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 1len_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 1.149 121.385 120.200 0.061 0.000 2.331 2 E HA 0.690 5.031 4.350 -0.014 0.000 0.275 2 E C -0.899 175.744 176.600 0.071 0.000 0.895 2 E CA -1.182 55.263 56.400 0.075 0.000 0.753 2 E CB 2.490 32.258 29.700 0.114 0.000 1.216 2 E HN 0.695 nan 8.360 nan 0.000 0.434 3 T N -0.993 113.601 114.554 0.067 0.000 2.903 3 T HA 0.678 5.019 4.350 -0.014 0.000 0.299 3 T C -0.514 174.228 174.700 0.069 0.000 1.093 3 T CA -0.599 61.540 62.100 0.064 0.000 1.002 3 T CB 2.026 70.923 68.868 0.049 0.000 1.127 3 T HN 0.255 nan 8.240 nan 0.000 0.488 4 T N 1.663 116.258 114.554 0.068 0.000 2.933 4 T HA 0.761 5.103 4.350 -0.014 0.000 0.305 4 T C -1.209 173.517 174.700 0.042 0.000 1.092 4 T CA -0.693 61.455 62.100 0.080 0.000 1.008 4 T CB 1.824 70.757 68.868 0.108 0.000 1.102 4 T HN 0.866 nan 8.240 nan 0.000 0.469 5 S N 1.976 117.710 115.700 0.057 0.000 2.535 5 S HA 0.831 5.293 4.470 -0.014 0.000 0.272 5 S C -1.599 173.035 174.600 0.057 0.000 1.149 5 S CA -0.965 57.220 58.200 -0.025 0.000 0.888 5 S CB 1.267 64.458 63.200 -0.015 0.000 1.110 5 S HN 0.761 nan 8.310 nan 0.000 0.463 6 F N -0.772 119.122 119.950 -0.092 0.000 2.678 6 F HA 0.894 5.416 4.527 -0.008 0.000 0.308 6 F C -0.912 174.838 175.800 -0.085 0.000 1.118 6 F CA -0.795 57.148 58.000 -0.094 0.000 0.959 6 F CB 1.260 40.155 39.000 -0.176 0.000 1.305 6 F HN 0.511 nan 8.300 nan 0.000 0.443 7 S N 2.742 118.607 115.700 0.275 0.000 2.575 7 S HA 0.818 5.280 4.470 -0.014 0.000 0.278 7 S C -1.617 173.066 174.600 0.139 0.000 1.139 7 S CA -0.566 57.720 58.200 0.143 0.000 0.954 7 S CB 0.942 64.162 63.200 0.034 0.000 1.054 7 S HN 0.726 nan 8.310 nan 0.000 0.483 8 I N 4.680 125.293 120.570 0.071 0.000 2.476 8 I HA 0.253 4.415 4.170 -0.014 0.000 0.281 8 I C 1.117 177.111 176.117 -0.205 0.000 1.040 8 I CA -0.554 60.656 61.300 -0.150 0.000 1.094 8 I CB 2.010 39.781 38.000 -0.381 0.000 1.219 8 I HN 0.847 nan 8.210 nan 0.000 0.450 9 T N 1.299 115.769 114.554 -0.140 0.000 3.060 9 T HA 0.215 4.557 4.350 -0.014 0.000 0.249 9 T C 0.526 175.186 174.700 -0.067 0.000 1.079 9 T CA 0.265 62.325 62.100 -0.067 0.000 1.013 9 T CB 0.248 69.106 68.868 -0.018 0.000 0.975 9 T HN 0.485 nan 8.240 nan 0.000 0.518 10 K N 0.246 120.546 120.400 -0.168 0.000 2.571 10 K HA 0.448 4.759 4.320 -0.014 0.000 0.252 10 K C -1.897 174.621 176.600 -0.138 0.000 0.956 10 K CA -0.722 55.529 56.287 -0.059 0.000 0.822 10 K CB 1.377 33.880 32.500 0.005 0.000 1.286 10 K HN 0.095 nan 8.250 nan 0.000 0.439 11 F N 1.472 121.460 119.950 0.062 0.000 2.410 11 F HA 0.286 4.803 4.527 -0.016 0.000 0.348 11 F C 0.998 176.831 175.800 0.055 0.000 1.106 11 F CA -0.064 57.977 58.000 0.069 0.000 1.163 11 F CB 1.670 40.718 39.000 0.080 0.000 1.129 11 F HN 0.258 nan 8.300 nan 0.000 0.516 12 S N 4.183 120.011 115.700 0.213 0.000 2.592 12 S HA 0.166 4.628 4.470 -0.014 0.000 0.271 12 S C -1.449 173.244 174.600 0.155 0.000 1.326 12 S CA -0.982 57.302 58.200 0.141 0.000 1.024 12 S CB 1.145 64.406 63.200 0.102 0.000 0.921 12 S HN 0.406 nan 8.310 nan 0.000 0.527 13 P HA 0.030 nan 4.420 nan 0.000 0.221 13 P C -0.115 177.236 177.300 0.085 0.000 1.150 13 P CA 0.954 64.103 63.100 0.083 0.000 0.800 13 P CB 0.112 31.849 31.700 0.062 0.000 0.787 14 D N -0.408 120.050 120.400 0.096 0.000 2.456 14 D HA 0.150 4.781 4.640 -0.014 0.000 0.287 14 D C -0.606 175.767 176.300 0.121 0.000 1.186 14 D CA -0.380 53.681 54.000 0.101 0.000 0.916 14 D CB -0.252 40.588 40.800 0.067 0.000 1.029 14 D HN -0.290 nan 8.370 nan 0.000 0.498 15 Q N 1.607 121.527 119.800 0.201 0.000 2.566 15 Q HA 0.193 4.525 4.340 -0.014 0.000 0.221 15 Q C 0.823 176.899 176.000 0.127 0.000 1.195 15 Q CA 0.076 55.994 55.803 0.191 0.000 0.967 15 Q CB 0.775 29.708 28.738 0.325 0.000 1.337 15 Q HN 0.378 nan 8.270 nan 0.000 0.553 16 Q N 1.017 120.848 119.800 0.050 0.000 2.364 16 Q HA -0.115 4.217 4.340 -0.014 0.000 0.207 16 Q C 0.541 176.485 176.000 -0.094 0.000 0.970 16 Q CA 1.269 57.068 55.803 -0.006 0.000 0.888 16 Q CB 0.339 29.070 28.738 -0.012 0.000 0.951 16 Q HN 0.619 nan 8.270 nan 0.000 0.469 17 N N -0.880 117.738 118.700 -0.136 0.000 2.314 17 N HA 0.032 4.763 4.740 -0.014 0.000 0.200 17 N C -0.678 174.588 175.510 -0.407 0.000 1.135 17 N CA 0.132 53.000 53.050 -0.303 0.000 0.835 17 N CB 0.351 38.639 38.487 -0.333 0.000 0.989 17 N HN 0.022 nan 8.380 nan 0.000 0.478 18 L N 0.598 121.639 121.223 -0.303 0.000 2.333 18 L HA 0.572 4.904 4.340 -0.014 0.000 0.269 18 L C -0.337 176.228 176.870 -0.509 0.000 1.010 18 L CA -1.134 53.443 54.840 -0.438 0.000 0.818 18 L CB 1.902 43.639 42.059 -0.537 0.000 1.306 18 L HN -0.001 nan 8.230 nan 0.000 0.430 19 I N 2.281 122.542 120.570 -0.514 0.000 2.378 19 I HA 0.364 4.526 4.170 -0.014 0.000 0.291 19 I C -0.989 174.867 176.117 -0.435 0.000 0.992 19 I CA -0.315 60.775 61.300 -0.351 0.000 1.154 19 I CB 1.161 39.041 38.000 -0.199 0.000 1.315 19 I HN 0.265 nan 8.210 nan 0.000 0.448 20 F N 4.379 124.326 119.950 -0.005 0.000 2.443 20 F HA 0.536 5.048 4.527 -0.025 0.000 0.335 20 F C 0.215 176.021 175.800 0.011 0.000 1.104 20 F CA -0.443 57.564 58.000 0.012 0.000 1.013 20 F CB 1.437 40.455 39.000 0.031 0.000 1.136 20 F HN 0.355 nan 8.300 nan 0.000 0.470 21 Q N 1.112 121.032 119.800 0.200 0.000 2.394 21 Q HA 0.626 4.958 4.340 -0.014 0.000 0.273 21 Q C 0.357 176.420 176.000 0.105 0.000 1.089 21 Q CA -0.603 55.266 55.803 0.110 0.000 0.812 21 Q CB 2.611 31.383 28.738 0.057 0.000 1.353 21 Q HN 0.909 nan 8.270 nan 0.000 0.438 22 G N 1.977 110.816 108.800 0.065 0.000 2.550 22 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.277 22 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.277 22 G C -0.148 174.791 174.900 0.066 0.000 1.190 22 G CA 0.348 45.480 45.100 0.053 0.000 0.971 22 G HN 0.721 nan 8.290 nan 0.000 0.559 23 D N 1.958 122.404 120.400 0.076 0.000 2.328 23 D HA 0.358 4.990 4.640 -0.014 0.000 0.226 23 D C 1.468 177.876 176.300 0.179 0.000 1.066 23 D CA 0.963 55.016 54.000 0.088 0.000 0.861 23 D CB -0.430 40.426 40.800 0.093 0.000 0.912 23 D HN 0.767 nan 8.370 nan 0.000 0.521 24 G N 0.690 109.600 108.800 0.185 0.000 2.432 24 G HA2 0.326 4.278 3.960 -0.014 0.000 0.239 24 G HA3 0.326 4.278 3.960 -0.014 0.000 0.239 24 G C -0.465 174.465 174.900 0.051 0.000 1.291 24 G CA 0.046 45.277 45.100 0.219 0.000 0.863 24 G HN 0.162 nan 8.290 nan 0.000 0.560 25 Y N -1.232 118.858 120.300 -0.351 0.000 2.689 25 Y HA 0.731 5.268 4.550 -0.022 0.000 0.333 25 Y C -0.240 175.392 175.900 -0.446 0.000 1.208 25 Y CA -1.383 56.313 58.100 -0.672 0.000 1.055 25 Y CB 0.567 38.799 38.460 -0.380 0.000 1.304 25 Y HN 0.704 nan 8.280 nan 0.000 0.455 26 T N -0.348 113.970 114.554 -0.393 0.000 2.895 26 T HA 0.698 5.040 4.350 -0.014 0.000 0.283 26 T C -0.642 173.967 174.700 -0.153 0.000 1.014 26 T CA -0.511 61.449 62.100 -0.233 0.000 1.037 26 T CB 1.638 70.522 68.868 0.027 0.000 1.006 26 T HN 1.075 nan 8.240 nan 0.000 0.468 27 T N 1.170 115.627 114.554 -0.161 0.000 3.579 27 T HA 0.414 4.755 4.350 -0.014 0.000 0.360 27 T C -0.780 173.909 174.700 -0.019 0.000 1.285 27 T CA -0.604 61.469 62.100 -0.045 0.000 1.127 27 T CB 0.708 69.548 68.868 -0.048 0.000 1.244 27 T HN 0.912 nan 8.240 nan 0.000 0.476 28 K N 3.078 123.497 120.400 0.031 0.000 3.117 28 K HA -0.150 4.162 4.320 -0.014 0.000 0.269 28 K C 0.984 177.621 176.600 0.062 0.000 1.098 28 K CA 1.926 58.237 56.287 0.040 0.000 0.785 28 K CB -1.540 30.976 32.500 0.027 0.000 1.242 28 K HN 1.776 nan 8.250 nan 0.000 0.491 29 G N -1.020 107.839 108.800 0.098 0.000 2.205 29 G HA2 -0.405 3.547 3.960 -0.014 0.000 0.261 29 G HA3 -0.405 3.547 3.960 -0.014 0.000 0.261 29 G C -0.200 174.848 174.900 0.246 0.000 0.980 29 G CA 0.963 46.157 45.100 0.157 0.000 0.632 29 G HN 0.589 nan 8.290 nan 0.000 0.533 30 K N -0.645 119.829 120.400 0.124 0.000 2.340 30 K HA 0.846 5.158 4.320 -0.014 0.000 0.244 30 K C -0.687 175.771 176.600 -0.236 0.000 0.973 30 K CA -1.415 54.887 56.287 0.025 0.000 0.828 30 K CB 2.264 34.758 32.500 -0.010 0.000 1.226 30 K HN 0.398 nan 8.250 nan 0.000 0.437 31 L N 1.134 122.043 121.223 -0.522 0.000 2.265 31 L HA 0.402 4.734 4.340 -0.014 0.000 0.289 31 L C -1.143 175.514 176.870 -0.354 0.000 1.033 31 L CA 0.283 54.760 54.840 -0.604 0.000 0.814 31 L CB 1.163 42.626 42.059 -0.994 0.000 1.203 31 L HN 0.763 nan 8.230 nan 0.000 0.423 32 T N 6.871 121.179 114.554 -0.411 0.000 2.743 32 T HA 0.355 4.697 4.350 -0.014 0.000 0.292 32 T C 1.423 176.044 174.700 -0.132 0.000 0.972 32 T CA -0.224 61.682 62.100 -0.323 0.000 0.967 32 T CB 0.768 69.271 68.868 -0.608 0.000 0.926 32 T HN 0.597 nan 8.240 nan 0.000 0.459 33 L N 2.616 123.845 121.223 0.009 0.000 2.168 33 L HA 0.182 4.513 4.340 -0.014 0.000 0.203 33 L C 1.527 178.470 176.870 0.121 0.000 1.078 33 L CA 0.461 55.361 54.840 0.101 0.000 0.780 33 L CB 0.021 42.177 42.059 0.161 0.000 0.939 33 L HN 0.657 nan 8.230 nan 0.000 0.451 34 T N -2.891 111.730 114.554 0.112 0.000 2.916 34 T HA 0.454 4.796 4.350 -0.014 0.000 0.305 34 T C -0.654 174.112 174.700 0.110 0.000 1.119 34 T CA -0.954 61.218 62.100 0.119 0.000 1.008 34 T CB 2.637 71.570 68.868 0.109 0.000 1.129 34 T HN -0.143 nan 8.240 nan 0.000 0.480 35 K N 0.764 121.237 120.400 0.121 0.000 2.148 35 K HA 0.729 5.040 4.320 -0.014 0.000 0.239 35 K C 0.361 177.006 176.600 0.076 0.000 1.018 35 K CA -0.695 55.655 56.287 0.105 0.000 0.923 35 K CB 0.758 33.324 32.500 0.109 0.000 1.117 35 K HN 0.802 nan 8.250 nan 0.000 0.477 36 A N 1.570 124.427 122.820 0.062 0.000 3.037 36 A HA 0.287 4.598 4.320 -0.014 0.000 0.272 36 A C -0.397 177.213 177.584 0.044 0.000 1.723 36 A CA -0.383 51.686 52.037 0.052 0.000 1.413 36 A CB -1.151 17.875 19.000 0.043 0.000 1.112 36 A HN 0.386 nan 8.150 nan 0.000 0.606 37 V N -1.605 118.336 119.914 0.044 0.000 2.914 37 V HA 0.548 4.659 4.120 -0.014 0.000 0.314 37 V C -0.227 175.884 176.094 0.028 0.000 1.084 37 V CA -1.434 60.886 62.300 0.033 0.000 0.963 37 V CB 1.518 33.359 31.823 0.031 0.000 1.025 37 V HN 0.471 nan 8.190 nan 0.000 0.432 38 K N 1.138 121.550 120.400 0.020 0.000 2.355 38 K HA 0.301 4.612 4.320 -0.014 0.000 0.270 38 K C 0.586 177.192 176.600 0.011 0.000 1.003 38 K CA 0.614 56.907 56.287 0.011 0.000 0.957 38 K CB 0.825 33.330 32.500 0.009 0.000 0.939 38 K HN 1.010 nan 8.250 nan 0.000 0.482 39 S N 0.604 116.306 115.700 0.003 0.000 3.447 39 S HA -0.167 4.295 4.470 -0.014 0.000 0.371 39 S C -0.047 174.564 174.600 0.018 0.000 0.951 39 S CA 1.030 59.234 58.200 0.008 0.000 1.269 39 S CB -1.001 62.204 63.200 0.008 0.000 0.919 39 S HN 0.765 nan 8.310 nan 0.000 0.516 40 T N -0.396 114.173 114.554 0.026 0.000 2.888 40 T HA 0.797 5.139 4.350 -0.014 0.000 0.288 40 T C -0.890 173.834 174.700 0.041 0.000 1.063 40 T CA -0.095 62.025 62.100 0.032 0.000 1.010 40 T CB 1.964 70.854 68.868 0.037 0.000 1.214 40 T HN 0.614 nan 8.240 nan 0.000 0.533 41 V N 0.708 120.647 119.914 0.041 0.000 2.888 41 V HA 0.935 5.047 4.120 -0.014 0.000 0.309 41 V C -0.517 175.610 176.094 0.056 0.000 1.114 41 V CA 0.157 62.483 62.300 0.043 0.000 0.940 41 V CB 1.711 33.545 31.823 0.020 0.000 1.021 41 V HN 1.169 nan 8.190 nan 0.000 0.426 42 G N 5.394 114.236 108.800 0.071 0.000 2.667 42 G HA2 0.806 4.758 3.960 -0.014 0.000 0.298 42 G HA3 0.806 4.758 3.960 -0.014 0.000 0.298 42 G C -1.539 173.418 174.900 0.095 0.000 1.377 42 G CA -0.913 44.246 45.100 0.098 0.000 0.964 42 G HN 0.830 nan 8.290 nan 0.000 0.493 43 R N -0.215 120.354 120.500 0.115 0.000 2.740 43 R HA 0.795 5.126 4.340 -0.014 0.000 0.273 43 R C -1.231 175.149 176.300 0.133 0.000 0.998 43 R CA -1.030 55.141 56.100 0.117 0.000 0.900 43 R CB 2.672 33.031 30.300 0.099 0.000 1.223 43 R HN 0.790 nan 8.270 nan 0.000 0.466 44 A N 2.808 125.666 122.820 0.063 0.000 2.402 44 A HA 0.595 4.907 4.320 -0.014 0.000 0.291 44 A C -1.078 176.412 177.584 -0.158 0.000 1.051 44 A CA -0.665 51.315 52.037 -0.096 0.000 0.716 44 A CB 0.966 19.925 19.000 -0.068 0.000 1.223 44 A HN 0.534 nan 8.150 nan 0.000 0.425 45 L N 1.768 122.856 121.223 -0.226 0.000 2.334 45 L HA 0.449 4.781 4.340 -0.014 0.000 0.276 45 L C -0.385 176.376 176.870 -0.180 0.000 1.014 45 L CA -0.984 53.730 54.840 -0.210 0.000 0.815 45 L CB 1.520 43.474 42.059 -0.177 0.000 1.268 45 L HN 0.756 nan 8.230 nan 0.000 0.428 46 Y N 1.053 121.210 120.300 -0.239 0.000 2.526 46 Y HA -0.039 4.506 4.550 -0.008 0.000 0.330 46 Y C 1.555 177.324 175.900 -0.219 0.000 1.156 46 Y CA 0.191 58.138 58.100 -0.254 0.000 1.419 46 Y CB 1.382 39.718 38.460 -0.207 0.000 1.250 46 Y HN 0.752 nan 8.280 nan 0.000 0.540 47 S N 1.586 116.869 115.700 -0.695 0.000 2.428 47 S HA -0.041 4.421 4.470 -0.014 0.000 0.230 47 S C 0.579 174.967 174.600 -0.353 0.000 1.014 47 S CA 0.728 58.659 58.200 -0.448 0.000 0.957 47 S CB -0.691 62.279 63.200 -0.383 0.000 0.784 47 S HN 0.658 nan 8.310 nan 0.000 0.499 48 T N 4.540 118.849 114.554 -0.407 0.000 2.851 48 T HA 0.431 4.772 4.350 -0.014 0.000 0.298 48 T C -2.570 172.133 174.700 0.005 0.000 0.977 48 T CA -0.943 61.081 62.100 -0.126 0.000 1.126 48 T CB 0.947 69.822 68.868 0.012 0.000 0.916 48 T HN 0.209 nan 8.240 nan 0.000 0.529 49 P HA 0.260 nan 4.420 nan 0.000 0.271 49 P C -0.532 176.784 177.300 0.026 0.000 1.216 49 P CA -0.453 62.637 63.100 -0.018 0.000 0.776 49 P CB 0.439 32.104 31.700 -0.057 0.000 0.881 50 I N 2.188 122.778 120.570 0.034 0.000 2.392 50 I HA 0.195 4.356 4.170 -0.014 0.000 0.295 50 I C 0.617 176.792 176.117 0.098 0.000 0.985 50 I CA -0.385 60.955 61.300 0.066 0.000 1.221 50 I CB 0.730 38.750 38.000 0.033 0.000 1.366 50 I HN 0.449 nan 8.210 nan 0.000 0.467 51 H N 5.177 124.240 119.070 -0.011 0.000 2.911 51 H HA 0.252 4.800 4.556 -0.014 0.000 0.273 51 H C 0.654 175.988 175.328 0.010 0.000 1.157 51 H CA -0.211 55.818 56.048 -0.031 0.000 1.402 51 H CB 1.253 31.003 29.762 -0.020 0.000 1.463 51 H HN 0.577 nan 8.280 nan 0.000 0.475 52 I N 5.689 126.317 120.570 0.096 0.000 2.867 52 I HA 0.013 4.175 4.170 -0.014 0.000 0.265 52 I C -0.085 176.137 176.117 0.175 0.000 1.162 52 I CA 0.171 61.540 61.300 0.115 0.000 1.471 52 I CB 0.340 38.420 38.000 0.133 0.000 1.123 52 I HN 0.522 nan 8.210 nan 0.000 0.440 53 W N -0.473 120.774 121.300 -0.089 0.000 3.083 53 W HA 0.526 5.177 4.660 -0.014 0.000 0.333 53 W C -1.817 174.591 176.519 -0.186 0.000 1.217 53 W CA -1.149 56.138 57.345 -0.097 0.000 1.170 53 W CB 0.417 29.873 29.460 -0.006 0.000 1.437 53 W HN -0.231 nan 8.180 nan 0.000 0.557 54 D N 1.613 122.052 120.400 0.066 0.000 2.502 54 D HA 0.278 4.910 4.640 -0.014 0.000 0.249 54 D C 1.260 177.625 176.300 0.109 0.000 1.092 54 D CA -0.461 53.478 54.000 -0.102 0.000 0.839 54 D CB 1.996 42.752 40.800 -0.073 0.000 1.264 54 D HN 0.336 nan 8.370 nan 0.000 0.511 55 R N 2.436 122.904 120.500 -0.053 0.000 2.136 55 R HA -0.183 4.149 4.340 -0.014 0.000 0.242 55 R C 0.546 176.947 176.300 0.169 0.000 1.131 55 R CA 1.951 58.098 56.100 0.079 0.000 0.937 55 R CB -0.140 30.146 30.300 -0.023 0.000 0.863 55 R HN 0.633 nan 8.270 nan 0.000 0.435 56 D N -1.030 119.429 120.400 0.098 0.000 2.075 56 D HA -0.108 4.524 4.640 -0.014 0.000 0.196 56 D C 1.896 178.247 176.300 0.085 0.000 0.985 56 D CA 2.264 56.311 54.000 0.078 0.000 0.834 56 D CB -0.594 40.239 40.800 0.053 0.000 0.987 56 D HN 0.412 nan 8.370 nan 0.000 0.452 57 T N -2.865 111.741 114.554 0.086 0.000 3.054 57 T HA 0.303 4.644 4.350 -0.014 0.000 0.259 57 T C 1.733 176.493 174.700 0.100 0.000 1.092 57 T CA 0.790 62.937 62.100 0.077 0.000 1.121 57 T CB 0.273 69.177 68.868 0.060 0.000 0.912 57 T HN 0.312 nan 8.240 nan 0.000 0.489 58 G N 1.741 110.636 108.800 0.158 0.000 2.148 58 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.254 58 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.254 58 G C -0.136 174.863 174.900 0.166 0.000 0.981 58 G CA -0.018 45.196 45.100 0.190 0.000 0.670 58 G HN 0.665 nan 8.290 nan 0.000 0.528 59 N N -0.834 117.956 118.700 0.151 0.000 2.482 59 N HA 0.481 5.213 4.740 -0.014 0.000 0.260 59 N C -0.110 175.510 175.510 0.183 0.000 1.236 59 N CA 0.016 53.139 53.050 0.122 0.000 0.938 59 N CB 1.368 39.900 38.487 0.075 0.000 1.128 59 N HN 0.111 nan 8.380 nan 0.000 0.448 60 V N 0.848 120.861 119.914 0.165 0.000 2.735 60 V HA 0.574 4.686 4.120 -0.014 0.000 0.310 60 V C -0.045 176.180 176.094 0.218 0.000 1.061 60 V CA -1.025 61.413 62.300 0.231 0.000 0.913 60 V CB 1.575 33.540 31.823 0.237 0.000 1.005 60 V HN 0.780 nan 8.190 nan 0.000 0.428 61 A N 3.584 126.557 122.820 0.254 0.000 2.407 61 A HA 0.492 4.804 4.320 -0.014 0.000 0.248 61 A C 0.159 177.950 177.584 0.345 0.000 1.082 61 A CA -0.326 51.862 52.037 0.252 0.000 0.785 61 A CB -0.002 19.150 19.000 0.254 0.000 1.020 61 A HN 0.815 nan 8.150 nan 0.000 0.489 62 N N 0.615 119.454 118.700 0.232 0.000 2.498 62 N HA 0.646 5.378 4.740 -0.014 0.000 0.287 62 N C -0.844 174.814 175.510 0.247 0.000 1.097 62 N CA 0.238 53.385 53.050 0.162 0.000 0.973 62 N CB 1.172 39.684 38.487 0.041 0.000 1.153 62 N HN 0.587 nan 8.380 nan 0.000 0.472 63 F N -1.048 119.009 119.950 0.178 0.000 2.645 63 F HA 0.735 5.258 4.527 -0.007 0.000 0.310 63 F C -1.230 174.610 175.800 0.068 0.000 1.102 63 F CA -1.176 56.885 58.000 0.103 0.000 0.952 63 F CB 0.985 40.049 39.000 0.107 0.000 1.326 63 F HN 0.128 nan 8.300 nan 0.000 0.456 64 V N 1.031 121.114 119.914 0.282 0.000 2.733 64 V HA 0.743 4.855 4.120 -0.014 0.000 0.306 64 V C -1.497 174.654 176.094 0.095 0.000 1.084 64 V CA 0.089 62.465 62.300 0.128 0.000 0.905 64 V CB 1.944 33.768 31.823 0.002 0.000 1.010 64 V HN 1.268 nan 8.190 nan 0.000 0.424 65 T N 4.168 118.742 114.554 0.034 0.000 2.893 65 T HA 0.789 5.131 4.350 -0.014 0.000 0.291 65 T C -0.743 173.911 174.700 -0.076 0.000 1.028 65 T CA 0.187 62.241 62.100 -0.078 0.000 0.995 65 T CB 1.475 70.222 68.868 -0.201 0.000 1.051 65 T HN 1.427 nan 8.240 nan 0.000 0.470 66 S N 3.501 119.181 115.700 -0.034 0.000 2.547 66 S HA 0.905 5.367 4.470 -0.014 0.000 0.281 66 S C -1.083 173.569 174.600 0.087 0.000 1.118 66 S CA -0.796 57.356 58.200 -0.078 0.000 0.947 66 S CB 1.113 64.249 63.200 -0.106 0.000 1.053 66 S HN 0.805 nan 8.310 nan 0.000 0.482 67 F N -1.492 118.465 119.950 0.011 0.000 2.686 67 F HA 0.820 5.344 4.527 -0.005 0.000 0.311 67 F C -0.890 174.976 175.800 0.110 0.000 1.128 67 F CA -0.907 57.145 58.000 0.087 0.000 0.946 67 F CB 1.189 40.275 39.000 0.143 0.000 1.336 67 F HN 0.472 nan 8.300 nan 0.000 0.457 68 T N 2.565 117.333 114.554 0.358 0.000 2.807 68 T HA 0.697 5.039 4.350 -0.014 0.000 0.279 68 T C -1.321 173.575 174.700 0.327 0.000 0.993 68 T CA -0.412 61.813 62.100 0.210 0.000 0.970 68 T CB 1.116 70.052 68.868 0.114 0.000 0.950 68 T HN 0.668 nan 8.240 nan 0.000 0.441 69 F N 1.348 121.299 119.950 0.003 0.000 2.629 69 F HA 0.930 5.450 4.527 -0.011 0.000 0.316 69 F C -1.719 174.009 175.800 -0.121 0.000 1.081 69 F CA -1.300 56.623 58.000 -0.128 0.000 0.954 69 F CB 1.007 39.750 39.000 -0.429 0.000 1.337 69 F HN 0.304 nan 8.300 nan 0.000 0.474 70 V N 2.849 122.679 119.914 -0.140 0.000 2.841 70 V HA 0.494 4.606 4.120 -0.014 0.000 0.310 70 V C -0.699 175.390 176.094 -0.008 0.000 1.090 70 V CA -0.751 61.452 62.300 -0.162 0.000 0.930 70 V CB 2.093 33.877 31.823 -0.065 0.000 1.014 70 V HN 0.788 nan 8.190 nan 0.000 0.425 71 I N 3.090 123.675 120.570 0.026 0.000 2.378 71 I HA 0.457 4.619 4.170 -0.014 0.000 0.291 71 I C -1.029 175.125 176.117 0.062 0.000 0.992 71 I CA -0.249 61.122 61.300 0.119 0.000 1.154 71 I CB 1.834 39.980 38.000 0.243 0.000 1.315 71 I HN 0.523 nan 8.210 nan 0.000 0.448 72 D N 6.149 126.580 120.400 0.052 0.000 2.461 72 D HA 0.601 5.232 4.640 -0.014 0.000 0.240 72 D C -0.770 175.547 176.300 0.030 0.000 1.094 72 D CA -0.064 53.950 54.000 0.025 0.000 0.868 72 D CB 1.515 42.325 40.800 0.016 0.000 1.062 72 D HN 0.572 nan 8.370 nan 0.000 0.530 73 A N 4.024 126.854 122.820 0.017 0.000 2.330 73 A HA 0.668 4.980 4.320 -0.014 0.000 0.329 73 A C -1.719 175.851 177.584 -0.024 0.000 1.135 73 A CA -1.295 50.750 52.037 0.014 0.000 0.817 73 A CB 1.154 20.168 19.000 0.023 0.000 1.269 73 A HN 0.334 nan 8.150 nan 0.000 0.469 74 P HA -0.079 nan 4.420 nan 0.000 0.216 74 P C 0.414 177.637 177.300 -0.129 0.000 1.150 74 P CA 2.099 65.167 63.100 -0.052 0.000 0.843 74 P CB 0.143 31.830 31.700 -0.021 0.000 0.787 75 S N -5.061 110.522 115.700 -0.194 0.000 2.636 75 S HA 0.292 4.754 4.470 -0.014 0.000 0.266 75 S C 0.664 175.090 174.600 -0.291 0.000 1.147 75 S CA -0.480 57.523 58.200 -0.328 0.000 0.815 75 S CB 0.635 63.441 63.200 -0.657 0.000 1.119 75 S HN -0.231 nan 8.310 nan 0.000 0.470 76 S N 0.096 115.634 115.700 -0.270 0.000 2.474 76 S HA -0.002 4.460 4.470 -0.014 0.000 0.235 76 S C 1.017 175.601 174.600 -0.027 0.000 0.997 76 S CA 1.476 59.598 58.200 -0.130 0.000 0.949 76 S CB -0.710 62.434 63.200 -0.093 0.000 0.766 76 S HN 0.815 nan 8.310 nan 0.000 0.517 77 Y N 0.037 120.350 120.300 0.022 0.000 2.507 77 Y HA 0.548 5.090 4.550 -0.014 0.000 0.254 77 Y C 0.028 175.971 175.900 0.071 0.000 1.171 77 Y CA -1.432 56.692 58.100 0.039 0.000 1.238 77 Y CB -0.691 37.784 38.460 0.026 0.000 1.148 77 Y HN 0.065 nan 8.280 nan 0.000 0.525 78 N N 1.517 120.489 118.700 0.453 0.000 2.804 78 N HA 0.434 5.166 4.740 -0.014 0.000 0.251 78 N C -2.030 173.582 175.510 0.169 0.000 1.250 78 N CA -0.419 52.839 53.050 0.347 0.000 0.820 78 N CB 0.839 39.527 38.487 0.335 0.000 1.156 78 N HN 0.043 nan 8.380 nan 0.000 0.512 79 V N 0.219 120.257 119.914 0.206 0.000 2.752 79 V HA 0.986 5.098 4.120 -0.014 0.000 0.302 79 V C -0.479 175.747 176.094 0.220 0.000 1.133 79 V CA -1.046 61.356 62.300 0.169 0.000 0.919 79 V CB 0.871 32.780 31.823 0.143 0.000 1.026 79 V HN 0.604 nan 8.190 nan 0.000 0.429 80 A N 2.018 124.921 122.820 0.138 0.000 2.612 80 A HA 0.794 5.106 4.320 -0.014 0.000 0.293 80 A C -0.376 177.261 177.584 0.088 0.000 1.075 80 A CA -0.285 51.798 52.037 0.076 0.000 0.680 80 A CB 2.051 20.878 19.000 -0.288 0.000 1.279 80 A HN 0.691 nan 8.150 nan 0.000 0.411 81 D N -0.372 120.097 120.400 0.115 0.000 2.422 81 D HA 0.408 5.040 4.640 -0.014 0.000 0.218 81 D C 0.781 177.238 176.300 0.261 0.000 1.047 81 D CA 1.715 55.808 54.000 0.155 0.000 0.885 81 D CB 1.324 42.189 40.800 0.108 0.000 1.035 81 D HN 1.289 nan 8.370 nan 0.000 0.502 82 G N 0.314 109.274 108.800 0.267 0.000 2.369 82 G HA2 0.201 4.153 3.960 -0.014 0.000 0.295 82 G HA3 0.201 4.153 3.960 -0.014 0.000 0.295 82 G C -2.028 173.094 174.900 0.370 0.000 1.298 82 G CA -0.822 44.489 45.100 0.352 0.000 0.940 82 G HN 0.054 nan 8.290 nan 0.000 0.536 83 F N 0.688 120.771 119.950 0.222 0.000 2.588 83 F HA 0.864 5.384 4.527 -0.013 0.000 0.314 83 F C 0.061 175.978 175.800 0.195 0.000 1.069 83 F CA 0.262 58.346 58.000 0.140 0.000 0.931 83 F CB 2.541 41.563 39.000 0.036 0.000 1.260 83 F HN 1.145 nan 8.300 nan 0.000 0.465 84 T N 1.910 116.085 114.554 -0.631 0.000 2.883 84 T HA 0.554 4.896 4.350 -0.014 0.000 0.301 84 T C -1.637 172.743 174.700 -0.533 0.000 1.158 84 T CA -0.606 61.265 62.100 -0.381 0.000 1.007 84 T CB 1.458 70.244 68.868 -0.137 0.000 1.186 84 T HN 0.663 nan 8.240 nan 0.000 0.499 85 F N 4.259 124.038 119.950 -0.284 0.000 2.404 85 F HA 0.717 5.241 4.527 -0.006 0.000 0.354 85 F C -1.215 174.584 175.800 -0.001 0.000 1.122 85 F CA -1.709 56.168 58.000 -0.205 0.000 1.080 85 F CB 0.609 39.591 39.000 -0.031 0.000 1.131 85 F HN 0.727 nan 8.300 nan 0.000 0.471 86 F N 5.014 124.302 119.950 -1.104 0.000 2.629 86 F HA 0.815 5.318 4.527 -0.040 0.000 0.316 86 F C -1.925 173.392 175.800 -0.804 0.000 1.081 86 F CA -1.831 55.726 58.000 -0.739 0.000 0.954 86 F CB 1.149 39.865 39.000 -0.473 0.000 1.337 86 F HN 0.213 nan 8.300 nan 0.000 0.474 87 I N 2.305 122.680 120.570 -0.325 0.000 2.410 87 I HA 0.782 4.944 4.170 -0.014 0.000 0.286 87 I C -0.364 175.729 176.117 -0.040 0.000 1.009 87 I CA -0.629 60.514 61.300 -0.261 0.000 1.111 87 I CB 1.422 39.309 38.000 -0.188 0.000 1.262 87 I HN 1.021 nan 8.210 nan 0.000 0.443 88 A N 6.599 129.402 122.820 -0.029 0.000 2.564 88 A HA 0.941 5.253 4.320 -0.014 0.000 0.288 88 A C -2.843 174.742 177.584 0.002 0.000 1.164 88 A CA -1.460 50.600 52.037 0.039 0.000 0.712 88 A CB 0.910 19.999 19.000 0.149 0.000 1.303 88 A HN 0.418 nan 8.150 nan 0.000 0.418 89 P HA 0.263 nan 4.420 nan 0.000 0.270 89 P C 1.029 178.316 177.300 -0.021 0.000 1.223 89 P CA -0.361 62.734 63.100 -0.008 0.000 0.785 89 P CB 0.552 32.247 31.700 -0.008 0.000 0.923 90 V N 1.404 121.298 119.914 -0.034 0.000 2.380 90 V HA -0.233 3.878 4.120 -0.014 0.000 0.251 90 V C 1.429 177.497 176.094 -0.044 0.000 1.063 90 V CA 2.410 64.682 62.300 -0.046 0.000 1.055 90 V CB -1.001 30.789 31.823 -0.054 0.000 0.657 90 V HN 0.697 nan 8.190 nan 0.000 0.455 91 D N -1.432 118.946 120.400 -0.037 0.000 2.328 91 D HA -0.019 4.613 4.640 -0.014 0.000 0.226 91 D C 1.031 177.311 176.300 -0.032 0.000 1.066 91 D CA 0.152 54.130 54.000 -0.036 0.000 0.861 91 D CB -0.229 40.550 40.800 -0.034 0.000 0.912 91 D HN 0.372 nan 8.370 nan 0.000 0.521 92 T N 0.747 115.287 114.554 -0.023 0.000 2.905 92 T HA 0.062 4.403 4.350 -0.014 0.000 0.299 92 T C -0.106 174.577 174.700 -0.029 0.000 1.024 92 T CA 0.384 62.471 62.100 -0.022 0.000 1.151 92 T CB 0.508 69.394 68.868 0.030 0.000 0.987 92 T HN 0.009 nan 8.240 nan 0.000 0.535 93 K N 4.418 124.783 120.400 -0.058 0.000 2.295 93 K HA 0.579 4.891 4.320 -0.014 0.000 0.239 93 K C -2.583 173.956 176.600 -0.102 0.000 0.991 93 K CA -2.317 53.933 56.287 -0.062 0.000 0.845 93 K CB 1.521 33.987 32.500 -0.056 0.000 1.197 93 K HN 0.294 nan 8.250 nan 0.000 0.441 94 P HA 0.015 nan 4.420 nan 0.000 0.268 94 P C -0.754 176.461 177.300 -0.142 0.000 1.204 94 P CA -0.037 62.984 63.100 -0.132 0.000 0.768 94 P CB 0.772 32.425 31.700 -0.078 0.000 0.842 95 Q N 0.863 120.548 119.800 -0.192 0.000 2.681 95 Q HA 0.294 4.626 4.340 -0.014 0.000 0.174 95 Q C 0.211 176.128 176.000 -0.137 0.000 1.063 95 Q CA -0.216 55.483 55.803 -0.173 0.000 0.880 95 Q CB -0.580 28.023 28.738 -0.226 0.000 3.009 95 Q HN 0.308 nan 8.270 nan 0.000 0.427 96 T N 0.990 115.453 114.554 -0.152 0.000 2.932 96 T HA 0.303 4.645 4.350 -0.014 0.000 0.312 96 T C 0.508 175.219 174.700 0.018 0.000 1.071 96 T CA 0.189 62.225 62.100 -0.107 0.000 1.128 96 T CB 0.360 69.053 68.868 -0.292 0.000 0.984 96 T HN 0.557 nan 8.240 nan 0.000 0.549 97 G N 0.424 109.261 108.800 0.063 0.000 2.494 97 G HA2 0.539 4.491 3.960 -0.014 0.000 0.270 97 G HA3 0.539 4.491 3.960 -0.014 0.000 0.270 97 G C 0.923 175.928 174.900 0.176 0.000 1.423 97 G CA -0.169 44.985 45.100 0.090 0.000 1.055 97 G HN 1.117 nan 8.290 nan 0.000 0.536 98 G N -0.535 108.338 108.800 0.122 0.000 2.652 98 G HA2 -0.056 3.895 3.960 -0.014 0.000 0.318 98 G HA3 -0.056 3.895 3.960 -0.014 0.000 0.318 98 G C 1.600 176.594 174.900 0.158 0.000 1.295 98 G CA 1.222 46.389 45.100 0.111 0.000 0.999 98 G HN 1.817 nan 8.290 nan 0.000 0.548 99 G N -1.365 107.548 108.800 0.188 0.000 2.501 99 G HA2 0.002 3.954 3.960 -0.014 0.000 0.220 99 G HA3 0.002 3.954 3.960 -0.014 0.000 0.220 99 G C 1.399 176.403 174.900 0.173 0.000 1.114 99 G CA 1.702 46.955 45.100 0.254 0.000 0.757 99 G HN 0.648 nan 8.290 nan 0.000 0.559 100 Y N -0.550 119.865 120.300 0.192 0.000 2.546 100 Y HA 0.340 4.881 4.550 -0.014 0.000 0.287 100 Y C 1.576 177.489 175.900 0.022 0.000 1.158 100 Y CA -0.201 57.934 58.100 0.058 0.000 1.307 100 Y CB 0.159 38.618 38.460 -0.002 0.000 1.036 100 Y HN 0.009 nan 8.280 nan 0.000 0.532 101 L N -0.548 120.765 121.223 0.150 0.000 4.429 101 L HA -0.348 3.984 4.340 -0.014 0.000 0.422 101 L C 1.465 178.294 176.870 -0.068 0.000 1.149 101 L CA 0.650 55.519 54.840 0.048 0.000 0.972 101 L CB -2.002 40.078 42.059 0.035 0.000 2.059 101 L HN 0.484 nan 8.230 nan 0.000 0.870 102 G N -1.092 107.670 108.800 -0.063 0.000 2.189 102 G HA2 -0.338 3.613 3.960 -0.014 0.000 0.267 102 G HA3 -0.338 3.613 3.960 -0.014 0.000 0.267 102 G C 0.599 175.291 174.900 -0.346 0.000 0.975 102 G CA 0.844 45.848 45.100 -0.159 0.000 0.644 102 G HN 1.062 nan 8.290 nan 0.000 0.537 103 V N -4.662 114.974 119.914 -0.463 0.000 3.572 103 V HA 0.741 4.852 4.120 -0.014 0.000 0.260 103 V C 0.819 176.393 176.094 -0.867 0.000 1.324 103 V CA 0.355 62.153 62.300 -0.837 0.000 1.068 103 V CB -0.210 30.896 31.823 -1.194 0.000 0.837 103 V HN 0.264 nan 8.190 nan 0.000 0.450 104 F N 0.821 120.676 119.950 -0.158 0.000 2.654 104 F HA 0.606 5.132 4.527 -0.002 0.000 0.334 104 F C 0.768 176.440 175.800 -0.214 0.000 1.078 104 F CA -1.099 56.813 58.000 -0.146 0.000 0.986 104 F CB 1.599 40.537 39.000 -0.103 0.000 1.362 104 F HN -0.226 nan 8.300 nan 0.000 0.498 105 N N -1.082 117.581 118.700 -0.062 0.000 2.143 105 N HA 0.192 4.923 4.740 -0.014 0.000 0.222 105 N C -0.884 174.351 175.510 -0.458 0.000 1.264 105 N CA 0.003 52.804 53.050 -0.416 0.000 0.897 105 N CB 1.218 39.553 38.487 -0.253 0.000 1.092 105 N HN 0.424 nan 8.380 nan 0.000 0.516 106 S N -0.184 115.437 115.700 -0.131 0.000 2.587 106 S HA 0.226 4.687 4.470 -0.014 0.000 0.269 106 S C -0.540 174.030 174.600 -0.050 0.000 1.154 106 S CA -0.762 57.436 58.200 -0.004 0.000 0.824 106 S CB 0.984 64.152 63.200 -0.053 0.000 1.118 106 S HN 0.180 nan 8.310 nan 0.000 0.462 107 K N 0.763 121.129 120.400 -0.056 0.000 2.426 107 K HA 0.317 4.628 4.320 -0.014 0.000 0.193 107 K C 0.068 176.622 176.600 -0.077 0.000 1.028 107 K CA 0.110 56.297 56.287 -0.168 0.000 1.047 107 K CB -0.001 32.483 32.500 -0.027 0.000 0.821 107 K HN 0.408 nan 8.250 nan 0.000 0.513 108 E N 1.311 121.493 120.200 -0.031 0.000 2.313 108 E HA 0.001 4.343 4.350 -0.014 0.000 0.272 108 E C -1.040 175.559 176.600 -0.002 0.000 1.038 108 E CA -0.828 55.578 56.400 0.009 0.000 0.863 108 E CB 0.579 30.296 29.700 0.029 0.000 1.060 108 E HN 0.153 nan 8.360 nan 0.000 0.402 109 Y N 2.121 122.373 120.300 -0.079 0.000 2.650 109 Y HA -0.070 4.474 4.550 -0.010 0.000 0.331 109 Y C -0.057 175.808 175.900 -0.058 0.000 1.165 109 Y CA 0.537 58.586 58.100 -0.085 0.000 1.473 109 Y CB 0.324 38.746 38.460 -0.064 0.000 1.224 109 Y HN 0.240 nan 8.280 nan 0.000 0.533 110 D N 5.864 126.021 120.400 -0.405 0.000 2.464 110 D HA 0.190 4.822 4.640 -0.014 0.000 0.243 110 D C 0.826 176.916 176.300 -0.350 0.000 1.104 110 D CA 0.173 54.025 54.000 -0.247 0.000 0.883 110 D CB 1.081 41.790 40.800 -0.152 0.000 1.050 110 D HN 0.760 nan 8.370 nan 0.000 0.524 111 K N 1.579 121.868 120.400 -0.185 0.000 2.152 111 K HA -0.143 4.169 4.320 -0.014 0.000 0.206 111 K C 1.702 178.271 176.600 -0.052 0.000 1.048 111 K CA 2.122 58.367 56.287 -0.069 0.000 0.933 111 K CB -1.352 31.217 32.500 0.114 0.000 0.721 111 K HN 0.592 nan 8.250 nan 0.000 0.447 112 T N -2.226 112.303 114.554 -0.043 0.000 3.160 112 T HA -0.018 4.324 4.350 -0.014 0.000 0.257 112 T C 2.053 176.731 174.700 -0.037 0.000 1.147 112 T CA 1.345 63.430 62.100 -0.025 0.000 1.064 112 T CB -0.129 68.728 68.868 -0.019 0.000 0.949 112 T HN 0.417 nan 8.240 nan 0.000 0.526 113 S N 1.785 117.449 115.700 -0.061 0.000 2.371 113 S HA -0.125 4.336 4.470 -0.014 0.000 0.224 113 S C 1.180 175.773 174.600 -0.012 0.000 1.029 113 S CA 1.169 59.352 58.200 -0.028 0.000 0.978 113 S CB -0.693 62.516 63.200 0.016 0.000 0.833 113 S HN 0.741 nan 8.310 nan 0.000 0.466 114 Q N 0.797 120.589 119.800 -0.013 0.000 2.453 114 Q HA -0.127 4.205 4.340 -0.014 0.000 0.294 114 Q C -0.819 175.203 176.000 0.036 0.000 1.295 114 Q CA 0.834 56.648 55.803 0.019 0.000 0.853 114 Q CB -2.655 26.104 28.738 0.035 0.000 1.193 114 Q HN 0.479 nan 8.270 nan 0.000 0.461 115 T N -0.056 114.538 114.554 0.067 0.000 2.886 115 T HA 0.582 4.923 4.350 -0.014 0.000 0.292 115 T C -0.321 174.484 174.700 0.175 0.000 1.012 115 T CA -0.612 61.534 62.100 0.076 0.000 0.982 115 T CB 2.245 71.085 68.868 -0.047 0.000 1.018 115 T HN 0.075 nan 8.240 nan 0.000 0.451 116 V N 2.436 122.429 119.914 0.131 0.000 2.417 116 V HA 0.850 4.962 4.120 -0.014 0.000 0.291 116 V C -0.065 176.136 176.094 0.178 0.000 1.024 116 V CA -0.639 61.763 62.300 0.170 0.000 0.861 116 V CB 1.332 33.225 31.823 0.116 0.000 0.985 116 V HN 1.112 nan 8.190 nan 0.000 0.436 117 A N 4.307 127.273 122.820 0.245 0.000 2.401 117 A HA 0.859 5.171 4.320 -0.014 0.000 0.310 117 A C -1.058 176.626 177.584 0.166 0.000 1.075 117 A CA -0.581 51.561 52.037 0.175 0.000 0.746 117 A CB 2.041 21.116 19.000 0.125 0.000 1.277 117 A HN 0.597 nan 8.150 nan 0.000 0.425 118 V N 3.126 123.138 119.914 0.163 0.000 2.311 118 V HA 0.303 4.415 4.120 -0.014 0.000 0.275 118 V C 0.118 176.126 176.094 -0.143 0.000 1.022 118 V CA -0.274 62.059 62.300 0.054 0.000 0.830 118 V CB 0.668 32.600 31.823 0.182 0.000 1.012 118 V HN 1.000 nan 8.190 nan 0.000 0.452 119 E N 4.307 124.362 120.200 -0.240 0.000 2.248 119 E HA 0.614 4.956 4.350 -0.014 0.000 0.272 119 E C -1.443 174.785 176.600 -0.620 0.000 1.008 119 E CA -0.708 55.552 56.400 -0.234 0.000 0.856 119 E CB 1.539 31.230 29.700 -0.015 0.000 1.120 119 E HN 0.414 nan 8.360 nan 0.000 0.397 120 F N 1.334 121.283 119.950 -0.003 0.000 2.564 120 F HA 0.211 4.728 4.527 -0.017 0.000 0.361 120 F C -0.427 175.502 175.800 0.215 0.000 1.161 120 F CA -0.970 56.982 58.000 -0.079 0.000 1.198 120 F CB 1.076 40.025 39.000 -0.086 0.000 1.424 120 F HN 0.427 nan 8.300 nan 0.000 0.517 121 D N 1.439 121.967 120.400 0.213 0.000 2.347 121 D HA 0.135 4.766 4.640 -0.014 0.000 0.235 121 D C 1.111 177.587 176.300 0.294 0.000 1.149 121 D CA 0.097 54.179 54.000 0.138 0.000 0.850 121 D CB 1.381 42.003 40.800 -0.296 0.000 1.061 121 D HN 0.512 nan 8.370 nan 0.000 0.487 122 T N 0.882 115.670 114.554 0.390 0.000 3.040 122 T HA 0.192 4.533 4.350 -0.014 0.000 0.250 122 T C 0.365 175.279 174.700 0.357 0.000 1.058 122 T CA -0.376 61.931 62.100 0.346 0.000 0.988 122 T CB -0.110 68.962 68.868 0.340 0.000 0.993 122 T HN 0.234 nan 8.240 nan 0.000 0.519 123 F N 1.854 121.920 119.950 0.193 0.000 2.557 123 F HA 0.509 5.028 4.527 -0.013 0.000 0.316 123 F C -1.167 174.751 175.800 0.196 0.000 1.141 123 F CA -2.280 55.828 58.000 0.179 0.000 0.922 123 F CB 1.466 40.549 39.000 0.137 0.000 1.194 123 F HN 0.113 nan 8.300 nan 0.000 0.443 124 Y N 6.051 126.073 120.300 -0.463 0.000 2.637 124 Y HA 0.262 4.804 4.550 -0.013 0.000 0.350 124 Y C -0.708 174.897 175.900 -0.492 0.000 1.069 124 Y CA -0.168 57.716 58.100 -0.359 0.000 1.397 124 Y CB -0.192 38.063 38.460 -0.341 0.000 1.163 124 Y HN 0.528 nan 8.280 nan 0.000 0.527 125 N N 5.156 123.354 118.700 -0.838 0.000 2.439 125 N HA 0.378 5.110 4.740 -0.014 0.000 0.249 125 N C 0.711 175.373 175.510 -1.413 0.000 1.003 125 N CA 0.270 52.718 53.050 -1.005 0.000 0.942 125 N CB 1.575 39.337 38.487 -1.209 0.000 1.115 125 N HN 0.771 nan 8.380 nan 0.000 0.505 126 A N 2.497 124.608 122.820 -1.182 0.000 1.986 126 A HA -0.194 4.118 4.320 -0.014 0.000 0.220 126 A C 2.141 179.390 177.584 -0.559 0.000 1.171 126 A CA 1.923 53.451 52.037 -0.848 0.000 0.640 126 A CB -0.713 18.087 19.000 -0.332 0.000 0.811 126 A HN 0.696 nan 8.150 nan 0.000 0.451 127 A N -1.706 120.751 122.820 -0.606 0.000 2.070 127 A HA 0.019 4.331 4.320 -0.014 0.000 0.220 127 A C 1.552 179.077 177.584 -0.099 0.000 1.159 127 A CA 1.650 53.506 52.037 -0.302 0.000 0.656 127 A CB -0.693 18.225 19.000 -0.137 0.000 0.800 127 A HN 1.380 nan 8.150 nan 0.000 0.453 128 W N -3.237 117.980 121.300 -0.138 0.000 1.090 128 W HA 0.381 5.034 4.660 -0.012 0.000 0.168 128 W C -0.915 175.553 176.519 -0.085 0.000 0.705 128 W CA -0.588 56.705 57.345 -0.088 0.000 0.686 128 W CB -0.094 29.320 29.460 -0.077 0.000 0.796 128 W HN -0.151 nan 8.180 nan 0.000 0.443 129 D N 3.215 123.470 120.400 -0.242 0.000 2.358 129 D HA 0.221 4.853 4.640 -0.014 0.000 0.244 129 D C -2.080 174.237 176.300 0.028 0.000 1.163 129 D CA -1.243 52.746 54.000 -0.019 0.000 0.945 129 D CB 0.521 41.285 40.800 -0.059 0.000 1.152 129 D HN -0.276 nan 8.370 nan 0.000 0.451 130 P HA -0.032 nan 4.420 nan 0.000 0.264 130 P C 0.758 178.119 177.300 0.101 0.000 1.183 130 P CA 0.141 63.226 63.100 -0.025 0.000 0.763 130 P CB 0.369 31.972 31.700 -0.161 0.000 0.807 131 S N 2.286 118.028 115.700 0.069 0.000 2.440 131 S HA -0.242 4.220 4.470 -0.014 0.000 0.238 131 S C 1.309 175.848 174.600 -0.101 0.000 1.010 131 S CA 1.386 59.608 58.200 0.037 0.000 0.972 131 S CB -1.201 62.012 63.200 0.022 0.000 0.774 131 S HN 0.684 nan 8.310 nan 0.000 0.501 132 N N 1.610 120.255 118.700 -0.092 0.000 2.550 132 N HA -0.128 4.604 4.740 -0.014 0.000 0.186 132 N C 0.200 175.576 175.510 -0.223 0.000 1.110 132 N CA 0.730 53.705 53.050 -0.125 0.000 0.912 132 N CB -0.451 38.000 38.487 -0.059 0.000 0.968 132 N HN 0.431 nan 8.380 nan 0.000 0.448 133 K N -0.593 119.585 120.400 -0.369 0.000 3.349 133 K HA -0.207 4.105 4.320 -0.014 0.000 0.310 133 K C -0.617 175.907 176.600 -0.127 0.000 1.267 133 K CA 0.946 56.895 56.287 -0.562 0.000 0.920 133 K CB -1.482 30.537 32.500 -0.801 0.000 1.240 133 K HN 0.503 nan 8.250 nan 0.000 0.453 134 E N 1.024 121.222 120.200 -0.004 0.000 2.373 134 E HA 0.165 4.507 4.350 -0.014 0.000 0.263 134 E C 0.079 176.851 176.600 0.288 0.000 1.073 134 E CA -0.414 56.044 56.400 0.096 0.000 0.894 134 E CB 0.716 30.472 29.700 0.093 0.000 1.008 134 E HN 0.082 nan 8.360 nan 0.000 0.420 135 R N 2.197 122.841 120.500 0.240 0.000 2.694 135 R HA 0.171 4.503 4.340 -0.014 0.000 0.268 135 R C -0.097 176.533 176.300 0.549 0.000 1.061 135 R CA 0.078 56.372 56.100 0.324 0.000 1.133 135 R CB 0.422 30.739 30.300 0.029 0.000 1.020 135 R HN 0.630 nan 8.270 nan 0.000 0.475 136 H N -0.433 118.992 119.070 0.591 0.000 3.003 136 H HA 0.322 4.870 4.556 -0.013 0.000 0.327 136 H C -0.968 174.589 175.328 0.381 0.000 1.353 136 H CA -0.912 55.440 56.048 0.506 0.000 1.142 136 H CB 0.667 30.597 29.762 0.280 0.000 1.864 136 H HN 0.346 nan 8.280 nan 0.000 0.529 137 I N 0.888 121.602 120.570 0.239 0.000 2.385 137 I HA 0.564 4.725 4.170 -0.014 0.000 0.294 137 I C 0.725 176.838 176.117 -0.007 0.000 0.988 137 I CA -0.084 61.129 61.300 -0.145 0.000 1.265 137 I CB 1.730 39.599 38.000 -0.219 0.000 1.388 137 I HN 0.768 nan 8.210 nan 0.000 0.480 138 G N 5.839 114.588 108.800 -0.085 0.000 2.660 138 G HA2 0.733 4.685 3.960 -0.014 0.000 0.294 138 G HA3 0.733 4.685 3.960 -0.014 0.000 0.294 138 G C -1.243 173.652 174.900 -0.008 0.000 1.369 138 G CA -0.555 44.576 45.100 0.052 0.000 0.912 138 G HN 0.438 nan 8.290 nan 0.000 0.479 139 I N 1.551 122.143 120.570 0.036 0.000 2.330 139 I HA 0.269 4.431 4.170 -0.014 0.000 0.289 139 I C -1.084 175.067 176.117 0.057 0.000 1.001 139 I CA -0.695 60.636 61.300 0.052 0.000 1.193 139 I CB 1.752 39.790 38.000 0.063 0.000 1.345 139 I HN 0.201 nan 8.210 nan 0.000 0.461 140 D N 6.625 127.069 120.400 0.075 0.000 2.308 140 D HA 0.426 5.057 4.640 -0.014 0.000 0.242 140 D C -0.610 175.711 176.300 0.035 0.000 1.059 140 D CA -0.186 53.822 54.000 0.015 0.000 0.830 140 D CB 2.596 43.437 40.800 0.069 0.000 1.161 140 D HN 0.029 nan 8.370 nan 0.000 0.494 141 V N 2.889 122.763 119.914 -0.066 0.000 2.380 141 V HA 0.266 4.378 4.120 -0.014 0.000 0.286 141 V C 0.493 176.469 176.094 -0.198 0.000 1.015 141 V CA -0.892 61.401 62.300 -0.012 0.000 0.834 141 V CB 0.560 32.434 31.823 0.086 0.000 1.009 141 V HN 0.709 nan 8.190 nan 0.000 0.428 142 N N 1.757 120.319 118.700 -0.231 0.000 2.753 142 N HA -0.195 4.537 4.740 -0.014 0.000 0.251 142 N C 0.104 175.208 175.510 -0.676 0.000 1.097 142 N CA 1.144 53.947 53.050 -0.411 0.000 0.786 142 N CB -0.351 37.624 38.487 -0.853 0.000 1.137 142 N HN 0.730 nan 8.380 nan 0.000 0.566 143 S N -1.306 113.716 115.700 -1.131 0.000 2.552 143 S HA 0.451 4.913 4.470 -0.014 0.000 0.272 143 S C 0.106 173.935 174.600 -1.285 0.000 1.150 143 S CA -0.784 56.835 58.200 -0.968 0.000 0.849 143 S CB 1.360 64.300 63.200 -0.434 0.000 1.113 143 S HN 0.117 nan 8.310 nan 0.000 0.458 144 I N 2.301 122.370 120.570 -0.834 0.000 2.928 144 I HA 0.270 4.432 4.170 -0.014 0.000 0.266 144 I C 0.868 176.672 176.117 -0.522 0.000 1.234 144 I CA 0.964 61.891 61.300 -0.621 0.000 1.483 144 I CB -0.191 37.346 38.000 -0.771 0.000 1.097 144 I HN 0.453 nan 8.210 nan 0.000 0.455 145 K N 2.028 122.173 120.400 -0.424 0.000 2.228 145 K HA 0.161 4.472 4.320 -0.014 0.000 0.284 145 K C -0.103 176.452 176.600 -0.075 0.000 1.088 145 K CA 0.010 56.214 56.287 -0.139 0.000 0.941 145 K CB 0.164 32.618 32.500 -0.078 0.000 1.158 145 K HN 0.149 nan 8.250 nan 0.000 0.438 146 S N 1.358 117.060 115.700 0.004 0.000 2.563 146 S HA -0.070 4.392 4.470 -0.014 0.000 0.284 146 S C 1.860 176.473 174.600 0.021 0.000 1.331 146 S CA -0.322 57.890 58.200 0.021 0.000 1.047 146 S CB 0.991 64.245 63.200 0.089 0.000 0.859 146 S HN 0.531 nan 8.310 nan 0.000 0.514 147 V N -0.557 119.370 119.914 0.022 0.000 2.667 147 V HA 0.133 4.245 4.120 -0.014 0.000 0.252 147 V C 0.533 176.647 176.094 0.032 0.000 1.065 147 V CA 1.208 63.525 62.300 0.028 0.000 1.083 147 V CB -0.658 31.186 31.823 0.036 0.000 0.692 147 V HN 0.712 nan 8.190 nan 0.000 0.468 148 N N -0.114 118.610 118.700 0.041 0.000 2.371 148 N HA 0.525 5.257 4.740 -0.014 0.000 0.280 148 N C -0.899 174.647 175.510 0.061 0.000 1.084 148 N CA 0.430 53.506 53.050 0.044 0.000 0.892 148 N CB 2.346 40.858 38.487 0.041 0.000 1.653 148 N HN 0.623 nan 8.380 nan 0.000 0.480 149 T N -1.013 113.580 114.554 0.066 0.000 2.896 149 T HA 0.668 5.009 4.350 -0.014 0.000 0.297 149 T C -0.984 173.779 174.700 0.105 0.000 1.108 149 T CA -0.782 61.381 62.100 0.105 0.000 1.004 149 T CB 2.249 71.167 68.868 0.084 0.000 1.159 149 T HN 0.430 nan 8.240 nan 0.000 0.499 150 K N 1.078 121.572 120.400 0.157 0.000 2.535 150 K HA 0.504 4.816 4.320 -0.014 0.000 0.250 150 K C -0.616 176.140 176.600 0.261 0.000 0.948 150 K CA -0.535 55.849 56.287 0.163 0.000 0.796 150 K CB 2.060 34.638 32.500 0.131 0.000 1.216 150 K HN 0.734 nan 8.250 nan 0.000 0.432 151 S N 2.616 118.458 115.700 0.238 0.000 2.558 151 S HA 0.055 4.517 4.470 -0.014 0.000 0.288 151 S C -0.974 173.860 174.600 0.390 0.000 1.318 151 S CA 0.113 58.486 58.200 0.290 0.000 1.056 151 S CB 0.068 63.377 63.200 0.183 0.000 0.853 151 S HN 0.548 nan 8.310 nan 0.000 0.505 152 W N 4.051 125.468 121.300 0.196 0.000 3.097 152 W HA 0.489 5.141 4.660 -0.014 0.000 0.335 152 W C -1.806 174.834 176.519 0.203 0.000 1.114 152 W CA -0.839 56.631 57.345 0.208 0.000 1.231 152 W CB 0.763 30.375 29.460 0.253 0.000 1.388 152 W HN 0.373 nan 8.180 nan 0.000 0.485 153 N N 5.703 124.358 118.700 -0.075 0.000 2.462 153 N HA 0.200 4.932 4.740 -0.014 0.000 0.242 153 N C -0.712 174.521 175.510 -0.461 0.000 1.010 153 N CA -0.460 52.438 53.050 -0.254 0.000 0.939 153 N CB 1.254 39.698 38.487 -0.071 0.000 1.127 153 N HN 0.635 nan 8.380 nan 0.000 0.509 154 L N 2.176 122.929 121.223 -0.784 0.000 2.559 154 L HA -0.011 4.320 4.340 -0.014 0.000 0.274 154 L C 0.090 176.781 176.870 -0.299 0.000 1.205 154 L CA 0.686 55.152 54.840 -0.624 0.000 0.907 154 L CB 0.180 41.898 42.059 -0.567 0.000 1.153 154 L HN 0.421 nan 8.230 nan 0.000 0.490 155 Q N 5.161 124.789 119.800 -0.286 0.000 2.431 155 Q HA 0.216 4.548 4.340 -0.014 0.000 0.249 155 Q C -0.371 175.491 176.000 -0.231 0.000 1.025 155 Q CA -0.227 55.318 55.803 -0.431 0.000 0.835 155 Q CB 0.505 28.694 28.738 -0.916 0.000 1.207 155 Q HN 0.745 nan 8.270 nan 0.000 0.490 156 N N 1.131 119.738 118.700 -0.156 0.000 2.359 156 N HA -0.092 4.639 4.740 -0.014 0.000 0.261 156 N C 0.946 176.407 175.510 -0.082 0.000 1.267 156 N CA 0.922 53.918 53.050 -0.090 0.000 0.864 156 N CB 0.243 38.677 38.487 -0.088 0.000 1.063 156 N HN 0.896 nan 8.380 nan 0.000 0.474 157 G N 2.169 110.941 108.800 -0.048 0.000 2.220 157 G HA2 -0.329 3.622 3.960 -0.014 0.000 0.269 157 G HA3 -0.329 3.622 3.960 -0.014 0.000 0.269 157 G C 0.152 175.021 174.900 -0.052 0.000 0.977 157 G CA 0.592 45.666 45.100 -0.044 0.000 0.634 157 G HN 0.675 nan 8.290 nan 0.000 0.539 158 E N 0.392 120.550 120.200 -0.069 0.000 2.343 158 E HA 0.602 4.944 4.350 -0.014 0.000 0.269 158 E C 0.765 177.365 176.600 0.000 0.000 1.047 158 E CA -0.670 55.700 56.400 -0.051 0.000 0.874 158 E CB 0.346 29.958 29.700 -0.146 0.000 1.033 158 E HN 0.378 nan 8.360 nan 0.000 0.409 159 R N 1.944 122.445 120.500 0.002 0.000 2.267 159 R HA 0.438 4.770 4.340 -0.014 0.000 0.319 159 R C -0.766 175.498 176.300 -0.060 0.000 1.067 159 R CA -0.277 55.786 56.100 -0.061 0.000 0.936 159 R CB 1.088 31.372 30.300 -0.027 0.000 1.006 159 R HN 0.432 nan 8.270 nan 0.000 0.452 160 A N 3.765 126.384 122.820 -0.335 0.000 2.305 160 A HA 0.344 4.656 4.320 -0.014 0.000 0.322 160 A C -0.591 176.786 177.584 -0.345 0.000 1.187 160 A CA -0.821 50.907 52.037 -0.516 0.000 0.825 160 A CB 0.688 19.074 19.000 -1.023 0.000 1.164 160 A HN 0.839 nan 8.150 nan 0.000 0.498 161 N N 0.404 118.945 118.700 -0.264 0.000 2.419 161 N HA 0.528 5.259 4.740 -0.014 0.000 0.277 161 N C -1.151 174.198 175.510 -0.268 0.000 1.006 161 N CA -0.413 52.516 53.050 -0.202 0.000 0.923 161 N CB 2.002 40.408 38.487 -0.135 0.000 1.140 161 N HN 0.362 nan 8.380 nan 0.000 0.488 162 V N 2.363 122.032 119.914 -0.409 0.000 2.604 162 V HA 0.474 4.586 4.120 -0.014 0.000 0.305 162 V C -0.386 175.403 176.094 -0.509 0.000 1.043 162 V CA -0.767 61.224 62.300 -0.515 0.000 0.888 162 V CB 1.949 33.212 31.823 -0.934 0.000 0.995 162 V HN 0.297 nan 8.190 nan 0.000 0.429 163 V N 5.792 125.534 119.914 -0.287 0.000 2.444 163 V HA 0.545 4.657 4.120 -0.014 0.000 0.294 163 V C -0.448 175.572 176.094 -0.124 0.000 1.022 163 V CA -0.354 61.827 62.300 -0.198 0.000 0.850 163 V CB 1.790 33.538 31.823 -0.125 0.000 0.992 163 V HN 0.699 nan 8.190 nan 0.000 0.426 164 I N 4.346 124.859 120.570 -0.095 0.000 2.382 164 I HA 0.763 4.925 4.170 -0.014 0.000 0.286 164 I C 0.171 176.291 176.117 0.005 0.000 1.002 164 I CA -0.413 60.882 61.300 -0.009 0.000 1.135 164 I CB 1.746 39.758 38.000 0.021 0.000 1.288 164 I HN 0.684 nan 8.210 nan 0.000 0.448 165 A N 6.288 129.083 122.820 -0.041 0.000 2.365 165 A HA 0.788 5.099 4.320 -0.014 0.000 0.318 165 A C -1.482 175.961 177.584 -0.234 0.000 1.091 165 A CA -0.402 51.549 52.037 -0.143 0.000 0.763 165 A CB 1.348 20.277 19.000 -0.119 0.000 1.248 165 A HN 0.570 nan 8.150 nan 0.000 0.442 166 F N 2.899 122.434 119.950 -0.690 0.000 2.499 166 F HA 0.459 4.980 4.527 -0.010 0.000 0.333 166 F C -0.359 175.197 175.800 -0.406 0.000 1.138 166 F CA -0.806 56.785 58.000 -0.682 0.000 0.945 166 F CB 1.547 39.775 39.000 -1.286 0.000 1.181 166 F HN 0.543 nan 8.300 nan 0.000 0.435 167 N N 4.788 122.890 118.700 -0.997 0.000 2.527 167 N HA 0.297 5.028 4.740 -0.014 0.000 0.236 167 N C 0.647 175.655 175.510 -0.837 0.000 0.999 167 N CA 0.376 53.030 53.050 -0.660 0.000 0.935 167 N CB 1.634 39.870 38.487 -0.418 0.000 1.132 167 N HN 0.816 nan 8.380 nan 0.000 0.511 168 A N 3.579 126.093 122.820 -0.509 0.000 2.024 168 A HA -0.105 4.207 4.320 -0.014 0.000 0.220 168 A C 2.012 179.502 177.584 -0.157 0.000 1.164 168 A CA 1.860 53.775 52.037 -0.204 0.000 0.643 168 A CB -0.441 18.599 19.000 0.067 0.000 0.806 168 A HN 0.702 nan 8.150 nan 0.000 0.451 169 A N -0.587 122.130 122.820 -0.171 0.000 1.930 169 A HA -0.030 4.282 4.320 -0.014 0.000 0.217 169 A C 2.282 179.791 177.584 -0.126 0.000 1.175 169 A CA 2.259 54.228 52.037 -0.114 0.000 0.627 169 A CB -0.819 18.122 19.000 -0.099 0.000 0.815 169 A HN 0.789 nan 8.150 nan 0.000 0.443 170 T N -5.192 109.249 114.554 -0.189 0.000 3.023 170 T HA 0.190 4.532 4.350 -0.014 0.000 0.253 170 T C 0.524 175.123 174.700 -0.170 0.000 1.038 170 T CA 0.589 62.596 62.100 -0.155 0.000 0.962 170 T CB -0.473 68.304 68.868 -0.151 0.000 1.018 170 T HN 0.567 nan 8.240 nan 0.000 0.521 171 N N -0.113 118.424 118.700 -0.271 0.000 2.741 171 N HA -0.124 4.607 4.740 -0.014 0.000 0.251 171 N C -0.818 174.602 175.510 -0.150 0.000 1.112 171 N CA 0.226 53.176 53.050 -0.167 0.000 0.750 171 N CB -1.387 37.133 38.487 0.055 0.000 1.119 171 N HN 0.330 nan 8.380 nan 0.000 0.561 172 V N 1.593 121.313 119.914 -0.324 0.000 2.385 172 V HA 0.285 4.397 4.120 -0.014 0.000 0.269 172 V C 0.213 176.209 176.094 -0.164 0.000 1.043 172 V CA -0.389 61.811 62.300 -0.166 0.000 0.906 172 V CB 1.300 33.031 31.823 -0.154 0.000 0.995 172 V HN 0.141 nan 8.190 nan 0.000 0.467 173 L N 6.327 127.601 121.223 0.086 0.000 2.265 173 L HA 0.596 4.927 4.340 -0.014 0.000 0.288 173 L C 0.388 177.297 176.870 0.065 0.000 1.058 173 L CA 0.625 55.577 54.840 0.186 0.000 0.809 173 L CB 1.515 43.751 42.059 0.295 0.000 1.179 173 L HN 0.817 nan 8.230 nan 0.000 0.429 174 T N 3.791 118.356 114.554 0.018 0.000 2.829 174 T HA 0.755 5.097 4.350 -0.014 0.000 0.280 174 T C -0.913 173.798 174.700 0.018 0.000 0.999 174 T CA -0.586 61.516 62.100 0.004 0.000 0.983 174 T CB 1.313 70.164 68.868 -0.028 0.000 0.968 174 T HN 0.338 nan 8.240 nan 0.000 0.446 175 V N 4.073 124.000 119.914 0.022 0.000 2.531 175 V HA 0.720 4.831 4.120 -0.014 0.000 0.301 175 V C 0.242 176.346 176.094 0.016 0.000 1.034 175 V CA -0.773 61.545 62.300 0.031 0.000 0.865 175 V CB 1.739 33.589 31.823 0.044 0.000 0.995 175 V HN 1.151 nan 8.190 nan 0.000 0.424 176 T N 5.141 119.693 114.554 -0.002 0.000 2.841 176 T HA 0.714 5.056 4.350 -0.014 0.000 0.285 176 T C -1.189 173.492 174.700 -0.033 0.000 0.991 176 T CA -0.458 61.634 62.100 -0.014 0.000 0.966 176 T CB 1.230 70.083 68.868 -0.025 0.000 0.962 176 T HN 0.606 nan 8.240 nan 0.000 0.438 177 L N 4.070 125.279 121.223 -0.024 0.000 2.341 177 L HA 0.821 5.153 4.340 -0.014 0.000 0.278 177 L C -0.763 176.024 176.870 -0.139 0.000 1.005 177 L CA -0.244 54.539 54.840 -0.096 0.000 0.818 177 L CB 2.001 44.018 42.059 -0.070 0.000 1.259 177 L HN 0.804 nan 8.230 nan 0.000 0.418 178 T N 2.854 117.283 114.554 -0.209 0.000 2.876 178 T HA 0.541 4.883 4.350 -0.014 0.000 0.289 178 T C -1.471 173.102 174.700 -0.212 0.000 1.014 178 T CA -0.267 61.747 62.100 -0.144 0.000 0.986 178 T CB 1.137 69.960 68.868 -0.075 0.000 1.021 178 T HN 0.295 nan 8.240 nan 0.000 0.458 179 Y N 1.996 122.303 120.300 0.012 0.000 2.429 179 Y HA 0.390 4.932 4.550 -0.014 0.000 0.342 179 Y C -1.449 174.447 175.900 -0.008 0.000 1.004 179 Y CA -2.232 55.865 58.100 -0.005 0.000 1.075 179 Y CB 1.012 39.484 38.460 0.019 0.000 1.214 179 Y HN 0.460 nan 8.280 nan 0.000 0.455 180 P HA -0.092 nan 4.420 nan 0.000 0.215 180 P C -0.280 177.056 177.300 0.060 0.000 1.153 180 P CA 1.535 64.680 63.100 0.075 0.000 0.853 180 P CB 0.451 32.182 31.700 0.052 0.000 0.788 181 N N 0.000 118.734 118.700 0.056 0.000 1.763 181 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 181 N CA 0.000 53.065 53.050 0.025 0.000 0.885 181 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667