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 2a6j_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 I N 1.782 122.349 120.570 -0.004 0.000 2.278 2 I HA 0.066 4.239 4.170 0.006 0.000 0.296 2 I C 1.084 177.203 176.117 0.004 0.000 1.121 2 I CA -0.269 61.031 61.300 -0.000 0.000 1.267 2 I CB 0.464 38.457 38.000 -0.012 0.000 1.447 2 I HN 0.163 nan 8.210 nan 0.000 0.509 3 Q N 7.082 126.892 119.800 0.017 0.000 2.349 3 Q HA 0.106 4.450 4.340 0.006 0.000 0.287 3 Q C -0.982 175.035 176.000 0.029 0.000 1.044 3 Q CA 0.241 56.061 55.803 0.027 0.000 0.918 3 Q CB 0.763 29.520 28.738 0.032 0.000 1.242 3 Q HN 0.494 nan 8.270 nan 0.000 0.405 4 M N 3.420 123.043 119.600 0.038 0.000 2.197 4 M HA 0.335 4.819 4.480 0.006 0.000 0.301 4 M C -1.038 175.300 176.300 0.063 0.000 0.987 4 M CA -0.409 54.913 55.300 0.038 0.000 0.921 4 M CB 1.649 34.261 32.600 0.020 0.000 1.569 4 M HN 0.529 nan 8.290 nan 0.000 0.431 5 T N 2.928 117.523 114.554 0.069 0.000 2.863 5 T HA 0.565 4.919 4.350 0.006 0.000 0.285 5 T C -0.340 174.419 174.700 0.098 0.000 1.009 5 T CA -0.683 61.465 62.100 0.080 0.000 0.989 5 T CB 2.217 71.126 68.868 0.070 0.000 1.004 5 T HN 0.487 nan 8.240 nan 0.000 0.455 6 Q N 0.971 120.834 119.800 0.105 0.000 2.312 6 Q HA 0.309 4.653 4.340 0.006 0.000 0.263 6 Q C 1.078 177.141 176.000 0.105 0.000 0.995 6 Q CA -0.601 55.282 55.803 0.132 0.000 0.853 6 Q CB 1.600 30.426 28.738 0.147 0.000 1.300 6 Q HN 0.905 nan 8.270 nan 0.000 0.448 7 T N -1.820 112.800 114.554 0.111 0.000 3.052 7 T HA -0.079 4.275 4.350 0.006 0.000 0.270 7 T C 0.428 175.163 174.700 0.059 0.000 1.147 7 T CA 0.947 63.095 62.100 0.078 0.000 1.089 7 T CB -0.243 68.670 68.868 0.075 0.000 0.875 7 T HN 0.670 nan 8.240 nan 0.000 0.541 8 T N -1.287 113.305 114.554 0.063 0.000 2.770 8 T HA 0.387 4.741 4.350 0.006 0.000 0.323 8 T C 0.063 174.788 174.700 0.042 0.000 1.683 8 T CA -0.763 61.364 62.100 0.045 0.000 1.024 8 T CB 1.463 70.354 68.868 0.038 0.000 1.557 8 T HN -0.087 nan 8.240 nan 0.000 0.494 9 S N 0.920 116.636 115.700 0.026 0.000 2.557 9 S HA 0.556 5.029 4.470 0.006 0.000 0.223 9 S C 0.378 174.985 174.600 0.012 0.000 0.969 9 S CA 0.156 58.366 58.200 0.016 0.000 0.927 9 S CB -0.061 63.143 63.200 0.006 0.000 0.806 9 S HN 1.226 nan 8.310 nan 0.000 0.489 10 S N -0.778 114.935 115.700 0.022 0.000 2.751 10 S HA 0.535 5.009 4.470 0.006 0.000 0.289 10 S C -1.271 173.349 174.600 0.034 0.000 0.965 10 S CA -0.549 57.670 58.200 0.031 0.000 0.855 10 S CB -0.074 63.137 63.200 0.018 0.000 1.068 10 S HN 0.788 nan 8.310 nan 0.000 0.462 11 L N 0.998 122.250 121.223 0.049 0.000 2.393 11 L HA 1.020 5.364 4.340 0.006 0.000 0.260 11 L C 0.226 177.132 176.870 0.060 0.000 1.002 11 L CA -0.890 53.975 54.840 0.042 0.000 0.818 11 L CB 1.195 43.270 42.059 0.027 0.000 1.369 11 L HN 1.024 nan 8.230 nan 0.000 0.412 12 S N 0.463 116.199 115.700 0.060 0.000 2.565 12 S HA 0.988 5.461 4.470 0.006 0.000 0.290 12 S C 0.200 174.835 174.600 0.058 0.000 1.150 12 S CA 0.170 58.422 58.200 0.087 0.000 1.058 12 S CB 1.528 64.798 63.200 0.116 0.000 1.032 12 S HN 2.122 nan 8.310 nan 0.000 0.510 13 A N 1.748 124.604 122.820 0.061 0.000 2.599 13 A HA 0.820 5.143 4.320 0.006 0.000 0.290 13 A C -1.029 176.571 177.584 0.027 0.000 1.101 13 A CA -0.729 51.324 52.037 0.027 0.000 0.674 13 A CB 1.291 20.293 19.000 0.003 0.000 1.277 13 A HN 0.601 nan 8.150 nan 0.000 0.419 14 S N 0.097 115.799 115.700 0.003 0.000 2.513 14 S HA 0.587 5.061 4.470 0.006 0.000 0.299 14 S C -0.365 174.225 174.600 -0.016 0.000 1.087 14 S CA -0.580 57.618 58.200 -0.003 0.000 1.012 14 S CB 1.100 64.294 63.200 -0.010 0.000 1.044 14 S HN 0.584 nan 8.310 nan 0.000 0.485 15 L N 2.587 123.802 121.223 -0.014 0.000 2.628 15 L HA 0.252 4.596 4.340 0.006 0.000 0.274 15 L C 1.463 178.314 176.870 -0.032 0.000 1.209 15 L CA 0.788 55.614 54.840 -0.022 0.000 0.930 15 L CB -0.427 41.622 42.059 -0.017 0.000 1.183 15 L HN 1.140 nan 8.230 nan 0.000 0.492 16 G N 1.712 110.485 108.800 -0.046 0.000 2.201 16 G HA2 -0.198 3.765 3.960 0.006 0.000 0.212 16 G HA3 -0.198 3.765 3.960 0.006 0.000 0.212 16 G C -0.029 174.836 174.900 -0.058 0.000 0.994 16 G CA -0.353 44.717 45.100 -0.050 0.000 0.644 16 G HN 0.585 nan 8.290 nan 0.000 0.508 17 D N -0.089 120.276 120.400 -0.058 0.000 2.348 17 D HA 0.568 5.212 4.640 0.006 0.000 0.249 17 D C 0.633 176.881 176.300 -0.088 0.000 1.110 17 D CA -0.318 53.646 54.000 -0.061 0.000 0.967 17 D CB 0.728 41.500 40.800 -0.047 0.000 1.139 17 D HN 0.282 nan 8.370 nan 0.000 0.466 18 R N 0.654 121.101 120.500 -0.088 0.000 2.265 18 R HA 0.499 4.843 4.340 0.006 0.000 0.319 18 R C -1.326 174.906 176.300 -0.113 0.000 1.006 18 R CA -0.578 55.454 56.100 -0.114 0.000 0.880 18 R CB 0.697 30.936 30.300 -0.101 0.000 1.077 18 R HN 0.156 nan 8.270 nan 0.000 0.454 19 V N 3.155 122.979 119.914 -0.150 0.000 2.555 19 V HA 0.381 4.505 4.120 0.006 0.000 0.302 19 V C -0.210 175.775 176.094 -0.181 0.000 1.038 19 V CA -0.642 61.568 62.300 -0.149 0.000 0.887 19 V CB 2.067 33.792 31.823 -0.165 0.000 0.991 19 V HN 0.777 nan 8.190 nan 0.000 0.434 20 T N 5.919 120.384 114.554 -0.148 0.000 2.809 20 T HA 0.646 4.999 4.350 0.006 0.000 0.284 20 T C -0.450 174.165 174.700 -0.143 0.000 0.992 20 T CA -0.106 61.899 62.100 -0.158 0.000 0.957 20 T CB 0.724 69.529 68.868 -0.105 0.000 0.942 20 T HN 0.421 nan 8.240 nan 0.000 0.439 21 I N 2.914 123.355 120.570 -0.215 0.000 2.382 21 I HA 0.361 4.534 4.170 0.006 0.000 0.285 21 I C 0.333 176.445 176.117 -0.009 0.000 1.007 21 I CA -0.500 60.725 61.300 -0.124 0.000 1.142 21 I CB 1.560 39.446 38.000 -0.190 0.000 1.289 21 I HN 0.487 nan 8.210 nan 0.000 0.453 22 S N 4.354 120.141 115.700 0.146 0.000 2.654 22 S HA 0.553 5.027 4.470 0.006 0.000 0.283 22 S C -0.714 174.130 174.600 0.406 0.000 1.180 22 S CA -0.555 57.813 58.200 0.279 0.000 1.021 22 S CB 2.080 65.374 63.200 0.156 0.000 1.018 22 S HN 0.734 nan 8.310 nan 0.000 0.532 23 c N 1.213 120.068 118.600 0.425 0.000 2.797 23 c HA 0.914 5.488 4.570 0.006 0.000 0.306 23 c C -0.430 173.809 174.090 0.248 0.000 1.207 23 c CA -0.266 56.233 56.329 0.283 0.000 1.507 23 c CB 0.830 43.416 42.510 0.127 0.000 2.028 23 c HN 1.051 nan 8.230 nan 0.000 0.475 24 R N 2.581 123.182 120.500 0.169 0.000 2.510 24 R HA 0.862 5.205 4.340 0.006 0.000 0.294 24 R C -0.528 175.844 176.300 0.121 0.000 1.056 24 R CA 0.323 56.518 56.100 0.159 0.000 0.918 24 R CB 0.694 31.061 30.300 0.111 0.000 1.187 24 R HN 1.934 nan 8.270 nan 0.000 0.437 25 A N 1.216 124.124 122.820 0.146 0.000 2.331 25 A HA 0.512 4.835 4.320 0.006 0.000 0.283 25 A C 1.396 179.027 177.584 0.078 0.000 1.142 25 A CA 0.175 52.268 52.037 0.094 0.000 0.812 25 A CB 0.554 19.610 19.000 0.093 0.000 1.074 25 A HN 1.746 nan 8.150 nan 0.000 0.497 26 S N 1.094 116.826 115.700 0.053 0.000 2.528 26 S HA -0.082 4.391 4.470 0.006 0.000 0.244 26 S C 0.628 175.254 174.600 0.042 0.000 0.982 26 S CA 1.247 59.473 58.200 0.043 0.000 0.953 26 S CB -0.646 62.574 63.200 0.033 0.000 0.754 26 S HN 0.992 nan 8.310 nan 0.000 0.529 27 Q N -0.718 119.113 119.800 0.051 0.000 2.648 27 Q HA 0.384 4.727 4.340 0.006 0.000 0.300 27 Q C -1.945 174.096 176.000 0.069 0.000 0.954 27 Q CA -1.026 54.806 55.803 0.049 0.000 0.757 27 Q CB 0.517 29.278 28.738 0.038 0.000 1.482 27 Q HN 0.036 nan 8.270 nan 0.000 0.437 28 D N 0.712 121.150 120.400 0.063 0.000 2.424 28 D HA 0.108 4.752 4.640 0.006 0.000 0.244 28 D C 0.328 176.683 176.300 0.091 0.000 1.134 28 D CA 0.121 54.168 54.000 0.078 0.000 0.881 28 D CB 0.832 41.662 40.800 0.050 0.000 1.191 28 D HN 0.485 nan 8.370 nan 0.000 0.445 29 I N 1.246 121.896 120.570 0.134 0.000 4.082 29 I HA -0.075 4.099 4.170 0.006 0.000 0.337 29 I C 1.002 177.142 176.117 0.039 0.000 1.352 29 I CA 0.086 61.450 61.300 0.107 0.000 1.097 29 I CB -0.773 37.269 38.000 0.069 0.000 1.048 29 I HN 0.372 nan 8.210 nan 0.000 0.393 30 S N 2.234 117.938 115.700 0.008 0.000 3.473 30 S HA -0.288 4.185 4.470 0.006 0.000 0.339 30 S C 0.661 175.097 174.600 -0.273 0.000 1.148 30 S CA 1.008 59.104 58.200 -0.173 0.000 0.969 30 S CB -1.777 61.223 63.200 -0.334 0.000 0.936 30 S HN 0.660 nan 8.310 nan 0.000 0.530 31 N N -2.290 116.447 118.700 0.062 0.000 2.878 31 N HA -0.200 4.544 4.740 0.006 0.000 0.247 31 N C -0.330 175.263 175.510 0.138 0.000 1.021 31 N CA 1.486 54.669 53.050 0.221 0.000 0.873 31 N CB -1.916 36.690 38.487 0.198 0.000 1.128 31 N HN 0.811 nan 8.380 nan 0.000 0.571 32 Y N 0.500 120.827 120.300 0.046 0.000 2.830 32 Y HA 0.278 4.832 4.550 0.006 0.000 0.371 32 Y C 0.454 176.229 175.900 -0.208 0.000 1.246 32 Y CA -0.526 57.517 58.100 -0.096 0.000 1.890 32 Y CB 0.299 38.687 38.460 -0.120 0.000 1.995 32 Y HN 0.100 nan 8.280 nan 0.000 0.430 33 L N 2.365 123.514 121.223 -0.123 0.000 2.386 33 L HA 0.469 4.813 4.340 0.006 0.000 0.271 33 L C -1.165 175.596 176.870 -0.182 0.000 0.993 33 L CA -0.473 54.166 54.840 -0.335 0.000 0.819 33 L CB 1.885 43.439 42.059 -0.842 0.000 1.294 33 L HN 0.511 nan 8.230 nan 0.000 0.414 34 N N 2.967 121.519 118.700 -0.247 0.000 2.381 34 N HA 0.617 5.360 4.740 0.006 0.000 0.294 34 N C -1.800 173.473 175.510 -0.395 0.000 1.216 34 N CA -0.507 52.432 53.050 -0.186 0.000 0.803 34 N CB 1.689 40.098 38.487 -0.130 0.000 1.372 34 N HN 0.383 nan 8.380 nan 0.000 0.500 35 W N 0.600 121.755 121.300 -0.241 0.000 2.883 35 W HA 0.495 5.159 4.660 0.006 0.000 0.335 35 W C -1.137 175.179 176.519 -0.338 0.000 1.083 35 W CA -0.428 56.847 57.345 -0.115 0.000 1.233 35 W CB 0.898 30.369 29.460 0.018 0.000 1.412 35 W HN 0.386 nan 8.180 nan 0.000 0.490 36 Y N 0.714 121.294 120.300 0.466 0.000 2.602 36 Y HA 0.473 5.027 4.550 0.006 0.000 0.342 36 Y C -0.206 175.870 175.900 0.295 0.000 1.029 36 Y CA -1.382 56.913 58.100 0.325 0.000 1.080 36 Y CB 2.254 40.878 38.460 0.274 0.000 1.284 36 Y HN 0.284 nan 8.280 nan 0.000 0.485 37 Q N 1.936 121.909 119.800 0.288 0.000 2.321 37 Q HA 0.342 4.686 4.340 0.006 0.000 0.270 37 Q C -1.676 174.336 176.000 0.020 0.000 1.032 37 Q CA -0.885 54.903 55.803 -0.024 0.000 0.784 37 Q CB 2.026 30.704 28.738 -0.100 0.000 1.264 37 Q HN 0.784 nan 8.270 nan 0.000 0.448 38 Q N 3.769 123.548 119.800 -0.035 0.000 2.341 38 Q HA 0.294 4.637 4.340 0.006 0.000 0.268 38 Q C -1.040 174.935 176.000 -0.041 0.000 1.013 38 Q CA -0.797 55.031 55.803 0.041 0.000 0.798 38 Q CB 1.049 29.913 28.738 0.209 0.000 1.253 38 Q HN 0.379 nan 8.270 nan 0.000 0.457 39 K N 4.330 124.717 120.400 -0.021 0.000 2.326 39 K HA 0.109 4.433 4.320 0.006 0.000 0.275 39 K C -1.892 174.708 176.600 0.001 0.000 1.018 39 K CA -1.801 54.477 56.287 -0.014 0.000 0.962 39 K CB 0.609 33.110 32.500 0.002 0.000 0.953 39 K HN 0.494 nan 8.250 nan 0.000 0.475 40 P HA -0.235 nan 4.420 nan 0.000 0.219 40 P C 0.438 177.746 177.300 0.014 0.000 1.149 40 P CA 1.568 64.675 63.100 0.012 0.000 0.835 40 P CB 0.158 31.864 31.700 0.010 0.000 0.778 41 D N -3.048 117.358 120.400 0.009 0.000 2.325 41 D HA 0.083 4.727 4.640 0.006 0.000 0.225 41 D C 1.432 177.734 176.300 0.003 0.000 1.096 41 D CA 0.628 54.632 54.000 0.006 0.000 0.844 41 D CB -0.345 40.458 40.800 0.004 0.000 0.925 41 D HN 0.254 nan 8.370 nan 0.000 0.513 42 G N 0.743 109.546 108.800 0.004 0.000 2.317 42 G HA2 -0.299 3.664 3.960 0.006 0.000 0.227 42 G HA3 -0.299 3.664 3.960 0.006 0.000 0.227 42 G C 0.573 175.465 174.900 -0.014 0.000 1.042 42 G CA 0.292 45.388 45.100 -0.006 0.000 0.623 42 G HN 0.662 nan 8.290 nan 0.000 0.509 43 T N 1.567 116.116 114.554 -0.008 0.000 2.822 43 T HA 0.420 4.773 4.350 0.006 0.000 0.288 43 T C 0.423 175.123 174.700 0.000 0.000 0.991 43 T CA 0.613 62.709 62.100 -0.007 0.000 1.176 43 T CB 0.462 69.331 68.868 0.002 0.000 0.951 43 T HN 0.898 nan 8.240 nan 0.000 0.526 44 V N 6.160 126.070 119.914 -0.006 0.000 2.630 44 V HA 0.647 4.771 4.120 0.006 0.000 0.305 44 V C 0.070 176.199 176.094 0.057 0.000 1.046 44 V CA -0.757 61.554 62.300 0.019 0.000 0.934 44 V CB 1.972 33.768 31.823 -0.044 0.000 1.003 44 V HN 0.899 nan 8.190 nan 0.000 0.451 45 K N 2.993 123.469 120.400 0.127 0.000 2.523 45 K HA 0.449 4.773 4.320 0.006 0.000 0.257 45 K C -1.377 175.395 176.600 0.287 0.000 0.932 45 K CA -0.858 55.525 56.287 0.161 0.000 0.812 45 K CB 2.443 34.994 32.500 0.084 0.000 1.326 45 K HN 0.482 nan 8.250 nan 0.000 0.433 46 L N 4.336 125.755 121.223 0.326 0.000 2.513 46 L HA 0.009 4.353 4.340 0.006 0.000 0.272 46 L C -0.125 176.791 176.870 0.075 0.000 1.187 46 L CA 0.431 55.415 54.840 0.240 0.000 0.895 46 L CB 0.608 42.808 42.059 0.235 0.000 1.147 46 L HN 0.752 nan 8.230 nan 0.000 0.483 47 L N 6.506 127.721 121.223 -0.013 0.000 2.433 47 L HA 0.395 4.738 4.340 0.006 0.000 0.200 47 L C 0.212 177.109 176.870 0.046 0.000 1.059 47 L CA 0.871 55.690 54.840 -0.036 0.000 0.835 47 L CB 0.300 42.318 42.059 -0.069 0.000 1.076 47 L HN 0.634 nan 8.230 nan 0.000 0.481 48 I N -1.075 119.548 120.570 0.088 0.000 2.644 48 I HA 0.260 4.434 4.170 0.006 0.000 0.291 48 I C -1.162 175.075 176.117 0.200 0.000 1.180 48 I CA -0.626 60.772 61.300 0.164 0.000 1.040 48 I CB 1.930 40.021 38.000 0.151 0.000 1.255 48 I HN 0.099 nan 8.210 nan 0.000 0.422 49 Y N 4.563 124.940 120.300 0.128 0.000 2.602 49 Y HA 0.635 5.188 4.550 0.006 0.000 0.330 49 Y C -0.286 175.772 175.900 0.263 0.000 1.114 49 Y CA -2.287 55.887 58.100 0.125 0.000 1.182 49 Y CB 0.412 38.925 38.460 0.088 0.000 1.305 49 Y HN 0.602 nan 8.280 nan 0.000 0.502 50 Y N 1.720 122.130 120.300 0.183 0.000 2.846 50 Y HA -0.269 4.284 4.550 0.006 0.000 0.116 50 Y C 0.521 176.466 175.900 0.076 0.000 1.850 50 Y CA 0.794 58.979 58.100 0.142 0.000 1.087 50 Y CB -0.853 37.677 38.460 0.116 0.000 1.717 50 Y HN 1.283 nan 8.280 nan 0.000 0.317 51 T N 3.782 118.591 114.554 0.426 0.000 0.766 51 T HA -0.206 4.148 4.350 0.006 0.000 0.748 51 T C 0.390 175.246 174.700 0.260 0.000 0.989 51 T CA 0.988 63.274 62.100 0.309 0.000 3.951 51 T CB -0.491 68.582 68.868 0.341 0.000 2.231 51 T HN 1.679 nan 8.240 nan 0.000 0.384 52 S N 4.745 120.653 115.700 0.345 0.000 3.432 52 S HA -0.203 4.271 4.470 0.006 0.000 0.157 52 S C 1.010 175.686 174.600 0.127 0.000 0.345 52 S CA 1.075 59.460 58.200 0.308 0.000 1.548 52 S CB -0.249 63.191 63.200 0.399 0.000 0.927 52 S HN 0.892 nan 8.310 nan 0.000 0.310 53 R N 0.881 121.419 120.500 0.062 0.000 4.126 53 R HA 0.268 4.612 4.340 0.006 0.000 0.128 53 R C -0.126 176.191 176.300 0.029 0.000 0.687 53 R CA -0.042 56.058 56.100 0.001 0.000 1.049 53 R CB -0.083 30.186 30.300 -0.052 0.000 1.559 53 R HN 0.529 nan 8.270 nan 0.000 0.455 54 L N 3.846 125.011 121.223 -0.097 0.000 2.417 54 L HA 0.246 4.590 4.340 0.006 0.000 0.268 54 L C -0.199 176.648 176.870 -0.038 0.000 1.158 54 L CA -0.444 54.246 54.840 -0.250 0.000 0.819 54 L CB 0.846 42.279 42.059 -1.044 0.000 1.112 54 L HN 0.382 nan 8.230 nan 0.000 0.458 55 H N -0.142 118.831 119.070 -0.162 0.000 2.834 55 H HA 0.319 4.878 4.556 0.006 0.000 0.369 55 H C 0.192 175.693 175.328 0.289 0.000 1.174 55 H CA -1.163 54.941 56.048 0.093 0.000 1.165 55 H CB 1.477 31.275 29.762 0.060 0.000 1.820 55 H HN 0.418 nan 8.280 nan 0.000 0.558 56 S N -0.200 115.697 115.700 0.327 0.000 2.404 56 S HA 0.218 4.691 4.470 0.006 0.000 0.223 56 S C 1.090 175.771 174.600 0.136 0.000 1.040 56 S CA 0.842 59.169 58.200 0.210 0.000 0.957 56 S CB -0.271 63.021 63.200 0.153 0.000 0.826 56 S HN 1.083 nan 8.310 nan 0.000 0.491 57 G N 1.093 109.980 108.800 0.145 0.000 4.275 57 G HA2 0.210 4.174 3.960 0.006 0.000 0.226 57 G HA3 0.210 4.174 3.960 0.006 0.000 0.226 57 G C -0.396 174.574 174.900 0.118 0.000 1.391 57 G CA -0.078 45.092 45.100 0.115 0.000 1.225 57 G HN 0.814 nan 8.290 nan 0.000 0.627 58 V N -2.375 117.626 119.914 0.145 0.000 2.975 58 V HA 0.932 5.056 4.120 0.006 0.000 0.318 58 V C -2.059 174.153 176.094 0.195 0.000 1.077 58 V CA -2.729 59.643 62.300 0.119 0.000 1.000 58 V CB 1.078 32.893 31.823 -0.014 0.000 1.066 58 V HN 0.029 nan 8.190 nan 0.000 0.452 59 P HA 0.143 nan 4.420 nan 0.000 0.264 59 P C 0.188 177.632 177.300 0.240 0.000 1.183 59 P CA 0.365 63.619 63.100 0.257 0.000 0.763 59 P CB 0.370 32.252 31.700 0.303 0.000 0.807 60 S N 1.900 117.672 115.700 0.122 0.000 2.930 60 S HA 0.031 4.505 4.470 0.006 0.000 0.257 60 S C 1.211 175.804 174.600 -0.011 0.000 1.208 60 S CA -0.197 58.034 58.200 0.052 0.000 1.233 60 S CB -0.686 62.546 63.200 0.053 0.000 0.900 60 S HN 0.506 nan 8.310 nan 0.000 0.472 61 R N -1.021 119.456 120.500 -0.039 0.000 2.369 61 R HA 0.317 4.661 4.340 0.006 0.000 0.210 61 R C -0.217 175.910 176.300 -0.289 0.000 0.881 61 R CA -0.137 55.850 56.100 -0.189 0.000 1.031 61 R CB -0.018 30.126 30.300 -0.261 0.000 1.184 61 R HN 0.179 nan 8.270 nan 0.000 0.581 62 F N 2.254 122.139 119.950 -0.108 0.000 2.371 62 F HA 0.507 5.038 4.527 0.005 0.000 0.329 62 F C 0.527 176.201 175.800 -0.210 0.000 1.107 62 F CA 0.291 58.201 58.000 -0.149 0.000 1.137 62 F CB 1.719 40.656 39.000 -0.106 0.000 1.214 62 F HN 0.224 nan 8.300 nan 0.000 0.536 63 S N 0.209 115.890 115.700 -0.031 0.000 2.680 63 S HA 0.721 5.195 4.470 0.006 0.000 0.284 63 S C -0.988 173.528 174.600 -0.141 0.000 1.055 63 S CA -0.602 57.519 58.200 -0.132 0.000 0.849 63 S CB 0.993 64.110 63.200 -0.137 0.000 1.068 63 S HN 1.119 nan 8.310 nan 0.000 0.453 64 G N 0.299 109.032 108.800 -0.111 0.000 2.949 64 G HA2 0.935 4.899 3.960 0.006 0.000 0.285 64 G HA3 0.935 4.899 3.960 0.006 0.000 0.285 64 G C -0.523 174.379 174.900 0.004 0.000 1.395 64 G CA -0.251 44.793 45.100 -0.093 0.000 0.901 64 G HN 2.074 nan 8.290 nan 0.000 0.519 65 S N -2.787 112.962 115.700 0.082 0.000 2.714 65 S HA 0.913 5.386 4.470 0.006 0.000 0.280 65 S C 0.104 174.796 174.600 0.154 0.000 1.200 65 S CA 0.483 58.742 58.200 0.097 0.000 0.900 65 S CB 1.154 64.362 63.200 0.013 0.000 1.235 65 S HN 2.736 nan 8.310 nan 0.000 0.512 66 G N -0.105 108.706 108.800 0.018 0.000 2.352 66 G HA2 0.496 4.460 3.960 0.006 0.000 0.324 66 G HA3 0.496 4.460 3.960 0.006 0.000 0.324 66 G C -0.418 174.301 174.900 -0.302 0.000 1.249 66 G CA 0.335 45.319 45.100 -0.194 0.000 1.053 66 G HN 2.666 nan 8.290 nan 0.000 0.492 67 S N -2.701 112.540 115.700 -0.765 0.000 2.707 67 S HA 0.703 5.176 4.470 0.006 0.000 0.268 67 S C 1.421 175.735 174.600 -0.476 0.000 1.004 67 S CA 0.643 58.580 58.200 -0.439 0.000 0.902 67 S CB 0.729 63.839 63.200 -0.150 0.000 1.157 67 S HN 3.140 nan 8.310 nan 0.000 0.468 68 G N 1.488 110.223 108.800 -0.107 0.000 2.677 68 G HA2 -0.362 3.602 3.960 0.006 0.000 0.321 68 G HA3 -0.362 3.602 3.960 0.006 0.000 0.321 68 G C 1.024 175.962 174.900 0.064 0.000 1.181 68 G CA 2.370 47.452 45.100 -0.030 0.000 0.965 68 G HN 2.371 nan 8.290 nan 0.000 0.548 69 T N -2.809 111.730 114.554 -0.025 0.000 2.955 69 T HA 0.367 4.721 4.350 0.006 0.000 0.251 69 T C 0.169 174.946 174.700 0.129 0.000 1.002 69 T CA 1.051 63.243 62.100 0.153 0.000 0.970 69 T CB 0.585 69.512 68.868 0.098 0.000 1.091 69 T HN 0.436 nan 8.240 nan 0.000 0.495 70 D N 1.492 121.789 120.400 -0.172 0.000 2.280 70 D HA 0.488 5.132 4.640 0.006 0.000 0.236 70 D C -1.291 174.809 176.300 -0.332 0.000 1.082 70 D CA -0.183 53.762 54.000 -0.091 0.000 0.834 70 D CB 0.997 41.765 40.800 -0.052 0.000 1.100 70 D HN 0.355 nan 8.370 nan 0.000 0.486 71 Y N -0.015 120.375 120.300 0.150 0.000 2.499 71 Y HA 0.501 5.054 4.550 0.006 0.000 0.347 71 Y C 0.243 176.351 175.900 0.346 0.000 0.987 71 Y CA -0.792 57.449 58.100 0.235 0.000 1.044 71 Y CB 2.123 40.745 38.460 0.270 0.000 1.245 71 Y HN 0.094 nan 8.280 nan 0.000 0.461 72 S N 2.189 118.124 115.700 0.391 0.000 2.548 72 S HA 0.666 5.140 4.470 0.006 0.000 0.286 72 S C -1.887 172.622 174.600 -0.151 0.000 1.098 72 S CA -0.653 57.635 58.200 0.146 0.000 0.930 72 S CB 2.067 65.281 63.200 0.024 0.000 1.070 72 S HN 0.505 nan 8.310 nan 0.000 0.480 73 L N 2.149 123.019 121.223 -0.588 0.000 2.341 73 L HA 0.800 5.144 4.340 0.006 0.000 0.278 73 L C -0.446 176.151 176.870 -0.456 0.000 1.005 73 L CA 0.192 54.557 54.840 -0.792 0.000 0.818 73 L CB 1.883 43.050 42.059 -1.486 0.000 1.259 73 L HN 0.683 nan 8.230 nan 0.000 0.418 74 T N 6.148 120.515 114.554 -0.312 0.000 2.840 74 T HA 0.636 4.990 4.350 0.006 0.000 0.287 74 T C -0.770 173.779 174.700 -0.251 0.000 0.991 74 T CA -0.357 61.595 62.100 -0.247 0.000 0.964 74 T CB 0.306 69.067 68.868 -0.179 0.000 0.954 74 T HN 0.480 nan 8.240 nan 0.000 0.438 75 I N 5.032 125.417 120.570 -0.307 0.000 2.330 75 I HA 0.264 4.438 4.170 0.006 0.000 0.289 75 I C 1.593 177.512 176.117 -0.331 0.000 1.001 75 I CA -0.690 60.338 61.300 -0.452 0.000 1.193 75 I CB 1.851 39.532 38.000 -0.531 0.000 1.345 75 I HN 0.789 nan 8.210 nan 0.000 0.461 76 S N 4.697 120.215 115.700 -0.305 0.000 2.325 76 S HA -0.035 4.438 4.470 0.006 0.000 0.213 76 S C 0.715 175.209 174.600 -0.176 0.000 1.031 76 S CA 0.623 58.700 58.200 -0.205 0.000 0.984 76 S CB -0.405 62.694 63.200 -0.167 0.000 0.939 76 S HN 0.700 nan 8.310 nan 0.000 0.438 77 N N 2.246 120.837 118.700 -0.182 0.000 2.801 77 N HA 0.472 5.216 4.740 0.006 0.000 0.235 77 N C -1.238 174.181 175.510 -0.151 0.000 1.069 77 N CA -0.347 52.623 53.050 -0.134 0.000 0.946 77 N CB 0.952 39.376 38.487 -0.104 0.000 1.212 77 N HN 0.284 nan 8.380 nan 0.000 0.509 78 L N 1.485 122.622 121.223 -0.143 0.000 2.601 78 L HA -0.016 4.328 4.340 0.006 0.000 0.277 78 L C 0.316 177.139 176.870 -0.078 0.000 1.219 78 L CA 0.795 55.557 54.840 -0.129 0.000 0.915 78 L CB 0.091 42.094 42.059 -0.094 0.000 1.160 78 L HN 0.458 nan 8.230 nan 0.000 0.494 79 E N 3.107 123.270 120.200 -0.063 0.000 2.227 79 E HA 0.089 4.443 4.350 0.006 0.000 0.268 79 E C 0.065 176.675 176.600 0.018 0.000 0.990 79 E CA -0.665 55.725 56.400 -0.017 0.000 0.856 79 E CB 1.352 31.050 29.700 -0.002 0.000 1.159 79 E HN 0.546 nan 8.360 nan 0.000 0.401 80 Q N 1.883 121.695 119.800 0.019 0.000 2.096 80 Q HA -0.235 4.109 4.340 0.006 0.000 0.204 80 Q C 1.635 177.665 176.000 0.051 0.000 0.982 80 Q CA 2.337 58.157 55.803 0.028 0.000 0.850 80 Q CB -0.235 28.513 28.738 0.016 0.000 0.901 80 Q HN 0.699 nan 8.270 nan 0.000 0.422 81 E N -0.793 119.444 120.200 0.061 0.000 2.463 81 E HA -0.166 4.187 4.350 0.006 0.000 0.201 81 E C 0.397 177.079 176.600 0.137 0.000 1.045 81 E CA 1.222 57.674 56.400 0.086 0.000 0.872 81 E CB -0.107 29.646 29.700 0.088 0.000 0.797 81 E HN 0.390 nan 8.360 nan 0.000 0.538 82 D N 0.564 121.060 120.400 0.160 0.000 2.348 82 D HA 0.021 4.665 4.640 0.006 0.000 0.211 82 D C 0.157 176.619 176.300 0.270 0.000 0.998 82 D CA 0.014 54.178 54.000 0.275 0.000 0.873 82 D CB 0.059 41.001 40.800 0.236 0.000 0.925 82 D HN 0.202 nan 8.370 nan 0.000 0.524 83 I N 1.906 122.572 120.570 0.159 0.000 2.849 83 I HA 0.104 4.277 4.170 0.006 0.000 0.288 83 I C 0.537 176.723 176.117 0.116 0.000 1.156 83 I CA 0.006 61.388 61.300 0.136 0.000 1.394 83 I CB -0.835 37.211 38.000 0.076 0.000 1.462 83 I HN -0.065 nan 8.210 nan 0.000 0.587 84 A N 4.126 127.036 122.820 0.149 0.000 2.536 84 A HA 0.806 5.130 4.320 0.006 0.000 0.293 84 A C -0.517 176.995 177.584 -0.119 0.000 1.119 84 A CA -0.679 51.336 52.037 -0.036 0.000 0.654 84 A CB 0.843 19.728 19.000 -0.192 0.000 1.291 84 A HN 0.296 nan 8.150 nan 0.000 0.439 85 T N 1.033 115.426 114.554 -0.268 0.000 2.829 85 T HA 0.615 4.969 4.350 0.006 0.000 0.282 85 T C -1.346 173.019 174.700 -0.558 0.000 0.990 85 T CA 0.351 62.289 62.100 -0.269 0.000 1.028 85 T CB 0.234 68.980 68.868 -0.203 0.000 0.951 85 T HN 0.333 nan 8.240 nan 0.000 0.460 86 Y N 1.609 121.814 120.300 -0.159 0.000 2.387 86 Y HA 0.648 5.201 4.550 0.005 0.000 0.336 86 Y C -0.407 175.391 175.900 -0.169 0.000 1.067 86 Y CA -1.321 56.785 58.100 0.010 0.000 1.114 86 Y CB 1.072 39.631 38.460 0.164 0.000 1.208 86 Y HN 0.525 nan 8.280 nan 0.000 0.458 87 F N 1.702 121.933 119.950 0.467 0.000 2.551 87 F HA 0.605 5.136 4.527 0.006 0.000 0.316 87 F C -0.234 175.726 175.800 0.265 0.000 1.089 87 F CA -1.245 56.968 58.000 0.355 0.000 0.915 87 F CB 1.359 40.539 39.000 0.301 0.000 1.186 87 F HN 0.575 nan 8.300 nan 0.000 0.456 88 c N 1.934 120.599 118.600 0.108 0.000 2.397 88 c HA 0.891 5.464 4.570 0.006 0.000 0.343 88 c C -0.716 173.312 174.090 -0.103 0.000 1.188 88 c CA -0.575 55.461 56.329 -0.488 0.000 1.992 88 c CB 1.497 43.316 42.510 -1.152 0.000 2.358 88 c HN 0.852 nan 8.230 nan 0.000 0.518 89 Q N 1.381 121.041 119.800 -0.234 0.000 2.391 89 Q HA 0.480 4.824 4.340 0.006 0.000 0.279 89 Q C -1.910 173.922 176.000 -0.280 0.000 1.028 89 Q CA -0.017 55.633 55.803 -0.256 0.000 0.836 89 Q CB 2.520 31.106 28.738 -0.253 0.000 1.414 89 Q HN 1.015 nan 8.270 nan 0.000 0.397 90 Q N 0.351 119.979 119.800 -0.288 0.000 2.337 90 Q HA 0.723 5.067 4.340 0.006 0.000 0.266 90 Q C -0.037 175.844 176.000 -0.199 0.000 1.023 90 Q CA -0.445 55.231 55.803 -0.211 0.000 0.829 90 Q CB 1.673 30.308 28.738 -0.170 0.000 1.306 90 Q HN 0.685 nan 8.270 nan 0.000 0.449 91 G N 1.853 110.559 108.800 -0.158 0.000 3.393 91 G HA2 -0.028 3.936 3.960 0.006 0.000 0.255 91 G HA3 -0.028 3.936 3.960 0.006 0.000 0.255 91 G C 0.576 175.356 174.900 -0.200 0.000 1.097 91 G CA 0.148 45.138 45.100 -0.184 0.000 0.780 91 G HN 0.714 nan 8.290 nan 0.000 0.540 92 N N 0.677 119.309 118.700 -0.113 0.000 2.009 92 N HA 0.062 4.806 4.740 0.006 0.000 0.195 92 N C 1.269 176.739 175.510 -0.067 0.000 1.076 92 N CA 2.086 55.114 53.050 -0.037 0.000 0.863 92 N CB -0.232 38.309 38.487 0.090 0.000 1.062 92 N HN 0.275 nan 8.380 nan 0.000 0.425 93 T N 0.083 114.610 114.554 -0.046 0.000 2.925 93 T HA 0.557 4.911 4.350 0.006 0.000 0.285 93 T C -0.162 174.501 174.700 -0.062 0.000 1.021 93 T CA -0.737 61.337 62.100 -0.044 0.000 1.042 93 T CB 0.502 69.359 68.868 -0.017 0.000 1.037 93 T HN 0.217 nan 8.240 nan 0.000 0.481 94 L N 3.428 124.618 121.223 -0.054 0.000 2.375 94 L HA 0.465 4.809 4.340 0.006 0.000 0.271 94 L C -1.439 175.408 176.870 -0.039 0.000 1.107 94 L CA -1.736 53.071 54.840 -0.055 0.000 0.806 94 L CB 1.015 43.045 42.059 -0.048 0.000 1.146 94 L HN 0.618 nan 8.230 nan 0.000 0.447 95 P HA 0.210 nan 4.420 nan 0.000 0.274 95 P C -1.040 176.214 177.300 -0.077 0.000 1.231 95 P CA -0.651 62.421 63.100 -0.046 0.000 0.790 95 P CB 0.649 32.334 31.700 -0.025 0.000 0.951 96 R N 0.880 121.313 120.500 -0.111 0.000 2.590 96 R HA 0.347 4.691 4.340 0.006 0.000 0.274 96 R C 0.454 176.617 176.300 -0.228 0.000 1.061 96 R CA 0.122 56.099 56.100 -0.205 0.000 1.081 96 R CB -0.141 30.000 30.300 -0.266 0.000 0.984 96 R HN 0.606 nan 8.270 nan 0.000 0.448 97 T N -0.639 113.746 114.554 -0.282 0.000 2.906 97 T HA 0.659 5.012 4.350 0.006 0.000 0.295 97 T C -0.420 174.112 174.700 -0.279 0.000 1.061 97 T CA -0.763 61.238 62.100 -0.166 0.000 1.000 97 T CB 1.142 69.981 68.868 -0.050 0.000 1.103 97 T HN 0.307 nan 8.240 nan 0.000 0.486 98 F N 0.056 119.995 119.950 -0.019 0.000 2.557 98 F HA 0.754 5.285 4.527 0.007 0.000 0.336 98 F C 1.139 176.975 175.800 0.059 0.000 1.058 98 F CA -0.769 57.238 58.000 0.013 0.000 0.988 98 F CB 1.424 40.417 39.000 -0.011 0.000 1.275 98 F HN 0.973 nan 8.300 nan 0.000 0.488 99 G N -0.406 108.594 108.800 0.335 0.000 2.451 99 G HA2 0.415 4.379 3.960 0.006 0.000 0.303 99 G HA3 0.415 4.379 3.960 0.006 0.000 0.303 99 G C 0.903 175.995 174.900 0.319 0.000 1.166 99 G CA -0.289 44.952 45.100 0.236 0.000 0.884 99 G HN 0.923 nan 8.290 nan 0.000 0.514 100 G N -0.268 108.655 108.800 0.206 0.000 2.507 100 G HA2 0.343 4.307 3.960 0.006 0.000 0.221 100 G HA3 0.343 4.307 3.960 0.006 0.000 0.221 100 G C 1.111 176.115 174.900 0.173 0.000 1.119 100 G CA 1.183 46.395 45.100 0.187 0.000 0.751 100 G HN 2.130 nan 8.290 nan 0.000 0.574 101 G N -2.983 105.841 108.800 0.040 0.000 2.650 101 G HA2 0.265 4.229 3.960 0.006 0.000 0.686 101 G HA3 0.265 4.229 3.960 0.006 0.000 0.686 101 G C -0.629 174.186 174.900 -0.142 0.000 1.205 101 G CA -0.265 44.625 45.100 -0.349 0.000 0.781 101 G HN 0.758 nan 8.290 nan 0.000 0.648 102 T N 1.722 116.200 114.554 -0.126 0.000 2.965 102 T HA 0.490 4.844 4.350 0.006 0.000 0.306 102 T C 0.000 174.739 174.700 0.064 0.000 0.991 102 T CA -0.610 61.504 62.100 0.023 0.000 1.001 102 T CB 1.465 70.398 68.868 0.108 0.000 0.984 102 T HN 0.710 nan 8.240 nan 0.000 0.446 103 K N 4.677 125.103 120.400 0.043 0.000 2.227 103 K HA 0.501 4.824 4.320 0.006 0.000 0.280 103 K C -0.327 176.345 176.600 0.121 0.000 1.041 103 K CA -0.629 55.703 56.287 0.075 0.000 0.905 103 K CB 0.622 33.149 32.500 0.044 0.000 1.068 103 K HN 0.526 nan 8.250 nan 0.000 0.470 104 L N 3.541 124.869 121.223 0.175 0.000 2.418 104 L HA 0.286 4.630 4.340 0.006 0.000 0.265 104 L C 0.001 176.949 176.870 0.130 0.000 1.143 104 L CA -0.236 54.696 54.840 0.152 0.000 0.809 104 L CB 0.931 43.105 42.059 0.192 0.000 1.124 104 L HN 0.774 nan 8.230 nan 0.000 0.456 105 E N 1.501 121.777 120.200 0.127 0.000 2.335 105 E HA 0.474 4.828 4.350 0.006 0.000 0.280 105 E C -1.303 175.391 176.600 0.156 0.000 0.918 105 E CA -0.726 55.766 56.400 0.153 0.000 0.765 105 E CB 1.377 31.215 29.700 0.231 0.000 1.218 105 E HN 0.401 nan 8.360 nan 0.000 0.425 106 I N 2.811 123.465 120.570 0.140 0.000 2.496 106 I HA 0.167 4.341 4.170 0.006 0.000 0.285 106 I C 0.393 176.626 176.117 0.193 0.000 1.080 106 I CA -0.549 60.824 61.300 0.121 0.000 1.404 106 I CB 0.587 38.625 38.000 0.063 0.000 1.403 106 I HN 0.418 nan 8.210 nan 0.000 0.539 107 K N 6.583 127.067 120.400 0.141 0.000 2.355 107 K HA 0.355 4.679 4.320 0.006 0.000 0.270 107 K C -0.079 176.462 176.600 -0.099 0.000 1.003 107 K CA -0.115 56.248 56.287 0.126 0.000 0.957 107 K CB 0.623 33.168 32.500 0.075 0.000 0.939 107 K HN 0.665 nan 8.250 nan 0.000 0.482 108 R N -0.342 119.897 120.500 -0.434 0.000 2.733 108 R HA 0.545 4.889 4.340 0.006 0.000 0.272 108 R C -1.565 174.420 176.300 -0.525 0.000 1.029 108 R CA -1.013 54.789 56.100 -0.496 0.000 0.888 108 R CB 0.783 30.778 30.300 -0.510 0.000 1.251 108 R HN 0.531 nan 8.270 nan 0.000 0.464 109 A N 1.494 124.144 122.820 -0.283 0.000 2.498 109 A HA 0.166 4.490 4.320 0.006 0.000 0.239 109 A C -0.523 176.986 177.584 -0.125 0.000 1.068 109 A CA 0.137 52.084 52.037 -0.150 0.000 0.766 109 A CB -0.218 18.739 19.000 -0.073 0.000 1.003 109 A HN 0.677 nan 8.150 nan 0.000 0.497 110 D N 0.358 120.773 120.400 0.024 0.000 2.478 110 D HA 0.406 5.050 4.640 0.006 0.000 0.234 110 D C 0.165 176.588 176.300 0.205 0.000 1.154 110 D CA 1.904 56.018 54.000 0.191 0.000 0.874 110 D CB 0.573 41.470 40.800 0.161 0.000 1.198 110 D HN 0.826 nan 8.370 nan 0.000 0.455 111 A N 1.076 124.111 122.820 0.358 0.000 2.456 111 A HA 0.659 4.983 4.320 0.006 0.000 0.288 111 A C -0.520 177.293 177.584 0.381 0.000 1.042 111 A CA -0.588 51.630 52.037 0.301 0.000 0.738 111 A CB 1.172 20.320 19.000 0.246 0.000 1.266 111 A HN 0.563 nan 8.150 nan 0.000 0.407 112 A N 3.895 126.883 122.820 0.280 0.000 2.371 112 A HA 0.747 5.070 4.320 0.006 0.000 0.257 112 A C -2.285 175.368 177.584 0.115 0.000 1.089 112 A CA -1.312 50.854 52.037 0.216 0.000 0.794 112 A CB -0.266 18.841 19.000 0.178 0.000 1.029 112 A HN 0.582 nan 8.150 nan 0.000 0.488 113 P HA 0.159 nan 4.420 nan 0.000 0.276 113 P C -0.448 176.888 177.300 0.059 0.000 1.235 113 P CA 0.120 63.243 63.100 0.039 0.000 0.772 113 P CB 0.555 32.110 31.700 -0.242 0.000 0.871 114 T N 3.040 117.661 114.554 0.111 0.000 2.779 114 T HA 0.265 4.618 4.350 0.006 0.000 0.296 114 T C 0.300 175.058 174.700 0.097 0.000 0.938 114 T CA -0.046 62.108 62.100 0.088 0.000 1.119 114 T CB 0.131 69.057 68.868 0.097 0.000 0.891 114 T HN 0.120 nan 8.240 nan 0.000 0.526 115 V N 3.409 123.359 119.914 0.060 0.000 2.555 115 V HA 0.647 4.770 4.120 0.006 0.000 0.302 115 V C -0.105 176.015 176.094 0.044 0.000 1.038 115 V CA -0.813 61.521 62.300 0.057 0.000 0.887 115 V CB 2.127 33.943 31.823 -0.011 0.000 0.991 115 V HN 0.910 nan 8.190 nan 0.000 0.434 116 S N 4.163 119.915 115.700 0.086 0.000 2.571 116 S HA 0.725 5.199 4.470 0.006 0.000 0.284 116 S C -0.683 173.865 174.600 -0.087 0.000 1.128 116 S CA -0.379 57.798 58.200 -0.037 0.000 0.970 116 S CB 2.043 65.292 63.200 0.081 0.000 1.039 116 S HN 0.681 nan 8.310 nan 0.000 0.485 117 I N 2.151 122.550 120.570 -0.284 0.000 2.707 117 I HA 0.775 4.949 4.170 0.006 0.000 0.309 117 I C -1.848 174.002 176.117 -0.445 0.000 1.001 117 I CA -0.778 60.467 61.300 -0.092 0.000 1.129 117 I CB 1.003 39.078 38.000 0.124 0.000 1.308 117 I HN 0.587 nan 8.210 nan 0.000 0.466 118 F N 4.920 124.859 119.950 -0.019 0.000 2.588 118 F HA 0.516 5.040 4.527 -0.006 0.000 0.314 118 F C -2.494 173.144 175.800 -0.269 0.000 1.134 118 F CA -1.709 56.190 58.000 -0.169 0.000 0.961 118 F CB 1.499 40.394 39.000 -0.174 0.000 1.239 118 F HN 0.220 nan 8.300 nan 0.000 0.448 119 P HA 0.323 nan 4.420 nan 0.000 0.281 119 P C -2.641 174.512 177.300 -0.244 0.000 1.249 119 P CA -1.616 61.177 63.100 -0.511 0.000 0.810 119 P CB 0.370 31.622 31.700 -0.747 0.000 1.008 120 P HA -0.013 nan 4.420 nan 0.000 0.261 120 P C 0.035 177.228 177.300 -0.178 0.000 1.183 120 P CA 0.405 63.330 63.100 -0.291 0.000 0.761 120 P CB -0.067 31.315 31.700 -0.529 0.000 0.785 121 S N 1.779 117.399 115.700 -0.133 0.000 2.573 121 S HA 0.030 4.504 4.470 0.006 0.000 0.277 121 S C 1.637 176.193 174.600 -0.073 0.000 1.346 121 S CA 0.174 58.323 58.200 -0.086 0.000 1.034 121 S CB 0.407 63.563 63.200 -0.074 0.000 0.879 121 S HN 0.513 nan 8.310 nan 0.000 0.528 122 S N 2.113 117.787 115.700 -0.043 0.000 2.359 122 S HA -0.285 4.189 4.470 0.006 0.000 0.222 122 S C 1.439 176.019 174.600 -0.033 0.000 1.038 122 S CA 1.634 59.818 58.200 -0.027 0.000 1.051 122 S CB -1.219 61.973 63.200 -0.012 0.000 0.944 122 S HN 0.835 nan 8.310 nan 0.000 0.433 123 E N 1.600 121.779 120.200 -0.035 0.000 2.086 123 E HA -0.273 4.080 4.350 0.006 0.000 0.205 123 E C 2.290 178.863 176.600 -0.044 0.000 1.027 123 E CA 1.871 58.250 56.400 -0.035 0.000 0.830 123 E CB -0.559 29.120 29.700 -0.035 0.000 0.751 123 E HN 0.846 nan 8.360 nan 0.000 0.456 124 Q N 0.373 120.135 119.800 -0.063 0.000 2.096 124 Q HA -0.186 4.157 4.340 0.006 0.000 0.204 124 Q C 2.140 178.095 176.000 -0.075 0.000 0.982 124 Q CA 1.384 57.140 55.803 -0.078 0.000 0.850 124 Q CB -0.139 28.532 28.738 -0.111 0.000 0.901 124 Q HN 0.346 nan 8.270 nan 0.000 0.422 125 L N 0.101 121.279 121.223 -0.074 0.000 2.046 125 L HA -0.162 4.181 4.340 0.006 0.000 0.208 125 L C 2.397 179.253 176.870 -0.024 0.000 1.077 125 L CA 1.567 56.376 54.840 -0.052 0.000 0.747 125 L CB -0.724 41.320 42.059 -0.025 0.000 0.896 125 L HN 0.259 nan 8.230 nan 0.000 0.432 126 T N -1.185 113.357 114.554 -0.020 0.000 2.946 126 T HA -0.147 4.207 4.350 0.006 0.000 0.271 126 T C 2.020 176.711 174.700 -0.015 0.000 1.104 126 T CA 1.394 63.487 62.100 -0.012 0.000 1.114 126 T CB -0.138 68.723 68.868 -0.012 0.000 0.867 126 T HN 0.274 nan 8.240 nan 0.000 0.513 127 S N -0.164 115.521 115.700 -0.025 0.000 2.446 127 S HA 0.311 4.785 4.470 0.006 0.000 0.225 127 S C 1.957 176.544 174.600 -0.022 0.000 1.016 127 S CA 0.697 58.881 58.200 -0.026 0.000 0.943 127 S CB 0.025 63.203 63.200 -0.037 0.000 0.786 127 S HN 0.754 nan 8.310 nan 0.000 0.508 128 G N 0.449 109.236 108.800 -0.021 0.000 2.184 128 G HA2 -0.053 3.911 3.960 0.006 0.000 0.206 128 G HA3 -0.053 3.911 3.960 0.006 0.000 0.206 128 G C 0.116 175.003 174.900 -0.022 0.000 0.995 128 G CA -0.369 44.724 45.100 -0.011 0.000 0.651 128 G HN 0.836 nan 8.290 nan 0.000 0.511 129 G N -0.737 108.034 108.800 -0.049 0.000 2.519 129 G HA2 0.872 4.835 3.960 0.006 0.000 0.307 129 G HA3 0.872 4.835 3.960 0.006 0.000 0.307 129 G C -0.549 174.267 174.900 -0.139 0.000 1.266 129 G CA 0.038 45.092 45.100 -0.077 0.000 0.970 129 G HN 1.602 nan 8.290 nan 0.000 0.481 130 A N 0.997 123.697 122.820 -0.200 0.000 2.411 130 A HA 0.756 5.080 4.320 0.006 0.000 0.285 130 A C -0.178 177.190 177.584 -0.360 0.000 1.129 130 A CA -0.442 51.369 52.037 -0.376 0.000 0.736 130 A CB 1.379 19.964 19.000 -0.693 0.000 1.186 130 A HN 0.681 nan 8.150 nan 0.000 0.445 131 S N 0.579 116.097 115.700 -0.303 0.000 2.525 131 S HA 0.656 5.130 4.470 0.006 0.000 0.290 131 S C -0.273 174.174 174.600 -0.255 0.000 1.152 131 S CA -0.402 57.644 58.200 -0.257 0.000 1.072 131 S CB 1.441 64.526 63.200 -0.192 0.000 1.027 131 S HN 0.654 nan 8.310 nan 0.000 0.500 132 V N 3.752 123.536 119.914 -0.218 0.000 2.444 132 V HA 0.488 4.612 4.120 0.006 0.000 0.294 132 V C -0.392 175.731 176.094 0.047 0.000 1.022 132 V CA -0.635 61.634 62.300 -0.052 0.000 0.850 132 V CB 1.567 33.415 31.823 0.042 0.000 0.992 132 V HN 0.651 nan 8.190 nan 0.000 0.426 133 V N 3.333 123.322 119.914 0.125 0.000 2.630 133 V HA 0.577 4.701 4.120 0.006 0.000 0.305 133 V C -0.267 175.977 176.094 0.250 0.000 1.046 133 V CA -0.493 61.855 62.300 0.080 0.000 0.934 133 V CB 1.922 33.567 31.823 -0.297 0.000 1.003 133 V HN 0.982 nan 8.190 nan 0.000 0.451 134 c N 5.044 123.731 118.600 0.145 0.000 2.516 134 c HA 0.692 5.265 4.570 0.006 0.000 0.338 134 c C -1.185 172.956 174.090 0.085 0.000 1.132 134 c CA -0.623 55.773 56.329 0.112 0.000 1.310 134 c CB 0.103 42.602 42.510 -0.019 0.000 1.898 134 c HN 0.668 nan 8.230 nan 0.000 0.452 135 F N 5.535 125.618 119.950 0.221 0.000 2.443 135 F HA 0.718 5.259 4.527 0.023 0.000 0.335 135 F C -0.075 175.793 175.800 0.113 0.000 1.104 135 F CA -1.035 57.058 58.000 0.156 0.000 1.013 135 F CB 1.567 40.687 39.000 0.200 0.000 1.136 135 F HN 0.293 nan 8.300 nan 0.000 0.470 136 L N 5.083 126.495 121.223 0.314 0.000 2.366 136 L HA 0.415 4.759 4.340 0.006 0.000 0.266 136 L C -0.612 176.476 176.870 0.363 0.000 1.010 136 L CA -0.304 54.675 54.840 0.232 0.000 0.879 136 L CB 0.449 42.572 42.059 0.107 0.000 1.228 136 L HN 0.417 nan 8.230 nan 0.000 0.439 137 N N 2.020 120.887 118.700 0.278 0.000 2.370 137 N HA 0.372 5.116 4.740 0.006 0.000 0.303 137 N C -0.394 175.223 175.510 0.179 0.000 1.103 137 N CA -0.890 52.276 53.050 0.193 0.000 0.848 137 N CB 1.394 39.916 38.487 0.058 0.000 1.235 137 N HN 0.383 nan 8.380 nan 0.000 0.496 138 N N -0.209 118.520 118.700 0.047 0.000 2.641 138 N HA -0.211 4.533 4.740 0.006 0.000 0.267 138 N C -1.422 174.155 175.510 0.112 0.000 1.087 138 N CA 0.660 53.720 53.050 0.017 0.000 0.731 138 N CB -1.472 37.037 38.487 0.036 0.000 0.886 138 N HN 0.498 nan 8.380 nan 0.000 0.547 139 F N -1.543 118.466 119.950 0.097 0.000 2.603 139 F HA 0.865 5.393 4.527 0.002 0.000 0.317 139 F C -0.702 175.237 175.800 0.232 0.000 1.066 139 F CA -1.509 56.535 58.000 0.073 0.000 0.941 139 F CB 1.418 40.324 39.000 -0.156 0.000 1.291 139 F HN 0.025 nan 8.300 nan 0.000 0.472 140 Y N 2.503 123.034 120.300 0.386 0.000 2.521 140 Y HA 0.571 5.122 4.550 0.001 0.000 0.332 140 Y C -2.935 173.267 175.900 0.503 0.000 1.121 140 Y CA -2.624 55.702 58.100 0.377 0.000 1.037 140 Y CB 2.337 40.941 38.460 0.241 0.000 1.330 140 Y HN 0.536 nan 8.280 nan 0.000 0.452 141 P HA 0.035 nan 4.420 nan 0.000 0.281 141 P C -0.316 176.927 177.300 -0.094 0.000 1.274 141 P CA 0.343 63.268 63.100 -0.291 0.000 0.794 141 P CB 1.082 32.695 31.700 -0.145 0.000 1.201 142 K N -0.877 119.243 120.400 -0.468 0.000 2.044 142 K HA 0.007 4.331 4.320 0.006 0.000 0.204 142 K C 0.237 176.846 176.600 0.015 0.000 1.049 142 K CA 0.548 56.556 56.287 -0.465 0.000 0.945 142 K CB -0.856 30.907 32.500 -1.229 0.000 0.724 142 K HN 0.195 nan 8.250 nan 0.000 0.440 143 D N 1.593 121.955 120.400 -0.063 0.000 2.648 143 D HA 0.022 4.666 4.640 0.006 0.000 0.229 143 D C -0.237 176.146 176.300 0.139 0.000 1.119 143 D CA 0.992 54.999 54.000 0.011 0.000 0.850 143 D CB 0.717 41.501 40.800 -0.027 0.000 1.169 143 D HN 0.343 nan 8.370 nan 0.000 0.489 144 I N 1.481 122.130 120.570 0.131 0.000 2.752 144 I HA 0.105 4.279 4.170 0.006 0.000 0.290 144 I C -1.382 174.795 176.117 0.101 0.000 1.507 144 I CA -0.581 60.774 61.300 0.092 0.000 1.038 144 I CB 1.750 39.679 38.000 -0.118 0.000 1.390 144 I HN 0.217 nan 8.210 nan 0.000 0.435 145 N N 5.573 124.299 118.700 0.044 0.000 2.443 145 N HA 0.732 5.476 4.740 0.006 0.000 0.295 145 N C -1.778 173.730 175.510 -0.003 0.000 1.076 145 N CA -0.488 52.591 53.050 0.048 0.000 0.919 145 N CB 1.941 40.447 38.487 0.032 0.000 1.176 145 N HN 0.299 nan 8.380 nan 0.000 0.487 146 V N 2.599 122.521 119.914 0.014 0.000 2.638 146 V HA 0.412 4.536 4.120 0.006 0.000 0.306 146 V C -0.561 175.496 176.094 -0.061 0.000 1.052 146 V CA -0.752 61.505 62.300 -0.072 0.000 0.885 146 V CB 1.819 33.597 31.823 -0.074 0.000 0.999 146 V HN 0.657 nan 8.190 nan 0.000 0.424 147 K N 3.179 123.484 120.400 -0.159 0.000 2.427 147 K HA 0.518 4.841 4.320 0.006 0.000 0.252 147 K C -1.910 174.586 176.600 -0.174 0.000 0.931 147 K CA -0.589 55.656 56.287 -0.070 0.000 0.793 147 K CB 1.818 34.304 32.500 -0.023 0.000 1.211 147 K HN 0.582 nan 8.250 nan 0.000 0.426 148 W N 3.086 124.389 121.300 0.007 0.000 2.438 148 W HA 0.445 5.109 4.660 0.006 0.000 0.324 148 W C -0.124 176.383 176.519 -0.020 0.000 1.119 148 W CA -0.416 56.932 57.345 0.005 0.000 1.221 148 W CB 1.273 30.746 29.460 0.022 0.000 1.253 148 W HN 0.306 nan 8.180 nan 0.000 0.555 149 K N 2.972 123.482 120.400 0.184 0.000 2.435 149 K HA 0.707 5.030 4.320 0.006 0.000 0.251 149 K C -1.138 175.445 176.600 -0.028 0.000 0.954 149 K CA -0.956 55.359 56.287 0.048 0.000 0.820 149 K CB 2.420 34.910 32.500 -0.016 0.000 1.292 149 K HN 0.331 nan 8.250 nan 0.000 0.436 150 I N 1.385 121.873 120.570 -0.138 0.000 2.478 150 I HA 0.159 4.333 4.170 0.006 0.000 0.287 150 I C -0.612 175.370 176.117 -0.225 0.000 1.042 150 I CA -0.783 60.311 61.300 -0.344 0.000 1.067 150 I CB 1.922 39.626 38.000 -0.493 0.000 1.233 150 I HN 0.619 nan 8.210 nan 0.000 0.431 151 D N 4.392 124.653 120.400 -0.231 0.000 2.782 151 D HA -0.199 4.444 4.640 0.006 0.000 0.230 151 D C 0.816 177.068 176.300 -0.079 0.000 1.165 151 D CA 1.901 55.831 54.000 -0.117 0.000 0.664 151 D CB -0.947 39.833 40.800 -0.033 0.000 1.056 151 D HN 1.210 nan 8.370 nan 0.000 0.423 152 G N -1.048 107.697 108.800 -0.092 0.000 2.694 152 G HA2 0.001 3.965 3.960 0.006 0.000 0.247 152 G HA3 0.001 3.965 3.960 0.006 0.000 0.247 152 G C 0.064 174.939 174.900 -0.042 0.000 0.989 152 G CA 0.390 45.455 45.100 -0.058 0.000 1.252 152 G HN 0.563 nan 8.290 nan 0.000 0.483 153 S N 0.611 116.289 115.700 -0.037 0.000 2.862 153 S HA 0.608 5.082 4.470 0.006 0.000 0.300 153 S C -0.640 173.961 174.600 0.001 0.000 1.240 153 S CA -0.627 57.560 58.200 -0.022 0.000 1.025 153 S CB 0.668 63.847 63.200 -0.034 0.000 1.340 153 S HN 0.659 nan 8.310 nan 0.000 0.544 154 E N 1.037 121.239 120.200 0.004 0.000 2.283 154 E HA 0.673 5.026 4.350 0.006 0.000 0.271 154 E C -0.345 176.277 176.600 0.035 0.000 1.031 154 E CA -0.422 55.994 56.400 0.028 0.000 0.868 154 E CB 0.526 30.239 29.700 0.021 0.000 1.094 154 E HN 0.178 nan 8.360 nan 0.000 0.401 155 R N 1.845 122.390 120.500 0.075 0.000 2.797 155 R HA 0.077 4.421 4.340 0.006 0.000 0.230 155 R C -0.157 176.192 176.300 0.081 0.000 1.591 155 R CA -0.040 56.102 56.100 0.069 0.000 1.501 155 R CB 0.138 30.507 30.300 0.115 0.000 1.524 155 R HN 0.598 nan 8.270 nan 0.000 0.711 156 Q N -0.225 119.608 119.800 0.055 0.000 2.062 156 Q HA -0.044 4.300 4.340 0.006 0.000 0.196 156 Q C 0.854 176.871 176.000 0.029 0.000 0.967 156 Q CA 0.946 56.783 55.803 0.057 0.000 0.832 156 Q CB -0.008 28.757 28.738 0.045 0.000 0.899 156 Q HN 0.362 nan 8.270 nan 0.000 0.442 157 N N -0.019 118.684 118.700 0.004 0.000 2.445 157 N HA 0.143 4.887 4.740 0.006 0.000 0.264 157 N C 0.910 176.386 175.510 -0.058 0.000 1.227 157 N CA 0.932 53.973 53.050 -0.015 0.000 0.963 157 N CB 0.918 39.399 38.487 -0.011 0.000 1.188 157 N HN 0.262 nan 8.380 nan 0.000 0.491 158 G N -1.292 107.467 108.800 -0.067 0.000 2.184 158 G HA2 -0.236 3.728 3.960 0.006 0.000 0.264 158 G HA3 -0.236 3.728 3.960 0.006 0.000 0.264 158 G C -0.282 174.507 174.900 -0.184 0.000 0.975 158 G CA 0.629 45.659 45.100 -0.117 0.000 0.642 158 G HN 0.668 nan 8.290 nan 0.000 0.536 159 V N 0.636 120.458 119.914 -0.155 0.000 2.644 159 V HA 0.796 4.919 4.120 0.006 0.000 0.295 159 V C 0.151 176.211 176.094 -0.056 0.000 1.053 159 V CA -0.601 61.597 62.300 -0.170 0.000 0.987 159 V CB 1.755 33.542 31.823 -0.061 0.000 1.006 159 V HN 0.321 nan 8.190 nan 0.000 0.472 160 L N 4.232 125.428 121.223 -0.045 0.000 2.516 160 L HA 0.494 4.837 4.340 0.006 0.000 0.267 160 L C -0.578 176.278 176.870 -0.022 0.000 0.957 160 L CA -0.035 54.799 54.840 -0.011 0.000 0.860 160 L CB 1.872 43.912 42.059 -0.032 0.000 1.265 160 L HN 0.737 nan 8.230 nan 0.000 0.403 161 N N 1.531 120.207 118.700 -0.041 0.000 2.404 161 N HA 0.795 5.538 4.740 0.006 0.000 0.297 161 N C -1.251 174.052 175.510 -0.345 0.000 1.163 161 N CA -0.707 52.168 53.050 -0.291 0.000 0.864 161 N CB 2.062 40.226 38.487 -0.538 0.000 1.247 161 N HN 0.423 nan 8.380 nan 0.000 0.510 162 S N 0.728 116.096 115.700 -0.553 0.000 2.572 162 S HA 0.427 4.901 4.470 0.006 0.000 0.274 162 S C -1.931 172.532 174.600 -0.227 0.000 1.150 162 S CA -0.681 57.400 58.200 -0.198 0.000 0.944 162 S CB 0.659 63.844 63.200 -0.024 0.000 1.071 162 S HN 0.487 nan 8.310 nan 0.000 0.479 163 W N 3.616 124.985 121.300 0.114 0.000 2.632 163 W HA 0.346 5.008 4.660 0.004 0.000 0.328 163 W C 0.434 177.012 176.519 0.098 0.000 1.044 163 W CA -0.810 56.610 57.345 0.124 0.000 1.225 163 W CB 1.733 31.272 29.460 0.132 0.000 1.396 163 W HN 0.745 nan 8.180 nan 0.000 0.499 164 T N -1.071 113.648 114.554 0.274 0.000 2.882 164 T HA 0.090 4.443 4.350 0.006 0.000 0.287 164 T C -0.133 174.661 174.700 0.156 0.000 1.014 164 T CA -0.525 61.663 62.100 0.147 0.000 1.049 164 T CB 1.832 70.724 68.868 0.039 0.000 1.001 164 T HN 0.186 nan 8.240 nan 0.000 0.525 165 D N 0.388 120.825 120.400 0.062 0.000 2.357 165 D HA 0.043 4.686 4.640 0.006 0.000 0.242 165 D C 0.224 176.381 176.300 -0.239 0.000 1.153 165 D CA -0.299 53.705 54.000 0.006 0.000 0.918 165 D CB 0.707 41.506 40.800 -0.001 0.000 1.181 165 D HN 0.646 nan 8.370 nan 0.000 0.435 166 Q N 1.991 121.436 119.800 -0.592 0.000 2.320 166 Q HA -0.106 4.238 4.340 0.006 0.000 0.311 166 Q C -0.482 175.287 176.000 -0.386 0.000 1.083 166 Q CA 0.141 55.379 55.803 -0.941 0.000 1.001 166 Q CB 0.275 28.472 28.738 -0.901 0.000 1.074 166 Q HN 0.463 nan 8.270 nan 0.000 0.379 167 D N 1.921 122.136 120.400 -0.309 0.000 2.474 167 D HA -0.087 4.557 4.640 0.006 0.000 0.232 167 D C 0.347 176.573 176.300 -0.123 0.000 1.177 167 D CA 0.769 54.671 54.000 -0.163 0.000 0.876 167 D CB 0.832 41.555 40.800 -0.128 0.000 1.208 167 D HN 0.527 nan 8.370 nan 0.000 0.464 168 S N 1.826 117.478 115.700 -0.080 0.000 2.404 168 S HA 0.005 4.478 4.470 0.006 0.000 0.223 168 S C 2.074 176.649 174.600 -0.042 0.000 1.040 168 S CA 0.834 59.002 58.200 -0.053 0.000 0.957 168 S CB -0.614 62.563 63.200 -0.038 0.000 0.826 168 S HN 0.645 nan 8.310 nan 0.000 0.491 169 K N 2.712 123.088 120.400 -0.040 0.000 1.969 169 K HA -0.066 4.258 4.320 0.006 0.000 0.220 169 K C 0.861 177.442 176.600 -0.033 0.000 1.040 169 K CA 1.695 57.964 56.287 -0.031 0.000 0.981 169 K CB -1.712 30.771 32.500 -0.029 0.000 0.746 169 K HN 0.654 nan 8.250 nan 0.000 0.444 170 D N -1.039 119.340 120.400 -0.035 0.000 2.414 170 D HA 0.266 4.910 4.640 0.006 0.000 0.251 170 D C -0.384 175.892 176.300 -0.039 0.000 1.252 170 D CA -0.195 53.786 54.000 -0.032 0.000 0.999 170 D CB 0.989 41.776 40.800 -0.023 0.000 1.093 170 D HN 0.089 nan 8.370 nan 0.000 0.515 171 S N -0.909 114.775 115.700 -0.026 0.000 2.257 171 S HA 0.350 4.824 4.470 0.006 0.000 0.191 171 S C -0.092 174.576 174.600 0.113 0.000 1.386 171 S CA -0.664 57.536 58.200 0.001 0.000 1.233 171 S CB -0.537 62.669 63.200 0.009 0.000 1.138 171 S HN 0.666 nan 8.310 nan 0.000 0.483 172 T N -1.066 113.504 114.554 0.026 0.000 2.919 172 T HA 0.785 5.138 4.350 0.006 0.000 0.282 172 T C -0.940 173.677 174.700 -0.138 0.000 1.020 172 T CA -0.528 61.621 62.100 0.082 0.000 0.994 172 T CB 1.006 69.884 68.868 0.017 0.000 1.180 172 T HN 0.165 nan 8.240 nan 0.000 0.566 173 Y N -0.919 119.185 120.300 -0.326 0.000 2.576 173 Y HA 0.707 5.260 4.550 0.005 0.000 0.346 173 Y C 0.240 175.724 175.900 -0.693 0.000 1.018 173 Y CA -0.834 57.019 58.100 -0.412 0.000 1.050 173 Y CB 2.797 41.014 38.460 -0.405 0.000 1.280 173 Y HN 0.838 nan 8.280 nan 0.000 0.474 174 S N 2.349 117.941 115.700 -0.179 0.000 2.599 174 S HA 0.734 5.207 4.470 0.006 0.000 0.287 174 S C -1.408 173.284 174.600 0.154 0.000 1.105 174 S CA -0.861 57.292 58.200 -0.077 0.000 0.899 174 S CB 1.932 65.108 63.200 -0.039 0.000 1.100 174 S HN 0.631 nan 8.310 nan 0.000 0.482 175 M N 2.004 121.755 119.600 0.251 0.000 2.484 175 M HA 0.594 5.078 4.480 0.006 0.000 0.289 175 M C -1.707 174.623 176.300 0.051 0.000 1.206 175 M CA -0.376 54.935 55.300 0.018 0.000 0.892 175 M CB 2.107 34.648 32.600 -0.099 0.000 1.712 175 M HN 0.618 nan 8.290 nan 0.000 0.462 176 S N 2.376 118.040 115.700 -0.060 0.000 2.659 176 S HA 0.559 5.032 4.470 0.006 0.000 0.312 176 S C -1.200 173.384 174.600 -0.026 0.000 1.114 176 S CA -0.422 57.848 58.200 0.117 0.000 1.063 176 S CB 1.545 64.899 63.200 0.256 0.000 0.996 176 S HN 0.750 nan 8.310 nan 0.000 0.478 177 S N 3.334 119.078 115.700 0.074 0.000 2.525 177 S HA 0.781 5.255 4.470 0.006 0.000 0.290 177 S C -0.797 173.981 174.600 0.297 0.000 1.152 177 S CA -0.231 58.085 58.200 0.194 0.000 1.072 177 S CB 1.122 64.539 63.200 0.361 0.000 1.027 177 S HN 0.749 nan 8.310 nan 0.000 0.500 178 T N 4.611 119.243 114.554 0.129 0.000 3.011 178 T HA 0.384 4.738 4.350 0.006 0.000 0.303 178 T C -1.351 173.102 174.700 -0.411 0.000 0.997 178 T CA -0.421 61.623 62.100 -0.092 0.000 1.007 178 T CB 1.130 69.939 68.868 -0.099 0.000 1.017 178 T HN 0.529 nan 8.240 nan 0.000 0.443 179 L N 3.927 124.675 121.223 -0.792 0.000 2.264 179 L HA 0.619 4.963 4.340 0.006 0.000 0.289 179 L C -0.269 176.335 176.870 -0.443 0.000 1.044 179 L CA 0.237 54.570 54.840 -0.845 0.000 0.807 179 L CB 1.025 42.304 42.059 -1.300 0.000 1.192 179 L HN 0.615 nan 8.230 nan 0.000 0.425 180 T N 6.595 120.968 114.554 -0.302 0.000 2.788 180 T HA 0.610 4.964 4.350 0.006 0.000 0.296 180 T C -0.073 174.538 174.700 -0.148 0.000 1.009 180 T CA -0.308 61.669 62.100 -0.204 0.000 0.949 180 T CB 0.524 69.300 68.868 -0.153 0.000 0.946 180 T HN 0.412 nan 8.240 nan 0.000 0.453 181 L N 1.908 123.055 121.223 -0.126 0.000 2.267 181 L HA 0.740 5.084 4.340 0.006 0.000 0.264 181 L C 0.755 177.605 176.870 -0.034 0.000 1.021 181 L CA -1.325 53.486 54.840 -0.048 0.000 0.861 181 L CB 1.501 43.577 42.059 0.027 0.000 1.443 181 L HN 0.558 nan 8.230 nan 0.000 0.475 182 T N -3.541 111.026 114.554 0.021 0.000 2.902 182 T HA 0.217 4.571 4.350 0.006 0.000 0.283 182 T C 0.615 175.363 174.700 0.080 0.000 1.009 182 T CA -0.790 61.324 62.100 0.024 0.000 1.051 182 T CB 1.770 70.656 68.868 0.031 0.000 0.999 182 T HN 0.673 nan 8.240 nan 0.000 0.474 183 K N 0.996 121.433 120.400 0.062 0.000 2.173 183 K HA -0.279 4.045 4.320 0.006 0.000 0.207 183 K C 1.537 178.247 176.600 0.184 0.000 1.046 183 K CA 2.210 58.577 56.287 0.135 0.000 0.929 183 K CB -0.371 32.174 32.500 0.075 0.000 0.720 183 K HN 0.788 nan 8.250 nan 0.000 0.453 184 D N 0.481 120.953 120.400 0.119 0.000 2.077 184 D HA -0.180 4.463 4.640 0.006 0.000 0.193 184 D C 1.479 177.857 176.300 0.130 0.000 0.989 184 D CA 1.833 55.894 54.000 0.101 0.000 0.831 184 D CB 0.021 40.862 40.800 0.068 0.000 0.979 184 D HN 0.376 nan 8.370 nan 0.000 0.449 185 E N -1.391 118.901 120.200 0.153 0.000 2.204 185 E HA -0.178 4.176 4.350 0.006 0.000 0.194 185 E C 1.839 178.630 176.600 0.318 0.000 0.989 185 E CA 0.460 56.982 56.400 0.204 0.000 0.824 185 E CB -0.246 29.556 29.700 0.171 0.000 0.756 185 E HN 0.481 nan 8.360 nan 0.000 0.477 186 Y N 2.228 122.630 120.300 0.170 0.000 2.145 186 Y HA -0.157 4.397 4.550 0.006 0.000 0.286 186 Y C 1.525 177.588 175.900 0.272 0.000 1.145 186 Y CA 1.561 59.789 58.100 0.213 0.000 1.148 186 Y CB 0.045 38.534 38.460 0.048 0.000 0.981 186 Y HN -0.083 nan 8.280 nan 0.000 0.507 187 E N -0.173 120.034 120.200 0.012 0.000 2.516 187 E HA -0.051 4.303 4.350 0.006 0.000 0.199 187 E C 1.597 178.160 176.600 -0.063 0.000 1.069 187 E CA 0.021 56.366 56.400 -0.092 0.000 0.876 187 E CB -0.022 29.687 29.700 0.015 0.000 0.843 187 E HN 0.393 nan 8.360 nan 0.000 0.530 188 R N 0.152 120.643 120.500 -0.015 0.000 2.317 188 R HA 0.114 4.458 4.340 0.006 0.000 0.208 188 R C -0.367 175.629 176.300 -0.507 0.000 0.914 188 R CA 0.284 56.280 56.100 -0.174 0.000 1.060 188 R CB 0.276 30.500 30.300 -0.127 0.000 1.015 188 R HN 0.185 nan 8.270 nan 0.000 0.498 189 H N -2.407 116.614 119.070 -0.082 0.000 2.961 189 H HA 0.150 4.710 4.556 0.006 0.000 0.371 189 H C 0.121 175.337 175.328 -0.186 0.000 1.190 189 H CA -0.713 55.230 56.048 -0.174 0.000 1.138 189 H CB 1.657 31.235 29.762 -0.306 0.000 1.816 189 H HN -0.216 nan 8.280 nan 0.000 0.551 190 N N 0.109 118.741 118.700 -0.112 0.000 2.413 190 N HA 0.038 4.782 4.740 0.006 0.000 0.193 190 N C 0.098 175.514 175.510 -0.157 0.000 1.043 190 N CA 0.523 53.525 53.050 -0.079 0.000 0.910 190 N CB 0.429 38.880 38.487 -0.060 0.000 1.111 190 N HN 0.356 nan 8.380 nan 0.000 0.452 191 S N -0.160 115.380 115.700 -0.267 0.000 2.528 191 S HA 0.281 4.754 4.470 0.006 0.000 0.277 191 S C -1.387 172.840 174.600 -0.621 0.000 1.297 191 S CA -0.242 57.756 58.200 -0.337 0.000 1.052 191 S CB -0.160 62.912 63.200 -0.214 0.000 0.917 191 S HN 0.260 nan 8.310 nan 0.000 0.492 192 Y N 2.016 121.999 120.300 -0.527 0.000 2.350 192 Y HA 0.401 4.954 4.550 0.006 0.000 0.338 192 Y C 0.577 176.297 175.900 -0.299 0.000 0.961 192 Y CA -0.565 57.290 58.100 -0.409 0.000 1.100 192 Y CB 2.156 40.270 38.460 -0.576 0.000 1.179 192 Y HN 0.432 nan 8.280 nan 0.000 0.454 193 T N 2.837 117.403 114.554 0.020 0.000 2.886 193 T HA 0.350 4.704 4.350 0.006 0.000 0.292 193 T C -1.461 173.167 174.700 -0.120 0.000 1.012 193 T CA -0.548 61.528 62.100 -0.040 0.000 0.982 193 T CB 1.190 70.010 68.868 -0.080 0.000 1.018 193 T HN 0.718 nan 8.240 nan 0.000 0.451 194 c N 3.726 122.166 118.600 -0.267 0.000 2.319 194 c HA 0.670 5.244 4.570 0.006 0.000 0.323 194 c C -0.485 173.396 174.090 -0.348 0.000 1.277 194 c CA -0.371 55.611 56.329 -0.578 0.000 1.517 194 c CB -0.384 41.755 42.510 -0.619 0.000 2.206 194 c HN 0.953 nan 8.230 nan 0.000 0.486 195 E N 3.481 123.474 120.200 -0.344 0.000 2.218 195 E HA 0.608 4.962 4.350 0.006 0.000 0.263 195 E C -0.913 175.572 176.600 -0.191 0.000 0.879 195 E CA -0.252 56.026 56.400 -0.203 0.000 0.762 195 E CB 1.907 31.523 29.700 -0.139 0.000 1.166 195 E HN 0.828 nan 8.360 nan 0.000 0.415 196 A N 3.018 125.748 122.820 -0.150 0.000 2.323 196 A HA 0.363 4.687 4.320 0.006 0.000 0.305 196 A C -0.245 177.286 177.584 -0.089 0.000 1.275 196 A CA -0.532 51.423 52.037 -0.137 0.000 0.804 196 A CB 1.338 20.235 19.000 -0.173 0.000 1.152 196 A HN 0.427 nan 8.150 nan 0.000 0.487 197 T N 1.669 116.189 114.554 -0.058 0.000 2.845 197 T HA 0.449 4.803 4.350 0.006 0.000 0.288 197 T C -0.583 174.135 174.700 0.029 0.000 0.980 197 T CA -0.123 61.967 62.100 -0.017 0.000 1.071 197 T CB 0.116 68.975 68.868 -0.015 0.000 0.941 197 T HN 0.699 nan 8.240 nan 0.000 0.487 198 H N 3.861 122.878 119.070 -0.087 0.000 2.877 198 H HA 0.258 4.821 4.556 0.011 0.000 0.347 198 H C -0.491 174.818 175.328 -0.033 0.000 1.042 198 H CA -0.986 55.010 56.048 -0.087 0.000 1.276 198 H CB 1.131 30.811 29.762 -0.137 0.000 1.681 198 H HN 0.444 nan 8.280 nan 0.000 0.521 199 K N 3.683 123.869 120.400 -0.357 0.000 1.981 199 K HA -0.003 4.320 4.320 0.006 0.000 0.220 199 K C 0.424 176.802 176.600 -0.369 0.000 1.176 199 K CA 0.456 56.578 56.287 -0.276 0.000 1.181 199 K CB -0.317 32.066 32.500 -0.195 0.000 1.218 199 K HN 0.732 nan 8.250 nan 0.000 0.260 200 T N -1.835 112.586 114.554 -0.222 0.000 3.664 200 T HA 0.011 4.365 4.350 0.006 0.000 0.301 200 T C -0.879 173.816 174.700 -0.007 0.000 0.877 200 T CA 0.036 62.080 62.100 -0.095 0.000 0.864 200 T CB 0.087 68.959 68.868 0.007 0.000 1.209 200 T HN 0.395 nan 8.240 nan 0.000 0.764 201 S N -0.737 114.949 115.700 -0.023 0.000 2.614 201 S HA 0.405 4.879 4.470 0.006 0.000 0.280 201 S C 0.987 175.580 174.600 -0.012 0.000 1.111 201 S CA 0.507 58.705 58.200 -0.003 0.000 0.847 201 S CB 0.858 64.069 63.200 0.018 0.000 1.079 201 S HN 0.324 nan 8.310 nan 0.000 0.452 202 T N 0.554 115.103 114.554 -0.009 0.000 2.894 202 T HA 0.178 4.531 4.350 0.006 0.000 0.258 202 T C 0.902 175.596 174.700 -0.010 0.000 1.043 202 T CA 1.053 63.146 62.100 -0.011 0.000 1.141 202 T CB -0.759 68.104 68.868 -0.009 0.000 0.873 202 T HN 1.084 nan 8.240 nan 0.000 0.449 203 S N 3.127 118.822 115.700 -0.007 0.000 2.465 203 S HA 0.541 5.015 4.470 0.006 0.000 0.279 203 S C -2.878 171.716 174.600 -0.010 0.000 1.201 203 S CA -1.549 56.645 58.200 -0.010 0.000 1.053 203 S CB 0.686 63.881 63.200 -0.008 0.000 0.953 203 S HN 0.178 nan 8.310 nan 0.000 0.488 204 P HA 0.183 nan 4.420 nan 0.000 0.268 204 P C -0.463 176.817 177.300 -0.033 0.000 1.204 204 P CA -0.327 62.755 63.100 -0.029 0.000 0.768 204 P CB 0.178 31.852 31.700 -0.043 0.000 0.842 205 I N 2.841 123.390 120.570 -0.036 0.000 2.366 205 I HA 0.024 4.198 4.170 0.006 0.000 0.302 205 I C 0.857 176.941 176.117 -0.056 0.000 1.194 205 I CA -0.338 60.942 61.300 -0.035 0.000 1.667 205 I CB -0.416 37.567 38.000 -0.029 0.000 1.501 205 I HN 0.130 nan 8.210 nan 0.000 0.776 206 V N 6.729 126.609 119.914 -0.055 0.000 2.740 206 V HA 0.198 4.322 4.120 0.006 0.000 0.303 206 V C 0.064 176.121 176.094 -0.062 0.000 1.054 206 V CA 0.333 62.590 62.300 -0.072 0.000 1.106 206 V CB 0.659 32.446 31.823 -0.061 0.000 0.957 206 V HN 0.534 nan 8.190 nan 0.000 0.486 207 K N 4.866 125.220 120.400 -0.077 0.000 2.469 207 K HA 0.749 5.073 4.320 0.006 0.000 0.254 207 K C -0.780 175.802 176.600 -0.030 0.000 0.939 207 K CA -0.336 55.923 56.287 -0.047 0.000 0.812 207 K CB 2.149 34.619 32.500 -0.049 0.000 1.301 207 K HN 0.992 nan 8.250 nan 0.000 0.433 208 S N -0.038 115.679 115.700 0.029 0.000 2.694 208 S HA 0.803 5.277 4.470 0.006 0.000 0.273 208 S C -1.416 173.297 174.600 0.187 0.000 1.180 208 S CA -1.007 57.226 58.200 0.056 0.000 0.864 208 S CB 1.079 64.246 63.200 -0.055 0.000 1.198 208 S HN 0.671 nan 8.310 nan 0.000 0.499 209 F N -1.086 118.917 119.950 0.088 0.000 2.744 209 F HA 0.725 5.256 4.527 0.005 0.000 0.311 209 F C -2.081 173.798 175.800 0.130 0.000 1.144 209 F CA -0.987 57.066 58.000 0.088 0.000 0.938 209 F CB 0.787 39.839 39.000 0.087 0.000 1.292 209 F HN 0.561 nan 8.300 nan 0.000 0.444 210 N N 2.169 121.046 118.700 0.295 0.000 2.392 210 N HA 0.375 5.119 4.740 0.006 0.000 0.283 210 N C 0.485 176.197 175.510 0.336 0.000 1.003 210 N CA -0.711 52.453 53.050 0.191 0.000 0.892 210 N CB 2.512 41.053 38.487 0.089 0.000 1.193 210 N HN 0.716 nan 8.380 nan 0.000 0.487 211 R N 1.403 122.090 120.500 0.312 0.000 2.096 211 R HA -0.200 4.144 4.340 0.006 0.000 0.240 211 R C 1.291 177.683 176.300 0.153 0.000 1.139 211 R CA 1.994 58.257 56.100 0.272 0.000 0.952 211 R CB -0.149 30.232 30.300 0.134 0.000 0.854 211 R HN 0.635 nan 8.270 nan 0.000 0.436 212 N N 1.089 119.847 118.700 0.097 0.000 2.453 212 N HA -0.182 4.562 4.740 0.006 0.000 0.183 212 N C 0.643 176.194 175.510 0.068 0.000 1.041 212 N CA 1.261 54.349 53.050 0.063 0.000 0.900 212 N CB -0.219 38.288 38.487 0.033 0.000 0.961 212 N HN 0.473 nan 8.380 nan 0.000 0.443 213 E N -1.356 118.900 120.200 0.093 0.000 2.405 213 E HA 0.249 4.603 4.350 0.006 0.000 0.214 213 E C -0.701 175.947 176.600 0.081 0.000 1.101 213 E CA -0.729 55.718 56.400 0.079 0.000 1.254 213 E CB -0.470 29.278 29.700 0.081 0.000 1.240 213 E HN 0.213 nan 8.360 nan 0.000 0.439 214 C N 0.000 119.348 119.300 0.079 0.000 2.653 214 C HA 0.000 4.464 4.460 0.006 0.000 0.325 214 C CA 0.000 59.055 59.018 0.062 0.000 1.963 214 C CB 0.000 27.783 27.740 0.072 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568