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 3eii_1_C DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.140 175.328 -0.313 0.000 0.993 1 H CA 0.000 55.870 56.048 -0.297 0.000 1.023 1 H CB 0.000 29.865 29.762 0.172 0.000 1.292 2 Y N -0.614 119.544 120.300 -0.238 0.000 2.624 2 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 2 Y C -0.177 175.705 175.900 -0.030 0.000 1.155 2 Y CA -1.106 56.890 58.100 -0.172 0.000 1.046 2 Y CB 0.779 39.004 38.460 -0.391 0.000 1.316 2 Y HN 0.454 nan 8.280 nan 0.000 0.457 3 T N -3.177 111.491 114.554 0.190 0.000 2.937 3 T HA 0.571 4.921 4.350 0.000 0.000 0.283 3 T C -1.448 173.348 174.700 0.159 0.000 1.012 3 T CA -0.652 61.623 62.100 0.292 0.000 0.997 3 T CB 1.484 70.603 68.868 0.419 0.000 1.136 3 T HN 0.707 nan 8.240 nan 0.000 0.551 4 W N 1.796 123.306 121.300 0.349 0.000 2.148 4 W HA 0.358 5.018 4.660 0.000 0.000 0.288 4 W C -1.929 174.741 176.519 0.252 0.000 0.920 4 W CA -2.059 55.486 57.345 0.333 0.000 1.904 4 W CB 1.404 31.023 29.460 0.265 0.000 2.083 4 W HN 0.613 nan 8.180 nan 0.000 0.398 5 P HA -0.012 nan 4.420 nan 0.000 0.225 5 P C 0.028 177.080 177.300 -0.413 0.000 1.156 5 P CA 1.183 63.816 63.100 -0.778 0.000 0.787 5 P CB 0.846 32.036 31.700 -0.850 0.000 0.802 6 R N -0.824 119.674 120.500 -0.004 0.000 2.764 6 R HA 0.579 4.919 4.340 0.000 0.000 0.270 6 R C -0.958 175.394 176.300 0.087 0.000 1.014 6 R CA -1.025 55.070 56.100 -0.008 0.000 0.904 6 R CB 2.429 32.679 30.300 -0.083 0.000 1.236 6 R HN -0.225 nan 8.270 nan 0.000 0.466 7 V N -0.519 119.383 119.914 -0.020 0.000 2.823 7 V HA 0.571 4.691 4.120 0.000 0.000 0.312 7 V C 0.223 176.383 176.094 0.109 0.000 1.072 7 V CA -0.962 61.305 62.300 -0.056 0.000 0.937 7 V CB 1.614 33.257 31.823 -0.299 0.000 1.013 7 V HN 0.892 nan 8.190 nan 0.000 0.430 8 N N 2.034 120.846 118.700 0.187 0.000 1.194 8 N HA -0.311 4.429 4.740 0.000 0.000 0.131 8 N C 0.647 176.285 175.510 0.213 0.000 0.688 8 N CA 2.226 55.394 53.050 0.196 0.000 0.927 8 N CB -1.059 37.470 38.487 0.069 0.000 1.224 8 N HN 1.137 nan 8.380 nan 0.000 0.529 9 D N 0.617 121.067 120.400 0.083 0.000 2.340 9 D HA 0.314 4.954 4.640 0.000 0.000 0.217 9 D C 0.584 176.863 176.300 -0.035 0.000 1.081 9 D CA 0.546 54.554 54.000 0.014 0.000 0.842 9 D CB -0.307 40.501 40.800 0.013 0.000 0.934 9 D HN 0.548 nan 8.370 nan 0.000 0.511 10 G N -0.177 108.609 108.800 -0.025 0.000 2.634 10 G HA2 0.487 4.447 3.960 0.000 0.000 0.255 10 G HA3 0.487 4.447 3.960 0.000 0.000 0.255 10 G C 0.067 174.913 174.900 -0.091 0.000 1.205 10 G CA -0.107 44.968 45.100 -0.043 0.000 0.884 10 G HN 0.248 nan 8.290 nan 0.000 0.549 11 A N -0.110 122.663 122.820 -0.079 0.000 2.242 11 A HA 0.542 4.862 4.320 0.000 0.000 0.304 11 A C -0.021 177.473 177.584 -0.150 0.000 1.100 11 A CA -0.567 51.404 52.037 -0.109 0.000 0.860 11 A CB 0.332 19.293 19.000 -0.064 0.000 1.168 11 A HN 0.559 nan 8.150 nan 0.000 0.503 12 D N -0.010 120.263 120.400 -0.210 0.000 2.520 12 D HA 0.118 4.758 4.640 0.000 0.000 0.243 12 D C -0.199 175.921 176.300 -0.301 0.000 1.160 12 D CA 1.130 54.858 54.000 -0.454 0.000 0.877 12 D CB -0.437 40.131 40.800 -0.387 0.000 1.150 12 D HN 0.506 nan 8.370 nan 0.000 0.494 13 W N 0.439 121.768 121.300 0.048 0.000 4.849 13 W HA -0.283 4.377 4.660 0.000 0.000 0.358 13 W C 1.515 178.035 176.519 0.001 0.000 1.331 13 W CA 0.220 57.575 57.345 0.017 0.000 0.844 13 W CB -1.939 27.487 29.460 -0.058 0.000 2.434 13 W HN 0.546 nan 8.180 nan 0.000 1.458 14 Q N 0.183 120.050 119.800 0.112 0.000 2.107 14 Q HA -0.145 4.195 4.340 0.000 0.000 0.195 14 Q C 1.883 177.937 176.000 0.089 0.000 0.964 14 Q CA 1.609 57.459 55.803 0.078 0.000 0.833 14 Q CB 0.017 28.771 28.738 0.026 0.000 0.910 14 Q HN 0.439 nan 8.270 nan 0.000 0.465 15 Q N -0.667 119.180 119.800 0.078 0.000 2.247 15 Q HA 0.246 4.586 4.340 0.000 0.000 0.211 15 Q C -0.944 175.135 176.000 0.131 0.000 0.861 15 Q CA -0.061 55.794 55.803 0.088 0.000 0.949 15 Q CB 2.001 30.768 28.738 0.048 0.000 1.115 15 Q HN 0.052 nan 8.270 nan 0.000 0.507 16 V N 1.769 121.793 119.914 0.183 0.000 2.370 16 V HA 0.324 4.444 4.120 0.000 0.000 0.283 16 V C 0.061 176.400 176.094 0.408 0.000 1.023 16 V CA -0.848 61.635 62.300 0.305 0.000 0.857 16 V CB 1.497 33.520 31.823 0.333 0.000 0.985 16 V HN 0.182 nan 8.190 nan 0.000 0.443 17 R N 3.160 123.857 120.500 0.328 0.000 2.502 17 R HA 0.061 4.401 4.340 0.000 0.000 0.292 17 R C 0.443 176.851 176.300 0.181 0.000 0.998 17 R CA -0.133 56.100 56.100 0.221 0.000 1.056 17 R CB 0.371 30.774 30.300 0.172 0.000 0.939 17 R HN 0.568 nan 8.270 nan 0.000 0.411 18 K N 3.082 123.431 120.400 -0.086 0.000 2.319 18 K HA -0.007 4.313 4.320 0.000 0.000 0.277 18 K C -0.246 175.973 176.600 -0.635 0.000 1.111 18 K CA -0.122 55.736 56.287 -0.714 0.000 1.093 18 K CB 0.270 32.248 32.500 -0.871 0.000 0.910 18 K HN 0.625 nan 8.250 nan 0.000 0.452 19 A N 4.169 126.541 122.820 -0.746 0.000 2.425 19 A HA 0.027 4.347 4.320 0.000 0.000 0.242 19 A C 0.487 177.817 177.584 -0.423 0.000 1.077 19 A CA -0.333 51.482 52.037 -0.369 0.000 0.781 19 A CB 0.292 19.185 19.000 -0.179 0.000 1.020 19 A HN 0.864 nan 8.150 nan 0.000 0.494 20 D N 0.622 120.812 120.400 -0.350 0.000 2.351 20 D HA -0.121 4.519 4.640 0.000 0.000 0.216 20 D C 0.869 176.981 176.300 -0.312 0.000 0.968 20 D CA 1.396 55.282 54.000 -0.191 0.000 0.899 20 D CB 0.017 40.834 40.800 0.028 0.000 0.907 20 D HN 0.708 nan 8.370 nan 0.000 0.514 21 N N 0.349 118.630 118.700 -0.698 0.000 2.279 21 N HA -0.067 4.673 4.740 0.000 0.000 0.226 21 N C 1.535 176.955 175.510 -0.150 0.000 1.126 21 N CA -0.374 52.408 53.050 -0.446 0.000 0.846 21 N CB -0.887 37.255 38.487 -0.576 0.000 1.050 21 N HN 0.348 nan 8.380 nan 0.000 0.502 22 W N 0.495 121.643 121.300 -0.253 0.000 2.387 22 W HA -0.061 4.599 4.660 0.000 0.000 0.272 22 W C 0.613 177.183 176.519 0.086 0.000 1.224 22 W CA 0.492 57.834 57.345 -0.005 0.000 1.210 22 W CB -0.607 28.662 29.460 -0.318 0.000 1.125 22 W HN 0.208 nan 8.180 nan 0.000 0.572 23 Q N 0.681 120.077 119.800 -0.672 0.000 2.274 23 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 23 Q C 1.726 177.577 176.000 -0.247 0.000 0.955 23 Q CA 1.480 56.906 55.803 -0.629 0.000 0.859 23 Q CB -0.276 27.918 28.738 -0.907 0.000 0.956 23 Q HN 0.233 nan 8.270 nan 0.000 0.516 24 D N -0.662 119.625 120.400 -0.188 0.000 2.339 24 D HA -0.049 4.591 4.640 0.000 0.000 0.217 24 D C -0.056 176.296 176.300 0.087 0.000 1.050 24 D CA 0.046 54.023 54.000 -0.038 0.000 0.856 24 D CB -0.128 40.648 40.800 -0.040 0.000 0.922 24 D HN 0.028 nan 8.370 nan 0.000 0.518 25 N N -0.023 118.715 118.700 0.064 0.000 2.681 25 N HA -0.132 4.608 4.740 0.000 0.000 0.250 25 N C 0.786 176.334 175.510 0.062 0.000 1.133 25 N CA 1.126 54.254 53.050 0.130 0.000 0.732 25 N CB -1.583 37.036 38.487 0.219 0.000 1.107 25 N HN 0.532 nan 8.380 nan 0.000 0.559 26 G N -0.521 108.281 108.800 0.002 0.000 2.583 26 G HA2 0.371 4.331 3.960 0.000 0.000 0.275 26 G HA3 0.371 4.331 3.960 0.000 0.000 0.275 26 G C -0.030 174.899 174.900 0.048 0.000 1.342 26 G CA 0.188 45.211 45.100 -0.129 0.000 1.030 26 G HN 0.368 nan 8.290 nan 0.000 0.520 27 Y N -3.532 116.726 120.300 -0.070 0.000 2.634 27 Y HA 0.696 5.246 4.550 0.000 0.000 0.340 27 Y C -0.653 175.063 175.900 -0.306 0.000 1.058 27 Y CA -1.803 56.096 58.100 -0.335 0.000 1.081 27 Y CB 1.013 38.914 38.460 -0.932 0.000 1.295 27 Y HN 0.362 nan 8.280 nan 0.000 0.487 28 V N 1.469 121.214 119.914 -0.282 0.000 2.394 28 V HA 0.507 4.627 4.120 0.000 0.000 0.282 28 V C 0.583 176.737 176.094 0.101 0.000 1.031 28 V CA 0.311 62.427 62.300 -0.308 0.000 0.881 28 V CB 0.915 32.386 31.823 -0.586 0.000 0.982 28 V HN 1.153 nan 8.190 nan 0.000 0.451 29 G N 2.315 111.175 108.800 0.100 0.000 2.939 29 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 29 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 29 G C 0.176 175.099 174.900 0.038 0.000 1.125 29 G CA 0.031 45.235 45.100 0.173 0.000 0.766 29 G HN 0.610 nan 8.290 nan 0.000 0.541 30 D N 1.395 121.755 120.400 -0.067 0.000 2.392 30 D HA 0.215 4.855 4.640 0.000 0.000 0.228 30 D C 1.731 177.915 176.300 -0.194 0.000 1.074 30 D CA -0.567 53.373 54.000 -0.099 0.000 0.838 30 D CB 1.820 42.568 40.800 -0.087 0.000 1.067 30 D HN 0.020 nan 8.370 nan 0.000 0.511 31 V N 2.075 121.873 119.914 -0.193 0.000 3.305 31 V HA -0.049 4.071 4.120 0.000 0.000 0.269 31 V C 1.480 177.480 176.094 -0.157 0.000 1.157 31 V CA 1.771 63.925 62.300 -0.243 0.000 1.157 31 V CB -1.088 30.659 31.823 -0.127 0.000 0.772 31 V HN 0.629 nan 8.190 nan 0.000 0.498 32 T N -2.872 111.610 114.554 -0.121 0.000 3.069 32 T HA 0.195 4.545 4.350 0.000 0.000 0.252 32 T C 0.968 175.606 174.700 -0.103 0.000 1.053 32 T CA 0.608 62.650 62.100 -0.096 0.000 0.964 32 T CB -0.029 68.800 68.868 -0.065 0.000 1.005 32 T HN 0.595 nan 8.240 nan 0.000 0.532 33 S N 1.741 117.363 115.700 -0.129 0.000 2.601 33 S HA 0.362 4.832 4.470 0.000 0.000 0.271 33 S C -1.718 172.801 174.600 -0.134 0.000 1.305 33 S CA -1.356 56.771 58.200 -0.122 0.000 1.022 33 S CB 1.250 64.370 63.200 -0.133 0.000 0.940 33 S HN -0.032 nan 8.310 nan 0.000 0.525 34 P HA -0.100 nan 4.420 nan 0.000 0.218 34 P C 1.076 178.306 177.300 -0.116 0.000 1.148 34 P CA 1.240 64.285 63.100 -0.091 0.000 0.822 34 P CB 0.040 31.704 31.700 -0.060 0.000 0.784 35 Q N -1.272 118.445 119.800 -0.138 0.000 2.291 35 Q HA -0.129 4.212 4.340 0.000 0.000 0.205 35 Q C 1.932 177.747 176.000 -0.309 0.000 0.970 35 Q CA 0.635 56.331 55.803 -0.178 0.000 0.876 35 Q CB -0.640 27.965 28.738 -0.221 0.000 0.935 35 Q HN 0.234 nan 8.270 nan 0.000 0.455 36 I N 0.851 121.221 120.570 -0.333 0.000 2.567 36 I HA -0.253 3.917 4.170 0.000 0.000 0.257 36 I C 2.191 177.993 176.117 -0.525 0.000 1.184 36 I CA 1.249 62.282 61.300 -0.445 0.000 1.451 36 I CB -0.172 37.584 38.000 -0.406 0.000 1.089 36 I HN 0.053 nan 8.210 nan 0.000 0.441 37 R N -0.816 119.444 120.500 -0.401 0.000 2.048 37 R HA -0.012 4.328 4.340 0.000 0.000 0.224 37 R C 1.181 177.225 176.300 -0.427 0.000 1.163 37 R CA 1.820 57.616 56.100 -0.506 0.000 0.956 37 R CB -0.189 29.967 30.300 -0.241 0.000 0.849 37 R HN 0.406 nan 8.270 nan 0.000 0.435 38 c N -0.067 118.432 118.600 -0.169 0.000 3.365 38 c HA 0.375 4.945 4.570 0.000 0.000 0.266 38 c C -0.547 173.637 174.090 0.156 0.000 1.631 38 c CA -0.846 55.479 56.329 -0.007 0.000 1.789 38 c CB -0.864 41.688 42.510 0.070 0.000 3.088 38 c HN 0.709 nan 8.230 nan 0.000 0.547 39 F N 2.087 121.993 119.950 -0.074 0.000 3.091 39 F HA -0.194 4.333 4.527 0.000 0.000 0.288 39 F C 0.168 175.950 175.800 -0.030 0.000 0.907 39 F CA 1.067 59.046 58.000 -0.035 0.000 1.028 39 F CB -1.456 37.563 39.000 0.032 0.000 1.022 39 F HN 0.477 nan 8.300 nan 0.000 0.665 40 Q N -0.438 119.469 119.800 0.177 0.000 2.303 40 Q HA 0.669 5.009 4.340 0.000 0.000 0.267 40 Q C 0.907 176.937 176.000 0.050 0.000 1.011 40 Q CA 0.156 56.017 55.803 0.096 0.000 0.740 40 Q CB 1.691 30.459 28.738 0.048 0.000 1.250 40 Q HN 0.228 nan 8.270 nan 0.000 0.458 41 A N 2.207 125.056 122.820 0.049 0.000 1.978 41 A HA -0.051 4.269 4.320 0.000 0.000 0.220 41 A C 0.747 178.332 177.584 0.001 0.000 1.170 41 A CA 1.298 53.344 52.037 0.016 0.000 0.636 41 A CB 0.280 19.291 19.000 0.018 0.000 0.810 41 A HN 0.545 nan 8.150 nan 0.000 0.448 42 T N 0.922 115.478 114.554 0.003 0.000 2.890 42 T HA 0.489 4.839 4.350 0.000 0.000 0.295 42 T C -2.953 171.744 174.700 -0.006 0.000 0.993 42 T CA -0.967 61.130 62.100 -0.006 0.000 0.979 42 T CB 1.760 70.624 68.868 -0.008 0.000 0.967 42 T HN -0.050 nan 8.240 nan 0.000 0.441 43 P HA 0.223 nan 4.420 nan 0.000 0.263 43 P C -0.743 176.556 177.300 -0.002 0.000 1.175 43 P CA 0.081 63.181 63.100 -0.000 0.000 0.761 43 P CB 0.427 32.121 31.700 -0.010 0.000 0.794 44 S N 3.261 118.963 115.700 0.003 0.000 2.689 44 S HA 0.449 4.919 4.470 0.000 0.000 0.274 44 S C -2.882 171.727 174.600 0.014 0.000 1.176 44 S CA -1.569 56.627 58.200 -0.007 0.000 1.014 44 S CB 0.870 64.046 63.200 -0.040 0.000 1.071 44 S HN 0.170 nan 8.310 nan 0.000 0.478 45 P HA 0.278 nan 4.420 nan 0.000 0.269 45 P C -0.565 176.765 177.300 0.050 0.000 1.215 45 P CA -0.287 62.843 63.100 0.051 0.000 0.780 45 P CB 0.516 32.242 31.700 0.043 0.000 0.898 46 A N 3.588 126.459 122.820 0.085 0.000 2.340 46 A HA 0.417 4.737 4.320 0.000 0.000 0.268 46 A C -1.409 176.218 177.584 0.072 0.000 1.100 46 A CA -1.432 50.663 52.037 0.096 0.000 0.803 46 A CB -0.612 18.473 19.000 0.142 0.000 1.043 46 A HN 0.346 nan 8.150 nan 0.000 0.488 47 P HA -0.060 nan 4.420 nan 0.000 0.219 47 P C 0.590 177.921 177.300 0.052 0.000 1.146 47 P CA 1.646 64.774 63.100 0.045 0.000 0.808 47 P CB 0.316 32.038 31.700 0.038 0.000 0.779 48 S N -2.078 113.662 115.700 0.067 0.000 2.740 48 S HA 0.578 5.048 4.470 0.000 0.000 0.300 48 S C -1.269 173.387 174.600 0.093 0.000 1.147 48 S CA -0.817 57.425 58.200 0.070 0.000 0.871 48 S CB 1.084 64.318 63.200 0.057 0.000 1.173 48 S HN -0.289 nan 8.310 nan 0.000 0.510 49 V N 2.224 122.199 119.914 0.102 0.000 2.735 49 V HA 0.589 4.709 4.120 0.000 0.000 0.310 49 V C -0.876 175.275 176.094 0.095 0.000 1.061 49 V CA -0.813 61.567 62.300 0.133 0.000 0.913 49 V CB 1.599 33.549 31.823 0.210 0.000 1.005 49 V HN 0.808 nan 8.190 nan 0.000 0.428 50 L N 4.556 125.828 121.223 0.082 0.000 2.257 50 L HA 0.556 4.896 4.340 0.000 0.000 0.290 50 L C -0.079 176.808 176.870 0.028 0.000 1.044 50 L CA 0.131 54.997 54.840 0.043 0.000 0.810 50 L CB 0.768 42.840 42.059 0.021 0.000 1.193 50 L HN 0.595 nan 8.230 nan 0.000 0.425 51 N N 3.289 121.997 118.700 0.013 0.000 2.488 51 N HA 0.434 5.174 4.740 0.000 0.000 0.274 51 N C -0.283 175.217 175.510 -0.017 0.000 1.111 51 N CA -0.121 52.922 53.050 -0.012 0.000 0.974 51 N CB 1.501 39.982 38.487 -0.010 0.000 1.089 51 N HN 0.716 nan 8.380 nan 0.000 0.465 52 T N -0.913 113.623 114.554 -0.030 0.000 2.769 52 T HA 0.571 4.921 4.350 0.000 0.000 0.306 52 T C -1.174 173.505 174.700 -0.036 0.000 1.400 52 T CA -0.620 61.462 62.100 -0.029 0.000 1.007 52 T CB 0.928 69.777 68.868 -0.032 0.000 1.392 52 T HN 0.529 nan 8.240 nan 0.000 0.500 53 T N 0.276 114.811 114.554 -0.031 0.000 2.912 53 T HA 0.810 5.160 4.350 0.000 0.000 0.288 53 T C 0.265 174.948 174.700 -0.029 0.000 1.030 53 T CA -0.459 61.623 62.100 -0.028 0.000 1.020 53 T CB 1.315 70.172 68.868 -0.019 0.000 1.056 53 T HN 0.992 nan 8.240 nan 0.000 0.480 54 A N 0.715 123.521 122.820 -0.025 0.000 2.540 54 A HA 0.548 4.868 4.320 0.000 0.000 0.239 54 A C 1.617 179.199 177.584 -0.003 0.000 1.061 54 A CA 0.408 52.435 52.037 -0.017 0.000 0.758 54 A CB -1.255 17.745 19.000 -0.001 0.000 0.991 54 A HN 2.384 nan 8.150 nan 0.000 0.502 55 G N 1.075 109.877 108.800 0.003 0.000 2.213 55 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 55 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 55 G C 0.681 175.580 174.900 -0.002 0.000 0.991 55 G CA 0.903 46.007 45.100 0.007 0.000 0.629 55 G HN 2.127 nan 8.290 nan 0.000 0.517 56 S N -0.524 115.169 115.700 -0.012 0.000 2.713 56 S HA 0.790 5.260 4.470 0.000 0.000 0.277 56 S C -0.039 174.544 174.600 -0.028 0.000 1.168 56 S CA 0.492 58.681 58.200 -0.018 0.000 0.994 56 S CB 2.043 65.230 63.200 -0.021 0.000 1.054 56 S HN 0.583 nan 8.310 nan 0.000 0.555 57 T N 0.986 115.518 114.554 -0.037 0.000 2.823 57 T HA 0.588 4.938 4.350 0.000 0.000 0.279 57 T C -0.849 173.808 174.700 -0.072 0.000 0.998 57 T CA -0.526 61.538 62.100 -0.060 0.000 0.994 57 T CB 1.311 70.142 68.868 -0.062 0.000 0.960 57 T HN 0.526 nan 8.240 nan 0.000 0.448 58 V N 3.128 122.979 119.914 -0.105 0.000 2.483 58 V HA 0.424 4.544 4.120 0.000 0.000 0.295 58 V C 0.386 176.393 176.094 -0.145 0.000 1.035 58 V CA -0.664 61.571 62.300 -0.108 0.000 0.896 58 V CB 1.928 33.684 31.823 -0.112 0.000 0.986 58 V HN 0.944 nan 8.190 nan 0.000 0.447 59 T N 4.909 119.397 114.554 -0.109 0.000 2.744 59 T HA 0.406 4.756 4.350 0.000 0.000 0.291 59 T C -0.909 173.728 174.700 -0.104 0.000 0.957 59 T CA 0.060 62.063 62.100 -0.161 0.000 1.002 59 T CB 0.082 68.843 68.868 -0.179 0.000 0.919 59 T HN 0.455 nan 8.240 nan 0.000 0.468 60 Y N 2.416 122.637 120.300 -0.131 0.000 2.328 60 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 60 Y C -0.945 175.126 175.900 0.284 0.000 1.008 60 Y CA -1.678 56.505 58.100 0.139 0.000 1.129 60 Y CB 0.837 39.376 38.460 0.132 0.000 1.185 60 Y HN 0.648 nan 8.280 nan 0.000 0.476 61 W N 4.038 125.734 121.300 0.660 0.000 2.469 61 W HA 0.738 5.398 4.660 0.000 0.000 0.320 61 W C -0.554 176.201 176.519 0.393 0.000 1.086 61 W CA -0.633 56.987 57.345 0.459 0.000 1.211 61 W CB 1.329 30.903 29.460 0.190 0.000 1.298 61 W HN 0.662 nan 8.180 nan 0.000 0.525 62 A N 3.358 126.350 122.820 0.286 0.000 2.340 62 A HA 0.628 4.948 4.320 0.000 0.000 0.331 62 A C -0.825 176.741 177.584 -0.029 0.000 1.140 62 A CA -0.721 51.148 52.037 -0.280 0.000 0.801 62 A CB 1.139 19.602 19.000 -0.895 0.000 1.234 62 A HN 0.641 nan 8.150 nan 0.000 0.469 63 N N 2.526 121.199 118.700 -0.045 0.000 2.371 63 N HA 0.315 5.055 4.740 0.000 0.000 0.291 63 N C -2.437 173.123 175.510 0.083 0.000 1.053 63 N CA -1.647 51.425 53.050 0.036 0.000 0.870 63 N CB 2.700 41.216 38.487 0.049 0.000 1.503 63 N HN 0.267 nan 8.380 nan 0.000 0.485 64 P HA -0.021 nan 4.420 nan 0.000 0.215 64 P C -0.631 176.671 177.300 0.004 0.000 1.157 64 P CA 1.314 64.447 63.100 0.055 0.000 0.859 64 P CB 0.305 32.047 31.700 0.071 0.000 0.786 65 D N -2.709 117.644 120.400 -0.078 0.000 2.722 65 D HA 0.059 4.699 4.640 0.000 0.000 0.231 65 D C -0.954 175.038 176.300 -0.513 0.000 1.218 65 D CA -0.706 53.186 54.000 -0.181 0.000 0.753 65 D CB 1.189 41.949 40.800 -0.066 0.000 1.471 65 D HN -0.256 nan 8.370 nan 0.000 0.455 66 V N 2.278 121.787 119.914 -0.675 0.000 2.485 66 V HA 0.057 4.177 4.120 0.000 0.000 0.287 66 V C 0.321 176.093 176.094 -0.536 0.000 1.022 66 V CA 0.442 62.061 62.300 -1.134 0.000 1.067 66 V CB -0.716 30.774 31.823 -0.556 0.000 0.967 66 V HN 0.669 nan 8.190 nan 0.000 0.479 67 Y N 2.699 122.657 120.300 -0.570 0.000 2.610 67 Y HA 0.463 5.013 4.550 0.000 0.000 0.254 67 Y C 0.616 176.390 175.900 -0.211 0.000 1.110 67 Y CA -0.820 57.109 58.100 -0.286 0.000 1.238 67 Y CB -0.113 38.191 38.460 -0.261 0.000 1.322 67 Y HN 0.557 nan 8.280 nan 0.000 0.547 68 H N 4.476 123.438 119.070 -0.179 0.000 2.502 68 H HA 0.331 4.887 4.556 0.000 0.000 0.327 68 H C -2.466 172.755 175.328 -0.178 0.000 1.099 68 H CA -2.381 53.559 56.048 -0.179 0.000 1.323 68 H CB 1.403 31.045 29.762 -0.200 0.000 1.450 68 H HN 0.100 nan 8.280 nan 0.000 0.502 69 P HA 0.260 nan 4.420 nan 0.000 0.271 69 P C 0.134 176.903 177.300 -0.884 0.000 1.216 69 P CA 0.054 62.893 63.100 -0.434 0.000 0.771 69 P CB 1.141 32.737 31.700 -0.173 0.000 0.864 70 G N 2.929 110.685 108.800 -1.741 0.000 2.350 70 G HA2 0.247 4.207 3.960 0.000 0.000 0.304 70 G HA3 0.247 4.207 3.960 0.000 0.000 0.304 70 G C -3.497 170.735 174.900 -1.113 0.000 1.421 70 G CA -0.888 43.212 45.100 -1.665 0.000 0.934 70 G HN 0.387 nan 8.290 nan 0.000 0.632 71 P HA 0.559 nan 4.420 nan 0.000 0.281 71 P C -0.533 176.740 177.300 -0.045 0.000 1.249 71 P CA -0.385 62.682 63.100 -0.055 0.000 0.810 71 P CB 2.084 33.868 31.700 0.140 0.000 1.008 72 V N 3.205 123.137 119.914 0.030 0.000 2.513 72 V HA 0.359 4.479 4.120 0.000 0.000 0.299 72 V C 0.255 176.285 176.094 -0.107 0.000 1.035 72 V CA -0.232 62.011 62.300 -0.095 0.000 0.889 72 V CB 1.262 33.040 31.823 -0.075 0.000 0.988 72 V HN 0.565 nan 8.190 nan 0.000 0.440 73 Q N 3.206 122.800 119.800 -0.343 0.000 2.379 73 Q HA 0.641 4.981 4.340 0.000 0.000 0.278 73 Q C -1.933 173.740 176.000 -0.544 0.000 1.068 73 Q CA -0.575 55.102 55.803 -0.210 0.000 0.816 73 Q CB 3.203 31.964 28.738 0.039 0.000 1.387 73 Q HN 0.607 nan 8.270 nan 0.000 0.413 74 F N 0.815 120.797 119.950 0.053 0.000 2.540 74 F HA 0.561 5.088 4.527 0.000 0.000 0.317 74 F C -0.950 174.863 175.800 0.022 0.000 1.104 74 F CA -0.588 57.427 58.000 0.024 0.000 0.913 74 F CB 1.363 40.366 39.000 0.005 0.000 1.170 74 F HN 0.403 nan 8.300 nan 0.000 0.450 75 Y N 1.990 122.403 120.300 0.189 0.000 2.570 75 Y HA 0.759 5.309 4.550 0.000 0.000 0.345 75 Y C -0.274 175.766 175.900 0.234 0.000 1.014 75 Y CA -1.232 56.984 58.100 0.194 0.000 1.063 75 Y CB 2.247 40.860 38.460 0.255 0.000 1.272 75 Y HN 0.407 nan 8.280 nan 0.000 0.477 76 M N 1.518 121.181 119.600 0.105 0.000 2.619 76 M HA 0.843 5.323 4.480 0.000 0.000 0.297 76 M C -1.283 174.913 176.300 -0.175 0.000 1.229 76 M CA -0.976 54.290 55.300 -0.056 0.000 0.860 76 M CB 2.702 35.045 32.600 -0.428 0.000 1.741 76 M HN 0.722 nan 8.290 nan 0.000 0.462 77 A N 1.800 124.582 122.820 -0.064 0.000 2.459 77 A HA 0.674 4.994 4.320 0.000 0.000 0.296 77 A C -1.319 176.230 177.584 -0.059 0.000 1.039 77 A CA -0.698 51.203 52.037 -0.227 0.000 0.698 77 A CB 1.561 19.837 19.000 -1.208 0.000 1.261 77 A HN 0.903 nan 8.150 nan 0.000 0.405 78 R N 2.103 122.466 120.500 -0.229 0.000 2.308 78 R HA 0.536 4.876 4.340 0.000 0.000 0.305 78 R C -0.846 174.826 176.300 -1.047 0.000 1.053 78 R CA -0.303 55.277 56.100 -0.867 0.000 0.957 78 R CB 0.798 30.637 30.300 -0.769 0.000 1.022 78 R HN 0.512 nan 8.270 nan 0.000 0.461 79 V N 7.296 126.536 119.914 -1.124 0.000 2.530 79 V HA 0.208 4.328 4.120 0.000 0.000 0.282 79 V C -1.936 173.639 176.094 -0.866 0.000 1.048 79 V CA -1.672 59.781 62.300 -1.411 0.000 0.997 79 V CB 1.079 32.436 31.823 -0.777 0.000 0.987 79 V HN 0.824 nan 8.190 nan 0.000 0.477 80 P HA 0.088 nan 4.420 nan 0.000 0.268 80 P C 0.512 177.637 177.300 -0.291 0.000 1.205 80 P CA -0.099 62.752 63.100 -0.414 0.000 0.771 80 P CB 0.523 32.045 31.700 -0.296 0.000 0.858 81 D N 2.273 122.562 120.400 -0.185 0.000 2.228 81 D HA -0.110 4.530 4.640 0.000 0.000 0.203 81 D C 1.758 177.999 176.300 -0.098 0.000 0.988 81 D CA 1.467 55.400 54.000 -0.111 0.000 0.864 81 D CB -0.338 40.419 40.800 -0.072 0.000 0.928 81 D HN 0.533 nan 8.370 nan 0.000 0.469 82 G N -0.120 108.618 108.800 -0.104 0.000 3.383 82 G HA2 0.027 3.987 3.960 0.000 0.000 0.251 82 G HA3 0.027 3.987 3.960 0.000 0.000 0.251 82 G C 0.392 175.244 174.900 -0.080 0.000 1.203 82 G CA -0.149 44.906 45.100 -0.075 0.000 0.852 82 G HN 0.006 nan 8.290 nan 0.000 0.531 83 E N -0.025 120.097 120.200 -0.130 0.000 2.378 83 E HA 0.287 4.637 4.350 0.000 0.000 0.265 83 E C -1.552 174.958 176.600 -0.150 0.000 0.932 83 E CA -0.695 55.638 56.400 -0.112 0.000 0.795 83 E CB 2.011 31.621 29.700 -0.150 0.000 1.296 83 E HN 0.005 nan 8.360 nan 0.000 0.438 84 D N 1.187 121.530 120.400 -0.095 0.000 2.256 84 D HA 0.138 4.778 4.640 0.000 0.000 0.240 84 D C 0.912 177.152 176.300 -0.099 0.000 1.062 84 D CA -0.555 53.355 54.000 -0.151 0.000 0.832 84 D CB 1.545 42.290 40.800 -0.092 0.000 1.135 84 D HN 0.281 nan 8.370 nan 0.000 0.484 85 I N 4.424 124.857 120.570 -0.228 0.000 2.315 85 I HA -0.260 3.910 4.170 0.000 0.000 0.251 85 I C 1.415 177.563 176.117 0.052 0.000 1.125 85 I CA 1.422 62.682 61.300 -0.066 0.000 1.392 85 I CB -0.187 37.733 38.000 -0.133 0.000 1.065 85 I HN 0.369 nan 8.210 nan 0.000 0.424 86 N N -0.036 118.664 118.700 0.001 0.000 2.396 86 N HA -0.061 4.679 4.740 0.000 0.000 0.180 86 N C 1.684 177.226 175.510 0.053 0.000 1.028 86 N CA 1.369 54.439 53.050 0.033 0.000 0.893 86 N CB -0.105 38.385 38.487 0.005 0.000 0.967 86 N HN 0.607 nan 8.380 nan 0.000 0.440 87 S N -2.302 113.439 115.700 0.069 0.000 2.603 87 S HA 0.111 4.581 4.470 0.000 0.000 0.232 87 S C -0.034 174.639 174.600 0.122 0.000 1.016 87 S CA -0.769 57.474 58.200 0.072 0.000 0.976 87 S CB -0.069 63.159 63.200 0.047 0.000 0.921 87 S HN 0.286 nan 8.310 nan 0.000 0.516 88 W N 3.365 124.648 121.300 -0.028 0.000 2.322 88 W HA 0.556 5.216 4.660 0.000 0.000 0.307 88 W C 0.021 176.545 176.519 0.008 0.000 1.220 88 W CA -0.555 56.774 57.345 -0.026 0.000 1.210 88 W CB 0.762 30.189 29.460 -0.055 0.000 1.223 88 W HN 0.061 nan 8.180 nan 0.000 0.511 89 N N 3.653 122.042 118.700 -0.519 0.000 2.184 89 N HA 0.129 4.869 4.740 0.000 0.000 0.206 89 N C 0.711 175.886 175.510 -0.559 0.000 1.151 89 N CA 0.690 53.514 53.050 -0.377 0.000 0.878 89 N CB 0.867 39.236 38.487 -0.197 0.000 1.014 89 N HN 0.797 nan 8.380 nan 0.000 0.512 90 G N 1.691 109.601 108.800 -1.483 0.000 2.248 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 90 G C -0.646 174.012 174.900 -0.404 0.000 1.082 90 G CA -0.260 44.136 45.100 -1.174 0.000 0.863 90 G HN 0.190 nan 8.290 nan 0.000 0.495 91 D N 0.335 120.464 120.400 -0.452 0.000 2.357 91 D HA 0.534 5.174 4.640 0.000 0.000 0.242 91 D C 1.212 177.468 176.300 -0.073 0.000 1.153 91 D CA 1.415 55.317 54.000 -0.164 0.000 0.918 91 D CB 1.002 41.709 40.800 -0.156 0.000 1.181 91 D HN 1.448 nan 8.370 nan 0.000 0.435 92 G N -0.066 108.728 108.800 -0.010 0.000 2.796 92 G HA2 0.025 3.985 3.960 0.000 0.000 0.226 92 G HA3 0.025 3.985 3.960 0.000 0.000 0.226 92 G C -0.126 174.808 174.900 0.057 0.000 1.381 92 G CA -0.236 44.872 45.100 0.014 0.000 0.867 92 G HN 0.745 nan 8.290 nan 0.000 0.552 93 A N -0.124 122.722 122.820 0.044 0.000 2.990 93 A HA 0.585 4.905 4.320 0.000 0.000 0.282 93 A C 1.458 179.097 177.584 0.093 0.000 1.688 93 A CA 0.931 53.006 52.037 0.063 0.000 1.391 93 A CB -0.615 18.403 19.000 0.029 0.000 1.112 93 A HN 2.299 nan 8.150 nan 0.000 0.588 94 V N -3.217 116.758 119.914 0.101 0.000 3.432 94 V HA 0.313 4.433 4.120 0.000 0.000 0.298 94 V C -0.036 176.098 176.094 0.067 0.000 1.464 94 V CA -0.601 61.733 62.300 0.057 0.000 1.046 94 V CB -1.086 30.758 31.823 0.035 0.000 0.887 94 V HN 0.593 nan 8.190 nan 0.000 0.441 95 W N 2.067 123.504 121.300 0.228 0.000 2.365 95 W HA 0.710 5.370 4.660 0.000 0.000 0.316 95 W C -0.345 176.415 176.519 0.400 0.000 1.164 95 W CA -0.964 56.553 57.345 0.287 0.000 1.204 95 W CB 1.039 30.661 29.460 0.271 0.000 1.213 95 W HN 0.292 nan 8.180 nan 0.000 0.539 96 F N 0.664 120.945 119.950 0.552 0.000 2.551 96 F HA 0.585 5.112 4.527 0.000 0.000 0.316 96 F C -0.387 175.647 175.800 0.389 0.000 1.089 96 F CA -2.381 55.854 58.000 0.392 0.000 0.915 96 F CB 1.045 40.139 39.000 0.156 0.000 1.186 96 F HN 0.198 nan 8.300 nan 0.000 0.456 97 K N 1.949 122.497 120.400 0.246 0.000 2.322 97 K HA 0.432 4.752 4.320 0.000 0.000 0.283 97 K C 0.423 177.106 176.600 0.138 0.000 1.042 97 K CA -0.069 56.093 56.287 -0.208 0.000 0.958 97 K CB 1.301 33.569 32.500 -0.387 0.000 0.984 97 K HN 0.819 nan 8.250 nan 0.000 0.473 98 V N 1.769 121.751 119.914 0.113 0.000 3.556 98 V HA 0.315 4.435 4.120 0.000 0.000 0.287 98 V C -0.499 175.767 176.094 0.286 0.000 1.422 98 V CA -0.215 62.245 62.300 0.267 0.000 1.038 98 V CB -0.585 31.391 31.823 0.256 0.000 0.850 98 V HN 0.767 nan 8.190 nan 0.000 0.437 99 Y N 1.058 121.415 120.300 0.095 0.000 2.565 99 Y HA 0.647 5.197 4.550 0.000 0.000 0.330 99 Y C -1.278 174.655 175.900 0.055 0.000 1.150 99 Y CA -0.469 57.709 58.100 0.131 0.000 1.055 99 Y CB 1.606 40.237 38.460 0.286 0.000 1.337 99 Y HN 0.449 nan 8.280 nan 0.000 0.457 100 E N 3.946 123.664 120.200 -0.803 0.000 2.380 100 E HA 0.312 4.662 4.350 0.000 0.000 0.281 100 E C -2.112 173.995 176.600 -0.822 0.000 0.999 100 E CA -0.869 55.221 56.400 -0.517 0.000 0.800 100 E CB 1.969 31.527 29.700 -0.235 0.000 1.228 100 E HN 0.549 nan 8.360 nan 0.000 0.436 101 D N 1.079 121.230 120.400 -0.415 0.000 2.326 101 D HA 0.463 5.103 4.640 0.000 0.000 0.251 101 D C -0.910 175.151 176.300 -0.398 0.000 1.023 101 D CA -0.174 53.633 54.000 -0.323 0.000 0.966 101 D CB 1.150 42.008 40.800 0.096 0.000 1.156 101 D HN 0.423 nan 8.370 nan 0.000 0.494 102 H N -0.762 118.326 119.070 0.030 0.000 2.717 102 H HA 0.387 4.943 4.556 0.000 0.000 0.366 102 H C -2.092 173.054 175.328 -0.303 0.000 1.132 102 H CA -1.523 54.498 56.048 -0.044 0.000 1.180 102 H CB 2.301 32.051 29.762 -0.019 0.000 1.678 102 H HN 0.122 nan 8.280 nan 0.000 0.537 103 P HA 0.108 nan 4.420 nan 0.000 0.278 103 P C -0.509 176.177 177.300 -1.023 0.000 1.266 103 P CA -0.611 61.810 63.100 -1.132 0.000 0.807 103 P CB 1.133 31.532 31.700 -2.169 0.000 1.094 104 T N -1.685 112.355 114.554 -0.857 0.000 2.902 104 T HA 0.586 4.936 4.350 0.000 0.000 0.283 104 T C -0.199 174.041 174.700 -0.767 0.000 1.009 104 T CA -0.480 61.205 62.100 -0.691 0.000 1.051 104 T CB 0.219 68.897 68.868 -0.316 0.000 0.999 104 T HN 0.110 nan 8.240 nan 0.000 0.474 105 F N 1.075 120.941 119.950 -0.140 0.000 2.408 105 F HA 0.741 5.268 4.527 0.000 0.000 0.344 105 F C 1.045 176.804 175.800 -0.069 0.000 1.112 105 F CA -0.213 57.721 58.000 -0.110 0.000 1.096 105 F CB 1.481 40.432 39.000 -0.083 0.000 1.129 105 F HN 1.104 nan 8.300 nan 0.000 0.486 106 G N 0.550 109.413 108.800 0.104 0.000 2.664 106 G HA2 0.460 4.420 3.960 0.000 0.000 0.303 106 G HA3 0.460 4.420 3.960 0.000 0.000 0.303 106 G C 0.353 175.295 174.900 0.070 0.000 1.243 106 G CA -0.169 44.971 45.100 0.067 0.000 0.826 106 G HN 0.666 nan 8.290 nan 0.000 0.498 107 A N -1.150 121.706 122.820 0.060 0.000 1.986 107 A HA 0.147 4.467 4.320 0.000 0.000 0.220 107 A C 1.154 178.793 177.584 0.092 0.000 1.171 107 A CA 1.970 54.051 52.037 0.074 0.000 0.640 107 A CB -0.417 18.622 19.000 0.065 0.000 0.811 107 A HN 0.579 nan 8.150 nan 0.000 0.451 108 Q N -1.841 118.004 119.800 0.075 0.000 2.495 108 Q HA 0.643 4.983 4.340 0.000 0.000 0.287 108 Q C -1.450 174.559 176.000 0.016 0.000 1.078 108 Q CA -0.853 55.001 55.803 0.085 0.000 0.793 108 Q CB 1.784 30.591 28.738 0.116 0.000 1.459 108 Q HN 0.316 nan 8.270 nan 0.000 0.422 109 L N 1.434 122.648 121.223 -0.015 0.000 2.326 109 L HA 0.465 4.805 4.340 0.000 0.000 0.278 109 L C 0.144 176.876 176.870 -0.231 0.000 1.092 109 L CA -0.353 54.360 54.840 -0.212 0.000 0.810 109 L CB 0.975 42.874 42.059 -0.267 0.000 1.153 109 L HN 0.706 nan 8.230 nan 0.000 0.439 110 T N -1.751 112.555 114.554 -0.413 0.000 2.824 110 T HA 0.521 4.871 4.350 0.000 0.000 0.282 110 T C -1.112 173.316 174.700 -0.452 0.000 0.993 110 T CA -0.702 61.250 62.100 -0.247 0.000 0.967 110 T CB 0.890 69.679 68.868 -0.132 0.000 0.960 110 T HN 0.337 nan 8.240 nan 0.000 0.441 111 W N 3.373 124.622 121.300 -0.084 0.000 2.520 111 W HA 0.439 5.099 4.660 0.000 0.000 0.323 111 W C -1.608 174.895 176.519 -0.026 0.000 1.062 111 W CA -2.543 54.755 57.345 -0.078 0.000 1.215 111 W CB 1.410 30.826 29.460 -0.074 0.000 1.340 111 W HN 0.500 nan 8.180 nan 0.000 0.516 112 P HA -0.114 nan 4.420 nan 0.000 0.239 112 P C 0.915 178.338 177.300 0.204 0.000 1.184 112 P CA 1.223 64.409 63.100 0.142 0.000 0.760 112 P CB 0.165 31.938 31.700 0.122 0.000 0.884 113 S N -2.519 113.350 115.700 0.282 0.000 2.497 113 S HA 0.048 4.518 4.470 0.000 0.000 0.218 113 S C 0.907 175.623 174.600 0.194 0.000 1.023 113 S CA -0.095 58.316 58.200 0.352 0.000 0.913 113 S CB -1.319 62.136 63.200 0.424 0.000 0.800 113 S HN 0.001 nan 8.310 nan 0.000 0.505 114 T N 2.941 117.582 114.554 0.144 0.000 2.800 114 T HA 0.405 4.755 4.350 0.000 0.000 0.283 114 T C 1.383 176.100 174.700 0.028 0.000 0.999 114 T CA 1.051 63.197 62.100 0.077 0.000 1.176 114 T CB -0.138 68.796 68.868 0.109 0.000 0.973 114 T HN 1.056 nan 8.240 nan 0.000 0.519 115 G N 3.079 111.876 108.800 -0.005 0.000 2.179 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 115 G C 0.105 174.970 174.900 -0.059 0.000 0.977 115 G CA 0.163 45.247 45.100 -0.027 0.000 0.641 115 G HN 0.671 nan 8.290 nan 0.000 0.533 116 K N 0.168 120.520 120.400 -0.081 0.000 2.118 116 K HA 0.678 4.998 4.320 0.000 0.000 0.267 116 K C 0.846 177.364 176.600 -0.136 0.000 0.991 116 K CA -0.030 56.133 56.287 -0.206 0.000 0.916 116 K CB 1.459 33.658 32.500 -0.500 0.000 1.041 116 K HN 0.054 nan 8.250 nan 0.000 0.455 117 S N -0.236 115.379 115.700 -0.141 0.000 2.564 117 S HA 0.013 4.483 4.470 0.000 0.000 0.231 117 S C 0.314 174.897 174.600 -0.029 0.000 1.067 117 S CA -0.134 58.106 58.200 0.067 0.000 0.908 117 S CB 0.666 64.015 63.200 0.249 0.000 0.809 117 S HN 0.555 nan 8.310 nan 0.000 0.491 118 S N 1.205 116.612 115.700 -0.488 0.000 2.442 118 S HA 0.688 5.158 4.470 0.000 0.000 0.297 118 S C -1.400 172.751 174.600 -0.748 0.000 1.131 118 S CA -0.518 57.171 58.200 -0.851 0.000 1.092 118 S CB 0.051 62.615 63.200 -1.060 0.000 0.998 118 S HN 0.157 nan 8.310 nan 0.000 0.478 119 F N 2.757 122.544 119.950 -0.271 0.000 2.518 119 F HA 0.586 5.113 4.527 0.000 0.000 0.323 119 F C 0.434 176.072 175.800 -0.271 0.000 1.129 119 F CA -0.895 57.031 58.000 -0.123 0.000 0.920 119 F CB 1.716 40.835 39.000 0.198 0.000 1.160 119 F HN 0.679 nan 8.300 nan 0.000 0.440 120 A N 3.513 126.233 122.820 -0.167 0.000 2.350 120 A HA 0.608 4.928 4.320 0.000 0.000 0.293 120 A C -0.662 176.707 177.584 -0.357 0.000 1.231 120 A CA -0.422 51.481 52.037 -0.223 0.000 0.883 120 A CB -0.120 18.785 19.000 -0.157 0.000 1.133 120 A HN 0.543 nan 8.150 nan 0.000 0.533 121 V N 6.569 126.240 119.914 -0.405 0.000 2.328 121 V HA 0.340 4.460 4.120 0.000 0.000 0.278 121 V C -2.098 173.867 176.094 -0.214 0.000 1.021 121 V CA -1.506 60.498 62.300 -0.494 0.000 0.838 121 V CB 1.405 32.786 31.823 -0.736 0.000 0.999 121 V HN 0.832 nan 8.190 nan 0.000 0.447 122 P HA 0.307 nan 4.420 nan 0.000 0.287 122 P C -0.750 176.563 177.300 0.022 0.000 1.281 122 P CA -0.281 62.816 63.100 -0.006 0.000 0.781 122 P CB 1.277 33.014 31.700 0.061 0.000 0.903 123 I N 5.977 126.547 120.570 0.001 0.000 2.322 123 I HA 0.216 4.386 4.170 0.000 0.000 0.292 123 I C -2.051 174.099 176.117 0.054 0.000 1.060 123 I CA -2.914 58.392 61.300 0.009 0.000 1.309 123 I CB 0.158 38.132 38.000 -0.044 0.000 1.415 123 I HN 0.093 nan 8.210 nan 0.000 0.492 124 P HA -0.012 nan 4.420 nan 0.000 0.263 124 P C -1.707 175.658 177.300 0.107 0.000 1.175 124 P CA -0.527 62.675 63.100 0.170 0.000 0.761 124 P CB 0.077 32.008 31.700 0.386 0.000 0.794 125 P HA -0.074 nan 4.420 nan 0.000 0.231 125 P C 0.683 178.022 177.300 0.064 0.000 1.168 125 P CA 0.918 64.047 63.100 0.050 0.000 0.779 125 P CB -0.111 31.607 31.700 0.031 0.000 0.844 126 c N -1.044 117.619 118.600 0.105 0.000 2.673 126 c HA 0.357 4.927 4.570 0.000 0.000 0.264 126 c C 1.712 175.873 174.090 0.118 0.000 1.304 126 c CA -1.078 55.318 56.329 0.112 0.000 1.727 126 c CB -1.995 40.594 42.510 0.131 0.000 1.932 126 c HN 0.144 nan 8.230 nan 0.000 0.563 127 I N 0.163 120.810 120.570 0.128 0.000 2.938 127 I HA 0.214 4.384 4.170 0.000 0.000 0.285 127 I C 0.376 176.546 176.117 0.088 0.000 1.182 127 I CA -0.167 61.175 61.300 0.071 0.000 1.388 127 I CB 0.420 38.459 38.000 0.066 0.000 1.390 127 I HN 0.114 nan 8.210 nan 0.000 0.600 128 K N 3.456 123.920 120.400 0.107 0.000 2.382 128 K HA 0.163 4.483 4.320 0.000 0.000 0.275 128 K C 0.002 176.707 176.600 0.175 0.000 1.009 128 K CA -0.296 56.051 56.287 0.100 0.000 0.970 128 K CB 0.696 33.222 32.500 0.044 0.000 0.934 128 K HN 0.811 nan 8.250 nan 0.000 0.479 129 S N 0.930 116.689 115.700 0.100 0.000 2.580 129 S HA 0.443 4.913 4.470 0.000 0.000 0.266 129 S C 0.202 174.860 174.600 0.098 0.000 1.354 129 S CA 0.272 58.529 58.200 0.095 0.000 1.008 129 S CB 0.911 64.125 63.200 0.024 0.000 0.898 129 S HN 0.952 nan 8.310 nan 0.000 0.555 130 G N 0.253 109.091 108.800 0.065 0.000 2.359 130 G HA2 0.148 4.108 3.960 0.000 0.000 0.303 130 G HA3 0.148 4.108 3.960 0.000 0.000 0.303 130 G C -1.892 172.985 174.900 -0.039 0.000 1.293 130 G CA -1.090 43.992 45.100 -0.030 0.000 0.964 130 G HN 0.473 nan 8.290 nan 0.000 0.531 131 Y N -0.471 119.776 120.300 -0.088 0.000 2.304 131 Y HA 0.680 5.230 4.550 0.000 0.000 0.327 131 Y C 0.346 176.161 175.900 -0.142 0.000 1.209 131 Y CA 0.415 58.501 58.100 -0.024 0.000 1.299 131 Y CB 1.106 39.525 38.460 -0.070 0.000 1.249 131 Y HN 0.558 nan 8.280 nan 0.000 0.519 132 Y N 0.904 121.280 120.300 0.127 0.000 2.609 132 Y HA 0.559 5.109 4.550 0.000 0.000 0.342 132 Y C -0.884 175.117 175.900 0.168 0.000 1.058 132 Y CA -1.243 56.913 58.100 0.093 0.000 1.055 132 Y CB 1.539 40.047 38.460 0.080 0.000 1.292 132 Y HN 0.299 nan 8.280 nan 0.000 0.476 133 L N 2.951 124.391 121.223 0.362 0.000 2.317 133 L HA 0.527 4.867 4.340 0.000 0.000 0.281 133 L C -1.305 175.839 176.870 0.457 0.000 1.024 133 L CA -1.015 54.062 54.840 0.395 0.000 0.810 133 L CB 1.702 44.010 42.059 0.416 0.000 1.240 133 L HN 0.387 nan 8.230 nan 0.000 0.427 134 L N 4.592 126.086 121.223 0.452 0.000 2.319 134 L HA 0.455 4.795 4.340 0.000 0.000 0.281 134 L C -0.317 176.840 176.870 0.477 0.000 1.005 134 L CA -0.212 54.895 54.840 0.445 0.000 0.828 134 L CB 1.343 43.609 42.059 0.345 0.000 1.227 134 L HN 0.527 nan 8.230 nan 0.000 0.415 135 R N 4.405 125.143 120.500 0.397 0.000 2.221 135 R HA 0.787 5.128 4.340 0.000 0.000 0.327 135 R C -0.845 175.413 176.300 -0.069 0.000 1.033 135 R CA -0.189 55.951 56.100 0.067 0.000 0.887 135 R CB 0.977 31.079 30.300 -0.330 0.000 1.057 135 R HN 0.837 nan 8.270 nan 0.000 0.455 136 A N 3.954 126.518 122.820 -0.428 0.000 2.306 136 A HA 0.399 4.719 4.320 0.000 0.000 0.314 136 A C -0.800 176.144 177.584 -1.066 0.000 1.164 136 A CA -0.482 50.889 52.037 -1.109 0.000 0.822 136 A CB 1.032 18.760 19.000 -2.119 0.000 1.130 136 A HN 0.865 nan 8.150 nan 0.000 0.496 137 E N 1.369 120.888 120.200 -1.136 0.000 2.335 137 E HA 0.365 4.715 4.350 0.000 0.000 0.280 137 E C -1.883 174.548 176.600 -0.282 0.000 0.918 137 E CA -0.552 55.547 56.400 -0.501 0.000 0.765 137 E CB 1.503 31.047 29.700 -0.260 0.000 1.218 137 E HN 0.585 nan 8.360 nan 0.000 0.425 138 Q N 4.594 124.468 119.800 0.123 0.000 2.285 138 Q HA 0.396 4.736 4.340 0.000 0.000 0.269 138 Q C -1.428 174.615 176.000 0.071 0.000 1.030 138 Q CA -0.674 55.231 55.803 0.171 0.000 0.788 138 Q CB 1.574 30.581 28.738 0.447 0.000 1.266 138 Q HN 0.679 nan 8.270 nan 0.000 0.438 139 I N 2.371 122.842 120.570 -0.166 0.000 2.328 139 I HA 0.375 4.545 4.170 0.000 0.000 0.287 139 I C 0.754 176.656 176.117 -0.358 0.000 1.012 139 I CA -0.875 60.150 61.300 -0.458 0.000 1.195 139 I CB 1.760 39.382 38.000 -0.631 0.000 1.350 139 I HN 0.594 nan 8.210 nan 0.000 0.464 140 G N 6.549 115.201 108.800 -0.247 0.000 2.349 140 G HA2 0.458 4.418 3.960 0.000 0.000 0.281 140 G HA3 0.458 4.418 3.960 0.000 0.000 0.281 140 G C 0.334 175.069 174.900 -0.275 0.000 1.182 140 G CA -0.350 44.678 45.100 -0.119 0.000 0.899 140 G HN 0.702 nan 8.290 nan 0.000 0.455 141 L N 3.291 124.372 121.223 -0.238 0.000 2.769 141 L HA 0.139 4.479 4.340 0.000 0.000 0.240 141 L C 2.018 178.796 176.870 -0.153 0.000 1.163 141 L CA -0.423 54.263 54.840 -0.257 0.000 0.962 141 L CB -0.122 41.770 42.059 -0.279 0.000 1.258 141 L HN 0.776 nan 8.230 nan 0.000 0.513 142 H N 0.686 119.687 119.070 -0.115 0.000 2.489 142 H HA -0.051 4.505 4.556 0.000 0.000 0.293 142 H C 1.161 176.580 175.328 0.151 0.000 1.066 142 H CA 1.727 57.836 56.048 0.101 0.000 1.305 142 H CB -0.257 29.595 29.762 0.149 0.000 1.386 142 H HN 0.354 nan 8.280 nan 0.000 0.551 143 V N -2.840 116.857 119.914 -0.362 0.000 2.841 143 V HA 0.721 4.841 4.120 0.000 0.000 0.363 143 V C 1.272 177.255 176.094 -0.186 0.000 1.330 143 V CA -0.086 62.096 62.300 -0.196 0.000 1.207 143 V CB 0.207 31.882 31.823 -0.247 0.000 1.318 143 V HN 0.416 nan 8.190 nan 0.000 0.603 144 A N 0.933 123.659 122.820 -0.157 0.000 2.307 144 A HA 0.154 4.474 4.320 0.000 0.000 0.218 144 A C 1.954 179.512 177.584 -0.044 0.000 1.228 144 A CA 0.710 52.670 52.037 -0.127 0.000 0.857 144 A CB -0.050 18.858 19.000 -0.154 0.000 0.897 144 A HN 0.714 nan 8.150 nan 0.000 0.495 145 Q N 0.002 119.800 119.800 -0.002 0.000 2.437 145 Q HA 0.031 4.371 4.340 0.000 0.000 0.210 145 Q C -0.036 175.975 176.000 0.017 0.000 0.972 145 Q CA 1.024 56.844 55.803 0.029 0.000 0.903 145 Q CB -0.451 28.330 28.738 0.071 0.000 0.967 145 Q HN 0.356 nan 8.270 nan 0.000 0.486 146 S N 0.228 115.927 115.700 -0.001 0.000 2.568 146 S HA 0.491 4.961 4.470 0.000 0.000 0.302 146 S C -0.511 174.084 174.600 -0.007 0.000 1.082 146 S CA -0.817 57.383 58.200 0.000 0.000 1.009 146 S CB 2.268 65.469 63.200 0.000 0.000 1.069 146 S HN 0.126 nan 8.310 nan 0.000 0.500 147 V N 2.385 122.299 119.914 0.001 0.000 2.557 147 V HA 0.311 4.431 4.120 0.000 0.000 0.301 147 V C 1.461 177.556 176.094 0.001 0.000 1.026 147 V CA 1.491 63.793 62.300 0.003 0.000 1.137 147 V CB -0.277 31.550 31.823 0.006 0.000 0.917 147 V HN 1.317 nan 8.190 nan 0.000 0.484 148 G N 4.126 112.929 108.800 0.006 0.000 2.159 148 G HA2 -0.202 3.758 3.960 0.000 0.000 0.256 148 G HA3 -0.202 3.758 3.960 0.000 0.000 0.256 148 G C 0.868 175.761 174.900 -0.013 0.000 0.977 148 G CA 0.416 45.523 45.100 0.011 0.000 0.652 148 G HN 1.271 nan 8.290 nan 0.000 0.531 149 G N 0.342 109.111 108.800 -0.051 0.000 2.494 149 G HA2 0.508 4.468 3.960 0.000 0.000 0.216 149 G HA3 0.508 4.468 3.960 0.000 0.000 0.216 149 G C 1.141 175.897 174.900 -0.239 0.000 1.140 149 G CA 1.247 46.271 45.100 -0.126 0.000 0.801 149 G HN 1.740 nan 8.290 nan 0.000 0.536 150 A N 0.044 122.748 122.820 -0.194 0.000 2.520 150 A HA 0.447 4.767 4.320 0.000 0.000 0.235 150 A C 0.081 177.403 177.584 -0.436 0.000 1.065 150 A CA 0.308 52.147 52.037 -0.331 0.000 0.764 150 A CB 0.123 18.957 19.000 -0.277 0.000 1.002 150 A HN 0.420 nan 8.150 nan 0.000 0.502 151 Q N 0.606 120.002 119.800 -0.673 0.000 2.341 151 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 151 Q C -1.735 173.798 176.000 -0.778 0.000 1.013 151 Q CA -0.091 55.215 55.803 -0.828 0.000 0.798 151 Q CB 1.762 29.778 28.738 -1.203 0.000 1.253 151 Q HN 0.625 nan 8.270 nan 0.000 0.457 152 F N 2.068 121.726 119.950 -0.488 0.000 2.405 152 F HA 0.327 4.854 4.527 0.000 0.000 0.355 152 F C -0.544 174.957 175.800 -0.498 0.000 1.121 152 F CA -0.579 57.194 58.000 -0.377 0.000 1.112 152 F CB 0.632 39.466 39.000 -0.276 0.000 1.126 152 F HN 0.424 nan 8.300 nan 0.000 0.481 153 Y N 4.626 125.038 120.300 0.188 0.000 2.356 153 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 153 Y C -0.057 176.125 175.900 0.471 0.000 0.958 153 Y CA -0.717 57.597 58.100 0.357 0.000 1.196 153 Y CB 0.835 39.450 38.460 0.259 0.000 1.137 153 Y HN 0.386 nan 8.280 nan 0.000 0.485 154 I N 2.096 123.024 120.570 0.598 0.000 3.042 154 I HA 0.734 4.904 4.170 0.000 0.000 0.310 154 I C -0.615 175.793 176.117 0.485 0.000 1.117 154 I CA -0.828 60.667 61.300 0.326 0.000 1.003 154 I CB 2.651 40.674 38.000 0.039 0.000 1.228 154 I HN 0.551 nan 8.210 nan 0.000 0.443 155 S N 1.953 117.785 115.700 0.220 0.000 2.597 155 S HA 0.558 5.028 4.470 0.000 0.000 0.274 155 S C -1.773 172.981 174.600 0.257 0.000 1.132 155 S CA -0.781 57.635 58.200 0.361 0.000 0.835 155 S CB 1.366 64.945 63.200 0.632 0.000 1.092 155 S HN 0.659 nan 8.310 nan 0.000 0.457 156 c N 2.244 121.050 118.600 0.343 0.000 2.441 156 c HA 0.965 5.535 4.570 0.000 0.000 0.318 156 c C 0.733 175.069 174.090 0.410 0.000 1.222 156 c CA -0.062 56.481 56.329 0.357 0.000 1.474 156 c CB 0.478 43.170 42.510 0.303 0.000 2.125 156 c HN 1.196 nan 8.230 nan 0.000 0.479 157 A N 2.945 126.020 122.820 0.424 0.000 2.306 157 A HA 0.731 5.051 4.320 0.000 0.000 0.330 157 A C -0.700 177.040 177.584 0.260 0.000 1.146 157 A CA -0.415 51.788 52.037 0.277 0.000 0.827 157 A CB 0.604 19.663 19.000 0.099 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.534 120.458 119.800 0.207 0.000 2.314 158 Q HA 0.552 4.892 4.340 0.000 0.000 0.259 158 Q C -1.501 174.617 176.000 0.198 0.000 0.951 158 Q CA -0.357 55.580 55.803 0.223 0.000 0.909 158 Q CB 1.529 30.388 28.738 0.202 0.000 1.236 158 Q HN 0.542 nan 8.270 nan 0.000 0.444 159 L N 0.913 122.274 121.223 0.229 0.000 2.323 159 L HA 0.541 4.881 4.340 0.000 0.000 0.265 159 L C -0.306 176.657 176.870 0.155 0.000 1.012 159 L CA -0.365 54.576 54.840 0.168 0.000 0.820 159 L CB 2.265 44.406 42.059 0.136 0.000 1.334 159 L HN 0.447 nan 8.230 nan 0.000 0.427 160 S N 0.826 116.524 115.700 -0.002 0.000 2.718 160 S HA 0.664 5.134 4.470 0.000 0.000 0.294 160 S C -1.171 173.338 174.600 -0.150 0.000 1.157 160 S CA -0.487 57.549 58.200 -0.274 0.000 1.121 160 S CB 0.562 63.560 63.200 -0.336 0.000 1.015 160 S HN 0.274 nan 8.310 nan 0.000 0.479 161 V N 5.664 125.530 119.914 -0.080 0.000 2.370 161 V HA 0.560 4.680 4.120 0.000 0.000 0.279 161 V C 0.597 176.666 176.094 -0.040 0.000 1.029 161 V CA -0.483 61.794 62.300 -0.038 0.000 0.870 161 V CB 1.148 32.951 31.823 -0.035 0.000 0.984 161 V HN 0.951 nan 8.190 nan 0.000 0.451 162 T N 0.459 114.985 114.554 -0.047 0.000 2.942 162 T HA 0.695 5.045 4.350 0.000 0.000 0.289 162 T C 0.848 175.539 174.700 -0.016 0.000 1.044 162 T CA -0.119 61.960 62.100 -0.035 0.000 1.023 162 T CB 1.702 70.544 68.868 -0.043 0.000 1.123 162 T HN 1.612 nan 8.240 nan 0.000 0.512 163 G N -0.063 108.732 108.800 -0.008 0.000 2.198 163 G HA2 -0.003 3.957 3.960 0.000 0.000 0.260 163 G HA3 -0.003 3.957 3.960 0.000 0.000 0.260 163 G C 0.512 175.416 174.900 0.008 0.000 1.025 163 G CA 0.156 45.256 45.100 -0.001 0.000 0.769 163 G HN 1.217 nan 8.290 nan 0.000 0.507 164 G N -0.873 107.936 108.800 0.017 0.000 2.494 164 G HA2 0.752 4.712 3.960 0.000 0.000 0.270 164 G HA3 0.752 4.712 3.960 0.000 0.000 0.270 164 G C 0.932 175.850 174.900 0.030 0.000 1.423 164 G CA 0.162 45.279 45.100 0.029 0.000 1.055 164 G HN 1.177 nan 8.290 nan 0.000 0.536 165 G N -1.775 107.049 108.800 0.041 0.000 3.194 165 G HA2 0.429 4.389 3.960 0.000 0.000 0.160 165 G HA3 0.429 4.389 3.960 0.000 0.000 0.160 165 G C 0.574 175.492 174.900 0.030 0.000 1.267 165 G CA 0.864 45.986 45.100 0.035 0.000 0.962 165 G HN 1.411 nan 8.290 nan 0.000 0.612 166 S N -1.173 114.544 115.700 0.028 0.000 3.053 166 S HA 0.248 4.718 4.470 0.000 0.000 0.255 166 S C -0.034 174.571 174.600 0.008 0.000 0.976 166 S CA -0.087 58.121 58.200 0.013 0.000 1.159 166 S CB 0.265 63.470 63.200 0.008 0.000 1.110 166 S HN 0.376 nan 8.310 nan 0.000 0.633 167 T N 3.000 117.571 114.554 0.029 0.000 2.794 167 T HA 0.447 4.797 4.350 0.000 0.000 0.296 167 T C -0.425 174.229 174.700 -0.078 0.000 0.949 167 T CA 0.026 62.148 62.100 0.036 0.000 1.101 167 T CB 1.179 70.146 68.868 0.165 0.000 0.905 167 T HN 0.381 nan 8.240 nan 0.000 0.516 168 E N 4.186 124.314 120.200 -0.121 0.000 2.174 168 E HA 0.374 4.724 4.350 0.000 0.000 0.282 168 E C -2.560 173.801 176.600 -0.400 0.000 0.992 168 E CA -2.461 53.788 56.400 -0.250 0.000 0.803 168 E CB 0.662 30.274 29.700 -0.146 0.000 1.090 168 E HN 0.219 nan 8.360 nan 0.000 0.396 169 P HA 0.151 nan 4.420 nan 0.000 0.271 169 P C -2.468 174.621 177.300 -0.352 0.000 1.233 169 P CA -0.868 61.643 63.100 -0.983 0.000 0.764 169 P CB 0.434 31.089 31.700 -1.741 0.000 0.825 170 P HA 0.115 nan 4.420 nan 0.000 0.278 170 P C -0.630 176.702 177.300 0.054 0.000 1.266 170 P CA -0.516 62.581 63.100 -0.003 0.000 0.807 170 P CB 0.499 32.229 31.700 0.050 0.000 1.094 171 N N -1.736 117.000 118.700 0.061 0.000 2.688 171 N HA -0.189 4.551 4.740 0.000 0.000 0.258 171 N C -0.347 175.237 175.510 0.123 0.000 1.016 171 N CA 0.413 53.514 53.050 0.085 0.000 0.747 171 N CB -1.219 37.327 38.487 0.099 0.000 0.895 171 N HN 0.419 nan 8.380 nan 0.000 0.543 172 K N 0.527 120.996 120.400 0.116 0.000 2.168 172 K HA 0.550 4.870 4.320 0.000 0.000 0.258 172 K C 0.412 177.089 176.600 0.127 0.000 1.010 172 K CA -0.499 55.897 56.287 0.181 0.000 0.929 172 K CB 0.969 33.570 32.500 0.169 0.000 0.998 172 K HN 0.206 nan 8.250 nan 0.000 0.479 173 V N -1.578 118.417 119.914 0.135 0.000 3.141 173 V HA 0.919 5.039 4.120 0.000 0.000 0.312 173 V C -0.945 175.086 176.094 -0.104 0.000 1.157 173 V CA -1.116 61.156 62.300 -0.047 0.000 1.041 173 V CB 1.723 33.433 31.823 -0.188 0.000 1.071 173 V HN 0.774 nan 8.190 nan 0.000 0.441 174 A N 0.960 123.609 122.820 -0.284 0.000 2.330 174 A HA 0.952 5.272 4.320 0.000 0.000 0.329 174 A C -1.354 175.828 177.584 -0.671 0.000 1.135 174 A CA -0.490 51.404 52.037 -0.239 0.000 0.817 174 A CB 1.240 20.177 19.000 -0.104 0.000 1.269 174 A HN 0.893 nan 8.150 nan 0.000 0.469 175 F N 1.823 121.642 119.950 -0.219 0.000 2.553 175 F HA 0.424 4.951 4.527 0.000 0.000 0.335 175 F C -2.111 173.530 175.800 -0.264 0.000 1.148 175 F CA -2.081 55.676 58.000 -0.405 0.000 0.963 175 F CB 2.111 40.690 39.000 -0.702 0.000 1.217 175 F HN 0.345 nan 8.300 nan 0.000 0.441 176 P HA 0.417 nan 4.420 nan 0.000 0.273 176 P C 0.533 177.717 177.300 -0.193 0.000 1.250 176 P CA 0.519 63.541 63.100 -0.129 0.000 0.793 176 P CB 1.678 33.311 31.700 -0.112 0.000 1.011 177 G N -0.306 108.361 108.800 -0.222 0.000 3.033 177 G HA2 -0.175 3.785 3.960 0.000 0.000 0.196 177 G HA3 -0.175 3.785 3.960 0.000 0.000 0.196 177 G C 1.169 175.917 174.900 -0.254 0.000 1.078 177 G CA 0.521 45.496 45.100 -0.209 0.000 0.805 177 G HN 0.645 nan 8.290 nan 0.000 0.472 178 A N -0.437 122.084 122.820 -0.499 0.000 2.015 178 A HA 0.469 4.789 4.320 0.000 0.000 0.219 178 A C 0.846 178.368 177.584 -0.102 0.000 1.163 178 A CA 1.374 53.128 52.037 -0.472 0.000 0.646 178 A CB -0.288 18.087 19.000 -1.040 0.000 0.806 178 A HN 0.645 nan 8.150 nan 0.000 0.448 179 Y N -0.890 119.354 120.300 -0.092 0.000 2.446 179 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 179 Y C 0.447 176.322 175.900 -0.043 0.000 1.055 179 Y CA -1.977 56.106 58.100 -0.028 0.000 1.101 179 Y CB 1.367 39.817 38.460 -0.017 0.000 1.221 179 Y HN 0.016 nan 8.280 nan 0.000 0.460 180 S N 0.499 116.297 115.700 0.164 0.000 2.513 180 S HA 0.670 5.140 4.470 0.000 0.000 0.299 180 S C 0.668 175.304 174.600 0.058 0.000 1.087 180 S CA -0.122 58.122 58.200 0.073 0.000 1.012 180 S CB 1.256 64.484 63.200 0.047 0.000 1.044 180 S HN 0.818 nan 8.310 nan 0.000 0.485 181 A N 2.641 125.482 122.820 0.036 0.000 2.178 181 A HA 0.038 4.358 4.320 0.000 0.000 0.218 181 A C 1.703 179.301 177.584 0.023 0.000 1.157 181 A CA 1.754 53.810 52.037 0.031 0.000 0.689 181 A CB -0.915 18.096 19.000 0.017 0.000 0.787 181 A HN 1.078 nan 8.150 nan 0.000 0.465 182 T N -3.236 111.329 114.554 0.019 0.000 3.092 182 T HA 0.163 4.513 4.350 0.000 0.000 0.258 182 T C -0.195 174.509 174.700 0.007 0.000 1.031 182 T CA -0.380 61.727 62.100 0.012 0.000 0.925 182 T CB -0.143 68.731 68.868 0.009 0.000 1.036 182 T HN 0.168 nan 8.240 nan 0.000 0.544 183 D N 4.123 124.529 120.400 0.009 0.000 2.472 183 D HA 0.080 4.720 4.640 0.000 0.000 0.237 183 D C -1.060 175.226 176.300 -0.023 0.000 1.141 183 D CA -1.641 52.356 54.000 -0.005 0.000 0.875 183 D CB 1.420 42.215 40.800 -0.008 0.000 1.192 183 D HN 0.146 nan 8.370 nan 0.000 0.450 184 P HA -0.117 nan 4.420 nan 0.000 0.221 184 P C 1.004 178.263 177.300 -0.070 0.000 1.145 184 P CA 0.954 64.025 63.100 -0.047 0.000 0.795 184 P CB 0.313 31.976 31.700 -0.061 0.000 0.775 185 G N -1.364 107.358 108.800 -0.130 0.000 3.088 185 G HA2 0.152 4.112 3.960 0.000 0.000 0.217 185 G HA3 0.152 4.112 3.960 0.000 0.000 0.217 185 G C 1.349 176.277 174.900 0.047 0.000 1.159 185 G CA -0.043 44.971 45.100 -0.144 0.000 0.760 185 G HN 0.243 nan 8.290 nan 0.000 0.550 186 I N -0.800 119.764 120.570 -0.010 0.000 3.443 186 I HA 0.272 4.442 4.170 0.000 0.000 0.277 186 I C 0.100 176.209 176.117 -0.013 0.000 1.169 186 I CA -0.090 61.197 61.300 -0.022 0.000 1.419 186 I CB 0.534 38.533 38.000 -0.002 0.000 1.331 186 I HN 0.022 nan 8.210 nan 0.000 0.458 187 L N 3.257 124.481 121.223 0.002 0.000 2.270 187 L HA 0.593 4.933 4.340 0.000 0.000 0.286 187 L C -0.691 176.190 176.870 0.019 0.000 1.059 187 L CA 0.116 54.958 54.840 0.004 0.000 0.839 187 L CB 0.579 42.642 42.059 0.007 0.000 1.221 187 L HN 0.093 nan 8.230 nan 0.000 0.431 188 I N 3.747 124.331 120.570 0.024 0.000 2.882 188 I HA 0.367 4.537 4.170 0.000 0.000 0.298 188 I C -1.792 174.351 176.117 0.043 0.000 1.462 188 I CA -0.639 60.691 61.300 0.050 0.000 1.000 188 I CB 2.135 40.201 38.000 0.109 0.000 1.340 188 I HN 0.551 nan 8.210 nan 0.000 0.462 189 N N 6.951 125.685 118.700 0.057 0.000 2.501 189 N HA 0.344 5.084 4.740 0.000 0.000 0.245 189 N C 0.512 176.046 175.510 0.040 0.000 0.974 189 N CA -0.543 52.553 53.050 0.077 0.000 0.941 189 N CB 1.106 39.662 38.487 0.116 0.000 1.122 189 N HN 0.716 nan 8.380 nan 0.000 0.507 190 I N 0.589 121.105 120.570 -0.091 0.000 3.564 190 I HA 0.059 4.229 4.170 0.000 0.000 0.294 190 I C 0.035 176.029 176.117 -0.206 0.000 1.289 190 I CA 0.353 61.558 61.300 -0.158 0.000 1.325 190 I CB -0.170 37.683 38.000 -0.245 0.000 1.039 190 I HN 0.234 nan 8.210 nan 0.000 0.474 191 Y N 0.464 120.855 120.300 0.153 0.000 2.441 191 Y HA 0.258 4.808 4.550 0.000 0.000 0.288 191 Y C 0.287 176.323 175.900 0.227 0.000 1.118 191 Y CA 0.061 58.263 58.100 0.170 0.000 1.215 191 Y CB 0.145 38.698 38.460 0.155 0.000 1.118 191 Y HN 0.219 nan 8.280 nan 0.000 0.547 192 Y N 0.646 121.077 120.300 0.218 0.000 2.390 192 Y HA 0.503 5.053 4.550 0.000 0.000 0.324 192 Y C -3.220 172.741 175.900 0.101 0.000 1.151 192 Y CA -3.237 54.946 58.100 0.139 0.000 1.053 192 Y CB 1.435 39.968 38.460 0.121 0.000 1.277 192 Y HN -0.186 nan 8.280 nan 0.000 0.432 193 P HA 0.279 nan 4.420 nan 0.000 0.278 193 P C -0.952 176.258 177.300 -0.150 0.000 1.238 193 P CA -0.392 62.282 63.100 -0.710 0.000 0.794 193 P CB 1.075 32.376 31.700 -0.664 0.000 0.955 194 V N 5.162 125.083 119.914 0.012 0.000 2.557 194 V HA 0.017 4.137 4.120 0.000 0.000 0.301 194 V C -1.775 174.344 176.094 0.042 0.000 1.026 194 V CA -0.687 61.655 62.300 0.069 0.000 1.137 194 V CB -0.539 31.350 31.823 0.110 0.000 0.917 194 V HN 0.616 nan 8.190 nan 0.000 0.484 195 P HA 0.144 nan 4.420 nan 0.000 0.269 195 P C 0.716 178.070 177.300 0.090 0.000 1.209 195 P CA -0.008 63.143 63.100 0.085 0.000 0.776 195 P CB 0.498 32.302 31.700 0.174 0.000 0.876 196 T N -2.817 111.669 114.554 -0.113 0.000 3.044 196 T HA 0.277 4.627 4.350 0.000 0.000 0.260 196 T C 0.349 174.412 174.700 -1.061 0.000 1.019 196 T CA -0.047 61.799 62.100 -0.423 0.000 0.921 196 T CB -0.292 68.407 68.868 -0.281 0.000 1.053 196 T HN 0.467 nan 8.240 nan 0.000 0.533 197 S N -0.005 115.366 115.700 -0.547 0.000 2.570 197 S HA 0.695 5.165 4.470 0.000 0.000 0.270 197 S C -1.898 172.824 174.600 0.203 0.000 1.149 197 S CA -0.974 57.001 58.200 -0.374 0.000 0.837 197 S CB 2.054 65.114 63.200 -0.233 0.000 1.124 197 S HN 0.335 nan 8.310 nan 0.000 0.465 198 Y N 0.802 121.227 120.300 0.207 0.000 2.401 198 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 198 Y C -1.436 174.566 175.900 0.171 0.000 1.071 198 Y CA -0.443 57.791 58.100 0.222 0.000 1.049 198 Y CB 1.880 40.509 38.460 0.282 0.000 1.239 198 Y HN 0.837 nan 8.280 nan 0.000 0.437 199 Q N 4.758 124.183 119.800 -0.626 0.000 2.430 199 Q HA 0.313 4.653 4.340 0.000 0.000 0.245 199 Q C -0.866 174.749 176.000 -0.641 0.000 1.021 199 Q CA -0.719 54.820 55.803 -0.441 0.000 0.867 199 Q CB 0.479 29.067 28.738 -0.249 0.000 1.210 199 Q HN 0.612 nan 8.270 nan 0.000 0.487 200 N N 4.439 122.980 118.700 -0.265 0.000 2.454 200 N HA 0.052 4.792 4.740 0.000 0.000 0.260 200 N C -2.244 173.266 175.510 -0.000 0.000 1.218 200 N CA -0.524 52.522 53.050 -0.006 0.000 0.904 200 N CB 0.295 38.903 38.487 0.201 0.000 1.065 200 N HN 0.351 nan 8.380 nan 0.000 0.462 201 P HA 0.291 nan 4.420 nan 0.000 0.274 201 P C 0.411 177.908 177.300 0.327 0.000 1.237 201 P CA -0.108 63.011 63.100 0.032 0.000 0.793 201 P CB 0.743 32.266 31.700 -0.296 0.000 0.977 202 G N 1.168 110.247 108.800 0.464 0.000 2.685 202 G HA2 -0.070 3.890 3.960 0.000 0.000 0.387 202 G HA3 -0.070 3.890 3.960 0.000 0.000 0.387 202 G C -2.925 172.167 174.900 0.321 0.000 1.324 202 G CA -0.582 44.847 45.100 0.549 0.000 0.878 202 G HN 0.660 nan 8.290 nan 0.000 0.527 203 P HA 0.556 nan 4.420 nan 0.000 0.275 203 P C 0.362 177.773 177.300 0.185 0.000 1.266 203 P CA 0.466 63.697 63.100 0.218 0.000 0.793 203 P CB 0.616 32.458 31.700 0.236 0.000 1.074 204 A N 0.793 123.707 122.820 0.156 0.000 2.366 204 A HA 0.273 4.593 4.320 0.000 0.000 0.249 204 A C 0.317 177.993 177.584 0.155 0.000 1.084 204 A CA -0.498 51.620 52.037 0.136 0.000 0.794 204 A CB -0.303 18.765 19.000 0.114 0.000 1.034 204 A HN 0.361 nan 8.150 nan 0.000 0.491 205 V N 1.606 121.594 119.914 0.124 0.000 2.655 205 V HA 0.087 4.207 4.120 0.000 0.000 0.300 205 V C 0.199 176.414 176.094 0.203 0.000 1.044 205 V CA 0.298 62.681 62.300 0.137 0.000 1.095 205 V CB 0.053 31.920 31.823 0.073 0.000 0.952 205 V HN 0.667 nan 8.190 nan 0.000 0.485 206 F N 5.400 125.445 119.950 0.158 0.000 2.410 206 F HA 0.587 5.114 4.527 0.000 0.000 0.348 206 F C 0.435 176.309 175.800 0.124 0.000 1.106 206 F CA -0.107 57.984 58.000 0.152 0.000 1.163 206 F CB 1.006 40.140 39.000 0.223 0.000 1.129 206 F HN 0.564 nan 8.300 nan 0.000 0.516 207 S N 4.932 120.119 115.700 -0.856 0.000 2.546 207 S HA 0.675 5.145 4.470 0.000 0.000 0.274 207 S C -0.715 173.361 174.600 -0.873 0.000 1.121 207 S CA -0.964 56.832 58.200 -0.673 0.000 0.887 207 S CB 0.533 63.578 63.200 -0.260 0.000 1.094 207 S HN 0.819 nan 8.310 nan 0.000 0.474 208 c N 0.000 118.273 118.600 -0.544 0.000 2.653 208 c HA 0.000 4.570 4.570 0.000 0.000 0.325 208 c CA 0.000 56.144 56.329 -0.308 0.000 1.963 208 c CB 0.000 42.440 42.510 -0.117 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568