000 0.953 169 R CB -0.046 30.192 30.300 -0.104 0.000 0.860 169 R HN 0.543 nan 8.270 nan 0.000 0.438 170 E N 0.664 120.730 120.200 -0.223 0.000 2.046 170 E HA -0.023 4.322 4.350 -0.008 0.000 0.190 170 E C 2.038 178.491 176.600 -0.246 0.000 0.982 170 E CA 1.481 57.752 56.400 -0.216 0.000 0.800 170 E CB -0.358 29.204 29.700 -0.230 0.000 0.756 170 E HN 0.528 nan 8.360 nan 0.000 0.449 171 A N 1.136 123.742 122.820 -0.357 0.000 1.892 171 A HA -0.269 4.046 4.320 -0.008 0.000 0.218 171 A C 2.189 179.596 177.584 -0.296 0.000 1.188 171 A CA 2.013 53.849 52.037 -0.335 0.000 0.631 171 A CB -0.559 18.215 19.000 -0.377 0.000 0.822 171 A HN 0.138 nan 8.150 nan 0.000 0.447 172 R N -0.475 119.861 120.500 -0.274 0.000 2.096 172 R HA -0.145 4.190 4.340 -0.008 0.000 0.235 172 R C 2.323 178.524 176.300 -0.165 0.000 1.127 172 R CA 1.749 57.710 56.100 -0.232 0.000 0.968 172 R CB -0.233 29.958 30.300 -0.183 0.000 0.861 172 R HN 0.526 nan 8.270 nan 0.000 0.440 173 K N 0.302 120.616 120.400 -0.143 0.000 2.026 173 K HA -0.174 4.141 4.320 -0.008 0.000 0.208 173 K C 2.142 178.686 176.600 -0.093 0.000 1.048 173 K CA 1.512 57.736 56.287 -0.105 0.000 0.929 173 K CB -0.008 32.435 32.500 -0.095 0.000 0.713 173 K HN 0.154 nan 8.250 nan 0.000 0.439 174 R N 0.326 120.762 120.500 -0.106 0.000 2.115 174 R HA -0.038 4.296 4.340 -0.008 0.000 0.230 174 R C 2.325 178.619 176.300 -0.010 0.000 1.111 174 R CA 0.899 56.967 56.100 -0.054 0.000 0.976 174 R CB -0.113 30.154 30.300 -0.056 0.000 0.870 174 R HN 0.188 nan 8.270 nan 0.000 0.445 175 L N -0.271 120.894 121.223 -0.097 0.000 2.156 175 L HA -0.093 4.242 4.340 -0.008 0.000 0.208 175 L C 1.957 178.820 176.870 -0.012 0.000 1.095 175 L CA 0.897 55.699 54.840 -0.064 0.000 0.770 175 L CB -0.182 41.757 42.059 -0.201 0.000 0.914 175 L HN 0.101 nan 8.230 nan 0.000 0.439 176 S N 0.076 115.752 115.700 -0.039 0.000 2.500 176 S HA -0.084 4.381 4.470 -0.008 0.000 0.239 176 S C 1.937 176.502 174.600 -0.057 0.000 0.989 176 S CA 0.914 59.093 58.200 -0.035 0.000 0.951 176 S CB -0.133 63.038 63.200 -0.048 0.000 0.759 176 S HN 0.483 nan 8.310 nan 0.000 0.523 177 A N -0.054 122.727 122.820 -0.066 0.000 2.178 177 A HA 0.272 4.587 4.320 -0.008 0.000 0.211 177 A C 0.998 178.407 177.584 -0.292 0.000 1.157 177 A CA 0.285 52.225 52.037 -0.160 0.000 0.780 177 A CB -0.370 18.515 19.000 -0.192 0.000 0.828 177 A HN 0.455 nan 8.150 nan 0.000 0.476 178 F N 1.167 120.827 119.950 -0.483 0.000 2.663 178 F HA 0.164 4.687 4.527 -0.008 0.000 0.299 178 F C 1.282 176.838 175.800 -0.407 0.000 1.143 178 F CA 0.654 58.262 58.000 -0.653 0.000 1.387 178 F CB -0.191 37.858 39.000 -1.585 0.000 1.019 178 F HN 0.214 nan 8.300 nan 0.000 0.523 179 T N 0.000 114.493 114.554 -0.101 0.000 3.816 179 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 179 T CA 0.000 62.106 62.100 0.009 0.000 1.349 179 T CB 0.000 68.914 68.868 0.076 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658