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 2a3w_1_T DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 0.000 175.290 175.328 -0.064 0.000 0.993 1 H CA 0.000 56.003 56.048 -0.076 0.000 1.023 1 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 2 T N 1.230 115.815 114.554 0.052 0.000 2.829 2 T HA 0.096 4.446 4.350 0.000 0.000 0.280 2 T C -0.535 174.140 174.700 -0.041 0.000 0.999 2 T CA -0.705 61.407 62.100 0.021 0.000 0.983 2 T CB 1.700 70.624 68.868 0.094 0.000 0.968 2 T HN 0.422 nan 8.240 nan 0.000 0.446 3 D N 2.619 122.983 120.400 -0.061 0.000 2.380 3 D HA 0.192 4.833 4.640 0.000 0.000 0.230 3 D C 0.014 176.199 176.300 -0.193 0.000 1.154 3 D CA -0.652 53.289 54.000 -0.098 0.000 0.859 3 D CB 0.661 41.441 40.800 -0.033 0.000 1.045 3 D HN 0.138 nan 8.370 nan 0.000 0.495 4 L N 2.788 123.765 121.223 -0.410 0.000 2.741 4 L HA 0.209 4.549 4.340 0.000 0.000 0.237 4 L C 0.372 177.111 176.870 -0.220 0.000 1.178 4 L CA -0.010 54.463 54.840 -0.611 0.000 0.973 4 L CB -0.832 40.280 42.059 -1.578 0.000 1.255 4 L HN 0.241 nan 8.230 nan 0.000 0.498 5 S N 0.366 116.062 115.700 -0.007 0.000 2.563 5 S HA 0.321 4.791 4.470 0.000 0.000 0.294 5 S C 1.415 176.073 174.600 0.096 0.000 1.279 5 S CA 0.609 58.901 58.200 0.154 0.000 1.069 5 S CB 0.202 63.465 63.200 0.105 0.000 0.828 5 S HN 0.677 nan 8.310 nan 0.000 0.497 6 G N 2.477 111.343 108.800 0.110 0.000 2.155 6 G HA2 -0.257 3.704 3.960 0.000 0.000 0.257 6 G HA3 -0.257 3.704 3.960 0.000 0.000 0.257 6 G C -0.169 174.740 174.900 0.015 0.000 0.983 6 G CA 0.448 45.563 45.100 0.025 0.000 0.676 6 G HN 0.613 nan 8.290 nan 0.000 0.528 7 K N -0.794 119.666 120.400 0.100 0.000 2.435 7 K HA 0.746 5.066 4.320 0.000 0.000 0.251 7 K C -0.072 176.639 176.600 0.185 0.000 0.954 7 K CA -0.541 55.783 56.287 0.061 0.000 0.820 7 K CB 3.145 35.615 32.500 -0.051 0.000 1.292 7 K HN 0.589 nan 8.250 nan 0.000 0.436 8 V N -1.612 118.362 119.914 0.101 0.000 3.001 8 V HA 0.605 4.725 4.120 0.000 0.000 0.314 8 V C -0.925 175.215 176.094 0.077 0.000 1.099 8 V CA -1.070 61.346 62.300 0.193 0.000 0.989 8 V CB 1.150 33.136 31.823 0.272 0.000 1.040 8 V HN 0.482 nan 8.190 nan 0.000 0.434 9 F N 1.594 121.703 119.950 0.265 0.000 2.420 9 F HA 0.612 5.140 4.527 0.000 0.000 0.352 9 F C 0.391 176.157 175.800 -0.057 0.000 1.108 9 F CA -0.674 57.303 58.000 -0.038 0.000 1.162 9 F CB 1.451 40.389 39.000 -0.104 0.000 1.118 9 F HN 0.316 nan 8.300 nan 0.000 0.510 10 V N 5.394 125.294 119.914 -0.022 0.000 2.350 10 V HA 0.254 4.374 4.120 0.000 0.000 0.276 10 V C -0.495 175.405 176.094 -0.324 0.000 1.028 10 V CA -0.748 61.529 62.300 -0.038 0.000 0.860 10 V CB 0.661 32.471 31.823 -0.022 0.000 0.990 10 V HN 0.415 nan 8.190 nan 0.000 0.453 11 F N 6.484 126.442 119.950 0.013 0.000 2.329 11 F HA 0.400 4.928 4.527 0.000 0.000 0.362 11 F C -1.668 174.012 175.800 -0.200 0.000 1.113 11 F CA -2.306 55.639 58.000 -0.092 0.000 1.212 11 F CB 1.010 40.027 39.000 0.029 0.000 1.509 11 F HN 0.396 nan 8.300 nan 0.000 0.546 12 P HA -0.004 nan 4.420 nan 0.000 0.241 12 P C -0.540 176.722 177.300 -0.063 0.000 1.191 12 P CA 0.612 63.600 63.100 -0.188 0.000 0.771 12 P CB 0.284 31.755 31.700 -0.383 0.000 0.929 13 R N -1.829 118.665 120.500 -0.009 0.000 2.739 13 R HA 0.483 4.824 4.340 0.000 0.000 0.271 13 R C -0.840 175.470 176.300 0.017 0.000 1.010 13 R CA -0.993 55.129 56.100 0.036 0.000 0.897 13 R CB 0.954 31.337 30.300 0.138 0.000 1.236 13 R HN -0.243 nan 8.270 nan 0.000 0.466 14 E N 1.476 121.673 120.200 -0.006 0.000 2.360 14 E HA 0.275 4.625 4.350 0.000 0.000 0.269 14 E C -0.925 175.694 176.600 0.032 0.000 1.022 14 E CA 0.086 56.480 56.400 -0.009 0.000 0.887 14 E CB 0.727 30.415 29.700 -0.021 0.000 0.990 14 E HN 0.682 nan 8.360 nan 0.000 0.426 15 S N 1.861 117.584 115.700 0.038 0.000 2.636 15 S HA 0.161 4.631 4.470 0.000 0.000 0.266 15 S C -0.486 174.152 174.600 0.062 0.000 1.147 15 S CA -0.675 57.562 58.200 0.062 0.000 0.815 15 S CB 1.417 64.673 63.200 0.094 0.000 1.119 15 S HN 0.324 nan 8.310 nan 0.000 0.470 16 V N 1.158 121.126 119.914 0.090 0.000 3.578 16 V HA 0.218 4.338 4.120 0.000 0.000 0.290 16 V C 1.694 177.911 176.094 0.205 0.000 1.376 16 V CA 1.559 63.938 62.300 0.131 0.000 1.083 16 V CB -0.174 31.726 31.823 0.129 0.000 0.911 16 V HN 1.154 nan 8.190 nan 0.000 0.433 17 T N -4.045 110.614 114.554 0.175 0.000 3.026 17 T HA 0.154 4.504 4.350 0.000 0.000 0.245 17 T C 0.433 175.298 174.700 0.276 0.000 1.004 17 T CA -0.077 62.176 62.100 0.255 0.000 1.069 17 T CB -0.119 68.868 68.868 0.198 0.000 1.005 17 T HN 0.315 nan 8.240 nan 0.000 0.472 18 D N 3.963 124.468 120.400 0.176 0.000 2.412 18 D HA 0.245 4.885 4.640 0.000 0.000 0.257 18 D C 0.193 176.607 176.300 0.191 0.000 1.217 18 D CA 0.569 54.671 54.000 0.171 0.000 0.897 18 D CB 0.142 41.054 40.800 0.187 0.000 1.132 18 D HN 0.731 nan 8.370 nan 0.000 0.493 19 H N -1.384 117.692 119.070 0.010 0.000 3.003 19 H HA 0.490 5.046 4.556 0.000 0.000 0.327 19 H C -1.759 173.564 175.328 -0.010 0.000 1.353 19 H CA -0.976 55.059 56.048 -0.022 0.000 1.142 19 H CB 0.339 29.904 29.762 -0.328 0.000 1.864 19 H HN 0.022 nan 8.280 nan 0.000 0.529 20 V N 2.419 122.331 119.914 -0.004 0.000 2.409 20 V HA 0.207 4.327 4.120 0.000 0.000 0.291 20 V C -0.200 175.861 176.094 -0.055 0.000 1.020 20 V CA -0.952 61.228 62.300 -0.199 0.000 0.848 20 V CB 1.334 32.864 31.823 -0.488 0.000 0.990 20 V HN 0.639 nan 8.190 nan 0.000 0.430 21 N N 3.888 122.566 118.700 -0.037 0.000 2.488 21 N HA 0.421 5.161 4.740 0.000 0.000 0.274 21 N C -0.849 174.663 175.510 0.005 0.000 1.111 21 N CA -0.405 52.651 53.050 0.009 0.000 0.974 21 N CB 1.678 40.172 38.487 0.012 0.000 1.089 21 N HN 0.367 nan 8.380 nan 0.000 0.465 22 L N 3.405 124.621 121.223 -0.011 0.000 2.280 22 L HA 0.482 4.822 4.340 0.000 0.000 0.287 22 L C -0.180 176.687 176.870 -0.006 0.000 1.023 22 L CA -0.396 54.464 54.840 0.032 0.000 0.819 22 L CB 0.809 42.909 42.059 0.067 0.000 1.212 22 L HN 0.412 nan 8.230 nan 0.000 0.420 23 I N 2.644 123.207 120.570 -0.011 0.000 2.304 23 I HA 0.352 4.522 4.170 0.000 0.000 0.291 23 I C 0.431 176.543 176.117 -0.009 0.000 1.018 23 I CA -0.010 61.269 61.300 -0.034 0.000 1.260 23 I CB 1.489 39.450 38.000 -0.064 0.000 1.390 23 I HN 0.493 nan 8.210 nan 0.000 0.475 24 T N 6.578 121.140 114.554 0.013 0.000 2.841 24 T HA 0.479 4.829 4.350 0.000 0.000 0.283 24 T C -2.032 172.698 174.700 0.049 0.000 1.000 24 T CA -1.707 60.422 62.100 0.049 0.000 0.977 24 T CB 1.512 70.431 68.868 0.086 0.000 0.979 24 T HN 0.428 nan 8.240 nan 0.000 0.446 25 P HA 0.187 nan 4.420 nan 0.000 0.259 25 P C 0.010 177.348 177.300 0.064 0.000 1.480 25 P CA -0.299 62.838 63.100 0.062 0.000 0.842 25 P CB -0.373 31.369 31.700 0.070 0.000 1.513 26 L N 1.570 122.836 121.223 0.073 0.000 2.385 26 L HA 0.059 4.400 4.340 0.000 0.000 0.281 26 L C 1.233 178.147 176.870 0.075 0.000 1.106 26 L CA 0.433 55.325 54.840 0.087 0.000 0.856 26 L CB 0.084 42.219 42.059 0.127 0.000 1.186 26 L HN 0.023 nan 8.230 nan 0.000 0.453 27 E N 2.808 123.047 120.200 0.064 0.000 2.485 27 E HA 0.162 4.512 4.350 0.000 0.000 0.213 27 E C -0.181 176.449 176.600 0.050 0.000 0.923 27 E CA -0.290 56.141 56.400 0.053 0.000 1.054 27 E CB 0.317 30.043 29.700 0.042 0.000 1.077 27 E HN 0.396 nan 8.360 nan 0.000 0.509 28 K N 2.466 122.896 120.400 0.050 0.000 2.156 28 K HA 0.322 4.642 4.320 0.000 0.000 0.271 28 K C -2.557 174.064 176.600 0.035 0.000 0.995 28 K CA -2.269 54.037 56.287 0.031 0.000 0.890 28 K CB 1.364 33.872 32.500 0.014 0.000 1.073 28 K HN -0.106 nan 8.250 nan 0.000 0.454 29 P HA -0.013 nan 4.420 nan 0.000 0.261 29 P C -0.419 176.849 177.300 -0.054 0.000 1.183 29 P CA 0.219 63.330 63.100 0.018 0.000 0.761 29 P CB 0.364 32.087 31.700 0.039 0.000 0.785 30 L N 3.835 125.087 121.223 0.049 0.000 2.360 30 L HA 0.085 4.425 4.340 0.000 0.000 0.276 30 L C 1.576 178.521 176.870 0.126 0.000 1.121 30 L CA 0.283 55.183 54.840 0.100 0.000 0.845 30 L CB 0.587 42.762 42.059 0.193 0.000 1.143 30 L HN 0.476 nan 8.230 nan 0.000 0.452 31 Q N 1.741 121.552 119.800 0.018 0.000 2.390 31 Q HA 0.171 4.511 4.340 0.000 0.000 0.216 31 Q C -0.310 175.757 176.000 0.112 0.000 0.916 31 Q CA 0.424 56.235 55.803 0.012 0.000 0.911 31 Q CB 0.698 29.298 28.738 -0.230 0.000 1.035 31 Q HN 0.600 nan 8.270 nan 0.000 0.541 32 N N 0.165 118.953 118.700 0.147 0.000 2.225 32 N HA 0.467 5.208 4.740 0.000 0.000 0.298 32 N C -1.293 174.411 175.510 0.324 0.000 1.076 32 N CA -0.370 52.752 53.050 0.120 0.000 0.792 32 N CB 2.105 40.596 38.487 0.007 0.000 1.498 32 N HN 0.022 nan 8.380 nan 0.000 0.474 33 F N -1.708 118.356 119.950 0.190 0.000 2.678 33 F HA 0.680 5.207 4.527 0.000 0.000 0.308 33 F C -1.264 174.648 175.800 0.186 0.000 1.118 33 F CA -0.646 57.474 58.000 0.201 0.000 0.959 33 F CB 1.486 40.605 39.000 0.198 0.000 1.305 33 F HN 0.130 nan 8.300 nan 0.000 0.443 34 T N 3.699 118.499 114.554 0.411 0.000 2.861 34 T HA 0.668 5.018 4.350 0.000 0.000 0.287 34 T C -1.756 173.309 174.700 0.608 0.000 1.003 34 T CA -0.477 61.826 62.100 0.338 0.000 0.977 34 T CB 1.669 70.630 68.868 0.155 0.000 0.996 34 T HN 0.850 nan 8.240 nan 0.000 0.448 35 L N 2.904 124.397 121.223 0.449 0.000 2.381 35 L HA 0.805 5.145 4.340 0.000 0.000 0.274 35 L C -1.393 175.654 176.870 0.295 0.000 0.988 35 L CA -0.245 54.797 54.840 0.336 0.000 0.824 35 L CB 1.008 43.124 42.059 0.095 0.000 1.263 35 L HN 0.797 nan 8.230 nan 0.000 0.410 36 c N 4.988 123.809 118.600 0.369 0.000 2.563 36 c HA 0.927 5.498 4.570 0.000 0.000 0.314 36 c C -0.679 173.554 174.090 0.238 0.000 1.199 36 c CA -0.689 55.751 56.329 0.185 0.000 1.564 36 c CB 0.829 43.580 42.510 0.402 0.000 2.173 36 c HN 0.817 nan 8.230 nan 0.000 0.485 37 F N -0.401 119.485 119.950 -0.108 0.000 2.773 37 F HA 0.712 5.239 4.527 0.001 0.000 0.314 37 F C -0.981 174.775 175.800 -0.073 0.000 1.160 37 F CA -1.233 56.719 58.000 -0.081 0.000 0.920 37 F CB 0.968 39.931 39.000 -0.062 0.000 1.323 37 F HN 0.368 nan 8.300 nan 0.000 0.457 38 R N 1.141 121.797 120.500 0.260 0.000 2.445 38 R HA 0.892 5.232 4.340 0.000 0.000 0.308 38 R C -1.299 175.349 176.300 0.581 0.000 0.961 38 R CA -0.968 55.370 56.100 0.398 0.000 0.862 38 R CB 1.904 32.455 30.300 0.418 0.000 1.144 38 R HN 1.038 nan 8.270 nan 0.000 0.447 39 A N 2.629 125.763 122.820 0.523 0.000 2.435 39 A HA 0.543 4.863 4.320 0.000 0.000 0.304 39 A C -2.034 175.658 177.584 0.179 0.000 1.064 39 A CA -0.470 51.838 52.037 0.452 0.000 0.727 39 A CB 1.524 20.810 19.000 0.475 0.000 1.284 39 A HN 0.642 nan 8.150 nan 0.000 0.415 40 Y N 1.255 121.465 120.300 -0.149 0.000 2.322 40 Y HA 0.655 5.206 4.550 0.000 0.000 0.324 40 Y C -0.468 175.312 175.900 -0.199 0.000 1.027 40 Y CA -0.942 56.865 58.100 -0.488 0.000 1.179 40 Y CB 1.624 39.201 38.460 -1.471 0.000 1.136 40 Y HN 0.869 nan 8.280 nan 0.000 0.449 41 S N 3.519 119.116 115.700 -0.173 0.000 2.536 41 S HA 0.445 4.915 4.470 0.000 0.000 0.271 41 S C -0.979 173.472 174.600 -0.249 0.000 1.134 41 S CA -0.577 57.417 58.200 -0.342 0.000 0.897 41 S CB 0.949 63.923 63.200 -0.376 0.000 1.094 41 S HN 0.683 nan 8.310 nan 0.000 0.473 42 D N 3.165 123.385 120.400 -0.299 0.000 2.501 42 D HA 0.231 4.871 4.640 0.000 0.000 0.226 42 D C 0.159 176.552 176.300 0.154 0.000 1.198 42 D CA -0.281 53.633 54.000 -0.142 0.000 0.830 42 D CB -0.310 40.286 40.800 -0.340 0.000 1.014 42 D HN 0.405 nan 8.370 nan 0.000 0.496 43 L N 0.542 121.785 121.223 0.034 0.000 2.416 43 L HA 0.158 4.498 4.340 0.000 0.000 0.272 43 L C 1.156 178.133 176.870 0.180 0.000 1.161 43 L CA -0.113 54.755 54.840 0.046 0.000 0.845 43 L CB 1.204 43.164 42.059 -0.164 0.000 1.119 43 L HN 0.005 nan 8.230 nan 0.000 0.464 44 S N 1.012 116.733 115.700 0.036 0.000 2.475 44 S HA 0.054 4.524 4.470 0.000 0.000 0.224 44 S C 0.738 175.276 174.600 -0.103 0.000 1.042 44 S CA -0.152 57.937 58.200 -0.185 0.000 0.935 44 S CB 0.163 63.234 63.200 -0.214 0.000 0.801 44 S HN 0.674 nan 8.310 nan 0.000 0.509 45 R N 1.583 122.074 120.500 -0.015 0.000 2.822 45 R HA 0.585 4.925 4.340 0.000 0.000 0.277 45 R C 0.165 176.466 176.300 0.002 0.000 1.102 45 R CA -0.137 55.958 56.100 -0.008 0.000 1.207 45 R CB 0.100 30.411 30.300 0.017 0.000 1.139 45 R HN 0.075 nan 8.270 nan 0.000 0.557 46 A N 0.872 123.655 122.820 -0.061 0.000 2.445 46 A HA 0.359 4.679 4.320 0.000 0.000 0.242 46 A C -0.848 176.647 177.584 -0.148 0.000 1.075 46 A CA -0.184 51.712 52.037 -0.235 0.000 0.777 46 A CB -0.239 18.676 19.000 -0.142 0.000 1.013 46 A HN 0.757 nan 8.150 nan 0.000 0.493 47 Y N -0.811 119.220 120.300 -0.449 0.000 2.592 47 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 47 Y C -0.249 175.444 175.900 -0.345 0.000 1.136 47 Y CA -0.745 57.196 58.100 -0.266 0.000 1.042 47 Y CB 0.739 39.167 38.460 -0.054 0.000 1.325 47 Y HN 0.591 nan 8.280 nan 0.000 0.457 48 S N 1.651 117.437 115.700 0.142 0.000 2.537 48 S HA 0.398 4.868 4.470 0.000 0.000 0.275 48 S C -0.024 174.686 174.600 0.183 0.000 1.272 48 S CA -0.480 57.841 58.200 0.201 0.000 1.050 48 S CB 0.731 64.066 63.200 0.225 0.000 0.961 48 S HN 0.696 nan 8.310 nan 0.000 0.496 49 L N 4.061 125.376 121.223 0.155 0.000 2.316 49 L HA 0.567 4.908 4.340 0.000 0.000 0.207 49 L C -0.119 176.681 176.870 -0.117 0.000 1.070 49 L CA 0.960 55.795 54.840 -0.009 0.000 0.820 49 L CB -0.415 41.774 42.059 0.216 0.000 0.992 49 L HN 0.782 nan 8.230 nan 0.000 0.466 50 F N -0.513 119.369 119.950 -0.114 0.000 2.722 50 F HA 0.417 4.944 4.527 0.000 0.000 0.336 50 F C -0.585 175.234 175.800 0.033 0.000 1.216 50 F CA -0.610 57.325 58.000 -0.107 0.000 1.065 50 F CB 1.363 40.287 39.000 -0.126 0.000 1.325 50 F HN -0.274 nan 8.300 nan 0.000 0.524 51 S N 6.023 121.539 115.700 -0.306 0.000 2.530 51 S HA 0.526 4.996 4.470 0.000 0.000 0.322 51 S C -1.992 172.487 174.600 -0.203 0.000 1.085 51 S CA -0.311 57.805 58.200 -0.140 0.000 1.096 51 S CB 0.664 63.818 63.200 -0.078 0.000 0.988 51 S HN 0.597 nan 8.310 nan 0.000 0.466 52 Y N 5.451 125.644 120.300 -0.179 0.000 2.363 52 Y HA 0.614 5.164 4.550 0.000 0.000 0.325 52 Y C -1.117 174.770 175.900 -0.022 0.000 0.984 52 Y CA -0.935 57.088 58.100 -0.130 0.000 1.248 52 Y CB 0.761 39.194 38.460 -0.045 0.000 1.116 52 Y HN 0.664 nan 8.280 nan 0.000 0.470 53 N N 2.556 121.279 118.700 0.039 0.000 2.272 53 N HA 0.558 5.298 4.740 0.000 0.000 0.305 53 N C -0.766 174.836 175.510 0.154 0.000 1.103 53 N CA -0.412 52.713 53.050 0.124 0.000 0.791 53 N CB 2.012 40.559 38.487 0.101 0.000 1.356 53 N HN 0.654 nan 8.380 nan 0.000 0.486 54 T N -1.820 112.840 114.554 0.176 0.000 2.940 54 T HA 0.394 4.744 4.350 0.000 0.000 0.288 54 T C 0.004 174.608 174.700 -0.160 0.000 1.045 54 T CA -0.788 61.356 62.100 0.073 0.000 1.018 54 T CB 1.081 69.978 68.868 0.048 0.000 1.151 54 T HN 0.248 nan 8.240 nan 0.000 0.529 55 Q N 0.478 119.870 119.800 -0.679 0.000 2.264 55 Q HA 0.382 4.722 4.340 0.000 0.000 0.296 55 Q C 1.448 177.305 176.000 -0.239 0.000 1.103 55 Q CA 1.867 57.266 55.803 -0.673 0.000 0.967 55 Q CB -0.701 27.635 28.738 -0.670 0.000 1.090 55 Q HN 1.410 nan 8.270 nan 0.000 0.379 56 G N 3.986 112.707 108.800 -0.131 0.000 2.153 56 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 56 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 56 G C -0.174 174.718 174.900 -0.014 0.000 0.994 56 G CA 0.407 45.475 45.100 -0.053 0.000 0.698 56 G HN 0.567 nan 8.290 nan 0.000 0.521 57 R N 0.078 120.581 120.500 0.005 0.000 2.507 57 R HA 0.412 4.752 4.340 0.000 0.000 0.298 57 R C -1.207 175.128 176.300 0.059 0.000 1.087 57 R CA -0.813 55.312 56.100 0.043 0.000 0.917 57 R CB 1.234 31.578 30.300 0.072 0.000 1.173 57 R HN 0.208 nan 8.270 nan 0.000 0.472 58 D N 1.763 122.185 120.400 0.037 0.000 2.302 58 D HA 0.094 4.734 4.640 0.000 0.000 0.248 58 D C -0.172 176.137 176.300 0.014 0.000 1.094 58 D CA 0.212 54.222 54.000 0.018 0.000 0.897 58 D CB 0.679 41.471 40.800 -0.012 0.000 1.200 58 D HN 0.410 nan 8.370 nan 0.000 0.429 59 N N 2.099 120.792 118.700 -0.010 0.000 2.714 59 N HA -0.229 4.511 4.740 0.000 0.000 0.252 59 N C 0.541 176.090 175.510 0.065 0.000 1.014 59 N CA 0.806 53.836 53.050 -0.033 0.000 0.735 59 N CB -0.955 37.415 38.487 -0.195 0.000 0.924 59 N HN 0.567 nan 8.380 nan 0.000 0.540 60 E N 0.116 120.394 120.200 0.130 0.000 2.077 60 E HA -0.019 4.331 4.350 0.000 0.000 0.193 60 E C 0.463 177.101 176.600 0.063 0.000 0.989 60 E CA 1.050 57.549 56.400 0.164 0.000 0.800 60 E CB 0.152 30.036 29.700 0.306 0.000 0.746 60 E HN 0.478 nan 8.360 nan 0.000 0.452 61 L N 0.203 121.460 121.223 0.057 0.000 2.541 61 L HA 0.514 4.854 4.340 0.000 0.000 0.266 61 L C -2.136 174.818 176.870 0.139 0.000 0.966 61 L CA -1.007 53.784 54.840 -0.081 0.000 0.871 61 L CB 1.586 43.275 42.059 -0.618 0.000 1.232 61 L HN 0.010 nan 8.230 nan 0.000 0.408 62 L N 5.739 127.101 121.223 0.232 0.000 2.470 62 L HA 0.783 5.124 4.340 0.000 0.000 0.268 62 L C -1.473 175.669 176.870 0.454 0.000 0.964 62 L CA -0.366 54.654 54.840 0.301 0.000 0.839 62 L CB 2.392 44.509 42.059 0.097 0.000 1.276 62 L HN 0.370 nan 8.230 nan 0.000 0.403 63 V N 5.462 125.674 119.914 0.496 0.000 2.350 63 V HA 0.408 4.529 4.120 0.000 0.000 0.276 63 V C -1.085 175.323 176.094 0.522 0.000 1.028 63 V CA -0.435 62.209 62.300 0.572 0.000 0.860 63 V CB 0.883 33.077 31.823 0.619 0.000 0.990 63 V HN 0.695 nan 8.190 nan 0.000 0.453 64 Y N 4.248 124.756 120.300 0.347 0.000 2.391 64 Y HA 0.568 5.118 4.550 0.001 0.000 0.341 64 Y C -0.115 175.806 175.900 0.036 0.000 0.965 64 Y CA -1.202 57.007 58.100 0.182 0.000 1.067 64 Y CB 1.924 40.526 38.460 0.237 0.000 1.199 64 Y HN 0.608 nan 8.280 nan 0.000 0.450 65 K N 5.120 125.172 120.400 -0.580 0.000 2.292 65 K HA 0.237 4.558 4.320 0.000 0.000 0.270 65 K C 0.410 176.531 176.600 -0.798 0.000 1.062 65 K CA -0.184 55.664 56.287 -0.733 0.000 0.916 65 K CB 0.717 32.604 32.500 -1.022 0.000 1.166 65 K HN 0.753 nan 8.250 nan 0.000 0.458 66 E N 4.089 124.036 120.200 -0.422 0.000 2.047 66 E HA -0.121 4.229 4.350 0.000 0.000 0.191 66 E C 0.176 176.616 176.600 -0.267 0.000 0.987 66 E CA 1.162 57.430 56.400 -0.221 0.000 0.799 66 E CB 0.041 29.718 29.700 -0.037 0.000 0.752 66 E HN 0.660 nan 8.360 nan 0.000 0.449 67 R N -1.268 119.041 120.500 -0.319 0.000 2.741 67 R HA 0.387 4.728 4.340 0.000 0.000 0.274 67 R C -0.808 175.294 176.300 -0.329 0.000 1.029 67 R CA -0.781 55.149 56.100 -0.283 0.000 0.880 67 R CB 0.811 30.993 30.300 -0.196 0.000 1.264 67 R HN -0.194 nan 8.270 nan 0.000 0.465 68 V N 1.543 121.279 119.914 -0.297 0.000 2.584 68 V HA 0.163 4.283 4.120 0.000 0.000 0.303 68 V C 1.501 177.478 176.094 -0.196 0.000 1.035 68 V CA 2.367 64.518 62.300 -0.248 0.000 1.172 68 V CB 0.481 32.139 31.823 -0.275 0.000 0.896 68 V HN 1.084 nan 8.190 nan 0.000 0.486 69 G N 4.044 112.740 108.800 -0.173 0.000 2.159 69 G HA2 -0.211 3.749 3.960 0.000 0.000 0.256 69 G HA3 -0.211 3.749 3.960 0.000 0.000 0.256 69 G C -0.033 174.775 174.900 -0.153 0.000 0.977 69 G CA 0.273 45.315 45.100 -0.097 0.000 0.652 69 G HN 0.720 nan 8.290 nan 0.000 0.531 70 E N -0.613 119.373 120.200 -0.357 0.000 2.241 70 E HA 0.540 4.890 4.350 0.000 0.000 0.263 70 E C -1.423 174.839 176.600 -0.564 0.000 0.882 70 E CA -0.702 55.508 56.400 -0.317 0.000 0.769 70 E CB 1.411 30.982 29.700 -0.215 0.000 1.185 70 E HN 0.276 nan 8.360 nan 0.000 0.415 71 Y N 0.732 120.821 120.300 -0.352 0.000 2.341 71 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 71 Y C 0.177 175.811 175.900 -0.443 0.000 0.965 71 Y CA -0.567 57.204 58.100 -0.547 0.000 1.108 71 Y CB 2.125 39.902 38.460 -1.138 0.000 1.180 71 Y HN 0.298 nan 8.280 nan 0.000 0.458 72 S N 3.633 119.371 115.700 0.062 0.000 2.501 72 S HA 0.610 5.080 4.470 0.000 0.000 0.301 72 S C -1.449 173.489 174.600 0.562 0.000 1.096 72 S CA -0.616 57.739 58.200 0.258 0.000 1.063 72 S CB 1.232 64.577 63.200 0.241 0.000 1.042 72 S HN 0.510 nan 8.310 nan 0.000 0.494 73 L N 3.804 125.319 121.223 0.486 0.000 2.333 73 L HA 0.606 4.946 4.340 0.000 0.000 0.280 73 L C -1.925 175.032 176.870 0.145 0.000 1.004 73 L CA -0.360 54.721 54.840 0.402 0.000 0.820 73 L CB 0.696 42.910 42.059 0.257 0.000 1.247 73 L HN 0.578 nan 8.230 nan 0.000 0.416 74 Y N 5.731 126.114 120.300 0.138 0.000 2.330 74 Y HA 0.609 5.159 4.550 0.000 0.000 0.336 74 Y C -0.129 175.744 175.900 -0.045 0.000 1.036 74 Y CA -0.729 57.398 58.100 0.044 0.000 1.125 74 Y CB 1.451 39.931 38.460 0.033 0.000 1.194 74 Y HN 0.311 nan 8.280 nan 0.000 0.469 75 I N 2.464 123.019 120.570 -0.025 0.000 2.418 75 I HA 0.290 4.461 4.170 0.000 0.000 0.287 75 I C 0.707 176.673 176.117 -0.252 0.000 1.008 75 I CA -0.883 60.278 61.300 -0.231 0.000 1.104 75 I CB 1.141 38.767 38.000 -0.624 0.000 1.264 75 I HN 0.853 nan 8.210 nan 0.000 0.438 76 G N 6.354 115.048 108.800 -0.177 0.000 2.393 76 G HA2 -0.337 3.624 3.960 0.000 0.000 0.299 76 G HA3 -0.337 3.624 3.960 0.000 0.000 0.299 76 G C 1.004 175.790 174.900 -0.189 0.000 0.990 76 G CA 1.066 46.011 45.100 -0.259 0.000 1.118 76 G HN 0.882 nan 8.290 nan 0.000 0.513 77 R N -2.424 118.094 120.500 0.030 0.000 3.746 77 R HA -0.203 4.137 4.340 0.000 0.000 0.465 77 R C 0.980 177.453 176.300 0.290 0.000 0.725 77 R CA 1.965 58.162 56.100 0.162 0.000 1.545 77 R CB -1.578 28.786 30.300 0.106 0.000 2.197 77 R HN 0.798 nan 8.270 nan 0.000 0.438 78 H N 0.764 119.818 119.070 -0.026 0.000 2.551 78 H HA 0.330 4.886 4.556 0.000 0.000 0.358 78 H C 0.185 175.421 175.328 -0.154 0.000 1.151 78 H CA -0.358 55.645 56.048 -0.076 0.000 1.374 78 H CB 1.056 30.751 29.762 -0.111 0.000 1.473 78 H HN -0.050 nan 8.280 nan 0.000 0.574 79 K N 2.416 122.719 120.400 -0.163 0.000 2.378 79 K HA 0.366 4.686 4.320 0.000 0.000 0.252 79 K C -1.349 175.125 176.600 -0.211 0.000 0.931 79 K CA -0.718 55.300 56.287 -0.448 0.000 0.794 79 K CB 1.668 33.731 32.500 -0.727 0.000 1.181 79 K HN 0.464 nan 8.250 nan 0.000 0.425 80 V N -0.272 119.559 119.914 -0.138 0.000 2.769 80 V HA 0.694 4.815 4.120 0.000 0.000 0.312 80 V C -0.766 175.355 176.094 0.045 0.000 1.061 80 V CA -0.518 61.778 62.300 -0.007 0.000 0.931 80 V CB 1.746 33.619 31.823 0.083 0.000 1.010 80 V HN 0.742 nan 8.190 nan 0.000 0.433 81 T N 2.759 117.338 114.554 0.042 0.000 2.881 81 T HA 0.650 5.000 4.350 0.000 0.000 0.290 81 T C -0.423 174.297 174.700 0.034 0.000 1.000 81 T CA -0.325 61.795 62.100 0.034 0.000 0.978 81 T CB 1.654 70.512 68.868 -0.017 0.000 0.997 81 T HN 0.879 nan 8.240 nan 0.000 0.443 82 S N 2.038 117.743 115.700 0.007 0.000 2.542 82 S HA 0.580 5.051 4.470 0.000 0.000 0.293 82 S C -0.661 173.914 174.600 -0.042 0.000 1.089 82 S CA -0.900 57.300 58.200 -0.001 0.000 0.961 82 S CB 1.388 64.630 63.200 0.070 0.000 1.062 82 S HN 0.506 nan 8.310 nan 0.000 0.483 83 K N 1.199 121.583 120.400 -0.027 0.000 2.156 83 K HA 0.792 5.112 4.320 0.000 0.000 0.250 83 K C -1.247 175.348 176.600 -0.007 0.000 0.955 83 K CA -0.715 55.559 56.287 -0.023 0.000 0.855 83 K CB 2.010 34.492 32.500 -0.030 0.000 1.101 83 K HN 0.307 nan 8.250 nan 0.000 0.434 84 V N 3.263 123.188 119.914 0.019 0.000 3.012 84 V HA 0.394 4.514 4.120 0.000 0.000 0.307 84 V C -1.320 174.792 176.094 0.030 0.000 1.166 84 V CA -0.912 61.402 62.300 0.023 0.000 0.974 84 V CB 1.951 33.799 31.823 0.042 0.000 1.040 84 V HN 0.647 nan 8.190 nan 0.000 0.428 85 I N 5.497 126.079 120.570 0.020 0.000 2.452 85 I HA 0.358 4.528 4.170 0.000 0.000 0.287 85 I C 0.179 176.327 176.117 0.053 0.000 1.079 85 I CA 0.480 61.797 61.300 0.028 0.000 1.387 85 I CB 0.508 38.519 38.000 0.018 0.000 1.404 85 I HN 0.762 nan 8.210 nan 0.000 0.522 86 E N 5.344 125.587 120.200 0.071 0.000 2.356 86 E HA 0.542 4.892 4.350 0.000 0.000 0.275 86 E C -1.385 175.284 176.600 0.115 0.000 0.904 86 E CA -1.300 55.161 56.400 0.102 0.000 0.757 86 E CB 1.575 31.364 29.700 0.149 0.000 1.232 86 E HN 0.242 nan 8.360 nan 0.000 0.442 87 K N 1.062 121.534 120.400 0.120 0.000 2.237 87 K HA 0.377 4.698 4.320 0.000 0.000 0.270 87 K C -1.264 175.459 176.600 0.206 0.000 1.015 87 K CA -0.259 56.107 56.287 0.132 0.000 0.949 87 K CB 0.549 33.103 32.500 0.090 0.000 0.976 87 K HN 0.447 nan 8.250 nan 0.000 0.472 88 F N 3.910 123.888 119.950 0.046 0.000 2.547 88 F HA 0.483 5.010 4.527 0.000 0.000 0.316 88 F C -2.242 173.582 175.800 0.041 0.000 1.121 88 F CA -2.201 55.828 58.000 0.048 0.000 0.911 88 F CB 0.996 40.014 39.000 0.030 0.000 1.179 88 F HN 0.458 nan 8.300 nan 0.000 0.443 89 P HA 0.754 nan 4.420 nan 0.000 0.279 89 P C -1.883 175.354 177.300 -0.105 0.000 1.252 89 P CA -0.588 62.082 63.100 -0.717 0.000 0.811 89 P CB 1.699 32.897 31.700 -0.838 0.000 1.035 90 A N 1.411 124.283 122.820 0.087 0.000 2.577 90 A HA 0.598 4.918 4.320 0.000 0.000 0.297 90 A C -3.056 174.601 177.584 0.121 0.000 1.060 90 A CA -1.199 50.906 52.037 0.113 0.000 0.697 90 A CB 0.655 19.712 19.000 0.095 0.000 1.281 90 A HN 0.352 nan 8.150 nan 0.000 0.402 91 P HA 0.376 nan 4.420 nan 0.000 0.269 91 P C -0.669 176.693 177.300 0.103 0.000 1.209 91 P CA -0.051 62.928 63.100 -0.201 0.000 0.776 91 P CB 0.969 32.509 31.700 -0.267 0.000 0.876 92 V N 2.505 122.541 119.914 0.202 0.000 2.932 92 V HA 0.306 4.426 4.120 0.000 0.000 0.307 92 V C -1.401 174.856 176.094 0.271 0.000 1.147 92 V CA -0.650 61.787 62.300 0.229 0.000 0.951 92 V CB 1.974 33.925 31.823 0.214 0.000 1.031 92 V HN 0.621 nan 8.190 nan 0.000 0.426 93 H N 6.458 125.610 119.070 0.138 0.000 2.519 93 H HA 0.576 5.132 4.556 0.000 0.000 0.316 93 H C -1.217 174.048 175.328 -0.105 0.000 1.065 93 H CA -0.358 55.739 56.048 0.082 0.000 1.264 93 H CB 1.428 31.349 29.762 0.265 0.000 1.413 93 H HN 0.592 nan 8.280 nan 0.000 0.465 94 I N 5.369 125.509 120.570 -0.717 0.000 2.406 94 I HA 0.190 4.360 4.170 0.000 0.000 0.290 94 I C -0.386 175.314 176.117 -0.695 0.000 0.999 94 I CA -0.487 60.414 61.300 -0.665 0.000 1.124 94 I CB 1.442 38.977 38.000 -0.776 0.000 1.289 94 I HN 0.452 nan 8.210 nan 0.000 0.441 95 c N 5.497 123.947 118.600 -0.251 0.000 2.456 95 c HA 0.745 5.315 4.570 0.000 0.000 0.325 95 c C -0.211 173.893 174.090 0.024 0.000 1.217 95 c CA -0.694 55.583 56.329 -0.088 0.000 1.687 95 c CB 1.793 44.292 42.510 -0.018 0.000 2.270 95 c HN 0.581 nan 8.230 nan 0.000 0.499 96 V N 4.239 124.138 119.914 -0.025 0.000 2.623 96 V HA 0.771 4.891 4.120 0.000 0.000 0.304 96 V C -0.275 175.736 176.094 -0.137 0.000 1.054 96 V CA 0.098 62.275 62.300 -0.204 0.000 0.882 96 V CB 2.138 33.650 31.823 -0.519 0.000 1.002 96 V HN 1.075 nan 8.190 nan 0.000 0.424 97 S N 5.390 120.969 115.700 -0.200 0.000 2.607 97 S HA 0.859 5.330 4.470 0.000 0.000 0.303 97 S C -1.291 173.082 174.600 -0.379 0.000 1.086 97 S CA -0.683 57.322 58.200 -0.324 0.000 0.995 97 S CB 1.970 65.070 63.200 -0.167 0.000 1.084 97 S HN 1.162 nan 8.310 nan 0.000 0.507 98 W N 1.090 121.882 121.300 -0.847 0.000 3.274 98 W HA 0.590 5.250 4.660 0.000 0.000 0.327 98 W C -1.593 174.733 176.519 -0.322 0.000 1.172 98 W CA -0.399 56.619 57.345 -0.544 0.000 1.217 98 W CB 1.456 30.602 29.460 -0.524 0.000 1.376 98 W HN 0.893 nan 8.180 nan 0.000 0.507 99 E N 3.537 123.108 120.200 -1.047 0.000 2.216 99 E HA 0.235 4.585 4.350 0.000 0.000 0.260 99 E C 0.298 176.121 176.600 -1.295 0.000 0.880 99 E CA -0.119 55.754 56.400 -0.877 0.000 0.765 99 E CB 2.288 31.713 29.700 -0.457 0.000 1.174 99 E HN 0.422 nan 8.360 nan 0.000 0.417 100 S N 2.471 117.489 115.700 -1.137 0.000 2.368 100 S HA -0.178 4.292 4.470 0.000 0.000 0.225 100 S C 1.803 176.248 174.600 -0.258 0.000 1.030 100 S CA 2.215 59.991 58.200 -0.708 0.000 0.999 100 S CB -0.096 63.073 63.200 -0.052 0.000 0.844 100 S HN 0.635 nan 8.310 nan 0.000 0.459 101 S N 1.007 116.593 115.700 -0.190 0.000 2.399 101 S HA -0.081 4.390 4.470 0.000 0.000 0.231 101 S C 1.989 176.537 174.600 -0.087 0.000 1.022 101 S CA 1.502 59.654 58.200 -0.080 0.000 0.983 101 S CB -0.672 62.492 63.200 -0.061 0.000 0.803 101 S HN 0.725 nan 8.310 nan 0.000 0.480 102 S N -0.234 115.376 115.700 -0.151 0.000 2.497 102 S HA 0.509 4.979 4.470 0.000 0.000 0.218 102 S C 1.720 176.264 174.600 -0.094 0.000 1.023 102 S CA 0.541 58.677 58.200 -0.107 0.000 0.913 102 S CB -0.269 62.864 63.200 -0.111 0.000 0.800 102 S HN 1.426 nan 8.310 nan 0.000 0.505 103 G N 1.527 110.215 108.800 -0.188 0.000 2.184 103 G HA2 -0.206 3.755 3.960 0.000 0.000 0.264 103 G HA3 -0.206 3.755 3.960 0.000 0.000 0.264 103 G C 0.048 174.931 174.900 -0.028 0.000 0.975 103 G CA 0.182 45.252 45.100 -0.049 0.000 0.642 103 G HN 0.507 nan 8.290 nan 0.000 0.536 104 I N 1.770 122.249 120.570 -0.151 0.000 2.517 104 I HA 0.449 4.619 4.170 0.000 0.000 0.285 104 I C 0.991 177.090 176.117 -0.029 0.000 1.106 104 I CA 0.166 61.428 61.300 -0.063 0.000 1.402 104 I CB 0.498 38.448 38.000 -0.083 0.000 1.399 104 I HN 0.396 nan 8.210 nan 0.000 0.535 105 A N 7.331 130.209 122.820 0.098 0.000 2.276 105 A HA 0.565 4.886 4.320 0.000 0.000 0.316 105 A C -0.070 177.509 177.584 -0.008 0.000 1.229 105 A CA -0.602 51.487 52.037 0.087 0.000 0.851 105 A CB 0.603 19.693 19.000 0.151 0.000 1.165 105 A HN 0.740 nan 8.150 nan 0.000 0.513 106 E N 1.678 121.836 120.200 -0.071 0.000 2.155 106 E HA 0.413 4.764 4.350 0.000 0.000 0.264 106 E C -1.636 174.909 176.600 -0.092 0.000 0.886 106 E CA -0.178 56.193 56.400 -0.049 0.000 0.752 106 E CB 1.564 31.316 29.700 0.085 0.000 1.133 106 E HN 0.570 nan 8.360 nan 0.000 0.414 107 F N 1.872 121.786 119.950 -0.060 0.000 2.394 107 F HA 0.364 4.892 4.527 0.000 0.000 0.340 107 F C -0.402 175.277 175.800 -0.201 0.000 1.105 107 F CA -0.231 57.732 58.000 -0.061 0.000 1.124 107 F CB 0.765 39.707 39.000 -0.097 0.000 1.145 107 F HN 0.387 nan 8.300 nan 0.000 0.505 108 W N 5.483 126.798 121.300 0.026 0.000 2.538 108 W HA 0.584 5.244 4.660 0.000 0.000 0.322 108 W C -1.255 175.179 176.519 -0.141 0.000 1.028 108 W CA -0.599 56.708 57.345 -0.062 0.000 1.228 108 W CB 1.174 30.590 29.460 -0.074 0.000 1.356 108 W HN 0.026 nan 8.180 nan 0.000 0.452 109 I N 5.006 125.568 120.570 -0.013 0.000 2.382 109 I HA 0.143 4.314 4.170 0.000 0.000 0.285 109 I C 0.029 176.059 176.117 -0.144 0.000 1.007 109 I CA -1.027 60.192 61.300 -0.134 0.000 1.142 109 I CB 1.080 38.956 38.000 -0.207 0.000 1.289 109 I HN 0.567 nan 8.210 nan 0.000 0.453 110 N N 5.145 123.719 118.700 -0.210 0.000 2.727 110 N HA -0.214 4.526 4.740 0.000 0.000 0.249 110 N C 1.125 176.008 175.510 -1.045 0.000 1.048 110 N CA 1.193 53.861 53.050 -0.638 0.000 0.714 110 N CB -1.086 37.247 38.487 -0.256 0.000 0.959 110 N HN 1.128 nan 8.380 nan 0.000 0.544 111 G N -2.298 106.132 108.800 -0.617 0.000 2.184 111 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 111 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 111 G C 0.153 175.158 174.900 0.176 0.000 0.975 111 G CA 0.801 45.776 45.100 -0.207 0.000 0.642 111 G HN 0.532 nan 8.290 nan 0.000 0.536 112 T N 3.563 118.155 114.554 0.063 0.000 2.767 112 T HA 0.569 4.920 4.350 0.000 0.000 0.284 112 T C -2.342 172.242 174.700 -0.194 0.000 0.973 112 T CA -0.913 61.184 62.100 -0.005 0.000 0.996 112 T CB 2.581 71.409 68.868 -0.066 0.000 0.927 112 T HN 0.139 nan 8.240 nan 0.000 0.456 113 P HA 0.242 nan 4.420 nan 0.000 0.276 113 P C -0.342 176.640 177.300 -0.529 0.000 1.235 113 P CA -0.360 62.081 63.100 -1.098 0.000 0.772 113 P CB 0.695 31.585 31.700 -1.351 0.000 0.871 114 L N 2.823 123.797 121.223 -0.415 0.000 2.454 114 L HA 0.304 4.644 4.340 0.000 0.000 0.256 114 L C 0.760 177.521 176.870 -0.183 0.000 1.136 114 L CA -1.336 53.382 54.840 -0.203 0.000 0.804 114 L CB 0.422 42.434 42.059 -0.079 0.000 1.181 114 L HN 0.113 nan 8.230 nan 0.000 0.469 115 V N 1.273 121.127 119.914 -0.101 0.000 2.617 115 V HA -0.061 4.059 4.120 0.000 0.000 0.304 115 V C 0.576 176.644 176.094 -0.043 0.000 1.040 115 V CA -0.008 62.248 62.300 -0.073 0.000 1.149 115 V CB -0.034 31.764 31.823 -0.042 0.000 0.914 115 V HN 0.609 nan 8.190 nan 0.000 0.487 116 K N 4.578 124.946 120.400 -0.055 0.000 2.382 116 K HA 0.260 4.580 4.320 0.000 0.000 0.275 116 K C -0.045 176.563 176.600 0.013 0.000 1.009 116 K CA -0.145 56.127 56.287 -0.024 0.000 0.970 116 K CB 0.436 32.914 32.500 -0.037 0.000 0.934 116 K HN 0.505 nan 8.250 nan 0.000 0.479 117 K N 0.472 120.899 120.400 0.046 0.000 2.378 117 K HA 0.593 4.913 4.320 0.000 0.000 0.244 117 K C -0.350 176.298 176.600 0.080 0.000 1.039 117 K CA -0.978 55.346 56.287 0.062 0.000 0.863 117 K CB 2.159 34.712 32.500 0.088 0.000 1.326 117 K HN 0.779 nan 8.250 nan 0.000 0.460 118 G N 0.778 109.631 108.800 0.089 0.000 2.701 118 G HA2 0.695 4.656 3.960 0.000 0.000 0.300 118 G HA3 0.695 4.656 3.960 0.000 0.000 0.300 118 G C -1.312 173.679 174.900 0.152 0.000 1.410 118 G CA -0.693 44.479 45.100 0.119 0.000 1.014 118 G HN 0.515 nan 8.290 nan 0.000 0.509 119 L N -0.940 120.431 121.223 0.248 0.000 2.653 119 L HA 0.750 5.090 4.340 0.000 0.000 0.257 119 L C 0.223 177.319 176.870 0.378 0.000 0.969 119 L CA -1.350 53.645 54.840 0.257 0.000 0.869 119 L CB 1.863 44.037 42.059 0.192 0.000 1.439 119 L HN 0.620 nan 8.230 nan 0.000 0.414 120 R N 0.771 121.435 120.500 0.272 0.000 3.333 120 R HA -0.190 4.150 4.340 0.000 0.000 0.256 120 R C -0.119 176.452 176.300 0.451 0.000 1.010 120 R CA 1.000 57.251 56.100 0.251 0.000 0.680 120 R CB -1.287 29.045 30.300 0.054 0.000 1.102 120 R HN 0.918 nan 8.270 nan 0.000 0.440 121 Q N 0.250 120.222 119.800 0.287 0.000 2.274 121 Q HA 0.174 4.514 4.340 0.000 0.000 0.280 121 Q C 1.338 177.447 176.000 0.181 0.000 1.047 121 Q CA 1.472 57.390 55.803 0.192 0.000 0.907 121 Q CB 0.395 29.194 28.738 0.102 0.000 1.171 121 Q HN 0.513 nan 8.270 nan 0.000 0.381 122 G N 3.157 112.059 108.800 0.169 0.000 2.241 122 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 122 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 122 G C -0.335 174.618 174.900 0.088 0.000 0.998 122 G CA 0.205 45.366 45.100 0.103 0.000 0.621 122 G HN 0.717 nan 8.290 nan 0.000 0.519 123 Y N 1.270 121.672 120.300 0.170 0.000 2.379 123 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 123 Y C -0.381 175.832 175.900 0.523 0.000 1.238 123 Y CA -0.693 57.520 58.100 0.187 0.000 1.405 123 Y CB 0.311 38.892 38.460 0.203 0.000 1.310 123 Y HN 0.012 nan 8.280 nan 0.000 0.569 124 F N 5.363 125.023 119.950 -0.485 0.000 2.426 124 F HA 0.285 4.812 4.527 0.000 0.000 0.348 124 F C -0.248 175.212 175.800 -0.567 0.000 1.124 124 F CA -1.563 56.275 58.000 -0.269 0.000 1.008 124 F CB 0.924 39.825 39.000 -0.165 0.000 1.139 124 F HN 0.315 nan 8.300 nan 0.000 0.452 125 V N 4.552 124.515 119.914 0.082 0.000 2.529 125 V HA 0.174 4.295 4.120 0.000 0.000 0.292 125 V C 0.568 176.722 176.094 0.100 0.000 1.028 125 V CA -0.236 62.109 62.300 0.075 0.000 1.074 125 V CB 0.352 32.178 31.823 0.005 0.000 0.958 125 V HN 0.645 nan 8.190 nan 0.000 0.481 126 E N 4.280 124.561 120.200 0.134 0.000 2.418 126 E HA 0.383 4.733 4.350 0.000 0.000 0.261 126 E C 0.376 177.102 176.600 0.211 0.000 1.070 126 E CA 0.650 57.134 56.400 0.140 0.000 0.931 126 E CB 1.557 31.330 29.700 0.121 0.000 0.954 126 E HN 1.005 nan 8.360 nan 0.000 0.439 127 A N 2.063 124.964 122.820 0.135 0.000 2.274 127 A HA 0.269 4.589 4.320 0.000 0.000 0.297 127 A C -0.169 177.456 177.584 0.068 0.000 1.191 127 A CA -0.280 51.831 52.037 0.125 0.000 0.889 127 A CB 0.394 19.446 19.000 0.088 0.000 1.294 127 A HN 0.740 nan 8.150 nan 0.000 0.506 128 Q N -1.267 118.562 119.800 0.050 0.000 2.453 128 Q HA -0.122 4.218 4.340 0.000 0.000 0.330 128 Q C -2.328 173.704 176.000 0.055 0.000 1.417 128 Q CA 0.462 56.291 55.803 0.044 0.000 0.902 128 Q CB -1.610 27.154 28.738 0.044 0.000 1.154 128 Q HN 0.639 nan 8.270 nan 0.000 0.395 129 P HA 0.249 nan 4.420 nan 0.000 0.281 129 P C -0.583 176.592 177.300 -0.209 0.000 1.264 129 P CA -0.374 62.552 63.100 -0.290 0.000 0.824 129 P CB 1.008 31.997 31.700 -1.186 0.000 1.092 130 K N 1.865 122.107 120.400 -0.264 0.000 2.293 130 K HA 0.479 4.799 4.320 0.000 0.000 0.267 130 K C -0.199 176.210 176.600 -0.318 0.000 1.010 130 K CA -0.531 55.544 56.287 -0.354 0.000 0.875 130 K CB 0.765 32.933 32.500 -0.553 0.000 1.106 130 K HN 0.492 nan 8.250 nan 0.000 0.450 131 I N 3.686 124.084 120.570 -0.287 0.000 2.354 131 I HA 0.265 4.435 4.170 0.000 0.000 0.292 131 I C 0.119 176.085 176.117 -0.252 0.000 0.989 131 I CA -1.162 59.940 61.300 -0.330 0.000 1.188 131 I CB 1.587 39.408 38.000 -0.298 0.000 1.342 131 I HN 0.184 nan 8.210 nan 0.000 0.457 132 V N 5.020 124.762 119.914 -0.287 0.000 2.789 132 V HA 0.631 4.752 4.120 0.000 0.000 0.311 132 V C -1.127 174.824 176.094 -0.238 0.000 1.073 132 V CA -0.787 61.407 62.300 -0.175 0.000 0.921 132 V CB 2.079 33.847 31.823 -0.091 0.000 1.009 132 V HN 0.430 nan 8.190 nan 0.000 0.426 133 L N 4.091 125.221 121.223 -0.154 0.000 2.334 133 L HA 0.972 5.312 4.340 0.000 0.000 0.276 133 L C 1.147 177.832 176.870 -0.309 0.000 1.014 133 L CA 1.197 55.910 54.840 -0.211 0.000 0.815 133 L CB 1.139 43.188 42.059 -0.016 0.000 1.268 133 L HN 1.266 nan 8.230 nan 0.000 0.428 134 G N 1.200 109.643 108.800 -0.595 0.000 2.258 134 G HA2 -0.163 3.797 3.960 0.000 0.000 0.233 134 G HA3 -0.163 3.797 3.960 0.000 0.000 0.233 134 G C 0.265 174.979 174.900 -0.310 0.000 1.006 134 G CA -0.229 44.477 45.100 -0.657 0.000 0.620 134 G HN 0.468 nan 8.290 nan 0.000 0.511 135 Q N -0.191 119.402 119.800 -0.346 0.000 2.456 135 Q HA 0.578 4.918 4.340 0.000 0.000 0.283 135 Q C -1.202 174.678 176.000 -0.200 0.000 1.084 135 Q CA -0.771 54.794 55.803 -0.397 0.000 0.801 135 Q CB 1.880 29.936 28.738 -1.136 0.000 1.434 135 Q HN 0.293 nan 8.270 nan 0.000 0.419 136 E N 1.628 121.813 120.200 -0.025 0.000 2.175 136 E HA 0.215 4.565 4.350 0.000 0.000 0.278 136 E C -1.000 175.703 176.600 0.173 0.000 0.969 136 E CA -0.329 56.114 56.400 0.073 0.000 0.796 136 E CB 1.068 30.842 29.700 0.122 0.000 1.104 136 E HN 0.423 nan 8.360 nan 0.000 0.395 137 Q N 2.554 122.428 119.800 0.124 0.000 2.261 137 Q HA 0.155 4.495 4.340 0.000 0.000 0.252 137 Q C -0.307 175.707 176.000 0.023 0.000 0.915 137 Q CA -0.217 55.656 55.803 0.117 0.000 0.915 137 Q CB 1.054 29.828 28.738 0.060 0.000 1.204 137 Q HN 0.368 nan 8.270 nan 0.000 0.421 138 D N -0.107 120.285 120.400 -0.013 0.000 2.441 138 D HA 0.053 4.693 4.640 0.000 0.000 0.210 138 D C 0.119 176.396 176.300 -0.038 0.000 1.102 138 D CA 0.422 54.402 54.000 -0.035 0.000 0.840 138 D CB 0.744 41.522 40.800 -0.038 0.000 0.990 138 D HN 0.475 nan 8.370 nan 0.000 0.505 139 S N -1.044 114.622 115.700 -0.056 0.000 2.811 139 S HA 0.325 4.795 4.470 0.000 0.000 0.311 139 S C -0.714 173.900 174.600 0.024 0.000 1.152 139 S CA -0.775 57.410 58.200 -0.026 0.000 0.864 139 S CB 1.192 64.349 63.200 -0.071 0.000 1.226 139 S HN -0.031 nan 8.310 nan 0.000 0.541 140 Y N 1.465 121.713 120.300 -0.085 0.000 2.573 140 Y HA 0.466 5.016 4.550 0.000 0.000 0.346 140 Y C 1.319 177.164 175.900 -0.093 0.000 1.198 140 Y CA 0.442 58.496 58.100 -0.078 0.000 1.627 140 Y CB -0.645 37.778 38.460 -0.062 0.000 1.457 140 Y HN 1.237 nan 8.280 nan 0.000 0.483 141 G N 2.128 110.753 108.800 -0.291 0.000 2.218 141 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 141 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 141 G C 0.391 175.123 174.900 -0.280 0.000 0.994 141 G CA -0.167 44.748 45.100 -0.307 0.000 0.637 141 G HN 1.204 nan 8.290 nan 0.000 0.505 142 G N -1.178 107.373 108.800 -0.414 0.000 3.039 142 G HA2 0.622 4.582 3.960 0.000 0.000 0.202 142 G HA3 0.622 4.582 3.960 0.000 0.000 0.202 142 G C 0.035 174.440 174.900 -0.826 0.000 1.151 142 G CA 0.538 45.062 45.100 -0.960 0.000 0.836 142 G HN 1.063 nan 8.290 nan 0.000 0.598 143 K N -0.165 119.802 120.400 -0.721 0.000 3.619 143 K HA -0.150 4.170 4.320 0.000 0.000 0.275 143 K C -0.695 175.773 176.600 -0.220 0.000 0.993 143 K CA -0.161 55.908 56.287 -0.364 0.000 0.787 143 K CB -1.268 31.119 32.500 -0.188 0.000 1.431 143 K HN 0.208 nan 8.250 nan 0.000 0.451 144 F N 0.489 120.395 119.950 -0.074 0.000 2.375 144 F HA 0.366 4.894 4.527 0.001 0.000 0.313 144 F C 1.053 176.835 175.800 -0.029 0.000 1.176 144 F CA -0.875 57.086 58.000 -0.066 0.000 1.142 144 F CB 0.550 39.499 39.000 -0.085 0.000 1.275 144 F HN 0.118 nan 8.300 nan 0.000 0.544 145 D N 0.286 120.815 120.400 0.214 0.000 2.575 145 D HA 0.198 4.839 4.640 0.000 0.000 0.250 145 D C 0.872 177.231 176.300 0.098 0.000 1.279 145 D CA -0.444 53.628 54.000 0.121 0.000 0.925 145 D CB 1.167 42.026 40.800 0.098 0.000 1.261 145 D HN 0.514 nan 8.370 nan 0.000 0.567 146 R N 1.757 122.306 120.500 0.081 0.000 2.103 146 R HA -0.162 4.178 4.340 0.000 0.000 0.242 146 R C 1.606 177.936 176.300 0.050 0.000 1.142 146 R CA 2.054 58.189 56.100 0.058 0.000 0.960 146 R CB 0.005 30.335 30.300 0.051 0.000 0.858 146 R HN 0.423 nan 8.270 nan 0.000 0.439 147 S N -0.712 115.022 115.700 0.058 0.000 2.603 147 S HA -0.067 4.403 4.470 0.000 0.000 0.229 147 S C 1.245 175.897 174.600 0.088 0.000 0.972 147 S CA 0.641 58.877 58.200 0.060 0.000 0.935 147 S CB 0.246 63.480 63.200 0.056 0.000 0.769 147 S HN 0.468 nan 8.310 nan 0.000 0.536 148 Q N 1.209 121.072 119.800 0.105 0.000 2.164 148 Q HA 0.210 4.550 4.340 0.000 0.000 0.226 148 Q C -0.002 176.073 176.000 0.125 0.000 0.813 148 Q CA -0.076 55.820 55.803 0.154 0.000 0.978 148 Q CB 1.063 29.932 28.738 0.217 0.000 1.149 148 Q HN 0.708 nan 8.270 nan 0.000 0.489 149 S N 0.225 115.961 115.700 0.059 0.000 2.560 149 S HA 0.120 4.590 4.470 0.000 0.000 0.284 149 S C -0.302 174.292 174.600 -0.010 0.000 1.327 149 S CA -0.553 57.647 58.200 -0.000 0.000 1.055 149 S CB 0.446 63.630 63.200 -0.027 0.000 0.868 149 S HN 0.226 nan 8.310 nan 0.000 0.506 150 F N 3.098 122.909 119.950 -0.232 0.000 2.420 150 F HA 0.549 5.076 4.527 0.000 0.000 0.352 150 F C -0.646 174.956 175.800 -0.330 0.000 1.108 150 F CA -0.782 57.002 58.000 -0.361 0.000 1.162 150 F CB 0.656 39.383 39.000 -0.456 0.000 1.118 150 F HN 0.443 nan 8.300 nan 0.000 0.510 151 V N 6.742 125.993 119.914 -1.104 0.000 2.409 151 V HA 0.893 5.014 4.120 0.000 0.000 0.291 151 V C 0.227 175.611 176.094 -1.185 0.000 1.020 151 V CA 0.181 61.995 62.300 -0.810 0.000 0.848 151 V CB 0.489 32.045 31.823 -0.445 0.000 0.990 151 V HN 1.209 nan 8.190 nan 0.000 0.430 152 G N 4.872 113.246 108.800 -0.711 0.000 2.288 152 G HA2 0.118 4.078 3.960 0.000 0.000 0.227 152 G HA3 0.118 4.078 3.960 0.000 0.000 0.227 152 G C -1.279 173.760 174.900 0.231 0.000 1.339 152 G CA -0.670 44.177 45.100 -0.421 0.000 1.057 152 G HN 0.572 nan 8.290 nan 0.000 0.470 153 E N -0.297 120.191 120.200 0.480 0.000 2.256 153 E HA 0.636 4.986 4.350 0.000 0.000 0.268 153 E C -0.973 176.086 176.600 0.765 0.000 0.877 153 E CA -0.565 56.236 56.400 0.669 0.000 0.757 153 E CB 2.605 32.693 29.700 0.646 0.000 1.183 153 E HN 0.452 nan 8.360 nan 0.000 0.418 154 I N 1.803 122.787 120.570 0.690 0.000 2.509 154 I HA 0.631 4.801 4.170 0.000 0.000 0.293 154 I C 0.254 176.526 176.117 0.258 0.000 1.020 154 I CA -0.584 60.981 61.300 0.442 0.000 1.088 154 I CB 2.075 40.226 38.000 0.252 0.000 1.267 154 I HN 0.598 nan 8.210 nan 0.000 0.430 155 G N 2.122 110.905 108.800 -0.028 0.000 2.708 155 G HA2 0.403 4.363 3.960 0.000 0.000 0.289 155 G HA3 0.403 4.363 3.960 0.000 0.000 0.289 155 G C -1.088 173.196 174.900 -1.027 0.000 1.416 155 G CA -0.471 44.222 45.100 -0.678 0.000 0.829 155 G HN 0.578 nan 8.290 nan 0.000 0.480 156 D N -0.618 118.720 120.400 -1.769 0.000 2.686 156 D HA -0.143 4.497 4.640 0.000 0.000 0.235 156 D C 0.190 176.214 176.300 -0.460 0.000 1.160 156 D CA 0.520 53.993 54.000 -0.878 0.000 0.645 156 D CB -0.449 40.286 40.800 -0.109 0.000 1.039 156 D HN 0.238 nan 8.370 nan 0.000 0.423 157 L N 0.994 121.735 121.223 -0.803 0.000 2.313 157 L HA 0.332 4.672 4.340 0.000 0.000 0.282 157 L C -0.644 176.046 176.870 -0.299 0.000 1.092 157 L CA -0.008 54.725 54.840 -0.177 0.000 0.831 157 L CB -0.016 42.062 42.059 0.031 0.000 1.159 157 L HN 0.018 nan 8.230 nan 0.000 0.442 158 Y N 5.075 125.390 120.300 0.026 0.000 2.492 158 Y HA 0.547 5.097 4.550 0.000 0.000 0.346 158 Y C 0.001 175.670 175.900 -0.385 0.000 0.997 158 Y CA -0.628 57.306 58.100 -0.277 0.000 1.025 158 Y CB 2.157 40.299 38.460 -0.530 0.000 1.263 158 Y HN 0.543 nan 8.280 nan 0.000 0.454 159 M N 3.738 123.132 119.600 -0.343 0.000 2.263 159 M HA 0.428 4.908 4.480 0.000 0.000 0.295 159 M C -2.007 174.185 176.300 -0.180 0.000 1.028 159 M CA -0.343 54.890 55.300 -0.111 0.000 0.921 159 M CB 1.828 34.461 32.600 0.054 0.000 1.601 159 M HN 0.687 nan 8.290 nan 0.000 0.440 160 W N 2.594 124.014 121.300 0.200 0.000 2.639 160 W HA 0.284 4.944 4.660 0.000 0.000 0.347 160 W C 0.106 176.736 176.519 0.185 0.000 1.067 160 W CA -0.516 56.927 57.345 0.163 0.000 1.218 160 W CB 1.347 30.874 29.460 0.111 0.000 1.393 160 W HN 0.632 nan 8.180 nan 0.000 0.557 161 D N 0.216 120.834 120.400 0.364 0.000 2.690 161 D HA 0.062 4.702 4.640 0.000 0.000 0.236 161 D C 0.021 176.453 176.300 0.220 0.000 1.218 161 D CA 0.051 54.217 54.000 0.276 0.000 0.829 161 D CB -0.219 40.695 40.800 0.190 0.000 1.009 161 D HN 0.189 nan 8.370 nan 0.000 0.482 162 S N -2.068 113.770 115.700 0.230 0.000 2.596 162 S HA 0.460 4.930 4.470 0.000 0.000 0.270 162 S C -0.757 173.861 174.600 0.030 0.000 1.155 162 S CA -1.010 57.248 58.200 0.097 0.000 0.827 162 S CB 1.451 64.684 63.200 0.055 0.000 1.130 162 S HN -0.075 nan 8.310 nan 0.000 0.467 163 V N 2.368 122.248 119.914 -0.055 0.000 2.372 163 V HA 0.273 4.393 4.120 0.000 0.000 0.261 163 V C -0.245 175.751 176.094 -0.163 0.000 1.055 163 V CA -0.454 61.777 62.300 -0.116 0.000 0.930 163 V CB -0.002 31.745 31.823 -0.126 0.000 1.031 163 V HN 0.721 nan 8.190 nan 0.000 0.479 164 L N 10.076 131.148 121.223 -0.251 0.000 2.462 164 L HA 0.275 4.616 4.340 0.000 0.000 0.272 164 L C -1.514 175.169 176.870 -0.311 0.000 1.166 164 L CA -0.932 53.681 54.840 -0.378 0.000 0.880 164 L CB 0.251 41.941 42.059 -0.616 0.000 1.142 164 L HN 0.442 nan 8.230 nan 0.000 0.473 165 P HA 0.130 nan 4.420 nan 0.000 0.270 165 P C -2.255 174.853 177.300 -0.321 0.000 1.223 165 P CA -1.358 61.613 63.100 -0.215 0.000 0.785 165 P CB 0.056 31.658 31.700 -0.162 0.000 0.923 166 P HA -0.216 nan 4.420 nan 0.000 0.217 166 P C 1.221 178.287 177.300 -0.390 0.000 1.151 166 P CA 1.737 64.566 63.100 -0.453 0.000 0.849 166 P CB -0.067 31.583 31.700 -0.084 0.000 0.787 167 E N -0.704 119.354 120.200 -0.238 0.000 2.058 167 E HA -0.185 4.166 4.350 0.000 0.000 0.194 167 E C 1.758 178.218 176.600 -0.234 0.000 0.997 167 E CA 1.257 57.544 56.400 -0.188 0.000 0.801 167 E CB -0.945 28.674 29.700 -0.134 0.000 0.746 167 E HN 0.285 nan 8.360 nan 0.000 0.450 168 N N 0.270 118.794 118.700 -0.294 0.000 2.331 168 N HA -0.054 4.687 4.740 0.000 0.000 0.180 168 N C 1.543 176.812 175.510 -0.401 0.000 1.019 168 N CA 0.652 53.498 53.050 -0.339 0.000 0.881 168 N CB 0.016 38.256 38.487 -0.412 0.000 0.972 168 N HN 0.164 nan 8.380 nan 0.000 0.435 169 I N 0.829 121.104 120.570 -0.493 0.000 2.202 169 I HA -0.167 4.003 4.170 0.000 0.000 0.242 169 I C 2.146 178.087 176.117 -0.294 0.000 1.091 169 I CA 0.734 61.718 61.300 -0.526 0.000 1.368 169 I CB -0.848 36.515 38.000 -1.063 0.000 1.058 169 I HN 0.077 nan 8.210 nan 0.000 0.410 170 L N 0.357 121.421 121.223 -0.266 0.000 2.042 170 L HA -0.223 4.117 4.340 0.000 0.000 0.210 170 L C 2.742 179.564 176.870 -0.080 0.000 1.076 170 L CA 1.301 56.093 54.840 -0.080 0.000 0.749 170 L CB -0.485 41.537 42.059 -0.060 0.000 0.893 170 L HN 0.156 nan 8.230 nan 0.000 0.432 171 S N -0.450 115.169 115.700 -0.136 0.000 2.365 171 S HA -0.288 4.182 4.470 0.000 0.000 0.225 171 S C 2.144 176.664 174.600 -0.133 0.000 1.039 171 S CA 1.434 59.555 58.200 -0.132 0.000 1.033 171 S CB -0.435 62.681 63.200 -0.140 0.000 0.887 171 S HN 0.549 nan 8.310 nan 0.000 0.447 172 A N 0.513 123.261 122.820 -0.119 0.000 1.877 172 A HA -0.139 4.182 4.320 0.000 0.000 0.216 172 A C 1.989 179.448 177.584 -0.208 0.000 1.186 172 A CA 1.796 53.802 52.037 -0.052 0.000 0.620 172 A CB -1.053 18.022 19.000 0.125 0.000 0.822 172 A HN 0.600 nan 8.150 nan 0.000 0.443 173 Y N 0.699 120.712 120.300 -0.479 0.000 2.207 173 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 173 Y C 2.219 177.864 175.900 -0.426 0.000 1.156 173 Y CA 2.217 59.833 58.100 -0.808 0.000 1.182 173 Y CB -0.545 37.676 38.460 -0.399 0.000 0.979 173 Y HN 0.462 nan 8.280 nan 0.000 0.521 174 Q N -0.784 118.761 119.800 -0.425 0.000 2.435 174 Q HA 0.152 4.493 4.340 0.000 0.000 0.207 174 Q C 1.367 177.195 176.000 -0.286 0.000 0.956 174 Q CA 0.709 56.263 55.803 -0.416 0.000 0.917 174 Q CB 0.141 28.730 28.738 -0.248 0.000 0.997 174 Q HN 0.709 nan 8.270 nan 0.000 0.497 175 G N 0.891 109.553 108.800 -0.230 0.000 2.163 175 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 175 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 175 G C 0.362 175.203 174.900 -0.099 0.000 0.991 175 G CA 0.287 45.301 45.100 -0.144 0.000 0.653 175 G HN 0.336 nan 8.290 nan 0.000 0.518 176 T N -0.139 114.348 114.554 -0.111 0.000 3.444 176 T HA 0.622 4.972 4.350 0.000 0.000 0.265 176 T C -2.162 172.480 174.700 -0.096 0.000 1.537 176 T CA -1.279 60.770 62.100 -0.086 0.000 1.530 176 T CB 2.188 71.011 68.868 -0.074 0.000 0.958 176 T HN 0.275 nan 8.240 nan 0.000 0.684 177 P HA 0.347 nan 4.420 nan 0.000 0.275 177 P C -0.050 177.233 177.300 -0.028 0.000 1.228 177 P CA -0.702 62.323 63.100 -0.126 0.000 0.786 177 P CB 0.964 32.415 31.700 -0.414 0.000 0.927 178 L N 4.786 126.063 121.223 0.091 0.000 2.461 178 L HA 0.189 4.530 4.340 0.000 0.000 0.272 178 L C -1.634 175.444 176.870 0.347 0.000 1.197 178 L CA -1.049 53.895 54.840 0.173 0.000 0.836 178 L CB -0.927 41.196 42.059 0.108 0.000 1.105 178 L HN 0.351 nan 8.230 nan 0.000 0.477 179 P HA 0.095 nan 4.420 nan 0.000 0.264 179 P C -1.260 176.188 177.300 0.246 0.000 1.193 179 P CA -0.176 63.048 63.100 0.207 0.000 0.763 179 P CB 0.558 32.347 31.700 0.147 0.000 0.810 180 A N 3.507 126.336 122.820 0.015 0.000 2.330 180 A HA 0.421 4.742 4.320 0.000 0.000 0.327 180 A C 0.967 178.487 177.584 -0.106 0.000 1.155 180 A CA -0.645 51.166 52.037 -0.377 0.000 0.803 180 A CB 0.575 18.989 19.000 -0.976 0.000 1.208 180 A HN 0.570 nan 8.150 nan 0.000 0.477 181 N N 1.902 120.580 118.700 -0.037 0.000 2.356 181 N HA 0.038 4.778 4.740 0.000 0.000 0.178 181 N C 0.786 176.329 175.510 0.054 0.000 1.075 181 N CA 0.774 53.854 53.050 0.049 0.000 0.889 181 N CB -0.241 38.305 38.487 0.099 0.000 0.999 181 N HN 0.583 nan 8.380 nan 0.000 0.464 182 I N -0.862 119.731 120.570 0.038 0.000 2.512 182 I HA 0.120 4.291 4.170 0.000 0.000 0.247 182 I C -0.266 175.892 176.117 0.069 0.000 1.094 182 I CA 0.449 61.797 61.300 0.080 0.000 1.427 182 I CB 0.163 38.239 38.000 0.126 0.000 1.149 182 I HN -0.004 nan 8.210 nan 0.000 0.438 183 L N 0.783 122.018 121.223 0.020 0.000 2.436 183 L HA 0.475 4.816 4.340 0.000 0.000 0.268 183 L C -1.184 175.658 176.870 -0.047 0.000 0.974 183 L CA -0.270 54.591 54.840 0.035 0.000 0.826 183 L CB 1.653 43.779 42.059 0.113 0.000 1.291 183 L HN 0.009 nan 8.230 nan 0.000 0.406 184 D N 2.076 122.463 120.400 -0.022 0.000 2.788 184 D HA 0.067 4.707 4.640 0.000 0.000 0.247 184 D C 0.178 176.416 176.300 -0.103 0.000 1.236 184 D CA -0.379 53.589 54.000 -0.054 0.000 0.898 184 D CB 1.517 42.364 40.800 0.079 0.000 1.401 184 D HN 0.634 nan 8.370 nan 0.000 0.549 185 W N 3.262 124.151 121.300 -0.685 0.000 2.392 185 W HA -0.120 4.541 4.660 0.000 0.000 0.279 185 W C 1.087 177.503 176.519 -0.171 0.000 1.225 185 W CA 0.779 57.834 57.345 -0.484 0.000 1.233 185 W CB 0.523 29.553 29.460 -0.716 0.000 1.122 185 W HN 0.584 nan 8.180 nan 0.000 0.561 186 Q N -0.639 119.197 119.800 0.060 0.000 2.403 186 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 186 Q C 0.406 176.419 176.000 0.023 0.000 0.932 186 Q CA 0.453 56.292 55.803 0.061 0.000 0.945 186 Q CB 0.443 29.286 28.738 0.175 0.000 1.045 186 Q HN 0.068 nan 8.270 nan 0.000 0.511 187 A N 1.005 123.837 122.820 0.021 0.000 3.422 187 A HA 0.353 4.674 4.320 0.000 0.000 0.271 187 A C -1.329 176.295 177.584 0.067 0.000 1.104 187 A CA -0.520 51.560 52.037 0.071 0.000 0.899 187 A CB 0.231 19.299 19.000 0.113 0.000 1.309 187 A HN 0.169 nan 8.150 nan 0.000 0.580 188 L N 0.997 122.211 121.223 -0.014 0.000 2.289 188 L HA 0.567 4.907 4.340 0.000 0.000 0.285 188 L C -0.263 176.576 176.870 -0.053 0.000 1.049 188 L CA -0.229 54.606 54.840 -0.007 0.000 0.804 188 L CB 1.253 43.272 42.059 -0.067 0.000 1.195 188 L HN 0.476 nan 8.230 nan 0.000 0.428 189 N N 3.985 122.566 118.700 -0.199 0.000 2.485 189 N HA 0.353 5.093 4.740 0.000 0.000 0.243 189 N C -1.616 173.823 175.510 -0.117 0.000 0.987 189 N CA -0.181 52.620 53.050 -0.415 0.000 0.940 189 N CB 0.293 38.373 38.487 -0.679 0.000 1.122 189 N HN 0.478 nan 8.380 nan 0.000 0.509 190 Y N -0.254 119.959 120.300 -0.144 0.000 2.588 190 Y HA 0.670 5.221 4.550 0.000 0.000 0.343 190 Y C -1.054 174.785 175.900 -0.103 0.000 1.065 190 Y CA -1.163 56.883 58.100 -0.089 0.000 1.038 190 Y CB 1.236 39.695 38.460 -0.003 0.000 1.297 190 Y HN 0.202 nan 8.280 nan 0.000 0.467 191 E N 2.724 122.952 120.200 0.048 0.000 2.216 191 E HA 0.422 4.772 4.350 0.000 0.000 0.260 191 E C -1.316 175.259 176.600 -0.042 0.000 0.880 191 E CA -0.609 55.770 56.400 -0.035 0.000 0.765 191 E CB 2.435 32.091 29.700 -0.074 0.000 1.174 191 E HN 0.607 nan 8.360 nan 0.000 0.417 192 I N 3.528 124.092 120.570 -0.011 0.000 2.452 192 I HA 0.121 4.292 4.170 0.000 0.000 0.287 192 I C 0.118 176.131 176.117 -0.173 0.000 1.079 192 I CA -0.037 61.185 61.300 -0.131 0.000 1.387 192 I CB 0.254 38.219 38.000 -0.057 0.000 1.404 192 I HN 0.239 nan 8.210 nan 0.000 0.522 193 R N 5.285 125.598 120.500 -0.312 0.000 2.409 193 R HA 0.572 4.912 4.340 0.000 0.000 0.313 193 R C 0.275 176.474 176.300 -0.168 0.000 0.953 193 R CA -0.148 55.773 56.100 -0.299 0.000 0.849 193 R CB 1.437 31.378 30.300 -0.597 0.000 1.171 193 R HN 0.925 nan 8.270 nan 0.000 0.458 194 G N 2.440 111.218 108.800 -0.036 0.000 2.498 194 G HA2 -0.355 3.605 3.960 0.000 0.000 0.245 194 G HA3 -0.355 3.605 3.960 0.000 0.000 0.245 194 G C -1.119 173.847 174.900 0.109 0.000 1.204 194 G CA -0.210 44.921 45.100 0.053 0.000 0.933 194 G HN 0.518 nan 8.290 nan 0.000 0.574 195 Y N 1.705 121.993 120.300 -0.020 0.000 2.691 195 Y HA 0.571 5.122 4.550 0.000 0.000 0.338 195 Y C 0.245 176.106 175.900 -0.064 0.000 1.148 195 Y CA -1.031 57.052 58.100 -0.027 0.000 1.430 195 Y CB 0.020 38.479 38.460 -0.001 0.000 1.303 195 Y HN 0.577 nan 8.280 nan 0.000 0.499 196 V N 7.005 126.839 119.914 -0.134 0.000 2.577 196 V HA 0.434 4.555 4.120 0.000 0.000 0.303 196 V C -0.508 175.447 176.094 -0.233 0.000 1.042 196 V CA -0.958 61.120 62.300 -0.371 0.000 0.872 196 V CB 2.015 33.532 31.823 -0.509 0.000 0.998 196 V HN 0.311 nan 8.190 nan 0.000 0.423 197 I N 4.941 125.360 120.570 -0.252 0.000 2.474 197 I HA 0.519 4.689 4.170 0.000 0.000 0.294 197 I C -0.138 175.967 176.117 -0.019 0.000 1.005 197 I CA -0.684 60.560 61.300 -0.093 0.000 1.113 197 I CB 2.102 40.046 38.000 -0.092 0.000 1.289 197 I HN 0.479 nan 8.210 nan 0.000 0.436 198 I N 6.102 126.687 120.570 0.025 0.000 2.342 198 I HA 0.278 4.448 4.170 0.000 0.000 0.291 198 I C 0.286 176.404 176.117 0.001 0.000 1.010 198 I CA -0.222 61.080 61.300 0.003 0.000 1.308 198 I CB 0.570 38.550 38.000 -0.034 0.000 1.400 198 I HN 0.337 nan 8.210 nan 0.000 0.488 199 K N 6.439 126.844 120.400 0.009 0.000 2.482 199 K HA 0.519 4.839 4.320 0.000 0.000 0.257 199 K C -2.691 173.921 176.600 0.020 0.000 0.969 199 K CA -2.050 54.253 56.287 0.027 0.000 0.842 199 K CB 2.088 34.624 32.500 0.060 0.000 1.359 199 K HN 0.067 nan 8.250 nan 0.000 0.441 200 P HA 0.020 nan 4.420 nan 0.000 0.266 200 P C -0.388 176.895 177.300 -0.028 0.000 1.195 200 P CA -0.494 62.602 63.100 -0.008 0.000 0.768 200 P CB 0.333 32.030 31.700 -0.005 0.000 0.838 201 L N 5.378 126.539 121.223 -0.103 0.000 2.433 201 L HA 0.083 4.424 4.340 0.000 0.000 0.275 201 L C 0.813 177.527 176.870 -0.260 0.000 1.128 201 L CA 0.451 55.117 54.840 -0.291 0.000 0.875 201 L CB 0.174 41.984 42.059 -0.414 0.000 1.171 201 L HN 0.288 nan 8.230 nan 0.000 0.463 202 V N 3.041 122.822 119.914 -0.223 0.000 3.645 202 V HA 0.146 4.267 4.120 0.000 0.000 0.275 202 V C 0.769 176.866 176.094 0.004 0.000 1.356 202 V CA 0.088 62.359 62.300 -0.048 0.000 1.051 202 V CB -0.238 31.639 31.823 0.089 0.000 0.828 202 V HN 0.909 nan 8.190 nan 0.000 0.441 203 W N 0.308 121.606 121.300 -0.005 0.000 3.269 203 W HA 0.623 5.283 4.660 0.000 0.000 0.413 203 W C 0.261 176.721 176.519 -0.098 0.000 1.057 203 W CA -0.629 56.662 57.345 -0.090 0.000 1.953 203 W CB -0.751 28.564 29.460 -0.242 0.000 1.053 203 W HN 0.128 nan 8.180 nan 0.000 0.753 204 V N 0.000 119.856 119.914 -0.097 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 204 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556