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 1bln_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPVS LSVSLGDQAS IScRSSSTGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE ISNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ ASHAPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATXXX DATA SEQUENCE XXSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 V N 1.274 121.133 119.914 -0.091 0.000 2.509 2 V HA 0.240 4.290 4.120 -0.116 0.000 0.297 2 V C -0.229 175.811 176.094 -0.089 0.000 1.014 2 V CA 0.351 62.565 62.300 -0.143 0.000 1.127 2 V CB -0.654 30.988 31.823 -0.301 0.000 0.925 2 V HN 0.422 nan 8.190 nan 0.000 0.480 3 L N 6.429 127.616 121.223 -0.061 0.000 2.307 3 L HA 0.717 4.987 4.340 -0.116 0.000 0.284 3 L C -0.302 176.554 176.870 -0.024 0.000 1.023 3 L CA -0.769 54.055 54.840 -0.027 0.000 0.810 3 L CB 1.657 43.714 42.059 -0.003 0.000 1.231 3 L HN 0.381 nan 8.230 nan 0.000 0.423 4 M N 3.264 122.856 119.600 -0.014 0.000 2.209 4 M HA 0.409 4.819 4.480 -0.116 0.000 0.355 4 M C -0.111 176.211 176.300 0.037 0.000 1.171 4 M CA -0.229 55.065 55.300 -0.010 0.000 1.069 4 M CB 1.385 33.953 32.600 -0.052 0.000 1.622 4 M HN 0.834 nan 8.290 nan 0.000 0.459 5 T N 1.247 115.833 114.554 0.053 0.000 2.809 5 T HA 0.657 4.937 4.350 -0.116 0.000 0.284 5 T C -0.386 174.376 174.700 0.103 0.000 0.992 5 T CA -0.896 61.248 62.100 0.074 0.000 0.957 5 T CB 1.473 70.379 68.868 0.062 0.000 0.942 5 T HN 0.607 nan 8.240 nan 0.000 0.439 6 Q N 1.834 121.705 119.800 0.119 0.000 2.245 6 Q HA 0.633 4.903 4.340 -0.116 0.000 0.256 6 Q C -0.692 175.389 176.000 0.134 0.000 0.942 6 Q CA -0.789 55.110 55.803 0.161 0.000 0.896 6 Q CB 2.020 30.875 28.738 0.196 0.000 1.272 6 Q HN 0.733 nan 8.270 nan 0.000 0.442 7 T N 3.565 118.203 114.554 0.140 0.000 2.921 7 T HA 0.484 4.764 4.350 -0.116 0.000 0.297 7 T C -2.597 172.162 174.700 0.098 0.000 1.013 7 T CA -1.187 60.974 62.100 0.100 0.000 0.990 7 T CB 1.795 70.710 68.868 0.078 0.000 1.023 7 T HN 0.410 nan 8.240 nan 0.000 0.447 8 P HA 0.320 nan 4.420 nan 0.000 0.283 8 P C 1.207 178.551 177.300 0.074 0.000 1.278 8 P CA -0.690 62.450 63.100 0.065 0.000 0.834 8 P CB 1.197 32.926 31.700 0.048 0.000 1.150 9 V N -1.355 118.595 119.914 0.059 0.000 2.515 9 V HA -0.022 4.028 4.120 -0.116 0.000 0.250 9 V C 0.832 176.955 176.094 0.048 0.000 1.058 9 V CA 1.625 63.957 62.300 0.053 0.000 1.064 9 V CB -1.509 30.337 31.823 0.039 0.000 0.675 9 V HN 0.680 nan 8.190 nan 0.000 0.461 10 S N 0.175 115.901 115.700 0.045 0.000 2.570 10 S HA 0.828 5.228 4.470 -0.116 0.000 0.286 10 S C -1.221 173.411 174.600 0.053 0.000 1.099 10 S CA -0.648 57.580 58.200 0.046 0.000 0.913 10 S CB 2.430 65.646 63.200 0.027 0.000 1.085 10 S HN 0.603 nan 8.310 nan 0.000 0.480 11 L N 1.723 122.985 121.223 0.066 0.000 2.580 11 L HA 0.597 4.868 4.340 -0.116 0.000 0.266 11 L C -0.969 175.947 176.870 0.076 0.000 0.955 11 L CA -0.107 54.770 54.840 0.062 0.000 0.886 11 L CB 2.026 44.121 42.059 0.059 0.000 1.263 11 L HN 0.916 nan 8.230 nan 0.000 0.406 12 S N 3.848 119.591 115.700 0.073 0.000 2.423 12 S HA 0.727 5.128 4.470 -0.116 0.000 0.317 12 S C -0.449 174.197 174.600 0.076 0.000 1.065 12 S CA -0.666 57.592 58.200 0.097 0.000 1.111 12 S CB 1.379 64.648 63.200 0.114 0.000 0.968 12 S HN 0.630 nan 8.310 nan 0.000 0.474 13 V N 2.850 122.805 119.914 0.068 0.000 2.581 13 V HA 0.653 4.703 4.120 -0.116 0.000 0.303 13 V C 0.369 176.482 176.094 0.033 0.000 1.041 13 V CA -0.566 61.758 62.300 0.039 0.000 0.907 13 V CB 1.977 33.810 31.823 0.017 0.000 0.994 13 V HN 1.042 nan 8.190 nan 0.000 0.442 14 S N 4.594 120.304 115.700 0.018 0.000 2.573 14 S HA 0.274 4.674 4.470 -0.116 0.000 0.277 14 S C -0.224 174.371 174.600 -0.009 0.000 1.346 14 S CA -0.319 57.883 58.200 0.004 0.000 1.034 14 S CB 0.586 63.786 63.200 -0.000 0.000 0.879 14 S HN 0.779 nan 8.310 nan 0.000 0.528 15 L N 4.390 125.601 121.223 -0.020 0.000 2.461 15 L HA 0.478 4.749 4.340 -0.116 0.000 0.272 15 L C 1.445 178.299 176.870 -0.027 0.000 1.197 15 L CA 1.733 56.559 54.840 -0.025 0.000 0.836 15 L CB -0.028 42.011 42.059 -0.033 0.000 1.105 15 L HN 1.012 nan 8.230 nan 0.000 0.477 16 G N 2.066 110.846 108.800 -0.032 0.000 2.168 16 G HA2 -0.287 3.603 3.960 -0.116 0.000 0.257 16 G HA3 -0.287 3.603 3.960 -0.116 0.000 0.257 16 G C 0.252 175.126 174.900 -0.043 0.000 0.997 16 G CA 0.532 45.609 45.100 -0.038 0.000 0.708 16 G HN 0.759 nan 8.290 nan 0.000 0.520 17 D N -0.792 119.582 120.400 -0.043 0.000 2.564 17 D HA 0.581 5.151 4.640 -0.116 0.000 0.273 17 D C 0.481 176.742 176.300 -0.065 0.000 1.192 17 D CA -0.355 53.618 54.000 -0.044 0.000 1.080 17 D CB 0.758 41.540 40.800 -0.030 0.000 1.160 17 D HN 0.260 nan 8.370 nan 0.000 0.607 18 Q N -0.419 119.342 119.800 -0.065 0.000 2.306 18 Q HA 0.664 4.934 4.340 -0.116 0.000 0.265 18 Q C -1.762 174.186 176.000 -0.086 0.000 1.022 18 Q CA -0.839 54.911 55.803 -0.089 0.000 0.853 18 Q CB 1.673 30.362 28.738 -0.082 0.000 1.327 18 Q HN 0.409 nan 8.270 nan 0.000 0.449 19 A N 1.923 124.673 122.820 -0.118 0.000 2.475 19 A HA 0.819 5.070 4.320 -0.116 0.000 0.301 19 A C -1.367 176.126 177.584 -0.153 0.000 1.059 19 A CA -0.575 51.394 52.037 -0.113 0.000 0.710 19 A CB 2.239 21.176 19.000 -0.104 0.000 1.288 19 A HN 0.641 nan 8.150 nan 0.000 0.408 20 S N 0.256 115.876 115.700 -0.132 0.000 2.547 20 S HA 0.706 5.107 4.470 -0.116 0.000 0.281 20 S C -1.134 173.384 174.600 -0.136 0.000 1.118 20 S CA -0.313 57.794 58.200 -0.155 0.000 0.947 20 S CB 1.226 64.363 63.200 -0.105 0.000 1.053 20 S HN 0.532 nan 8.310 nan 0.000 0.482 21 I N 2.422 122.872 120.570 -0.200 0.000 2.509 21 I HA 0.501 4.602 4.170 -0.116 0.000 0.293 21 I C 0.199 176.339 176.117 0.039 0.000 1.020 21 I CA -0.253 60.992 61.300 -0.093 0.000 1.088 21 I CB 2.150 40.045 38.000 -0.175 0.000 1.267 21 I HN 0.699 nan 8.210 nan 0.000 0.430 22 S N 3.953 119.755 115.700 0.170 0.000 2.549 22 S HA 0.760 5.160 4.470 -0.116 0.000 0.297 22 S C -0.647 174.167 174.600 0.357 0.000 1.115 22 S CA -0.675 57.669 58.200 0.240 0.000 1.059 22 S CB 1.734 65.014 63.200 0.133 0.000 1.046 22 S HN 0.821 nan 8.310 nan 0.000 0.506 23 c N 4.872 123.702 118.600 0.383 0.000 2.892 23 c HA 0.617 5.117 4.570 -0.116 0.000 0.360 23 c C -0.525 173.733 174.090 0.280 0.000 1.054 23 c CA -0.530 55.974 56.329 0.292 0.000 1.326 23 c CB -0.211 42.422 42.510 0.206 0.000 1.806 23 c HN 1.135 nan 8.230 nan 0.000 0.490 24 R N 3.866 124.479 120.500 0.187 0.000 2.460 24 R HA 0.782 5.052 4.340 -0.116 0.000 0.303 24 R C -0.292 176.081 176.300 0.121 0.000 0.968 24 R CA -0.078 56.128 56.100 0.175 0.000 0.889 24 R CB 1.498 31.863 30.300 0.108 0.000 1.123 24 R HN 0.712 nan 8.270 nan 0.000 0.455 25 S N 1.094 116.876 115.700 0.136 0.000 2.617 25 S HA 0.130 4.530 4.470 -0.116 0.000 0.283 25 S C 0.815 175.430 174.600 0.025 0.000 1.189 25 S CA -0.561 57.667 58.200 0.048 0.000 1.036 25 S CB 1.681 64.897 63.200 0.026 0.000 1.014 25 S HN 0.731 nan 8.310 nan 0.000 0.522 26 S N 0.332 116.021 115.700 -0.018 0.000 2.607 26 S HA 0.213 4.613 4.470 -0.116 0.000 0.224 26 S C 0.276 174.857 174.600 -0.031 0.000 0.969 26 S CA -0.094 58.095 58.200 -0.020 0.000 0.927 26 S CB -0.594 62.589 63.200 -0.029 0.000 0.772 26 S HN 0.793 nan 8.310 nan 0.000 0.533 27 S N -0.334 115.348 115.700 -0.030 0.000 3.895 27 S HA 0.119 4.519 4.470 -0.116 0.000 0.096 27 S C 0.340 174.924 174.600 -0.027 0.000 0.858 27 S CA 0.015 58.202 58.200 -0.022 0.000 0.827 27 S CB -0.369 62.822 63.200 -0.015 0.000 1.078 27 S HN 0.678 nan 8.310 nan 0.000 0.717 28 T N -2.309 112.222 114.554 -0.038 0.000 3.464 28 T HA 0.621 4.901 4.350 -0.116 0.000 0.222 28 T C 1.123 175.799 174.700 -0.040 0.000 0.982 28 T CA 0.526 62.603 62.100 -0.038 0.000 1.132 28 T CB 0.602 69.442 68.868 -0.047 0.000 1.226 28 T HN 1.097 nan 8.240 nan 0.000 0.346 29 G N 2.386 111.147 108.800 -0.065 0.000 4.112 29 G HA2 0.165 4.055 3.960 -0.116 0.000 0.223 29 G HA3 0.165 4.055 3.960 -0.116 0.000 0.223 29 G C -0.489 174.342 174.900 -0.115 0.000 0.883 29 G CA 0.004 45.066 45.100 -0.063 0.000 1.195 29 G HN 0.864 nan 8.290 nan 0.000 0.730 30 N N -0.272 118.302 118.700 -0.210 0.000 2.673 30 N HA 0.265 4.935 4.740 -0.116 0.000 0.265 30 N C -0.627 174.474 175.510 -0.681 0.000 1.709 30 N CA -0.552 52.216 53.050 -0.470 0.000 0.792 30 N CB 0.326 38.556 38.487 -0.429 0.000 1.286 30 N HN -0.075 nan 8.380 nan 0.000 0.506 31 T N 1.620 115.919 114.554 -0.424 0.000 2.729 31 T HA 0.174 4.454 4.350 -0.116 0.000 0.296 31 T C -0.738 173.774 174.700 -0.314 0.000 0.928 31 T CA 0.152 62.072 62.100 -0.299 0.000 1.045 31 T CB -0.019 68.793 68.868 -0.094 0.000 0.902 31 T HN 0.184 nan 8.240 nan 0.000 0.500 32 Y N 3.978 124.226 120.300 -0.086 0.000 2.518 32 Y HA 0.455 4.935 4.550 -0.117 0.000 0.344 32 Y C 0.071 175.811 175.900 -0.267 0.000 0.982 32 Y CA -1.402 56.625 58.100 -0.122 0.000 1.234 32 Y CB 0.433 38.825 38.460 -0.113 0.000 1.114 32 Y HN 0.318 nan 8.280 nan 0.000 0.515 33 L N 5.482 126.649 121.223 -0.093 0.000 2.446 33 L HA 0.482 4.753 4.340 -0.116 0.000 0.268 33 L C -0.934 175.844 176.870 -0.152 0.000 0.975 33 L CA -0.434 54.216 54.840 -0.317 0.000 0.848 33 L CB 1.294 43.020 42.059 -0.555 0.000 1.225 33 L HN 0.653 nan 8.230 nan 0.000 0.410 34 E N 3.543 123.632 120.200 -0.186 0.000 2.263 34 E HA 0.445 4.725 4.350 -0.116 0.000 0.264 34 E C -1.661 174.790 176.600 -0.248 0.000 0.923 34 E CA -0.753 55.585 56.400 -0.103 0.000 0.802 34 E CB 1.853 31.519 29.700 -0.057 0.000 1.228 34 E HN 0.437 nan 8.360 nan 0.000 0.417 35 W N 0.978 122.207 121.300 -0.119 0.000 2.600 35 W HA 0.390 4.980 4.660 -0.116 0.000 0.325 35 W C -1.004 175.443 176.519 -0.121 0.000 1.034 35 W CA -0.416 56.938 57.345 0.015 0.000 1.226 35 W CB 1.154 30.661 29.460 0.077 0.000 1.379 35 W HN 0.465 nan 8.180 nan 0.000 0.466 36 Y N 2.797 123.378 120.300 0.467 0.000 2.549 36 Y HA 0.691 5.169 4.550 -0.119 0.000 0.339 36 Y C -0.536 175.559 175.900 0.325 0.000 1.053 36 Y CA -1.382 56.910 58.100 0.319 0.000 1.105 36 Y CB 1.846 40.462 38.460 0.260 0.000 1.258 36 Y HN 0.188 nan 8.280 nan 0.000 0.478 37 L N 2.316 123.711 121.223 0.286 0.000 2.409 37 L HA 0.496 4.767 4.340 -0.116 0.000 0.272 37 L C -1.197 175.676 176.870 0.005 0.000 0.980 37 L CA -0.509 54.290 54.840 -0.067 0.000 0.826 37 L CB 2.003 43.903 42.059 -0.265 0.000 1.268 37 L HN 0.699 nan 8.230 nan 0.000 0.407 38 Q N 4.356 124.157 119.800 0.001 0.000 2.431 38 Q HA 0.361 4.632 4.340 -0.116 0.000 0.249 38 Q C -0.861 175.121 176.000 -0.031 0.000 1.025 38 Q CA -0.560 55.266 55.803 0.039 0.000 0.835 38 Q CB 0.811 29.645 28.738 0.161 0.000 1.207 38 Q HN 0.640 nan 8.270 nan 0.000 0.490 39 K N 3.955 124.334 120.400 -0.036 0.000 2.355 39 K HA 0.186 4.436 4.320 -0.116 0.000 0.270 39 K C -2.374 174.217 176.600 -0.015 0.000 1.003 39 K CA -1.538 54.729 56.287 -0.033 0.000 0.957 39 K CB 0.404 32.894 32.500 -0.016 0.000 0.939 39 K HN 0.416 nan 8.250 nan 0.000 0.482 40 P HA -0.119 nan 4.420 nan 0.000 0.257 40 P C 0.195 177.492 177.300 -0.005 0.000 1.162 40 P CA 1.134 64.232 63.100 -0.004 0.000 0.762 40 P CB 0.281 31.976 31.700 -0.008 0.000 0.753 41 G N 1.916 110.715 108.800 -0.002 0.000 2.176 41 G HA2 -0.250 3.641 3.960 -0.116 0.000 0.252 41 G HA3 -0.250 3.641 3.960 -0.116 0.000 0.252 41 G C -0.095 174.798 174.900 -0.012 0.000 1.024 41 G CA -0.165 44.931 45.100 -0.006 0.000 0.755 41 G HN 0.578 nan 8.290 nan 0.000 0.507 42 Q N -1.055 118.737 119.800 -0.013 0.000 2.615 42 Q HA 0.634 4.904 4.340 -0.116 0.000 0.298 42 Q C -0.342 175.642 176.000 -0.027 0.000 1.023 42 Q CA -0.744 55.049 55.803 -0.018 0.000 0.768 42 Q CB 1.440 30.171 28.738 -0.011 0.000 1.500 42 Q HN 0.214 nan 8.270 nan 0.000 0.441 43 S N 2.538 118.217 115.700 -0.035 0.000 2.592 43 S HA 0.327 4.727 4.470 -0.116 0.000 0.271 43 S C -2.265 172.308 174.600 -0.045 0.000 1.326 43 S CA -0.847 57.317 58.200 -0.059 0.000 1.024 43 S CB 0.251 63.412 63.200 -0.064 0.000 0.921 43 S HN 0.336 nan 8.310 nan 0.000 0.527 44 P HA 0.198 nan 4.420 nan 0.000 0.276 44 P C -0.641 176.679 177.300 0.034 0.000 1.235 44 P CA -0.369 62.722 63.100 -0.014 0.000 0.772 44 P CB 0.609 32.249 31.700 -0.099 0.000 0.871 45 K N 2.796 123.262 120.400 0.111 0.000 2.123 45 K HA 0.366 4.616 4.320 -0.116 0.000 0.248 45 K C -0.640 176.085 176.600 0.207 0.000 0.969 45 K CA -1.109 55.245 56.287 0.112 0.000 0.882 45 K CB 1.145 33.673 32.500 0.047 0.000 1.080 45 K HN 0.336 nan 8.250 nan 0.000 0.441 46 L N 4.060 125.274 121.223 -0.015 0.000 2.349 46 L HA 0.201 4.471 4.340 -0.116 0.000 0.275 46 L C 0.465 177.210 176.870 -0.209 0.000 1.115 46 L CA 0.475 55.126 54.840 -0.315 0.000 0.820 46 L CB 0.575 42.199 42.059 -0.726 0.000 1.135 46 L HN 0.737 nan 8.230 nan 0.000 0.445 47 L N 4.298 125.441 121.223 -0.134 0.000 2.777 47 L HA 0.347 4.617 4.340 -0.116 0.000 0.172 47 L C -0.245 176.696 176.870 0.118 0.000 1.179 47 L CA -0.248 54.578 54.840 -0.023 0.000 0.859 47 L CB 0.163 42.147 42.059 -0.125 0.000 1.269 47 L HN 0.365 nan 8.230 nan 0.000 0.511 48 I N 0.498 121.150 120.570 0.136 0.000 2.433 48 I HA 0.294 4.395 4.170 -0.116 0.000 0.292 48 I C -0.861 175.384 176.117 0.213 0.000 1.001 48 I CA -0.604 60.809 61.300 0.188 0.000 1.119 48 I CB 1.422 39.549 38.000 0.212 0.000 1.289 48 I HN 0.087 nan 8.210 nan 0.000 0.438 49 Y N 3.031 123.406 120.300 0.126 0.000 2.602 49 Y HA 0.560 5.039 4.550 -0.117 0.000 0.342 49 Y C 0.299 176.288 175.900 0.148 0.000 1.029 49 Y CA -1.723 56.445 58.100 0.112 0.000 1.080 49 Y CB 0.974 39.511 38.460 0.128 0.000 1.284 49 Y HN 0.537 nan 8.280 nan 0.000 0.485 50 K N 3.098 123.654 120.400 0.261 0.000 3.451 50 K HA -0.281 3.969 4.320 -0.116 0.000 0.273 50 K C 0.140 176.757 176.600 0.028 0.000 0.944 50 K CA 1.199 57.567 56.287 0.134 0.000 0.734 50 K CB -1.442 31.147 32.500 0.148 0.000 1.437 50 K HN 0.971 nan 8.250 nan 0.000 0.454 51 I N -3.402 117.218 120.570 0.083 0.000 4.407 51 I HA -0.510 3.591 4.170 -0.116 0.000 0.066 51 I C 1.071 177.288 176.117 0.166 0.000 0.591 51 I CA 2.336 63.740 61.300 0.175 0.000 1.050 51 I CB -1.379 36.741 38.000 0.200 0.000 0.939 51 I HN 0.591 nan 8.210 nan 0.000 0.169 52 S N -0.752 114.967 115.700 0.033 0.000 2.817 52 S HA 0.283 4.684 4.470 -0.116 0.000 0.262 52 S C 0.126 174.664 174.600 -0.102 0.000 1.051 52 S CA -0.601 57.601 58.200 0.002 0.000 1.185 52 S CB 0.109 63.316 63.200 0.010 0.000 1.152 52 S HN 0.392 nan 8.310 nan 0.000 0.653 53 N N 2.526 121.042 118.700 -0.307 0.000 2.530 53 N HA 0.210 4.880 4.740 -0.116 0.000 0.273 53 N C -0.517 174.794 175.510 -0.330 0.000 1.173 53 N CA -0.150 52.591 53.050 -0.515 0.000 0.967 53 N CB 0.971 38.724 38.487 -1.224 0.000 1.109 53 N HN 0.306 nan 8.380 nan 0.000 0.453 54 R N 1.651 122.124 120.500 -0.045 0.000 2.254 54 R HA 0.208 4.478 4.340 -0.116 0.000 0.318 54 R C -0.634 175.894 176.300 0.380 0.000 1.031 54 R CA -0.511 55.687 56.100 0.163 0.000 0.905 54 R CB 0.516 30.894 30.300 0.130 0.000 1.050 54 R HN 0.416 nan 8.270 nan 0.000 0.456 55 F N 2.240 122.357 119.950 0.279 0.000 2.382 55 F HA 0.184 4.640 4.527 -0.117 0.000 0.331 55 F C 0.190 176.066 175.800 0.127 0.000 1.121 55 F CA 0.219 58.362 58.000 0.238 0.000 1.183 55 F CB 1.130 40.221 39.000 0.153 0.000 1.207 55 F HN 0.471 nan 8.300 nan 0.000 0.555 56 S N 2.979 118.293 115.700 -0.643 0.000 2.573 56 S HA 0.309 4.709 4.470 -0.116 0.000 0.297 56 S C 1.024 175.577 174.600 -0.078 0.000 1.280 56 S CA 0.837 58.810 58.200 -0.378 0.000 1.061 56 S CB 0.090 62.964 63.200 -0.544 0.000 0.812 56 S HN 1.293 nan 8.310 nan 0.000 0.500 57 G N 1.582 110.382 108.800 -0.000 0.000 2.498 57 G HA2 -0.306 3.584 3.960 -0.116 0.000 0.229 57 G HA3 -0.306 3.584 3.960 -0.116 0.000 0.229 57 G C 0.229 175.196 174.900 0.111 0.000 1.156 57 G CA -0.057 45.084 45.100 0.067 0.000 0.680 57 G HN 0.932 nan 8.290 nan 0.000 0.512 58 V N 4.072 124.074 119.914 0.147 0.000 2.486 58 V HA 0.245 4.296 4.120 -0.116 0.000 0.290 58 V C -1.066 175.151 176.094 0.205 0.000 0.991 58 V CA -0.025 62.369 62.300 0.157 0.000 1.142 58 V CB 0.239 32.146 31.823 0.141 0.000 0.926 58 V HN 0.331 nan 8.190 nan 0.000 0.472 59 P HA -0.051 nan 4.420 nan 0.000 0.264 59 P C 1.012 178.451 177.300 0.231 0.000 1.179 59 P CA 0.125 63.367 63.100 0.237 0.000 0.763 59 P CB 0.413 32.273 31.700 0.265 0.000 0.806 60 D N 2.758 123.230 120.400 0.120 0.000 2.228 60 D HA -0.201 4.369 4.640 -0.116 0.000 0.203 60 D C 1.518 177.840 176.300 0.037 0.000 0.988 60 D CA 0.991 55.037 54.000 0.077 0.000 0.864 60 D CB 0.259 41.082 40.800 0.038 0.000 0.928 60 D HN 0.438 nan 8.370 nan 0.000 0.469 61 R N -0.779 119.707 120.500 -0.024 0.000 2.357 61 R HA -0.037 4.233 4.340 -0.116 0.000 0.202 61 R C 0.213 176.331 176.300 -0.304 0.000 1.047 61 R CA 0.297 56.288 56.100 -0.181 0.000 1.034 61 R CB -0.475 29.658 30.300 -0.278 0.000 0.875 61 R HN -0.018 nan 8.270 nan 0.000 0.473 62 F N 2.089 122.027 119.950 -0.020 0.000 2.391 62 F HA 0.277 4.730 4.527 -0.124 0.000 0.359 62 F C 0.074 175.842 175.800 -0.054 0.000 1.122 62 F CA -0.586 57.388 58.000 -0.044 0.000 1.120 62 F CB 1.608 40.608 39.000 0.000 0.000 1.142 62 F HN 0.043 nan 8.300 nan 0.000 0.483 63 S N 1.787 117.519 115.700 0.053 0.000 2.647 63 S HA 0.759 5.159 4.470 -0.116 0.000 0.300 63 S C -0.353 174.220 174.600 -0.045 0.000 1.129 63 S CA -0.897 57.305 58.200 0.004 0.000 1.029 63 S CB 1.499 64.679 63.200 -0.033 0.000 1.007 63 S HN 0.825 nan 8.310 nan 0.000 0.484 64 G N 1.495 110.286 108.800 -0.016 0.000 2.356 64 G HA2 0.482 4.373 3.960 -0.116 0.000 0.312 64 G HA3 0.482 4.373 3.960 -0.116 0.000 0.312 64 G C 0.319 175.239 174.900 0.032 0.000 1.096 64 G CA -0.660 44.433 45.100 -0.012 0.000 0.950 64 G HN 0.679 nan 8.290 nan 0.000 0.428 65 S N 1.682 117.391 115.700 0.014 0.000 2.387 65 S HA 0.316 4.717 4.470 -0.116 0.000 0.221 65 S C 2.023 176.646 174.600 0.039 0.000 1.041 65 S CA 0.759 58.965 58.200 0.010 0.000 0.959 65 S CB -0.485 62.698 63.200 -0.029 0.000 0.843 65 S HN 1.565 nan 8.310 nan 0.000 0.488 66 G N 1.450 110.299 108.800 0.083 0.000 2.583 66 G HA2 -0.246 3.644 3.960 -0.116 0.000 0.292 66 G HA3 -0.246 3.644 3.960 -0.116 0.000 0.292 66 G C -0.063 174.663 174.900 -0.290 0.000 1.203 66 G CA -0.182 44.912 45.100 -0.011 0.000 0.987 66 G HN 1.388 nan 8.290 nan 0.000 0.554 67 S N -1.270 114.167 115.700 -0.438 0.000 3.223 67 S HA 0.375 4.775 4.470 -0.116 0.000 0.856 67 S C 1.994 176.359 174.600 -0.392 0.000 1.079 67 S CA 1.380 59.382 58.200 -0.330 0.000 1.166 67 S CB -0.997 62.108 63.200 -0.158 0.000 0.818 67 S HN 3.108 nan 8.310 nan 0.000 0.256 68 G N 2.448 111.094 108.800 -0.257 0.000 2.536 68 G HA2 -0.277 3.613 3.960 -0.116 0.000 0.280 68 G HA3 -0.277 3.613 3.960 -0.116 0.000 0.280 68 G C 0.560 175.319 174.900 -0.235 0.000 1.152 68 G CA 1.170 46.158 45.100 -0.187 0.000 0.970 68 G HN 1.774 nan 8.290 nan 0.000 0.549 69 T N 1.044 115.485 114.554 -0.187 0.000 3.004 69 T HA 0.310 4.590 4.350 -0.116 0.000 0.266 69 T C -0.142 174.510 174.700 -0.080 0.000 0.986 69 T CA 0.593 62.647 62.100 -0.077 0.000 0.902 69 T CB 0.392 69.268 68.868 0.014 0.000 1.118 69 T HN 0.532 nan 8.240 nan 0.000 0.522 70 D N 2.055 122.331 120.400 -0.205 0.000 2.454 70 D HA 0.293 4.863 4.640 -0.116 0.000 0.225 70 D C -1.033 175.154 176.300 -0.188 0.000 1.081 70 D CA -0.286 53.669 54.000 -0.075 0.000 0.864 70 D CB 0.837 41.620 40.800 -0.027 0.000 1.040 70 D HN 0.186 nan 8.370 nan 0.000 0.517 71 F N 1.143 121.180 119.950 0.145 0.000 2.420 71 F HA 0.209 4.666 4.527 -0.118 0.000 0.352 71 F C 1.180 177.198 175.800 0.363 0.000 1.108 71 F CA -0.081 58.064 58.000 0.241 0.000 1.162 71 F CB 1.261 40.408 39.000 0.245 0.000 1.118 71 F HN -0.071 nan 8.300 nan 0.000 0.510 72 T N 5.078 119.824 114.554 0.320 0.000 2.841 72 T HA 0.444 4.724 4.350 -0.116 0.000 0.285 72 T C -1.009 173.589 174.700 -0.170 0.000 0.991 72 T CA -0.545 61.618 62.100 0.106 0.000 0.966 72 T CB 1.479 70.353 68.868 0.009 0.000 0.962 72 T HN 0.322 nan 8.240 nan 0.000 0.438 73 L N 3.067 123.912 121.223 -0.630 0.000 2.334 73 L HA 0.646 4.916 4.340 -0.116 0.000 0.277 73 L C -0.121 176.473 176.870 -0.460 0.000 1.075 73 L CA -0.204 54.135 54.840 -0.835 0.000 0.804 73 L CB 0.802 41.916 42.059 -1.576 0.000 1.174 73 L HN 0.548 nan 8.230 nan 0.000 0.438 74 K N 6.230 126.445 120.400 -0.309 0.000 2.502 74 K HA 0.461 4.711 4.320 -0.116 0.000 0.254 74 K C -1.566 174.875 176.600 -0.265 0.000 0.947 74 K CA -0.477 55.667 56.287 -0.238 0.000 0.834 74 K CB 0.829 33.230 32.500 -0.166 0.000 1.112 74 K HN 0.701 nan 8.250 nan 0.000 0.427 75 I N 3.912 124.290 120.570 -0.320 0.000 2.306 75 I HA 0.107 4.207 4.170 -0.116 0.000 0.288 75 I C 0.889 176.818 176.117 -0.313 0.000 1.036 75 I CA -0.391 60.632 61.300 -0.462 0.000 1.221 75 I CB 1.678 39.428 38.000 -0.415 0.000 1.385 75 I HN 0.615 nan 8.210 nan 0.000 0.472 76 S N 4.907 120.427 115.700 -0.300 0.000 2.377 76 S HA 0.090 4.490 4.470 -0.116 0.000 0.223 76 S C 0.982 175.485 174.600 -0.162 0.000 1.030 76 S CA 0.754 58.839 58.200 -0.191 0.000 0.970 76 S CB 0.066 63.173 63.200 -0.154 0.000 0.830 76 S HN 0.540 nan 8.310 nan 0.000 0.473 77 R N 2.209 122.597 120.500 -0.188 0.000 2.860 77 R HA 0.382 4.652 4.340 -0.116 0.000 0.282 77 R C -1.062 175.158 176.300 -0.133 0.000 1.408 77 R CA -0.300 55.722 56.100 -0.130 0.000 1.636 77 R CB -0.377 29.862 30.300 -0.101 0.000 1.187 77 R HN 0.092 nan 8.270 nan 0.000 0.611 78 V N 2.233 122.076 119.914 -0.120 0.000 2.584 78 V HA -0.106 3.944 4.120 -0.116 0.000 0.303 78 V C 0.924 176.995 176.094 -0.039 0.000 1.035 78 V CA 0.917 63.168 62.300 -0.081 0.000 1.172 78 V CB 0.017 31.810 31.823 -0.050 0.000 0.896 78 V HN 0.476 nan 8.190 nan 0.000 0.486 79 E N 2.720 122.915 120.200 -0.008 0.000 2.320 79 E HA 0.616 4.896 4.350 -0.116 0.000 0.264 79 E C 0.927 177.544 176.600 0.028 0.000 0.923 79 E CA -0.361 56.044 56.400 0.009 0.000 0.796 79 E CB 1.822 31.535 29.700 0.021 0.000 1.262 79 E HN 0.588 nan 8.360 nan 0.000 0.428 80 A N 1.210 124.038 122.820 0.013 0.000 1.978 80 A HA -0.186 4.064 4.320 -0.116 0.000 0.220 80 A C 1.555 179.154 177.584 0.026 0.000 1.170 80 A CA 1.389 53.430 52.037 0.007 0.000 0.636 80 A CB -0.230 18.762 19.000 -0.014 0.000 0.810 80 A HN 0.518 nan 8.150 nan 0.000 0.448 81 E N 0.273 120.498 120.200 0.042 0.000 2.512 81 E HA -0.061 4.219 4.350 -0.116 0.000 0.195 81 E C -0.076 176.586 176.600 0.103 0.000 1.083 81 E CA 0.351 56.787 56.400 0.059 0.000 0.873 81 E CB -0.086 29.650 29.700 0.061 0.000 0.897 81 E HN 0.557 nan 8.360 nan 0.000 0.514 82 D N 0.028 120.505 120.400 0.129 0.000 2.395 82 D HA 0.051 4.621 4.640 -0.116 0.000 0.213 82 D C 0.531 176.950 176.300 0.199 0.000 1.110 82 D CA -0.159 53.977 54.000 0.228 0.000 0.835 82 D CB 0.091 41.056 40.800 0.274 0.000 0.965 82 D HN 0.131 nan 8.370 nan 0.000 0.505 83 L N -0.784 120.502 121.223 0.104 0.000 2.331 83 L HA 0.723 4.993 4.340 -0.116 0.000 0.278 83 L C 0.533 177.411 176.870 0.014 0.000 1.106 83 L CA 0.180 55.066 54.840 0.076 0.000 0.824 83 L CB 1.379 43.462 42.059 0.041 0.000 1.142 83 L HN -0.014 nan 8.230 nan 0.000 0.443 84 G N 2.076 110.863 108.800 -0.021 0.000 2.356 84 G HA2 0.443 4.334 3.960 -0.116 0.000 0.281 84 G HA3 0.443 4.334 3.960 -0.116 0.000 0.281 84 G C -1.766 173.038 174.900 -0.160 0.000 1.246 84 G CA -0.250 44.783 45.100 -0.112 0.000 0.889 84 G HN 0.622 nan 8.290 nan 0.000 0.486 85 V N 0.688 120.448 119.914 -0.256 0.000 2.487 85 V HA 0.568 4.618 4.120 -0.116 0.000 0.298 85 V C -1.323 174.505 176.094 -0.444 0.000 1.028 85 V CA -0.648 61.464 62.300 -0.313 0.000 0.860 85 V CB 1.221 32.827 31.823 -0.361 0.000 0.991 85 V HN 0.576 nan 8.190 nan 0.000 0.427 86 Y N 4.256 124.483 120.300 -0.121 0.000 2.330 86 Y HA 0.653 5.128 4.550 -0.124 0.000 0.336 86 Y C -0.474 175.471 175.900 0.074 0.000 1.036 86 Y CA -0.454 57.722 58.100 0.126 0.000 1.125 86 Y CB 1.334 39.959 38.460 0.276 0.000 1.194 86 Y HN 0.549 nan 8.280 nan 0.000 0.469 87 Y N 1.544 122.144 120.300 0.500 0.000 2.391 87 Y HA 0.478 4.961 4.550 -0.112 0.000 0.341 87 Y C -0.286 175.748 175.900 0.224 0.000 0.965 87 Y CA -1.696 56.619 58.100 0.358 0.000 1.067 87 Y CB 1.180 39.851 38.460 0.352 0.000 1.199 87 Y HN 0.663 nan 8.280 nan 0.000 0.450 88 c N 1.977 120.559 118.600 -0.029 0.000 2.347 88 c HA 0.734 5.234 4.570 -0.116 0.000 0.353 88 c C -0.408 173.568 174.090 -0.190 0.000 1.273 88 c CA -1.107 54.858 56.329 -0.607 0.000 1.861 88 c CB -0.961 40.809 42.510 -1.235 0.000 2.420 88 c HN 0.731 nan 8.230 nan 0.000 0.542 89 F N 3.546 123.270 119.950 -0.376 0.000 2.480 89 F HA 0.563 5.020 4.527 -0.117 0.000 0.329 89 F C -0.229 175.298 175.800 -0.454 0.000 1.091 89 F CA -0.536 57.113 58.000 -0.585 0.000 0.972 89 F CB 1.278 39.868 39.000 -0.682 0.000 1.150 89 F HN 0.792 nan 8.300 nan 0.000 0.467 90 Q N 4.416 123.465 119.800 -1.252 0.000 2.309 90 Q HA 0.690 4.961 4.340 -0.116 0.000 0.264 90 Q C -1.241 173.960 176.000 -1.330 0.000 1.008 90 Q CA -0.217 54.990 55.803 -0.994 0.000 0.853 90 Q CB 1.964 30.369 28.738 -0.554 0.000 1.314 90 Q HN 0.970 nan 8.270 nan 0.000 0.448 91 A N 2.179 124.552 122.820 -0.745 0.000 2.701 91 A HA 0.071 4.322 4.320 -0.116 0.000 0.241 91 A C 0.951 178.490 177.584 -0.075 0.000 1.231 91 A CA 0.523 52.297 52.037 -0.438 0.000 1.003 91 A CB 0.052 18.839 19.000 -0.355 0.000 1.281 91 A HN 0.701 nan 8.150 nan 0.000 0.600 92 S N -0.568 115.107 115.700 -0.041 0.000 2.607 92 S HA 0.126 4.527 4.470 -0.116 0.000 0.224 92 S C 0.231 174.733 174.600 -0.163 0.000 0.969 92 S CA 0.298 58.484 58.200 -0.024 0.000 0.927 92 S CB -0.480 62.691 63.200 -0.049 0.000 0.772 92 S HN 0.531 nan 8.310 nan 0.000 0.533 93 H N -0.466 118.557 119.070 -0.077 0.000 2.667 93 H HA 0.701 5.187 4.556 -0.116 0.000 0.353 93 H C 1.045 176.346 175.328 -0.044 0.000 1.072 93 H CA -0.096 55.920 56.048 -0.054 0.000 1.214 93 H CB 1.660 31.384 29.762 -0.064 0.000 1.600 93 H HN 0.100 nan 8.280 nan 0.000 0.527 94 A N 4.794 127.647 122.820 0.056 0.000 1.909 94 A HA -0.138 4.112 4.320 -0.116 0.000 0.221 94 A C -0.932 176.684 177.584 0.052 0.000 1.223 94 A CA 1.427 53.490 52.037 0.042 0.000 0.658 94 A CB -1.612 17.408 19.000 0.034 0.000 0.831 94 A HN 0.606 nan 8.150 nan 0.000 0.462 95 P HA 0.275 nan 4.420 nan 0.000 0.263 95 P C -0.875 176.452 177.300 0.045 0.000 1.601 95 P CA -0.268 62.863 63.100 0.051 0.000 1.161 95 P CB -0.130 31.594 31.700 0.040 0.000 1.730 96 R N 1.863 122.405 120.500 0.070 0.000 2.458 96 R HA 0.229 4.500 4.340 -0.116 0.000 0.303 96 R C 1.211 177.593 176.300 0.138 0.000 1.013 96 R CA 0.649 56.798 56.100 0.082 0.000 1.026 96 R CB -0.426 30.052 30.300 0.295 0.000 0.948 96 R HN 0.440 nan 8.270 nan 0.000 0.417 97 T N -0.760 113.802 114.554 0.014 0.000 2.930 97 T HA 0.703 4.983 4.350 -0.116 0.000 0.290 97 T C -0.446 174.295 174.700 0.069 0.000 1.052 97 T CA -0.751 61.411 62.100 0.104 0.000 1.017 97 T CB 1.150 70.039 68.868 0.035 0.000 1.137 97 T HN 0.211 nan 8.240 nan 0.000 0.511 98 F N -0.429 119.595 119.950 0.124 0.000 2.579 98 F HA 0.717 5.174 4.527 -0.117 0.000 0.324 98 F C 1.063 176.914 175.800 0.085 0.000 1.058 98 F CA -0.539 57.543 58.000 0.138 0.000 0.944 98 F CB 1.990 41.033 39.000 0.073 0.000 1.245 98 F HN 1.020 nan 8.300 nan 0.000 0.477 99 G N -0.057 108.928 108.800 0.308 0.000 2.528 99 G HA2 0.408 4.299 3.960 -0.116 0.000 0.289 99 G HA3 0.408 4.299 3.960 -0.116 0.000 0.289 99 G C 0.867 175.947 174.900 0.301 0.000 1.192 99 G CA -0.197 45.032 45.100 0.215 0.000 0.921 99 G HN 0.894 nan 8.290 nan 0.000 0.512 100 G N -0.864 108.065 108.800 0.215 0.000 2.421 100 G HA2 0.411 4.302 3.960 -0.116 0.000 0.216 100 G HA3 0.411 4.302 3.960 -0.116 0.000 0.216 100 G C 0.930 175.971 174.900 0.236 0.000 1.171 100 G CA 1.228 46.451 45.100 0.206 0.000 0.775 100 G HN 1.993 nan 8.290 nan 0.000 0.543 101 G N -3.064 105.822 108.800 0.142 0.000 2.335 101 G HA2 0.389 4.280 3.960 -0.116 0.000 0.592 101 G HA3 0.389 4.280 3.960 -0.116 0.000 0.592 101 G C -0.936 173.958 174.900 -0.010 0.000 1.442 101 G CA -0.217 44.825 45.100 -0.096 0.000 0.976 101 G HN 0.625 nan 8.290 nan 0.000 0.652 102 T N 0.853 115.396 114.554 -0.017 0.000 2.985 102 T HA 0.482 4.762 4.350 -0.116 0.000 0.315 102 T C -0.189 174.562 174.700 0.085 0.000 1.001 102 T CA -0.604 61.551 62.100 0.091 0.000 1.016 102 T CB 1.519 70.506 68.868 0.198 0.000 0.993 102 T HN 0.708 nan 8.240 nan 0.000 0.454 103 K N 3.447 123.876 120.400 0.049 0.000 2.312 103 K HA 0.482 4.732 4.320 -0.116 0.000 0.287 103 K C -0.545 176.120 176.600 0.109 0.000 1.062 103 K CA -0.739 55.580 56.287 0.053 0.000 0.934 103 K CB 0.216 32.736 32.500 0.035 0.000 1.027 103 K HN 0.419 nan 8.250 nan 0.000 0.478 104 L N 3.960 125.272 121.223 0.149 0.000 2.350 104 L HA 0.337 4.607 4.340 -0.116 0.000 0.275 104 L C -0.765 176.186 176.870 0.135 0.000 1.099 104 L CA 0.534 55.475 54.840 0.167 0.000 0.808 104 L CB 0.815 43.027 42.059 0.255 0.000 1.149 104 L HN 0.761 nan 8.230 nan 0.000 0.442 105 E N 5.388 125.668 120.200 0.134 0.000 2.246 105 E HA 0.380 4.660 4.350 -0.116 0.000 0.266 105 E C -1.161 175.527 176.600 0.148 0.000 0.880 105 E CA -0.725 55.773 56.400 0.164 0.000 0.762 105 E CB 1.980 31.797 29.700 0.195 0.000 1.180 105 E HN 0.341 nan 8.360 nan 0.000 0.416 106 I N 3.192 123.841 120.570 0.131 0.000 2.337 106 I HA 0.137 4.237 4.170 -0.116 0.000 0.291 106 I C 0.477 176.645 176.117 0.085 0.000 1.046 106 I CA -0.306 61.039 61.300 0.074 0.000 1.324 106 I CB 0.264 38.273 38.000 0.014 0.000 1.409 106 I HN 0.379 nan 8.210 nan 0.000 0.494 107 K N 7.481 127.929 120.400 0.080 0.000 2.326 107 K HA 0.368 4.618 4.320 -0.116 0.000 0.275 107 K C 0.286 176.789 176.600 -0.162 0.000 1.018 107 K CA -0.258 56.078 56.287 0.082 0.000 0.962 107 K CB 1.199 33.766 32.500 0.111 0.000 0.953 107 K HN 0.670 nan 8.250 nan 0.000 0.475 108 R N -0.039 120.188 120.500 -0.456 0.000 2.844 108 R HA 0.607 4.877 4.340 -0.116 0.000 0.264 108 R C -1.335 174.773 176.300 -0.320 0.000 1.077 108 R CA -1.047 54.786 56.100 -0.446 0.000 0.953 108 R CB 0.744 30.691 30.300 -0.589 0.000 1.272 108 R HN 0.497 nan 8.270 nan 0.000 0.447 109 A N 0.810 123.529 122.820 -0.168 0.000 2.386 109 A HA 0.226 4.476 4.320 -0.116 0.000 0.248 109 A C -0.390 177.241 177.584 0.077 0.000 1.082 109 A CA -0.392 51.636 52.037 -0.014 0.000 0.789 109 A CB 0.008 19.006 19.000 -0.002 0.000 1.025 109 A HN 0.682 nan 8.150 nan 0.000 0.490 110 D N 0.382 120.897 120.400 0.193 0.000 2.423 110 D HA 0.383 4.953 4.640 -0.116 0.000 0.238 110 D C 0.051 176.478 176.300 0.211 0.000 1.142 110 D CA 1.321 55.491 54.000 0.283 0.000 0.884 110 D CB 0.937 41.856 40.800 0.199 0.000 1.199 110 D HN 0.686 nan 8.370 nan 0.000 0.438 111 A N 0.982 123.965 122.820 0.272 0.000 2.408 111 A HA 0.606 4.856 4.320 -0.116 0.000 0.295 111 A C -0.450 177.285 177.584 0.252 0.000 1.040 111 A CA -0.705 51.463 52.037 0.218 0.000 0.707 111 A CB 1.579 20.703 19.000 0.207 0.000 1.235 111 A HN 0.560 nan 8.150 nan 0.000 0.418 112 A N 3.837 126.762 122.820 0.175 0.000 2.340 112 A HA 0.769 5.019 4.320 -0.116 0.000 0.268 112 A C -2.260 175.437 177.584 0.189 0.000 1.100 112 A CA -1.375 50.750 52.037 0.147 0.000 0.803 112 A CB -0.168 18.881 19.000 0.081 0.000 1.043 112 A HN 0.612 nan 8.150 nan 0.000 0.488 113 P HA 0.202 nan 4.420 nan 0.000 0.278 113 P C -0.530 176.849 177.300 0.132 0.000 1.238 113 P CA -0.042 63.191 63.100 0.222 0.000 0.794 113 P CB 0.806 32.561 31.700 0.092 0.000 0.955 114 T N 2.162 116.809 114.554 0.155 0.000 2.997 114 T HA 0.229 4.510 4.350 -0.116 0.000 0.311 114 T C 0.381 175.153 174.700 0.120 0.000 1.079 114 T CA -0.246 61.921 62.100 0.112 0.000 0.982 114 T CB -0.416 68.518 68.868 0.111 0.000 1.032 114 T HN 0.091 nan 8.240 nan 0.000 0.581 115 V N 3.359 123.314 119.914 0.068 0.000 2.686 115 V HA 0.452 4.503 4.120 -0.116 0.000 0.295 115 V C 0.442 176.556 176.094 0.033 0.000 1.055 115 V CA -0.290 62.038 62.300 0.046 0.000 1.050 115 V CB 1.313 33.116 31.823 -0.034 0.000 0.984 115 V HN 0.825 nan 8.190 nan 0.000 0.482 116 S N 4.337 120.065 115.700 0.047 0.000 2.614 116 S HA 0.568 4.968 4.470 -0.116 0.000 0.275 116 S C -0.703 173.791 174.600 -0.176 0.000 1.161 116 S CA -0.400 57.754 58.200 -0.077 0.000 0.969 116 S CB 1.692 64.903 63.200 0.018 0.000 1.059 116 S HN 0.680 nan 8.310 nan 0.000 0.482 117 I N 2.896 123.288 120.570 -0.298 0.000 2.525 117 I HA 0.690 4.790 4.170 -0.116 0.000 0.301 117 I C -1.784 174.082 176.117 -0.418 0.000 0.992 117 I CA -0.982 60.240 61.300 -0.131 0.000 1.162 117 I CB 0.814 38.876 38.000 0.103 0.000 1.332 117 I HN 0.563 nan 8.210 nan 0.000 0.458 118 F N 7.186 127.126 119.950 -0.017 0.000 2.539 118 F HA 0.525 4.981 4.527 -0.119 0.000 0.318 118 F C -2.235 173.414 175.800 -0.251 0.000 1.135 118 F CA -2.069 55.833 58.000 -0.163 0.000 0.915 118 F CB 1.631 40.512 39.000 -0.199 0.000 1.176 118 F HN 0.264 nan 8.300 nan 0.000 0.440 119 P HA 0.211 nan 4.420 nan 0.000 0.276 119 P C -2.645 174.480 177.300 -0.292 0.000 1.244 119 P CA -1.470 61.234 63.100 -0.661 0.000 0.801 119 P CB 0.514 31.534 31.700 -1.134 0.000 1.006 120 P HA -0.000 nan 4.420 nan 0.000 0.269 120 P C 0.068 177.245 177.300 -0.206 0.000 1.215 120 P CA 0.181 63.107 63.100 -0.290 0.000 0.780 120 P CB 0.263 31.673 31.700 -0.484 0.000 0.898 121 S N 0.582 116.189 115.700 -0.156 0.000 2.603 121 S HA 0.144 4.544 4.470 -0.116 0.000 0.268 121 S C 1.442 175.986 174.600 -0.094 0.000 1.317 121 S CA -0.505 57.632 58.200 -0.105 0.000 1.012 121 S CB 0.329 63.479 63.200 -0.084 0.000 0.926 121 S HN 0.432 nan 8.310 nan 0.000 0.539 122 S N 1.563 117.227 115.700 -0.060 0.000 2.368 122 S HA -0.159 4.242 4.470 -0.116 0.000 0.225 122 S C 1.696 176.271 174.600 -0.042 0.000 1.030 122 S CA 1.652 59.827 58.200 -0.041 0.000 0.999 122 S CB -0.606 62.581 63.200 -0.022 0.000 0.844 122 S HN 0.851 nan 8.310 nan 0.000 0.459 123 E N 1.417 121.591 120.200 -0.043 0.000 2.070 123 E HA -0.246 4.035 4.350 -0.116 0.000 0.197 123 E C 2.238 178.809 176.600 -0.049 0.000 1.004 123 E CA 1.422 57.798 56.400 -0.040 0.000 0.805 123 E CB -0.236 29.441 29.700 -0.038 0.000 0.744 123 E HN 0.573 nan 8.360 nan 0.000 0.451 124 Q N 0.447 120.206 119.800 -0.069 0.000 2.084 124 Q HA -0.163 4.108 4.340 -0.116 0.000 0.202 124 Q C 2.184 178.134 176.000 -0.083 0.000 0.978 124 Q CA 1.102 56.856 55.803 -0.082 0.000 0.844 124 Q CB -0.064 28.606 28.738 -0.113 0.000 0.898 124 Q HN 0.310 nan 8.270 nan 0.000 0.426 125 L N 0.115 121.284 121.223 -0.091 0.000 2.127 125 L HA -0.186 4.084 4.340 -0.116 0.000 0.211 125 L C 2.375 179.227 176.870 -0.031 0.000 1.089 125 L CA 1.531 56.330 54.840 -0.070 0.000 0.757 125 L CB -0.530 41.497 42.059 -0.054 0.000 0.899 125 L HN 0.299 nan 8.230 nan 0.000 0.434 126 T N -1.664 112.873 114.554 -0.027 0.000 2.867 126 T HA -0.123 4.157 4.350 -0.116 0.000 0.268 126 T C 1.851 176.541 174.700 -0.016 0.000 1.057 126 T CA 1.416 63.507 62.100 -0.015 0.000 1.136 126 T CB -0.091 68.768 68.868 -0.015 0.000 0.874 126 T HN 0.225 nan 8.240 nan 0.000 0.466 127 S N 0.083 115.767 115.700 -0.026 0.000 2.593 127 S HA 0.379 4.779 4.470 -0.116 0.000 0.217 127 S C 1.613 176.200 174.600 -0.022 0.000 0.966 127 S CA 0.372 58.558 58.200 -0.023 0.000 0.914 127 S CB -0.025 63.158 63.200 -0.029 0.000 0.776 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 G N 0.812 109.600 108.800 -0.020 0.000 2.132 128 G HA2 -0.086 3.804 3.960 -0.116 0.000 0.228 128 G HA3 -0.086 3.804 3.960 -0.116 0.000 0.228 128 G C 0.099 174.984 174.900 -0.025 0.000 1.000 128 G CA -0.287 44.805 45.100 -0.013 0.000 0.693 128 G HN 0.843 nan 8.290 nan 0.000 0.515 129 G N -1.396 107.373 108.800 -0.052 0.000 2.574 129 G HA2 0.937 4.827 3.960 -0.116 0.000 0.299 129 G HA3 0.937 4.827 3.960 -0.116 0.000 0.299 129 G C -0.576 174.238 174.900 -0.144 0.000 1.298 129 G CA -0.075 44.978 45.100 -0.077 0.000 0.952 129 G HN 1.734 nan 8.290 nan 0.000 0.477 130 A N 0.587 123.296 122.820 -0.185 0.000 2.599 130 A HA 0.701 4.951 4.320 -0.116 0.000 0.281 130 A C -0.382 177.019 177.584 -0.305 0.000 1.137 130 A CA -0.411 51.417 52.037 -0.349 0.000 0.767 130 A CB 1.114 19.782 19.000 -0.552 0.000 1.266 130 A HN 0.702 nan 8.150 nan 0.000 0.420 131 S N 1.146 116.682 115.700 -0.274 0.000 2.433 131 S HA 0.515 4.915 4.470 -0.116 0.000 0.310 131 S C -0.106 174.348 174.600 -0.243 0.000 1.097 131 S CA -0.377 57.683 58.200 -0.234 0.000 1.103 131 S CB 1.152 64.253 63.200 -0.166 0.000 0.992 131 S HN 0.601 nan 8.310 nan 0.000 0.469 132 V N 4.909 124.659 119.914 -0.273 0.000 2.370 132 V HA 0.418 4.468 4.120 -0.116 0.000 0.279 132 V C -0.046 175.999 176.094 -0.082 0.000 1.029 132 V CA -0.599 61.607 62.300 -0.157 0.000 0.870 132 V CB 1.269 33.001 31.823 -0.152 0.000 0.984 132 V HN 0.613 nan 8.190 nan 0.000 0.451 133 V N 4.156 124.107 119.914 0.063 0.000 2.547 133 V HA 0.492 4.542 4.120 -0.116 0.000 0.299 133 V C -0.139 176.061 176.094 0.176 0.000 1.040 133 V CA -0.452 61.876 62.300 0.047 0.000 0.913 133 V CB 1.817 33.507 31.823 -0.222 0.000 0.992 133 V HN 1.003 nan 8.190 nan 0.000 0.449 134 c N 5.998 124.697 118.600 0.166 0.000 2.482 134 c HA 0.755 5.255 4.570 -0.116 0.000 0.317 134 c C -1.055 173.055 174.090 0.032 0.000 1.197 134 c CA -0.644 55.732 56.329 0.079 0.000 1.432 134 c CB 0.316 42.828 42.510 0.005 0.000 2.062 134 c HN 0.662 nan 8.230 nan 0.000 0.471 135 F N 5.583 125.672 119.950 0.231 0.000 2.436 135 F HA 0.671 5.131 4.527 -0.112 0.000 0.340 135 F C -0.052 175.811 175.800 0.105 0.000 1.113 135 F CA -1.177 56.920 58.000 0.161 0.000 1.022 135 F CB 1.435 40.563 39.000 0.213 0.000 1.128 135 F HN 0.282 nan 8.300 nan 0.000 0.466 136 L N 4.744 126.149 121.223 0.303 0.000 2.408 136 L HA 0.370 4.640 4.340 -0.116 0.000 0.257 136 L C -0.364 176.743 176.870 0.395 0.000 1.053 136 L CA -0.256 54.723 54.840 0.232 0.000 0.922 136 L CB 0.031 42.115 42.059 0.043 0.000 1.261 136 L HN 0.407 nan 8.230 nan 0.000 0.458 137 N N 1.637 120.519 118.700 0.304 0.000 2.509 137 N HA 0.240 4.911 4.740 -0.116 0.000 0.287 137 N C -0.095 175.559 175.510 0.241 0.000 1.121 137 N CA -0.586 52.598 53.050 0.224 0.000 0.977 137 N CB 0.771 39.328 38.487 0.117 0.000 1.167 137 N HN 0.341 nan 8.380 nan 0.000 0.476 138 N N -0.021 118.742 118.700 0.106 0.000 2.629 138 N HA -0.223 4.447 4.740 -0.116 0.000 0.278 138 N C -1.195 174.421 175.510 0.176 0.000 1.102 138 N CA 0.706 53.791 53.050 0.058 0.000 0.759 138 N CB -1.323 37.195 38.487 0.052 0.000 0.911 138 N HN 0.461 nan 8.380 nan 0.000 0.553 139 F N -1.404 118.659 119.950 0.188 0.000 2.679 139 F HA 0.883 5.364 4.527 -0.076 0.000 0.341 139 F C -0.541 175.470 175.800 0.352 0.000 1.095 139 F CA -1.494 56.635 58.000 0.214 0.000 1.004 139 F CB 1.349 40.449 39.000 0.166 0.000 1.388 139 F HN 0.038 nan 8.300 nan 0.000 0.505 140 Y N 1.047 121.628 120.300 0.468 0.000 2.457 140 Y HA 0.446 4.918 4.550 -0.130 0.000 0.322 140 Y C -3.078 172.998 175.900 0.295 0.000 1.218 140 Y CA -1.832 56.480 58.100 0.353 0.000 1.116 140 Y CB 1.914 40.502 38.460 0.212 0.000 1.335 140 Y HN 0.575 nan 8.280 nan 0.000 0.452 141 P HA 0.161 nan 4.420 nan 0.000 0.279 141 P C -0.064 177.157 177.300 -0.132 0.000 1.282 141 P CA -0.224 62.436 63.100 -0.733 0.000 0.788 141 P CB 1.408 32.745 31.700 -0.604 0.000 1.139 142 K N -0.373 119.801 120.400 -0.377 0.000 2.147 142 K HA -0.122 4.128 4.320 -0.116 0.000 0.205 142 K C -0.257 176.387 176.600 0.073 0.000 1.049 142 K CA 1.178 57.321 56.287 -0.239 0.000 0.936 142 K CB -0.604 31.393 32.500 -0.839 0.000 0.722 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 D N 1.239 121.598 120.400 -0.068 0.000 2.357 143 D HA 0.085 4.655 4.640 -0.116 0.000 0.265 143 D C -0.508 175.802 176.300 0.017 0.000 1.334 143 D CA 0.594 54.576 54.000 -0.029 0.000 0.984 143 D CB 0.232 40.989 40.800 -0.071 0.000 1.077 143 D HN 0.199 nan 8.370 nan 0.000 0.514 144 I N 1.540 122.147 120.570 0.061 0.000 2.722 144 I HA 0.301 4.401 4.170 -0.116 0.000 0.295 144 I C -1.322 174.798 176.117 0.004 0.000 1.161 144 I CA -0.816 60.449 61.300 -0.058 0.000 1.032 144 I CB 1.538 39.323 38.000 -0.359 0.000 1.244 144 I HN 0.126 nan 8.210 nan 0.000 0.421 145 N N 5.291 123.964 118.700 -0.045 0.000 2.443 145 N HA 0.581 5.251 4.740 -0.116 0.000 0.293 145 N C -1.555 173.909 175.510 -0.078 0.000 1.159 145 N CA -0.522 52.518 53.050 -0.017 0.000 0.904 145 N CB 2.928 41.407 38.487 -0.014 0.000 1.214 145 N HN 0.299 nan 8.380 nan 0.000 0.513 146 V N 1.301 121.178 119.914 -0.061 0.000 2.612 146 V HA 0.324 4.375 4.120 -0.116 0.000 0.301 146 V C -1.318 174.713 176.094 -0.105 0.000 1.059 146 V CA -0.591 61.625 62.300 -0.139 0.000 0.886 146 V CB 1.605 33.323 31.823 -0.175 0.000 1.007 146 V HN 0.488 nan 8.190 nan 0.000 0.426 147 K N 5.040 125.342 120.400 -0.163 0.000 2.270 147 K HA 0.473 4.724 4.320 -0.116 0.000 0.255 147 K C -1.491 175.009 176.600 -0.166 0.000 0.936 147 K CA -0.285 55.955 56.287 -0.079 0.000 0.809 147 K CB 2.041 34.515 32.500 -0.043 0.000 1.131 147 K HN 0.730 nan 8.250 nan 0.000 0.427 148 W N 2.483 123.774 121.300 -0.015 0.000 2.433 148 W HA 0.357 4.947 4.660 -0.116 0.000 0.315 148 W C 0.238 176.730 176.519 -0.044 0.000 1.087 148 W CA -0.517 56.821 57.345 -0.012 0.000 1.205 148 W CB 1.196 30.664 29.460 0.013 0.000 1.288 148 W HN 0.160 nan 8.180 nan 0.000 0.504 149 K N 4.830 125.328 120.400 0.163 0.000 2.507 149 K HA 0.438 4.688 4.320 -0.116 0.000 0.253 149 K C -0.719 175.828 176.600 -0.089 0.000 0.969 149 K CA -0.579 55.718 56.287 0.015 0.000 0.908 149 K CB 1.345 33.820 32.500 -0.042 0.000 1.127 149 K HN 0.356 nan 8.250 nan 0.000 0.437 150 I N 2.698 123.152 120.570 -0.194 0.000 2.365 150 I HA 0.049 4.149 4.170 -0.116 0.000 0.291 150 I C -0.121 175.762 176.117 -0.391 0.000 1.004 150 I CA -0.250 60.751 61.300 -0.499 0.000 1.311 150 I CB 1.015 38.646 38.000 -0.615 0.000 1.401 150 I HN 0.656 nan 8.210 nan 0.000 0.491 151 D N 5.603 125.763 120.400 -0.401 0.000 2.735 151 D HA -0.175 4.395 4.640 -0.116 0.000 0.235 151 D C 1.159 177.387 176.300 -0.120 0.000 1.175 151 D CA 1.464 55.359 54.000 -0.174 0.000 0.683 151 D CB -0.853 39.971 40.800 0.039 0.000 1.008 151 D HN 1.082 nan 8.370 nan 0.000 0.416 152 G N -1.011 107.709 108.800 -0.134 0.000 2.244 152 G HA2 -0.390 3.500 3.960 -0.116 0.000 0.274 152 G HA3 -0.390 3.500 3.960 -0.116 0.000 0.274 152 G C 1.059 175.917 174.900 -0.069 0.000 1.002 152 G CA 1.319 46.365 45.100 -0.090 0.000 0.740 152 G HN 0.633 nan 8.290 nan 0.000 0.516 153 S N -1.187 114.468 115.700 -0.075 0.000 4.696 153 S HA 0.105 4.505 4.470 -0.116 0.000 0.185 153 S C 0.323 174.892 174.600 -0.051 0.000 1.139 153 S CA 0.038 58.207 58.200 -0.051 0.000 1.227 153 S CB 0.100 63.278 63.200 -0.036 0.000 1.682 153 S HN 0.492 nan 8.310 nan 0.000 0.551 154 E N 2.867 123.026 120.200 -0.070 0.000 2.918 154 E HA -0.079 4.202 4.350 -0.116 0.000 0.232 154 E C -0.419 176.155 176.600 -0.042 0.000 1.073 154 E CA 0.441 56.799 56.400 -0.070 0.000 0.949 154 E CB -0.016 29.602 29.700 -0.136 0.000 0.937 154 E HN 0.189 nan 8.360 nan 0.000 0.536 155 R N 3.618 124.112 120.500 -0.009 0.000 2.429 155 R HA 0.035 4.305 4.340 -0.116 0.000 0.302 155 R C 0.317 176.642 176.300 0.042 0.000 1.268 155 R CA -0.274 55.841 56.100 0.026 0.000 1.090 155 R CB 0.273 30.586 30.300 0.023 0.000 1.102 155 R HN 0.386 nan 8.270 nan 0.000 0.522 156 Q N 1.442 121.281 119.800 0.064 0.000 2.392 156 Q HA 0.027 4.297 4.340 -0.116 0.000 0.262 156 Q C 0.414 176.461 176.000 0.078 0.000 1.003 156 Q CA 0.559 56.390 55.803 0.047 0.000 0.888 156 Q CB 0.867 29.616 28.738 0.019 0.000 1.260 156 Q HN 0.496 nan 8.270 nan 0.000 0.435 157 N N 0.100 118.826 118.700 0.043 0.000 2.143 157 N HA 0.082 4.752 4.740 -0.116 0.000 0.222 157 N C 0.253 175.783 175.510 0.033 0.000 1.264 157 N CA 0.163 53.247 53.050 0.055 0.000 0.897 157 N CB 0.938 39.454 38.487 0.047 0.000 1.092 157 N HN 0.534 nan 8.380 nan 0.000 0.516 158 G N 1.827 110.624 108.800 -0.004 0.000 3.541 158 G HA2 0.322 4.213 3.960 -0.116 0.000 0.253 158 G HA3 0.322 4.213 3.960 -0.116 0.000 0.253 158 G C 0.438 175.307 174.900 -0.052 0.000 1.017 158 G CA -0.135 44.953 45.100 -0.021 0.000 1.832 158 G HN 0.058 nan 8.290 nan 0.000 0.649 159 V N -1.058 118.848 119.914 -0.013 0.000 2.732 159 V HA 0.812 4.863 4.120 -0.116 0.000 0.310 159 V C -0.582 175.533 176.094 0.035 0.000 1.053 159 V CA -1.591 60.698 62.300 -0.017 0.000 0.957 159 V CB 2.109 33.980 31.823 0.079 0.000 1.018 159 V HN 0.085 nan 8.190 nan 0.000 0.452 160 L N 4.157 125.397 121.223 0.029 0.000 2.319 160 L HA 0.646 4.916 4.340 -0.116 0.000 0.281 160 L C -0.331 176.579 176.870 0.066 0.000 1.005 160 L CA 0.030 54.902 54.840 0.053 0.000 0.828 160 L CB 1.047 43.123 42.059 0.029 0.000 1.227 160 L HN 0.848 nan 8.230 nan 0.000 0.415 161 N N 2.389 121.138 118.700 0.081 0.000 2.477 161 N HA 0.612 5.283 4.740 -0.116 0.000 0.284 161 N C -1.180 174.344 175.510 0.024 0.000 1.182 161 N CA -0.500 52.531 53.050 -0.033 0.000 0.949 161 N CB 2.016 40.408 38.487 -0.157 0.000 1.204 161 N HN 0.495 nan 8.380 nan 0.000 0.526 162 S N -0.034 115.580 115.700 -0.144 0.000 2.543 162 S HA 0.517 4.917 4.470 -0.116 0.000 0.273 162 S C -2.027 172.596 174.600 0.038 0.000 1.152 162 S CA -0.741 57.528 58.200 0.114 0.000 0.910 162 S CB 0.644 63.910 63.200 0.110 0.000 1.105 162 S HN 0.431 nan 8.310 nan 0.000 0.465 163 W N 3.320 124.696 121.300 0.126 0.000 2.702 163 W HA 0.375 4.957 4.660 -0.130 0.000 0.331 163 W C 0.391 176.984 176.519 0.124 0.000 1.049 163 W CA -0.820 56.615 57.345 0.149 0.000 1.230 163 W CB 1.980 31.526 29.460 0.143 0.000 1.408 163 W HN 0.792 nan 8.180 nan 0.000 0.492 164 T N -1.294 113.455 114.554 0.326 0.000 2.847 164 T HA 0.164 4.445 4.350 -0.116 0.000 0.279 164 T C -0.314 174.537 174.700 0.252 0.000 0.984 164 T CA -0.464 61.754 62.100 0.197 0.000 0.988 164 T CB 1.926 70.843 68.868 0.082 0.000 1.040 164 T HN 0.240 nan 8.240 nan 0.000 0.528 165 D N -0.465 120.020 120.400 0.141 0.000 2.354 165 D HA 0.132 4.702 4.640 -0.116 0.000 0.247 165 D C 0.115 176.345 176.300 -0.117 0.000 1.138 165 D CA -0.430 53.650 54.000 0.134 0.000 0.958 165 D CB 0.787 41.635 40.800 0.080 0.000 1.144 165 D HN 0.657 nan 8.370 nan 0.000 0.458 166 Q N 1.053 120.623 119.800 -0.384 0.000 2.304 166 Q HA -0.061 4.210 4.340 -0.116 0.000 0.315 166 Q C -0.862 174.940 176.000 -0.331 0.000 1.075 166 Q CA 0.235 55.587 55.803 -0.752 0.000 0.988 166 Q CB 0.390 28.797 28.738 -0.551 0.000 1.146 166 Q HN 0.430 nan 8.270 nan 0.000 0.383 167 D N 1.306 121.522 120.400 -0.308 0.000 2.308 167 D HA 0.030 4.601 4.640 -0.116 0.000 0.251 167 D C 0.790 177.015 176.300 -0.125 0.000 1.127 167 D CA 0.270 54.169 54.000 -0.167 0.000 0.876 167 D CB 1.013 41.728 40.800 -0.143 0.000 1.176 167 D HN 0.543 nan 8.370 nan 0.000 0.446 168 S N 3.349 119.001 115.700 -0.080 0.000 2.442 168 S HA -0.185 4.216 4.470 -0.116 0.000 0.236 168 S C 1.394 175.966 174.600 -0.046 0.000 1.007 168 S CA 0.725 58.894 58.200 -0.051 0.000 0.965 168 S CB -0.174 63.010 63.200 -0.028 0.000 0.773 168 S HN 0.524 nan 8.310 nan 0.000 0.504 169 K N 1.727 122.096 120.400 -0.051 0.000 1.995 169 K HA -0.029 4.221 4.320 -0.116 0.000 0.207 169 K C 1.480 178.050 176.600 -0.050 0.000 1.041 169 K CA 1.625 57.887 56.287 -0.042 0.000 0.942 169 K CB -0.303 32.175 32.500 -0.037 0.000 0.731 169 K HN 0.652 nan 8.250 nan 0.000 0.439 170 D N -1.397 118.964 120.400 -0.064 0.000 2.398 170 D HA 0.112 4.682 4.640 -0.116 0.000 0.210 170 D C -0.081 176.160 176.300 -0.099 0.000 1.094 170 D CA -0.155 53.804 54.000 -0.069 0.000 0.839 170 D CB 0.854 41.624 40.800 -0.051 0.000 0.963 170 D HN -0.094 nan 8.370 nan 0.000 0.506 171 S N -0.926 114.701 115.700 -0.120 0.000 3.382 171 S HA -0.211 4.189 4.470 -0.116 0.000 0.293 171 S C 0.686 175.187 174.600 -0.165 0.000 1.262 171 S CA 1.093 59.201 58.200 -0.154 0.000 0.969 171 S CB -2.413 60.696 63.200 -0.152 0.000 1.136 171 S HN 0.829 nan 8.310 nan 0.000 0.635 172 T N -1.443 113.016 114.554 -0.158 0.000 2.849 172 T HA 0.734 5.014 4.350 -0.116 0.000 0.276 172 T C -0.166 174.311 174.700 -0.371 0.000 0.971 172 T CA -0.461 61.577 62.100 -0.104 0.000 0.949 172 T CB 0.862 69.704 68.868 -0.044 0.000 1.093 172 T HN 0.179 nan 8.240 nan 0.000 0.545 173 Y N -1.075 119.023 120.300 -0.337 0.000 2.598 173 Y HA 0.657 5.213 4.550 0.009 0.000 0.340 173 Y C 0.291 175.773 175.900 -0.696 0.000 1.038 173 Y CA -0.794 57.013 58.100 -0.488 0.000 1.100 173 Y CB 2.719 40.840 38.460 -0.566 0.000 1.281 173 Y HN 0.785 nan 8.280 nan 0.000 0.488 174 S N 2.098 117.711 115.700 -0.145 0.000 2.536 174 S HA 0.762 5.163 4.470 -0.116 0.000 0.271 174 S C -1.224 173.466 174.600 0.151 0.000 1.134 174 S CA -0.913 57.298 58.200 0.018 0.000 0.897 174 S CB 1.541 64.741 63.200 -0.000 0.000 1.094 174 S HN 0.607 nan 8.310 nan 0.000 0.473 175 M N 0.602 120.323 119.600 0.201 0.000 2.575 175 M HA 0.845 5.256 4.480 -0.116 0.000 0.284 175 M C -1.170 175.150 176.300 0.034 0.000 1.253 175 M CA -0.617 54.642 55.300 -0.070 0.000 0.861 175 M CB 2.284 34.532 32.600 -0.585 0.000 1.733 175 M HN 0.498 nan 8.290 nan 0.000 0.462 176 S N 0.724 116.429 115.700 0.009 0.000 2.526 176 S HA 0.766 5.167 4.470 -0.116 0.000 0.293 176 S C -0.972 173.671 174.600 0.072 0.000 1.092 176 S CA -0.687 57.647 58.200 0.223 0.000 0.980 176 S CB 1.885 65.344 63.200 0.431 0.000 1.048 176 S HN 0.844 nan 8.310 nan 0.000 0.483 177 S N 1.531 117.320 115.700 0.148 0.000 2.552 177 S HA 0.634 5.035 4.470 -0.116 0.000 0.314 177 S C -0.960 173.821 174.600 0.302 0.000 1.099 177 S CA -0.402 57.930 58.200 0.220 0.000 1.070 177 S CB 0.819 64.216 63.200 0.328 0.000 0.998 177 S HN 0.774 nan 8.310 nan 0.000 0.474 178 T N 5.666 120.297 114.554 0.128 0.000 2.821 178 T HA 0.353 4.634 4.350 -0.116 0.000 0.307 178 T C -0.623 173.962 174.700 -0.191 0.000 1.034 178 T CA -0.361 61.729 62.100 -0.017 0.000 0.953 178 T CB 0.641 69.496 68.868 -0.023 0.000 0.968 178 T HN 0.556 nan 8.240 nan 0.000 0.462 179 L N 4.714 125.621 121.223 -0.527 0.000 2.281 179 L HA 0.493 4.763 4.340 -0.116 0.000 0.285 179 L C -0.128 176.506 176.870 -0.394 0.000 1.074 179 L CA 0.408 54.844 54.840 -0.673 0.000 0.817 179 L CB 0.549 41.789 42.059 -1.365 0.000 1.168 179 L HN 0.498 nan 8.230 nan 0.000 0.434 180 T N 7.382 121.791 114.554 -0.242 0.000 2.772 180 T HA 0.627 4.907 4.350 -0.116 0.000 0.288 180 T C -0.330 174.299 174.700 -0.118 0.000 0.994 180 T CA -0.439 61.561 62.100 -0.166 0.000 0.951 180 T CB 0.592 69.392 68.868 -0.113 0.000 0.933 180 T HN 0.632 nan 8.240 nan 0.000 0.447 181 L N 0.498 121.661 121.223 -0.099 0.000 2.322 181 L HA 0.880 5.150 4.340 -0.116 0.000 0.252 181 L C 0.262 177.122 176.870 -0.017 0.000 1.055 181 L CA -1.391 53.431 54.840 -0.030 0.000 0.849 181 L CB 1.468 43.542 42.059 0.026 0.000 1.446 181 L HN 0.536 nan 8.230 nan 0.000 0.416 182 T N -2.869 111.701 114.554 0.028 0.000 2.828 182 T HA 0.160 4.441 4.350 -0.116 0.000 0.290 182 T C 0.842 175.587 174.700 0.074 0.000 1.019 182 T CA -0.428 61.691 62.100 0.031 0.000 1.031 182 T CB 1.413 70.305 68.868 0.041 0.000 1.001 182 T HN 0.861 nan 8.240 nan 0.000 0.531 183 K N 0.588 121.019 120.400 0.052 0.000 2.097 183 K HA -0.166 4.084 4.320 -0.116 0.000 0.205 183 K C 1.227 177.926 176.600 0.166 0.000 1.050 183 K CA 1.995 58.339 56.287 0.095 0.000 0.938 183 K CB -0.463 32.065 32.500 0.046 0.000 0.718 183 K HN 0.730 nan 8.250 nan 0.000 0.442 184 D N 0.350 120.818 120.400 0.114 0.000 2.103 184 D HA -0.118 4.452 4.640 -0.116 0.000 0.199 184 D C 1.716 178.095 176.300 0.132 0.000 0.978 184 D CA 1.005 55.067 54.000 0.103 0.000 0.829 184 D CB 0.012 40.851 40.800 0.064 0.000 0.981 184 D HN 0.173 nan 8.370 nan 0.000 0.464 185 E N -0.486 119.803 120.200 0.147 0.000 2.153 185 E HA -0.176 4.104 4.350 -0.116 0.000 0.194 185 E C 1.574 178.361 176.600 0.311 0.000 0.988 185 E CA 0.639 57.153 56.400 0.190 0.000 0.811 185 E CB -0.203 29.586 29.700 0.149 0.000 0.746 185 E HN 0.472 nan 8.360 nan 0.000 0.466 186 Y N 0.519 120.921 120.300 0.170 0.000 2.243 186 Y HA -0.037 4.443 4.550 -0.116 0.000 0.293 186 Y C 1.980 178.024 175.900 0.239 0.000 1.124 186 Y CA 1.334 59.571 58.100 0.229 0.000 1.159 186 Y CB 0.099 38.606 38.460 0.078 0.000 1.008 186 Y HN -0.068 nan 8.280 nan 0.000 0.527 187 E N 0.524 120.831 120.200 0.179 0.000 2.265 187 E HA -0.148 4.133 4.350 -0.116 0.000 0.196 187 E C 1.947 178.536 176.600 -0.018 0.000 0.996 187 E CA 0.717 57.149 56.400 0.054 0.000 0.832 187 E CB -0.152 29.616 29.700 0.113 0.000 0.756 187 E HN 0.334 nan 8.360 nan 0.000 0.491 188 R N -0.512 119.989 120.500 0.001 0.000 2.313 188 R HA 0.029 4.300 4.340 -0.116 0.000 0.199 188 R C -0.017 176.067 176.300 -0.361 0.000 0.958 188 R CA 0.284 56.302 56.100 -0.137 0.000 1.047 188 R CB 0.144 30.373 30.300 -0.118 0.000 0.955 188 R HN 0.196 nan 8.270 nan 0.000 0.481 189 H N -2.588 116.432 119.070 -0.085 0.000 2.908 189 H HA 0.162 4.648 4.556 -0.115 0.000 0.350 189 H C -0.251 174.999 175.328 -0.131 0.000 1.217 189 H CA -0.705 55.263 56.048 -0.133 0.000 1.168 189 H CB 1.929 31.566 29.762 -0.208 0.000 1.891 189 H HN -0.089 nan 8.280 nan 0.000 0.566 190 N N -0.881 117.803 118.700 -0.026 0.000 2.677 190 N HA 0.014 4.684 4.740 -0.116 0.000 0.242 190 N C -0.556 174.913 175.510 -0.068 0.000 1.044 190 N CA 0.253 53.289 53.050 -0.025 0.000 0.934 190 N CB 0.789 39.255 38.487 -0.035 0.000 1.595 190 N HN 0.256 nan 8.380 nan 0.000 0.459 191 S N -0.105 115.457 115.700 -0.231 0.000 2.508 191 S HA 0.442 4.842 4.470 -0.116 0.000 0.284 191 S C -1.512 172.731 174.600 -0.596 0.000 1.192 191 S CA -0.214 57.810 58.200 -0.293 0.000 1.070 191 S CB 0.724 63.806 63.200 -0.196 0.000 1.004 191 S HN 0.248 nan 8.310 nan 0.000 0.493 192 Y N 0.996 121.016 120.300 -0.466 0.000 2.329 192 Y HA 0.386 4.865 4.550 -0.117 0.000 0.328 192 Y C 0.395 176.177 175.900 -0.196 0.000 0.992 192 Y CA -0.662 57.243 58.100 -0.325 0.000 1.151 192 Y CB 1.716 39.873 38.460 -0.505 0.000 1.150 192 Y HN 0.478 nan 8.280 nan 0.000 0.450 193 T N 1.981 116.546 114.554 0.018 0.000 2.885 193 T HA 0.428 4.708 4.350 -0.116 0.000 0.285 193 T C -1.192 173.384 174.700 -0.206 0.000 1.019 193 T CA -0.598 61.462 62.100 -0.067 0.000 1.010 193 T CB 1.553 70.363 68.868 -0.096 0.000 1.022 193 T HN 0.692 nan 8.240 nan 0.000 0.466 194 c N 3.273 121.649 118.600 -0.374 0.000 2.344 194 c HA 0.501 5.002 4.570 -0.116 0.000 0.326 194 c C -0.490 173.357 174.090 -0.404 0.000 1.201 194 c CA -0.510 55.399 56.329 -0.701 0.000 1.410 194 c CB -0.774 41.248 42.510 -0.814 0.000 2.070 194 c HN 0.924 nan 8.230 nan 0.000 0.445 195 E N 3.975 123.962 120.200 -0.355 0.000 2.133 195 E HA 0.558 4.838 4.350 -0.116 0.000 0.274 195 E C -0.302 176.174 176.600 -0.206 0.000 0.930 195 E CA -0.194 56.073 56.400 -0.222 0.000 0.770 195 E CB 1.835 31.443 29.700 -0.155 0.000 1.104 195 E HN 0.829 nan 8.360 nan 0.000 0.403 196 A N 3.139 125.854 122.820 -0.176 0.000 2.331 196 A HA 0.610 4.860 4.320 -0.116 0.000 0.283 196 A C -0.008 177.500 177.584 -0.127 0.000 1.142 196 A CA -0.163 51.772 52.037 -0.170 0.000 0.812 196 A CB 0.628 19.522 19.000 -0.176 0.000 1.074 196 A HN 0.596 nan 8.150 nan 0.000 0.497 204 P HA 0.573 nan 4.420 nan 0.000 0.276 204 P C -0.841 176.427 177.300 -0.053 0.000 1.261 204 P CA -0.590 62.479 63.100 -0.052 0.000 0.800 204 P CB 0.805 32.469 31.700 -0.060 0.000 1.066 205 I N 1.235 121.764 120.570 -0.069 0.000 2.328 205 I HA 0.198 4.299 4.170 -0.116 0.000 0.287 205 I C 0.542 176.606 176.117 -0.088 0.000 1.012 205 I CA -1.049 60.212 61.300 -0.065 0.000 1.195 205 I CB 1.525 39.487 38.000 -0.062 0.000 1.350 205 I HN 0.155 nan 8.210 nan 0.000 0.464 206 V N 4.123 123.991 119.914 -0.077 0.000 2.713 206 V HA 0.715 4.766 4.120 -0.116 0.000 0.307 206 V C -0.418 175.627 176.094 -0.083 0.000 1.052 206 V CA -0.442 61.803 62.300 -0.092 0.000 0.967 206 V CB 1.874 33.651 31.823 -0.077 0.000 1.019 206 V HN 0.577 nan 8.190 nan 0.000 0.459 207 K N 2.505 122.844 120.400 -0.101 0.000 2.550 207 K HA 0.681 4.931 4.320 -0.116 0.000 0.252 207 K C -1.116 175.449 176.600 -0.058 0.000 0.943 207 K CA -0.128 56.115 56.287 -0.075 0.000 0.806 207 K CB 2.230 34.676 32.500 -0.089 0.000 1.289 207 K HN 1.249 nan 8.250 nan 0.000 0.435 208 S N 0.985 116.683 115.700 -0.004 0.000 2.596 208 S HA 0.816 5.217 4.470 -0.116 0.000 0.270 208 S C -0.908 173.767 174.600 0.126 0.000 1.155 208 S CA -1.006 57.208 58.200 0.025 0.000 0.827 208 S CB 1.456 64.627 63.200 -0.048 0.000 1.130 208 S HN 0.464 nan 8.310 nan 0.000 0.467 209 F N -0.393 119.611 119.950 0.089 0.000 2.629 209 F HA 0.879 5.336 4.527 -0.117 0.000 0.316 209 F C -1.026 174.853 175.800 0.132 0.000 1.081 209 F CA -1.032 57.019 58.000 0.085 0.000 0.954 209 F CB 0.784 39.829 39.000 0.074 0.000 1.337 209 F HN 0.647 nan 8.300 nan 0.000 0.474 210 N N 0.647 119.519 118.700 0.287 0.000 2.457 210 N HA 0.830 5.500 4.740 -0.116 0.000 0.290 210 N C -0.954 174.745 175.510 0.315 0.000 1.232 210 N CA -0.760 52.389 53.050 0.165 0.000 0.852 210 N CB 1.319 39.864 38.487 0.096 0.000 1.313 210 N HN 0.840 nan 8.380 nan 0.000 0.522 211 R N -0.474 120.140 120.500 0.190 0.000 4.105 211 R HA -0.214 4.056 4.340 -0.116 0.000 0.308 211 R C -0.791 175.636 176.300 0.211 0.000 0.241 211 R CA 1.402 57.605 56.100 0.173 0.000 1.034 211 R CB -1.252 29.146 30.300 0.162 0.000 1.102 211 R HN 0.987 nan 8.270 nan 0.000 0.510 212 N N -0.112 118.707 118.700 0.200 0.000 2.008 212 N HA 0.123 4.793 4.740 -0.116 0.000 0.228 212 N C -1.261 174.411 175.510 0.271 0.000 1.375 212 N CA 0.216 53.427 53.050 0.268 0.000 0.856 212 N CB 0.995 39.576 38.487 0.157 0.000 1.096 212 N HN 0.565 nan 8.380 nan 0.000 0.489 213 E N -0.063 120.238 120.200 0.169 0.000 2.439 213 E HA 0.613 4.893 4.350 -0.116 0.000 0.279 213 E C -1.365 175.280 176.600 0.075 0.000 1.077 213 E CA -0.785 55.672 56.400 0.094 0.000 0.849 213 E CB 1.698 31.444 29.700 0.076 0.000 1.408 213 E HN -0.045 nan 8.360 nan 0.000 0.457 214 C N 0.000 119.325 119.300 0.042 0.000 2.653 214 C HA 0.000 4.390 4.460 -0.116 0.000 0.325 214 C CA 0.000 59.040 59.018 0.036 0.000 1.963 214 C CB 0.000 27.770 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568