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 3ks0_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSIT SGYWNWIRKF PGNKLEYMGY DATA SEQUENCE ISYGGSTYYN PSLESRISIT RDTSKNQYYL QLNSVTTEDT ATYFcARLFG DATA SEQUENCE SYYFDYWGQG TTLTVSSAKT TPPSVYPLAP GXXXXXXSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRDCG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.573 176.600 -0.046 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N -0.488 119.362 119.914 -0.107 0.000 3.683 2 V HA -0.129 3.991 4.120 -0.000 0.000 0.493 2 V C -0.507 175.486 176.094 -0.167 0.000 0.682 2 V CA 0.737 62.882 62.300 -0.258 0.000 2.008 2 V CB -1.746 29.653 31.823 -0.707 0.000 2.427 2 V HN 1.333 nan 8.190 nan 0.000 0.505 3 Q N 4.917 124.660 119.800 -0.095 0.000 2.340 3 Q HA 0.798 5.138 4.340 -0.000 0.000 0.268 3 Q C -0.478 175.545 176.000 0.039 0.000 1.031 3 Q CA -0.721 55.080 55.803 -0.004 0.000 0.804 3 Q CB 2.776 31.521 28.738 0.012 0.000 1.286 3 Q HN 0.885 nan 8.270 nan 0.000 0.448 4 L N 1.792 123.080 121.223 0.109 0.000 2.296 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 4 L C -0.015 176.917 176.870 0.104 0.000 1.023 4 L CA -0.850 54.071 54.840 0.134 0.000 0.812 4 L CB 1.242 43.434 42.059 0.221 0.000 1.223 4 L HN 0.283 nan 8.230 nan 0.000 0.421 5 Q N 3.669 123.507 119.800 0.064 0.000 2.339 5 Q HA 0.242 4.582 4.340 -0.000 0.000 0.268 5 Q C -0.641 175.387 176.000 0.048 0.000 1.027 5 Q CA -0.592 55.243 55.803 0.054 0.000 0.759 5 Q CB 2.405 31.167 28.738 0.039 0.000 1.244 5 Q HN 0.535 nan 8.270 nan 0.000 0.464 6 E N 0.986 121.224 120.200 0.064 0.000 2.366 6 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 6 E C -0.591 176.050 176.600 0.068 0.000 1.051 6 E CA -0.308 56.153 56.400 0.101 0.000 0.884 6 E CB 0.977 30.784 29.700 0.179 0.000 1.006 6 E HN 0.186 nan 8.360 nan 0.000 0.417 7 S N -0.094 115.652 115.700 0.076 0.000 2.570 7 S HA 0.923 5.392 4.470 -0.000 0.000 0.286 7 S C -0.152 174.443 174.600 -0.008 0.000 1.099 7 S CA -0.191 58.027 58.200 0.030 0.000 0.913 7 S CB 2.117 65.341 63.200 0.039 0.000 1.085 7 S HN 0.919 nan 8.310 nan 0.000 0.480 8 G N 1.185 109.962 108.800 -0.038 0.000 2.341 8 G HA2 0.434 4.394 3.960 -0.000 0.000 0.293 8 G HA3 0.434 4.394 3.960 -0.000 0.000 0.293 8 G C -3.443 171.411 174.900 -0.078 0.000 1.298 8 G CA -0.858 44.194 45.100 -0.080 0.000 0.868 8 G HN 0.566 nan 8.290 nan 0.000 0.540 9 P HA 0.491 nan 4.420 nan 0.000 0.270 9 P C 0.873 178.132 177.300 -0.068 0.000 1.227 9 P CA 0.775 63.831 63.100 -0.073 0.000 0.788 9 P CB 0.812 32.462 31.700 -0.082 0.000 0.926 10 S N -0.100 115.575 115.700 -0.041 0.000 2.497 10 S HA 0.241 4.710 4.470 -0.000 0.000 0.218 10 S C 0.347 174.944 174.600 -0.005 0.000 1.023 10 S CA 0.384 58.568 58.200 -0.028 0.000 0.913 10 S CB -0.015 63.170 63.200 -0.025 0.000 0.800 10 S HN 0.314 nan 8.310 nan 0.000 0.505 11 L N 1.016 122.241 121.223 0.004 0.000 2.445 11 L HA 0.801 5.141 4.340 -0.000 0.000 0.262 11 L C -1.656 175.228 176.870 0.025 0.000 0.974 11 L CA -0.731 54.137 54.840 0.047 0.000 0.822 11 L CB 2.466 44.581 42.059 0.093 0.000 1.339 11 L HN -0.037 nan 8.230 nan 0.000 0.409 12 V N 3.702 123.635 119.914 0.032 0.000 2.924 12 V HA 0.411 4.530 4.120 -0.000 0.000 0.300 12 V C -0.749 175.354 176.094 0.014 0.000 1.227 12 V CA -0.999 61.302 62.300 0.002 0.000 0.954 12 V CB 2.484 34.282 31.823 -0.043 0.000 1.055 12 V HN 0.707 nan 8.190 nan 0.000 0.429 13 K N 5.286 125.688 120.400 0.004 0.000 2.202 13 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 13 K C -2.491 174.101 176.600 -0.014 0.000 1.010 13 K CA -1.441 54.843 56.287 -0.003 0.000 0.940 13 K CB 0.690 33.183 32.500 -0.011 0.000 0.983 13 K HN 0.378 nan 8.250 nan 0.000 0.475 14 P HA -0.012 nan 4.420 nan 0.000 0.268 14 P C 0.104 177.392 177.300 -0.020 0.000 1.205 14 P CA 0.713 63.803 63.100 -0.016 0.000 0.771 14 P CB 1.022 32.712 31.700 -0.017 0.000 0.858 15 S N 0.067 115.754 115.700 -0.021 0.000 1.699 15 S HA -0.158 4.312 4.470 -0.000 0.000 0.247 15 S C 0.740 175.322 174.600 -0.030 0.000 0.992 15 S CA 0.342 58.528 58.200 -0.023 0.000 1.257 15 S CB -1.989 61.198 63.200 -0.022 0.000 1.518 15 S HN 0.578 nan 8.310 nan 0.000 0.537 16 Q N 0.420 120.200 119.800 -0.034 0.000 2.247 16 Q HA 0.575 4.915 4.340 -0.000 0.000 0.184 16 Q C -0.469 175.496 176.000 -0.058 0.000 1.067 16 Q CA 0.066 55.843 55.803 -0.043 0.000 1.115 16 Q CB 0.311 29.024 28.738 -0.042 0.000 1.147 16 Q HN 0.400 nan 8.270 nan 0.000 0.599 17 T N 1.532 116.043 114.554 -0.070 0.000 2.833 17 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 17 T C -0.888 173.740 174.700 -0.118 0.000 1.015 17 T CA -0.557 61.487 62.100 -0.092 0.000 0.963 17 T CB 0.494 69.311 68.868 -0.084 0.000 0.955 17 T HN 0.282 nan 8.240 nan 0.000 0.449 18 L N 3.303 124.433 121.223 -0.154 0.000 2.371 18 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 18 L C 0.015 176.743 176.870 -0.236 0.000 1.124 18 L CA 0.361 55.077 54.840 -0.207 0.000 0.816 18 L CB 1.411 43.304 42.059 -0.277 0.000 1.129 18 L HN 0.529 nan 8.230 nan 0.000 0.448 19 S N 5.554 121.116 115.700 -0.230 0.000 2.756 19 S HA 0.657 5.127 4.470 -0.000 0.000 0.303 19 S C -0.971 173.492 174.600 -0.229 0.000 1.135 19 S CA -0.678 57.390 58.200 -0.219 0.000 1.066 19 S CB 0.225 63.325 63.200 -0.167 0.000 1.008 19 S HN 0.635 nan 8.310 nan 0.000 0.482 20 L N 3.673 124.723 121.223 -0.289 0.000 2.346 20 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 20 L C -0.038 176.832 176.870 0.000 0.000 1.007 20 L CA -0.692 53.990 54.840 -0.264 0.000 0.818 20 L CB 2.405 44.100 42.059 -0.606 0.000 1.284 20 L HN 0.496 nan 8.230 nan 0.000 0.424 21 T N 0.590 115.233 114.554 0.148 0.000 2.888 21 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 21 T C -0.965 173.861 174.700 0.210 0.000 1.017 21 T CA -0.350 61.912 62.100 0.271 0.000 1.022 21 T CB 1.762 70.778 68.868 0.248 0.000 1.013 21 T HN 0.605 nan 8.240 nan 0.000 0.465 22 c N 3.508 122.087 118.600 -0.036 0.000 2.356 22 c HA 0.631 5.201 4.570 -0.000 0.000 0.324 22 c C 0.007 174.008 174.090 -0.147 0.000 1.167 22 c CA -0.571 55.642 56.329 -0.194 0.000 1.420 22 c CB -1.035 41.046 42.510 -0.715 0.000 2.036 22 c HN 0.914 nan 8.230 nan 0.000 0.435 23 S N 4.154 119.824 115.700 -0.049 0.000 2.499 23 S HA 0.638 5.108 4.470 -0.000 0.000 0.279 23 S C -0.461 174.122 174.600 -0.028 0.000 1.219 23 S CA -0.570 57.606 58.200 -0.040 0.000 1.062 23 S CB 1.401 64.597 63.200 -0.008 0.000 0.978 23 S HN 0.660 nan 8.310 nan 0.000 0.489 24 V N 3.277 123.153 119.914 -0.063 0.000 2.407 24 V HA 0.610 4.729 4.120 -0.000 0.000 0.291 24 V C 0.160 176.217 176.094 -0.062 0.000 1.018 24 V CA -0.693 61.571 62.300 -0.060 0.000 0.842 24 V CB 1.408 33.118 31.823 -0.189 0.000 0.996 24 V HN 1.044 nan 8.190 nan 0.000 0.426 25 T N 0.574 115.105 114.554 -0.038 0.000 2.863 25 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 25 T C 0.751 175.421 174.700 -0.049 0.000 1.009 25 T CA 0.226 62.304 62.100 -0.037 0.000 0.989 25 T CB 1.832 70.686 68.868 -0.022 0.000 1.004 25 T HN 1.619 nan 8.240 nan 0.000 0.455 26 G N 1.470 110.247 108.800 -0.038 0.000 2.259 26 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 26 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 26 G C -0.301 174.587 174.900 -0.020 0.000 1.001 26 G CA 0.201 45.276 45.100 -0.041 0.000 0.627 26 G HN 1.018 nan 8.290 nan 0.000 0.501 27 D N -0.546 119.855 120.400 0.002 0.000 2.623 27 D HA 0.566 5.206 4.640 -0.000 0.000 0.241 27 D C -0.380 175.970 176.300 0.083 0.000 1.241 27 D CA 0.488 54.538 54.000 0.084 0.000 0.788 27 D CB 1.549 42.461 40.800 0.187 0.000 1.413 27 D HN 0.304 nan 8.370 nan 0.000 0.429 28 S N 0.865 116.626 115.700 0.101 0.000 2.545 28 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 28 S C 1.651 176.292 174.600 0.068 0.000 1.299 28 S CA -0.615 57.608 58.200 0.039 0.000 1.048 28 S CB 0.190 63.413 63.200 0.039 0.000 0.938 28 S HN 0.423 nan 8.310 nan 0.000 0.496 29 I N 2.694 123.145 120.570 -0.198 0.000 3.444 29 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 29 I C 1.471 177.555 176.117 -0.055 0.000 1.302 29 I CA 0.506 61.482 61.300 -0.541 0.000 1.368 29 I CB -0.834 36.433 38.000 -1.223 0.000 1.048 29 I HN 0.682 nan 8.210 nan 0.000 0.487 30 T N -3.154 111.429 114.554 0.048 0.000 3.473 30 T HA 0.292 4.642 4.350 -0.000 0.000 0.247 30 T C 0.946 175.733 174.700 0.145 0.000 1.010 30 T CA 0.207 62.382 62.100 0.126 0.000 0.940 30 T CB -0.060 68.839 68.868 0.052 0.000 1.068 30 T HN 0.356 nan 8.240 nan 0.000 0.604 31 S N -0.734 115.135 115.700 0.282 0.000 2.930 31 S HA 0.496 4.966 4.470 -0.000 0.000 0.253 31 S C 1.217 175.835 174.600 0.030 0.000 1.083 31 S CA -0.026 58.214 58.200 0.067 0.000 0.836 31 S CB 0.431 63.700 63.200 0.116 0.000 0.814 31 S HN 0.761 nan 8.310 nan 0.000 0.467 32 G N -0.147 108.744 108.800 0.151 0.000 2.938 32 G HA2 0.602 4.562 3.960 -0.000 0.000 0.258 32 G HA3 0.602 4.562 3.960 -0.000 0.000 0.258 32 G C -1.543 173.187 174.900 -0.284 0.000 1.356 32 G CA -0.536 44.483 45.100 -0.135 0.000 1.052 32 G HN 0.209 nan 8.290 nan 0.000 0.550 33 Y N -0.743 119.286 120.300 -0.453 0.000 2.316 33 Y HA 0.413 4.962 4.550 -0.000 0.000 0.331 33 Y C -0.560 174.954 175.900 -0.642 0.000 1.083 33 Y CA -0.130 57.686 58.100 -0.474 0.000 1.206 33 Y CB 1.146 39.240 38.460 -0.609 0.000 1.195 33 Y HN 0.367 nan 8.280 nan 0.000 0.497 34 W N 4.714 125.935 121.300 -0.132 0.000 2.376 34 W HA 0.477 5.137 4.660 -0.000 0.000 0.312 34 W C -0.471 175.974 176.519 -0.124 0.000 1.060 34 W CA -0.497 56.646 57.345 -0.337 0.000 1.221 34 W CB 0.766 29.638 29.460 -0.980 0.000 1.281 34 W HN 0.498 nan 8.180 nan 0.000 0.456 35 N N 1.186 119.997 118.700 0.185 0.000 2.509 35 N HA 0.540 5.280 4.740 -0.000 0.000 0.280 35 N C -1.744 173.714 175.510 -0.087 0.000 1.306 35 N CA -1.126 52.048 53.050 0.207 0.000 0.782 35 N CB 1.815 40.502 38.487 0.333 0.000 1.493 35 N HN 0.315 nan 8.380 nan 0.000 0.498 36 W N 0.765 122.160 121.300 0.157 0.000 2.529 36 W HA 0.586 5.246 4.660 -0.000 0.000 0.321 36 W C -0.424 176.061 176.519 -0.055 0.000 1.047 36 W CA -0.599 56.781 57.345 0.059 0.000 1.216 36 W CB 1.243 30.746 29.460 0.072 0.000 1.357 36 W HN 0.144 nan 8.180 nan 0.000 0.489 37 I N 3.347 124.064 120.570 0.246 0.000 2.647 37 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 37 I C -0.143 176.087 176.117 0.190 0.000 1.078 37 I CA -1.445 59.948 61.300 0.155 0.000 1.048 37 I CB 1.960 39.972 38.000 0.021 0.000 1.239 37 I HN 0.414 nan 8.210 nan 0.000 0.421 38 R N 3.162 123.691 120.500 0.048 0.000 2.664 38 R HA 0.518 4.857 4.340 -0.000 0.000 0.286 38 R C -0.481 175.819 176.300 -0.001 0.000 0.967 38 R CA -1.050 54.922 56.100 -0.212 0.000 0.933 38 R CB 2.355 32.302 30.300 -0.588 0.000 1.146 38 R HN 0.296 nan 8.270 nan 0.000 0.468 39 K N 3.413 123.821 120.400 0.015 0.000 2.521 39 K HA 0.259 4.579 4.320 -0.000 0.000 0.248 39 K C -0.874 175.752 176.600 0.043 0.000 0.978 39 K CA -0.510 55.855 56.287 0.130 0.000 0.947 39 K CB 0.475 33.130 32.500 0.258 0.000 1.165 39 K HN 0.350 nan 8.250 nan 0.000 0.445 40 F N 3.245 123.229 119.950 0.056 0.000 2.532 40 F HA 0.105 4.632 4.527 -0.000 0.000 0.323 40 F C -0.756 175.089 175.800 0.075 0.000 1.234 40 F CA -1.258 56.775 58.000 0.055 0.000 1.323 40 F CB 0.082 39.108 39.000 0.043 0.000 1.183 40 F HN 0.457 nan 8.300 nan 0.000 0.589 41 P HA -0.047 nan 4.420 nan 0.000 0.222 41 P C 1.144 178.541 177.300 0.161 0.000 1.147 41 P CA 1.186 64.397 63.100 0.186 0.000 0.790 41 P CB 0.070 31.875 31.700 0.176 0.000 0.780 42 G N -1.983 106.919 108.800 0.171 0.000 3.181 42 G HA2 0.159 4.119 3.960 -0.000 0.000 0.219 42 G HA3 0.159 4.119 3.960 -0.000 0.000 0.219 42 G C 0.815 175.775 174.900 0.100 0.000 1.182 42 G CA 0.601 45.768 45.100 0.112 0.000 0.791 42 G HN 0.409 nan 8.290 nan 0.000 0.537 43 N N -2.603 116.172 118.700 0.124 0.000 2.979 43 N HA -0.045 4.695 4.740 -0.000 0.000 0.234 43 N C 0.719 176.294 175.510 0.108 0.000 0.938 43 N CA 1.810 54.920 53.050 0.101 0.000 0.961 43 N CB -2.163 36.362 38.487 0.063 0.000 1.089 43 N HN 1.218 nan 8.380 nan 0.000 0.576 44 K N 0.090 120.579 120.400 0.149 0.000 2.276 44 K HA 0.988 5.308 4.320 -0.000 0.000 0.285 44 K C 0.631 177.375 176.600 0.239 0.000 1.062 44 K CA 0.402 56.772 56.287 0.138 0.000 0.918 44 K CB 0.175 32.700 32.500 0.040 0.000 1.055 44 K HN 2.047 nan 8.250 nan 0.000 0.477 45 L N 1.238 122.566 121.223 0.176 0.000 2.350 45 L HA 0.788 5.127 4.340 -0.000 0.000 0.275 45 L C 0.351 177.370 176.870 0.249 0.000 1.099 45 L CA -0.734 54.228 54.840 0.203 0.000 0.808 45 L CB 0.502 42.643 42.059 0.137 0.000 1.149 45 L HN 0.991 nan 8.230 nan 0.000 0.442 46 E N 1.403 121.778 120.200 0.292 0.000 2.260 46 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 46 E C -1.874 174.901 176.600 0.293 0.000 0.887 46 E CA -0.726 55.857 56.400 0.304 0.000 0.777 46 E CB 1.595 31.532 29.700 0.395 0.000 1.205 46 E HN 0.724 nan 8.360 nan 0.000 0.414 47 Y N 6.088 126.515 120.300 0.212 0.000 2.537 47 Y HA -0.001 4.549 4.550 -0.000 0.000 0.339 47 Y C 0.958 176.996 175.900 0.231 0.000 1.066 47 Y CA 0.393 58.639 58.100 0.242 0.000 1.357 47 Y CB 0.580 39.208 38.460 0.279 0.000 1.175 47 Y HN 0.675 nan 8.280 nan 0.000 0.525 48 M N 3.993 123.470 119.600 -0.205 0.000 2.216 48 M HA 0.239 4.719 4.480 -0.000 0.000 0.264 48 M C 1.000 177.181 176.300 -0.199 0.000 1.080 48 M CA 1.276 56.521 55.300 -0.093 0.000 1.153 48 M CB -0.669 31.964 32.600 0.055 0.000 1.356 48 M HN 0.821 nan 8.290 nan 0.000 0.432 49 G N -0.249 108.266 108.800 -0.475 0.000 2.368 49 G HA2 0.279 4.239 3.960 -0.000 0.000 0.302 49 G HA3 0.279 4.239 3.960 -0.000 0.000 0.302 49 G C -2.069 172.917 174.900 0.143 0.000 1.329 49 G CA -0.652 44.356 45.100 -0.152 0.000 0.935 49 G HN 0.351 nan 8.290 nan 0.000 0.590 50 Y N -1.353 119.169 120.300 0.371 0.000 2.638 50 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 50 Y C -0.901 175.219 175.900 0.367 0.000 1.084 50 Y CA -2.198 56.133 58.100 0.385 0.000 1.068 50 Y CB 1.587 40.313 38.460 0.444 0.000 1.294 50 Y HN 0.978 nan 8.280 nan 0.000 0.480 51 I N 2.461 123.420 120.570 0.647 0.000 2.498 51 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 51 I C -0.268 176.000 176.117 0.252 0.000 1.032 51 I CA -0.585 60.983 61.300 0.446 0.000 1.073 51 I CB 1.867 40.042 38.000 0.292 0.000 1.251 51 I HN 0.969 nan 8.210 nan 0.000 0.426 52 S N 5.076 120.806 115.700 0.049 0.000 2.634 52 S HA 0.094 4.564 4.470 -0.000 0.000 0.261 52 S C 0.871 175.277 174.600 -0.323 0.000 1.271 52 S CA 0.026 57.913 58.200 -0.522 0.000 0.985 52 S CB 0.340 63.010 63.200 -0.884 0.000 0.968 52 S HN 0.732 nan 8.310 nan 0.000 0.568 53 Y N -1.399 118.757 120.300 -0.240 0.000 2.680 53 Y HA 0.345 4.895 4.550 -0.000 0.000 0.303 53 Y C 1.570 177.417 175.900 -0.088 0.000 1.166 53 Y CA 0.101 58.145 58.100 -0.092 0.000 1.344 53 Y CB -1.039 37.364 38.460 -0.095 0.000 1.002 53 Y HN 0.635 nan 8.280 nan 0.000 0.537 54 G N -0.828 107.802 108.800 -0.282 0.000 3.192 54 G HA2 0.384 4.343 3.960 -0.000 0.000 0.239 54 G HA3 0.384 4.343 3.960 -0.000 0.000 0.239 54 G C 1.259 176.116 174.900 -0.072 0.000 1.084 54 G CA 0.007 45.045 45.100 -0.103 0.000 0.784 54 G HN 0.867 nan 8.290 nan 0.000 0.540 55 G N -0.321 108.431 108.800 -0.079 0.000 2.176 55 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.232 55 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.232 55 G C 0.436 175.349 174.900 0.022 0.000 0.986 55 G CA 0.216 45.315 45.100 -0.002 0.000 0.643 55 G HN 0.562 nan 8.290 nan 0.000 0.522 56 S N 1.305 116.999 115.700 -0.010 0.000 2.549 56 S HA 0.580 5.049 4.470 -0.000 0.000 0.279 56 S C 0.829 175.512 174.600 0.139 0.000 1.321 56 S CA 0.619 58.847 58.200 0.048 0.000 1.054 56 S CB 0.996 64.223 63.200 0.045 0.000 0.899 56 S HN 1.085 nan 8.310 nan 0.000 0.497 57 T N 1.193 115.775 114.554 0.047 0.000 2.952 57 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 57 T C -0.982 173.551 174.700 -0.278 0.000 1.024 57 T CA -0.707 61.359 62.100 -0.057 0.000 1.029 57 T CB 1.184 69.945 68.868 -0.179 0.000 1.094 57 T HN 0.585 nan 8.240 nan 0.000 0.515 58 Y N 0.374 120.266 120.300 -0.680 0.000 2.482 58 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 58 Y C -2.340 173.353 175.900 -0.345 0.000 1.091 58 Y CA -1.672 56.011 58.100 -0.695 0.000 1.027 58 Y CB 1.539 39.453 38.460 -0.910 0.000 1.306 58 Y HN 0.819 nan 8.280 nan 0.000 0.446 59 Y N 4.051 123.755 120.300 -0.995 0.000 2.391 59 Y HA 0.280 4.830 4.550 -0.000 0.000 0.341 59 Y C 0.290 175.714 175.900 -0.792 0.000 0.965 59 Y CA -1.665 55.978 58.100 -0.762 0.000 1.067 59 Y CB 1.445 39.718 38.460 -0.313 0.000 1.199 59 Y HN 0.659 nan 8.280 nan 0.000 0.450 60 N N 5.184 123.697 118.700 -0.312 0.000 2.030 60 N HA -0.117 4.623 4.740 -0.000 0.000 0.292 60 N C -1.688 173.826 175.510 0.007 0.000 1.315 60 N CA -0.126 52.907 53.050 -0.028 0.000 0.810 60 N CB 0.936 39.466 38.487 0.071 0.000 1.048 60 N HN 0.431 nan 8.380 nan 0.000 0.492 61 P HA -0.035 nan 4.420 nan 0.000 0.228 61 P C 0.564 177.897 177.300 0.055 0.000 1.151 61 P CA 0.823 63.961 63.100 0.063 0.000 0.770 61 P CB 0.201 31.955 31.700 0.091 0.000 0.786 62 S N -0.936 114.799 115.700 0.058 0.000 2.562 62 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 62 S C 1.436 176.059 174.600 0.040 0.000 0.975 62 S CA 0.393 58.623 58.200 0.051 0.000 0.918 62 S CB -0.339 62.897 63.200 0.061 0.000 0.772 62 S HN 0.185 nan 8.310 nan 0.000 0.531 63 L N 0.059 121.299 121.223 0.029 0.000 3.086 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.274 63 L C 1.809 178.670 176.870 -0.015 0.000 1.184 63 L CA 0.091 54.929 54.840 -0.004 0.000 1.002 63 L CB 0.103 42.145 42.059 -0.028 0.000 1.383 63 L HN 0.114 nan 8.230 nan 0.000 0.582 64 E N 0.889 121.116 120.200 0.045 0.000 2.114 64 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 64 E C 2.105 178.745 176.600 0.066 0.000 1.008 64 E CA 2.026 58.494 56.400 0.114 0.000 0.810 64 E CB 0.041 29.804 29.700 0.104 0.000 0.739 64 E HN 0.501 nan 8.360 nan 0.000 0.456 65 S N -0.169 115.547 115.700 0.028 0.000 2.481 65 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 65 S C 1.692 176.283 174.600 -0.014 0.000 0.996 65 S CA 0.396 58.605 58.200 0.015 0.000 0.942 65 S CB 0.145 63.353 63.200 0.013 0.000 0.768 65 S HN 0.164 nan 8.310 nan 0.000 0.520 66 R N -0.266 120.207 120.500 -0.046 0.000 2.191 66 R HA 0.471 4.811 4.340 -0.000 0.000 0.187 66 R C 0.906 177.117 176.300 -0.149 0.000 1.078 66 R CA -0.108 55.946 56.100 -0.077 0.000 1.139 66 R CB -0.264 30.000 30.300 -0.061 0.000 1.120 66 R HN 0.354 nan 8.270 nan 0.000 0.536 67 I N 1.648 122.077 120.570 -0.234 0.000 2.836 67 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 67 I C -0.554 175.194 176.117 -0.614 0.000 1.174 67 I CA 0.721 61.772 61.300 -0.414 0.000 1.405 67 I CB 0.940 38.643 38.000 -0.495 0.000 1.385 67 I HN 0.079 nan 8.210 nan 0.000 0.594 68 S N 7.277 122.668 115.700 -0.515 0.000 2.652 68 S HA 0.481 4.951 4.470 -0.000 0.000 0.273 68 S C -0.936 173.593 174.600 -0.118 0.000 1.172 68 S CA -0.638 57.377 58.200 -0.308 0.000 1.009 68 S CB 0.632 63.768 63.200 -0.106 0.000 1.094 68 S HN 0.461 nan 8.310 nan 0.000 0.471 69 I N 4.920 125.549 120.570 0.098 0.000 2.330 69 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 69 I C 0.706 177.039 176.117 0.360 0.000 1.001 69 I CA -0.188 61.301 61.300 0.315 0.000 1.193 69 I CB 1.931 40.239 38.000 0.514 0.000 1.345 69 I HN 0.720 nan 8.210 nan 0.000 0.461 70 T N 3.515 118.298 114.554 0.381 0.000 2.905 70 T HA 0.870 5.220 4.350 -0.000 0.000 0.283 70 T C -0.407 174.529 174.700 0.394 0.000 1.031 70 T CA -0.957 61.361 62.100 0.363 0.000 1.002 70 T CB 2.101 71.163 68.868 0.324 0.000 1.200 70 T HN 0.737 nan 8.240 nan 0.000 0.560 71 R N -0.491 120.188 120.500 0.297 0.000 2.692 71 R HA 0.668 5.008 4.340 -0.000 0.000 0.269 71 R C -2.392 174.001 176.300 0.156 0.000 1.030 71 R CA -0.838 55.341 56.100 0.132 0.000 0.882 71 R CB 1.478 31.814 30.300 0.059 0.000 1.250 71 R HN 0.643 nan 8.270 nan 0.000 0.465 72 D N 1.352 121.800 120.400 0.079 0.000 2.476 72 D HA 0.135 4.775 4.640 -0.000 0.000 0.251 72 D C 0.542 176.845 176.300 0.006 0.000 1.291 72 D CA -0.395 53.664 54.000 0.098 0.000 0.939 72 D CB 2.071 42.993 40.800 0.204 0.000 1.221 72 D HN 0.670 nan 8.370 nan 0.000 0.567 73 T N 0.351 114.899 114.554 -0.010 0.000 2.833 73 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 73 T C 1.675 176.358 174.700 -0.029 0.000 1.054 73 T CA 1.379 63.453 62.100 -0.044 0.000 1.135 73 T CB -0.159 68.690 68.868 -0.032 0.000 0.869 73 T HN 0.201 nan 8.240 nan 0.000 0.466 74 S N 2.253 117.953 115.700 -0.000 0.000 2.370 74 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 74 S C 1.928 176.528 174.600 0.001 0.000 1.033 74 S CA 1.160 59.362 58.200 0.004 0.000 1.011 74 S CB -0.242 62.969 63.200 0.018 0.000 0.852 74 S HN 0.657 nan 8.310 nan 0.000 0.457 75 K N 1.152 121.558 120.400 0.010 0.000 2.393 75 K HA 0.160 4.480 4.320 -0.000 0.000 0.193 75 K C 0.119 176.702 176.600 -0.028 0.000 1.026 75 K CA -0.079 56.214 56.287 0.009 0.000 1.064 75 K CB -0.249 32.280 32.500 0.049 0.000 0.833 75 K HN 0.339 nan 8.250 nan 0.000 0.521 76 N N 2.567 121.232 118.700 -0.059 0.000 2.708 76 N HA -0.176 4.564 4.740 -0.000 0.000 0.255 76 N C -1.174 174.240 175.510 -0.160 0.000 1.046 76 N CA 0.535 53.511 53.050 -0.122 0.000 0.715 76 N CB -0.525 37.896 38.487 -0.110 0.000 0.895 76 N HN 0.504 nan 8.380 nan 0.000 0.545 77 Q N 0.044 119.738 119.800 -0.175 0.000 2.456 77 Q HA 0.561 4.901 4.340 -0.000 0.000 0.284 77 Q C -0.906 174.866 176.000 -0.380 0.000 1.061 77 Q CA -1.032 54.622 55.803 -0.249 0.000 0.799 77 Q CB 1.293 29.893 28.738 -0.230 0.000 1.445 77 Q HN 0.328 nan 8.270 nan 0.000 0.411 78 Y N -1.167 118.764 120.300 -0.616 0.000 2.730 78 Y HA 0.838 5.388 4.550 -0.000 0.000 0.325 78 Y C -1.210 174.315 175.900 -0.626 0.000 1.132 78 Y CA -1.363 56.362 58.100 -0.625 0.000 1.206 78 Y CB 1.461 39.806 38.460 -0.193 0.000 1.390 78 Y HN 0.656 nan 8.280 nan 0.000 0.555 79 Y N 0.294 120.783 120.300 0.314 0.000 2.625 79 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 79 Y C -1.528 174.499 175.900 0.212 0.000 1.123 79 Y CA -1.306 56.928 58.100 0.224 0.000 1.046 79 Y CB 2.261 40.772 38.460 0.085 0.000 1.299 79 Y HN 0.652 nan 8.280 nan 0.000 0.464 80 L N 2.084 123.252 121.223 -0.091 0.000 2.409 80 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 80 L C -1.285 175.358 176.870 -0.378 0.000 0.980 80 L CA -0.455 54.060 54.840 -0.542 0.000 0.826 80 L CB 2.094 43.164 42.059 -1.649 0.000 1.268 80 L HN 0.757 nan 8.230 nan 0.000 0.407 81 Q N 4.464 124.098 119.800 -0.277 0.000 2.353 81 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 81 Q C -2.009 173.843 176.000 -0.247 0.000 1.045 81 Q CA -0.691 54.970 55.803 -0.235 0.000 0.811 81 Q CB 2.003 30.650 28.738 -0.152 0.000 1.305 81 Q HN 0.829 nan 8.270 nan 0.000 0.447 82 L N 5.655 126.744 121.223 -0.224 0.000 2.568 82 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 82 L C -1.053 175.734 176.870 -0.137 0.000 0.980 82 L CA -0.414 54.316 54.840 -0.184 0.000 0.882 82 L CB 1.074 43.019 42.059 -0.191 0.000 1.198 82 L HN 0.855 nan 8.230 nan 0.000 0.425 83 N N 1.128 119.764 118.700 -0.106 0.000 2.495 83 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 83 N C 0.082 175.559 175.510 -0.056 0.000 1.276 83 N CA -0.323 52.680 53.050 -0.079 0.000 0.973 83 N CB 1.064 39.511 38.487 -0.068 0.000 1.143 83 N HN 0.397 nan 8.380 nan 0.000 0.589 84 S N -1.362 114.313 115.700 -0.043 0.000 3.631 84 S HA -0.115 4.355 4.470 -0.000 0.000 0.366 84 S C 0.034 174.622 174.600 -0.020 0.000 0.993 84 S CA 0.174 58.358 58.200 -0.027 0.000 1.167 84 S CB -1.763 61.425 63.200 -0.020 0.000 0.909 84 S HN 0.470 nan 8.310 nan 0.000 0.478 85 V N 1.186 121.084 119.914 -0.027 0.000 2.872 85 V HA 0.340 4.460 4.120 -0.000 0.000 0.307 85 V C 0.985 177.079 176.094 0.000 0.000 1.072 85 V CA 0.566 62.856 62.300 -0.017 0.000 1.148 85 V CB 1.521 33.322 31.823 -0.036 0.000 0.954 85 V HN 0.576 nan 8.190 nan 0.000 0.490 86 T N 2.311 116.878 114.554 0.022 0.000 2.916 86 T HA 0.194 4.544 4.350 -0.000 0.000 0.305 86 T C 1.062 175.792 174.700 0.050 0.000 1.119 86 T CA -0.194 61.923 62.100 0.030 0.000 1.008 86 T CB 1.712 70.600 68.868 0.034 0.000 1.129 86 T HN 0.754 nan 8.240 nan 0.000 0.480 87 T N 2.178 116.756 114.554 0.040 0.000 2.771 87 T HA -0.214 4.136 4.350 -0.000 0.000 0.262 87 T C 1.738 176.497 174.700 0.098 0.000 1.027 87 T CA 1.907 64.039 62.100 0.053 0.000 1.159 87 T CB -0.172 68.713 68.868 0.028 0.000 0.844 87 T HN 0.601 nan 8.240 nan 0.000 0.478 88 E N 0.963 121.233 120.200 0.116 0.000 2.338 88 E HA -0.070 4.279 4.350 -0.000 0.000 0.197 88 E C 1.465 178.245 176.600 0.300 0.000 1.007 88 E CA 0.660 57.179 56.400 0.199 0.000 0.849 88 E CB -0.258 29.540 29.700 0.163 0.000 0.774 88 E HN 0.564 nan 8.360 nan 0.000 0.506 89 D N 1.326 121.836 120.400 0.183 0.000 2.349 89 D HA -0.015 4.625 4.640 -0.000 0.000 0.224 89 D C -0.052 176.314 176.300 0.111 0.000 1.029 89 D CA 0.351 54.441 54.000 0.150 0.000 0.879 89 D CB 0.024 40.892 40.800 0.113 0.000 0.906 89 D HN 0.025 nan 8.370 nan 0.000 0.528 90 T N 1.352 115.976 114.554 0.116 0.000 2.817 90 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 90 T C 0.339 175.051 174.700 0.020 0.000 0.958 90 T CA -0.141 62.023 62.100 0.107 0.000 1.157 90 T CB 1.151 70.097 68.868 0.131 0.000 0.898 90 T HN 0.152 nan 8.240 nan 0.000 0.536 91 A N 3.027 125.860 122.820 0.022 0.000 2.410 91 A HA 0.710 5.029 4.320 -0.000 0.000 0.300 91 A C -0.425 177.169 177.584 0.016 0.000 1.077 91 A CA -1.173 50.787 52.037 -0.129 0.000 0.610 91 A CB 0.457 19.060 19.000 -0.663 0.000 1.371 91 A HN 0.732 nan 8.150 nan 0.000 0.510 92 T N -0.605 113.926 114.554 -0.039 0.000 2.758 92 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 92 T C -1.108 173.550 174.700 -0.071 0.000 0.981 92 T CA -0.136 61.978 62.100 0.023 0.000 0.965 92 T CB 0.553 69.457 68.868 0.061 0.000 0.927 92 T HN 0.423 nan 8.240 nan 0.000 0.448 93 Y N 2.015 122.221 120.300 -0.156 0.000 2.320 93 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 93 Y C -0.363 175.496 175.900 -0.069 0.000 1.055 93 Y CA -1.392 56.718 58.100 0.016 0.000 1.143 93 Y CB 0.976 39.430 38.460 -0.010 0.000 1.193 93 Y HN 0.596 nan 8.280 nan 0.000 0.477 94 F N 1.663 121.807 119.950 0.323 0.000 2.532 94 F HA 0.580 5.107 4.527 -0.000 0.000 0.321 94 F C -0.300 175.527 175.800 0.046 0.000 1.089 94 F CA -1.494 56.629 58.000 0.205 0.000 0.926 94 F CB 1.177 40.269 39.000 0.154 0.000 1.168 94 F HN 0.482 nan 8.300 nan 0.000 0.459 95 c N 1.120 119.704 118.600 -0.027 0.000 2.358 95 c HA 1.007 5.576 4.570 -0.000 0.000 0.342 95 c C -0.125 173.829 174.090 -0.228 0.000 1.234 95 c CA -0.723 55.380 56.329 -0.376 0.000 1.969 95 c CB 0.141 42.218 42.510 -0.720 0.000 2.346 95 c HN 1.091 nan 8.230 nan 0.000 0.525 96 A N 2.851 125.501 122.820 -0.282 0.000 2.587 96 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 96 A C -0.756 176.807 177.584 -0.035 0.000 1.087 96 A CA -0.742 51.094 52.037 -0.335 0.000 0.692 96 A CB 1.344 19.543 19.000 -1.336 0.000 1.291 96 A HN 1.048 nan 8.150 nan 0.000 0.407 97 R N 0.008 120.479 120.500 -0.048 0.000 2.674 97 R HA 0.766 5.106 4.340 -0.000 0.000 0.266 97 R C -1.847 174.301 176.300 -0.253 0.000 1.016 97 R CA -0.671 55.183 56.100 -0.410 0.000 1.062 97 R CB 1.155 30.935 30.300 -0.867 0.000 1.142 97 R HN 0.578 nan 8.270 nan 0.000 0.517 98 L N 3.386 124.361 121.223 -0.413 0.000 2.404 98 L HA 0.319 4.658 4.340 -0.000 0.000 0.272 98 L C -1.249 175.429 176.870 -0.320 0.000 0.980 98 L CA -0.496 54.076 54.840 -0.448 0.000 0.836 98 L CB 1.329 43.060 42.059 -0.546 0.000 1.238 98 L HN 0.582 nan 8.230 nan 0.000 0.408 99 F N 5.057 124.721 119.950 -0.478 0.000 2.650 99 F HA 0.364 4.891 4.527 -0.000 0.000 0.338 99 F C 1.441 176.956 175.800 -0.476 0.000 1.311 99 F CA -0.339 57.381 58.000 -0.466 0.000 1.106 99 F CB -0.541 38.057 39.000 -0.670 0.000 1.500 99 F HN 0.684 nan 8.300 nan 0.000 0.670 100 G N 3.581 112.089 108.800 -0.488 0.000 2.487 100 G HA2 0.036 3.996 3.960 -0.000 0.000 0.265 100 G HA3 0.036 3.996 3.960 -0.000 0.000 0.265 100 G C 0.937 175.398 174.900 -0.733 0.000 0.661 100 G CA 0.560 45.336 45.100 -0.540 0.000 1.031 100 G HN 1.021 nan 8.290 nan 0.000 0.296 101 S N 0.849 116.157 115.700 -0.653 0.000 1.929 101 S HA -0.230 4.240 4.470 -0.000 0.000 0.234 101 S C 1.117 175.550 174.600 -0.277 0.000 1.022 101 S CA 1.651 59.546 58.200 -0.507 0.000 1.520 101 S CB -1.520 61.338 63.200 -0.569 0.000 1.942 101 S HN 0.784 nan 8.310 nan 0.000 0.555 102 Y N 0.091 120.144 120.300 -0.413 0.000 2.956 102 Y HA 0.509 5.059 4.550 -0.000 0.000 0.418 102 Y C 1.135 176.830 175.900 -0.343 0.000 1.266 102 Y CA -1.001 56.889 58.100 -0.352 0.000 1.522 102 Y CB -0.069 38.136 38.460 -0.424 0.000 1.524 102 Y HN 0.362 nan 8.280 nan 0.000 0.799 103 Y N -0.871 119.548 120.300 0.198 0.000 2.357 103 Y HA 0.280 4.830 4.550 -0.000 0.000 0.340 103 Y C -1.030 174.873 175.900 0.004 0.000 1.260 103 Y CA -2.052 56.099 58.100 0.086 0.000 1.425 103 Y CB -0.435 38.084 38.460 0.099 0.000 1.326 103 Y HN 0.120 nan 8.280 nan 0.000 0.580 104 F N 2.567 122.715 119.950 0.329 0.000 2.466 104 F HA 0.149 4.676 4.527 -0.000 0.000 0.363 104 F C -0.270 175.704 175.800 0.289 0.000 1.109 104 F CA -0.415 57.763 58.000 0.296 0.000 1.161 104 F CB 0.034 39.331 39.000 0.496 0.000 1.117 104 F HN 0.534 nan 8.300 nan 0.000 0.539 105 D N 3.656 124.210 120.400 0.258 0.000 2.256 105 D HA 0.433 5.073 4.640 -0.000 0.000 0.240 105 D C -1.237 174.991 176.300 -0.121 0.000 1.062 105 D CA -0.622 53.389 54.000 0.019 0.000 0.832 105 D CB 0.584 41.249 40.800 -0.226 0.000 1.135 105 D HN 0.340 nan 8.370 nan 0.000 0.484 106 Y N -1.245 119.241 120.300 0.311 0.000 2.688 106 Y HA -0.034 4.516 4.550 -0.000 0.000 0.027 106 Y C -1.280 174.874 175.900 0.424 0.000 1.920 106 Y CA -1.059 57.223 58.100 0.305 0.000 1.290 106 Y CB -2.006 36.585 38.460 0.217 0.000 1.952 106 Y HN 0.502 nan 8.280 nan 0.000 0.277 107 W N 1.845 123.318 121.300 0.288 0.000 2.781 107 W HA 0.765 5.425 4.660 -0.000 0.000 0.345 107 W C 0.751 177.419 176.519 0.249 0.000 1.085 107 W CA -0.485 57.005 57.345 0.242 0.000 1.198 107 W CB 1.997 31.547 29.460 0.150 0.000 1.423 107 W HN 0.860 nan 8.180 nan 0.000 0.532 108 G N 0.776 109.850 108.800 0.456 0.000 2.580 108 G HA2 0.085 4.045 3.960 -0.000 0.000 0.278 108 G HA3 0.085 4.045 3.960 -0.000 0.000 0.278 108 G C 0.402 175.548 174.900 0.410 0.000 1.212 108 G CA -0.296 45.010 45.100 0.343 0.000 0.939 108 G HN 0.469 nan 8.290 nan 0.000 0.513 109 Q N -0.331 119.617 119.800 0.245 0.000 2.291 109 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 109 Q C 1.448 177.499 176.000 0.085 0.000 0.970 109 Q CA 1.097 57.020 55.803 0.200 0.000 0.876 109 Q CB -0.321 28.484 28.738 0.111 0.000 0.935 109 Q HN 1.126 nan 8.270 nan 0.000 0.455 110 G N 0.680 109.415 108.800 -0.108 0.000 2.731 110 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 110 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 110 G C -0.481 174.255 174.900 -0.273 0.000 1.395 110 G CA -0.057 44.674 45.100 -0.614 0.000 0.870 110 G HN 0.181 nan 8.290 nan 0.000 0.591 111 T N 0.098 114.525 114.554 -0.211 0.000 2.848 111 T HA 0.693 5.043 4.350 -0.000 0.000 0.285 111 T C 0.177 174.855 174.700 -0.036 0.000 0.995 111 T CA -0.237 61.815 62.100 -0.080 0.000 0.970 111 T CB 1.863 70.712 68.868 -0.031 0.000 0.976 111 T HN 0.912 nan 8.240 nan 0.000 0.441 112 T N 3.404 117.949 114.554 -0.014 0.000 2.851 112 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 112 T C -0.283 174.442 174.700 0.042 0.000 0.977 112 T CA -0.511 61.611 62.100 0.037 0.000 1.126 112 T CB 0.416 69.301 68.868 0.028 0.000 0.916 112 T HN 0.515 nan 8.240 nan 0.000 0.529 113 L N 3.319 124.599 121.223 0.095 0.000 2.385 113 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 113 L C -0.466 176.455 176.870 0.085 0.000 0.990 113 L CA -0.172 54.692 54.840 0.040 0.000 0.821 113 L CB 2.101 44.113 42.059 -0.079 0.000 1.279 113 L HN 0.635 nan 8.230 nan 0.000 0.412 114 T N 3.983 118.582 114.554 0.075 0.000 2.792 114 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 114 T C -0.717 174.053 174.700 0.118 0.000 0.990 114 T CA -0.452 61.725 62.100 0.128 0.000 0.960 114 T CB 1.535 70.507 68.868 0.172 0.000 0.939 114 T HN 0.292 nan 8.240 nan 0.000 0.439 115 V N 2.977 122.959 119.914 0.112 0.000 2.347 115 V HA 0.770 4.890 4.120 -0.000 0.000 0.280 115 V C 0.097 176.239 176.094 0.080 0.000 1.021 115 V CA -0.426 61.922 62.300 0.079 0.000 0.847 115 V CB 1.151 33.006 31.823 0.053 0.000 0.990 115 V HN 0.946 nan 8.190 nan 0.000 0.444 116 S N 2.461 118.200 115.700 0.065 0.000 2.542 116 S HA 0.374 4.844 4.470 -0.000 0.000 0.276 116 S C 0.591 175.137 174.600 -0.091 0.000 1.148 116 S CA 0.115 58.305 58.200 -0.017 0.000 0.886 116 S CB 2.091 65.315 63.200 0.041 0.000 1.109 116 S HN 0.909 nan 8.310 nan 0.000 0.458 117 S N 2.602 118.203 115.700 -0.164 0.000 2.517 117 S HA 0.432 4.902 4.470 -0.000 0.000 0.214 117 S C 0.989 175.436 174.600 -0.255 0.000 0.991 117 S CA 0.320 58.428 58.200 -0.154 0.000 0.906 117 S CB -0.242 62.892 63.200 -0.109 0.000 0.789 117 S HN 1.328 nan 8.310 nan 0.000 0.513 118 A N 2.099 124.630 122.820 -0.481 0.000 2.616 118 A HA 0.168 4.488 4.320 -0.000 0.000 0.234 118 A C 0.247 177.536 177.584 -0.492 0.000 1.024 118 A CA 0.382 52.005 52.037 -0.688 0.000 0.758 118 A CB -0.113 18.005 19.000 -1.470 0.000 0.939 118 A HN 0.560 nan 8.150 nan 0.000 0.510 119 K N 1.302 121.563 120.400 -0.232 0.000 2.123 119 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 119 K C -0.050 176.613 176.600 0.105 0.000 0.960 119 K CA -0.375 55.894 56.287 -0.030 0.000 0.872 119 K CB 1.258 33.749 32.500 -0.014 0.000 1.079 119 K HN 0.696 nan 8.250 nan 0.000 0.440 120 T N 2.527 117.215 114.554 0.224 0.000 2.800 120 T HA -0.006 4.343 4.350 -0.000 0.000 0.283 120 T C -0.242 174.606 174.700 0.247 0.000 0.999 120 T CA 0.476 62.763 62.100 0.311 0.000 1.176 120 T CB -0.126 68.877 68.868 0.225 0.000 0.973 120 T HN 0.446 nan 8.240 nan 0.000 0.519 121 T N 6.775 121.518 114.554 0.316 0.000 2.937 121 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 121 T C -2.563 172.256 174.700 0.199 0.000 0.991 121 T CA -1.303 60.925 62.100 0.213 0.000 0.990 121 T CB 1.895 70.862 68.868 0.166 0.000 0.991 121 T HN 0.277 nan 8.240 nan 0.000 0.440 122 P HA 0.236 nan 4.420 nan 0.000 0.269 122 P C -2.637 174.651 177.300 -0.019 0.000 1.215 122 P CA -1.453 61.687 63.100 0.066 0.000 0.780 122 P CB -0.352 31.392 31.700 0.074 0.000 0.898 123 P HA 0.096 nan 4.420 nan 0.000 0.274 123 P C -0.530 176.718 177.300 -0.087 0.000 1.231 123 P CA 0.005 63.073 63.100 -0.054 0.000 0.790 123 P CB 0.438 32.042 31.700 -0.159 0.000 0.951 124 S N 0.394 116.027 115.700 -0.111 0.000 2.462 124 S HA 0.431 4.901 4.470 -0.000 0.000 0.294 124 S C -0.045 174.268 174.600 -0.479 0.000 1.144 124 S CA -0.696 57.321 58.200 -0.304 0.000 1.088 124 S CB 0.946 63.971 63.200 -0.291 0.000 1.009 124 S HN 0.205 nan 8.310 nan 0.000 0.484 125 V N 3.978 123.565 119.914 -0.544 0.000 2.448 125 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 125 V C -1.470 174.345 176.094 -0.465 0.000 1.025 125 V CA -0.603 61.460 62.300 -0.395 0.000 0.859 125 V CB 0.815 32.501 31.823 -0.228 0.000 0.988 125 V HN 0.846 nan 8.190 nan 0.000 0.431 126 Y N 5.575 125.887 120.300 0.020 0.000 2.391 126 Y HA 0.539 5.089 4.550 -0.000 0.000 0.341 126 Y C -2.270 173.660 175.900 0.049 0.000 0.965 126 Y CA -3.060 55.061 58.100 0.035 0.000 1.067 126 Y CB 2.116 40.602 38.460 0.042 0.000 1.199 126 Y HN 0.426 nan 8.280 nan 0.000 0.450 127 P HA 0.176 nan 4.420 nan 0.000 0.276 127 P C -0.869 176.537 177.300 0.177 0.000 1.230 127 P CA 0.008 63.216 63.100 0.180 0.000 0.776 127 P CB 1.293 33.098 31.700 0.174 0.000 0.888 128 L N 2.819 124.143 121.223 0.169 0.000 2.283 128 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 128 L C 0.501 177.424 176.870 0.088 0.000 1.033 128 L CA -0.588 54.329 54.840 0.128 0.000 0.848 128 L CB 1.056 43.194 42.059 0.131 0.000 1.226 128 L HN 0.400 nan 8.230 nan 0.000 0.429 129 A N 4.452 127.328 122.820 0.093 0.000 2.355 129 A HA 0.814 5.134 4.320 -0.000 0.000 0.324 129 A C -1.918 175.723 177.584 0.096 0.000 1.117 129 A CA -1.263 50.827 52.037 0.087 0.000 0.785 129 A CB 1.352 20.483 19.000 0.219 0.000 1.254 129 A HN 0.509 nan 8.150 nan 0.000 0.453 130 P HA 0.204 nan 4.420 nan 0.000 0.214 130 P C 0.765 178.138 177.300 0.121 0.000 1.162 130 P CA 1.617 64.771 63.100 0.089 0.000 0.874 130 P CB 0.191 31.945 31.700 0.089 0.000 0.784 139 M N 2.346 121.960 119.600 0.025 0.000 2.386 139 M HA 0.565 5.045 4.480 -0.000 0.000 0.293 139 M C -1.396 174.911 176.300 0.012 0.000 1.120 139 M CA -0.596 54.713 55.300 0.016 0.000 0.909 139 M CB 2.330 34.929 32.600 -0.002 0.000 1.661 139 M HN 0.104 nan 8.290 nan 0.000 0.452 140 V N 2.691 122.607 119.914 0.002 0.000 2.435 140 V HA 0.599 4.719 4.120 -0.000 0.000 0.290 140 V C -0.642 175.369 176.094 -0.139 0.000 1.030 140 V CA 0.111 62.398 62.300 -0.021 0.000 0.881 140 V CB 1.945 33.817 31.823 0.082 0.000 0.983 140 V HN 0.910 nan 8.190 nan 0.000 0.445 141 T N 8.615 123.081 114.554 -0.146 0.000 2.788 141 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 141 T C -0.620 173.934 174.700 -0.244 0.000 1.009 141 T CA -0.290 61.703 62.100 -0.179 0.000 0.949 141 T CB 0.798 69.615 68.868 -0.085 0.000 0.946 141 T HN 0.374 nan 8.240 nan 0.000 0.453 142 L N 2.824 123.821 121.223 -0.377 0.000 2.360 142 L HA 0.871 5.210 4.340 -0.000 0.000 0.271 142 L C 0.796 177.531 176.870 -0.224 0.000 1.057 142 L CA -0.090 54.513 54.840 -0.395 0.000 0.803 142 L CB 1.364 43.052 42.059 -0.617 0.000 1.207 142 L HN 0.790 nan 8.230 nan 0.000 0.445 143 G N -0.186 108.639 108.800 0.042 0.000 2.733 143 G HA2 0.594 4.553 3.960 -0.000 0.000 0.288 143 G HA3 0.594 4.553 3.960 -0.000 0.000 0.288 143 G C -1.955 173.245 174.900 0.500 0.000 1.373 143 G CA -0.356 44.910 45.100 0.276 0.000 0.895 143 G HN 0.635 nan 8.290 nan 0.000 0.479 144 c N 0.379 119.253 118.600 0.456 0.000 2.551 144 c HA 0.621 5.191 4.570 -0.000 0.000 0.332 144 c C -0.876 173.318 174.090 0.173 0.000 1.139 144 c CA -0.699 55.762 56.329 0.221 0.000 1.328 144 c CB 0.549 43.018 42.510 -0.069 0.000 1.903 144 c HN 0.745 nan 8.230 nan 0.000 0.459 145 L N 6.819 128.135 121.223 0.155 0.000 2.272 145 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 145 L C -0.401 176.544 176.870 0.125 0.000 1.045 145 L CA 0.234 55.177 54.840 0.171 0.000 0.842 145 L CB 1.035 43.232 42.059 0.230 0.000 1.224 145 L HN 0.512 nan 8.230 nan 0.000 0.430 146 V N 6.020 126.001 119.914 0.111 0.000 2.322 146 V HA 0.297 4.417 4.120 -0.000 0.000 0.258 146 V C 0.243 176.472 176.094 0.226 0.000 1.074 146 V CA -0.488 61.865 62.300 0.087 0.000 0.909 146 V CB 0.375 32.200 31.823 0.004 0.000 1.090 146 V HN 0.708 nan 8.190 nan 0.000 0.486 147 K N 3.987 124.499 120.400 0.186 0.000 2.323 147 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 147 K C 0.369 177.074 176.600 0.176 0.000 0.947 147 K CA 0.148 56.558 56.287 0.204 0.000 0.819 147 K CB 1.575 34.217 32.500 0.235 0.000 1.109 147 K HN 0.865 nan 8.250 nan 0.000 0.429 148 G N 4.141 113.012 108.800 0.118 0.000 2.520 148 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 148 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 148 G C -1.058 173.907 174.900 0.109 0.000 1.140 148 G CA 0.383 45.521 45.100 0.064 0.000 1.012 148 G HN 0.738 nan 8.290 nan 0.000 0.511 149 Y N -1.699 118.648 120.300 0.078 0.000 2.605 149 Y HA 0.901 5.451 4.550 -0.000 0.000 0.343 149 Y C -0.706 175.366 175.900 0.286 0.000 1.036 149 Y CA -2.938 55.176 58.100 0.022 0.000 1.065 149 Y CB 1.704 40.003 38.460 -0.268 0.000 1.288 149 Y HN 0.627 nan 8.280 nan 0.000 0.481 150 F N 2.949 123.086 119.950 0.312 0.000 2.669 150 F HA 0.599 5.126 4.527 -0.000 0.000 0.315 150 F C -3.029 173.040 175.800 0.449 0.000 1.109 150 F CA -1.915 56.319 58.000 0.389 0.000 1.028 150 F CB 2.259 41.378 39.000 0.198 0.000 1.287 150 F HN 0.458 nan 8.300 nan 0.000 0.452 151 P HA 0.279 nan 4.420 nan 0.000 0.297 151 P C -1.089 176.197 177.300 -0.024 0.000 1.307 151 P CA -0.233 62.480 63.100 -0.645 0.000 0.773 151 P CB 1.208 32.525 31.700 -0.638 0.000 1.265 152 E N -0.004 120.056 120.200 -0.235 0.000 2.369 152 E HA 0.299 4.649 4.350 -0.000 0.000 0.255 152 E C -1.741 174.800 176.600 -0.098 0.000 1.172 152 E CA -1.325 55.001 56.400 -0.124 0.000 0.932 152 E CB -0.455 29.053 29.700 -0.320 0.000 1.040 152 E HN 0.482 nan 8.360 nan 0.000 0.454 153 P HA 0.276 nan 4.420 nan 0.000 0.317 153 P C -0.925 176.329 177.300 -0.077 0.000 1.301 153 P CA -0.526 62.530 63.100 -0.073 0.000 0.799 153 P CB 0.858 32.510 31.700 -0.079 0.000 1.344 154 V N -4.090 115.724 119.914 -0.166 0.000 2.960 154 V HA 0.840 4.960 4.120 -0.000 0.000 0.315 154 V C -0.326 175.683 176.094 -0.142 0.000 1.087 154 V CA -0.736 61.438 62.300 -0.209 0.000 0.982 154 V CB 1.128 32.680 31.823 -0.451 0.000 1.039 154 V HN 0.780 nan 8.190 nan 0.000 0.437 155 T N -0.029 114.448 114.554 -0.128 0.000 2.833 155 T HA 0.733 5.083 4.350 -0.000 0.000 0.297 155 T C -0.675 173.951 174.700 -0.124 0.000 1.015 155 T CA -0.538 61.500 62.100 -0.103 0.000 0.963 155 T CB 0.873 69.691 68.868 -0.083 0.000 0.955 155 T HN 0.867 nan 8.240 nan 0.000 0.449 156 V N 4.662 124.504 119.914 -0.120 0.000 2.398 156 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 156 V C 0.603 176.590 176.094 -0.177 0.000 1.026 156 V CA -0.551 61.645 62.300 -0.173 0.000 0.868 156 V CB 1.238 32.972 31.823 -0.147 0.000 0.982 156 V HN 1.215 nan 8.190 nan 0.000 0.443 157 T N 0.416 114.806 114.554 -0.272 0.000 2.864 157 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 157 T C -1.550 172.929 174.700 -0.368 0.000 1.166 157 T CA -0.760 61.217 62.100 -0.205 0.000 1.007 157 T CB 1.706 70.527 68.868 -0.078 0.000 1.219 157 T HN 0.436 nan 8.240 nan 0.000 0.506 158 W N 0.887 122.165 121.300 -0.037 0.000 2.587 158 W HA 0.564 5.224 4.660 -0.000 0.000 0.324 158 W C 0.056 176.560 176.519 -0.024 0.000 1.040 158 W CA -0.365 56.961 57.345 -0.033 0.000 1.222 158 W CB 0.898 30.331 29.460 -0.045 0.000 1.381 158 W HN 0.837 nan 8.180 nan 0.000 0.483 159 N N 1.850 120.669 118.700 0.199 0.000 2.714 159 N HA -0.249 4.490 4.740 -0.000 0.000 0.252 159 N C 0.255 175.807 175.510 0.069 0.000 1.014 159 N CA 1.590 54.712 53.050 0.120 0.000 0.735 159 N CB -1.577 36.986 38.487 0.128 0.000 0.924 159 N HN 0.513 nan 8.380 nan 0.000 0.540 160 S N -2.601 113.119 115.700 0.033 0.000 3.473 160 S HA -0.169 4.301 4.470 -0.000 0.000 0.339 160 S C 1.422 176.033 174.600 0.019 0.000 1.148 160 S CA 1.807 60.012 58.200 0.009 0.000 0.969 160 S CB -1.477 61.726 63.200 0.006 0.000 0.936 160 S HN 1.595 nan 8.310 nan 0.000 0.530 161 G N -1.003 107.823 108.800 0.042 0.000 2.217 161 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.246 161 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.246 161 G C 1.038 175.964 174.900 0.044 0.000 0.990 161 G CA 1.208 46.333 45.100 0.042 0.000 0.627 161 G HN 1.562 nan 8.290 nan 0.000 0.522 162 S N -0.829 114.900 115.700 0.048 0.000 2.383 162 S HA 0.330 4.800 4.470 -0.000 0.000 0.229 162 S C 1.269 175.892 174.600 0.038 0.000 1.030 162 S CA 1.806 60.030 58.200 0.040 0.000 1.002 162 S CB 0.009 63.235 63.200 0.044 0.000 0.829 162 S HN 1.263 nan 8.310 nan 0.000 0.467 163 L N 2.177 123.437 121.223 0.061 0.000 2.297 163 L HA 0.528 4.868 4.340 -0.000 0.000 0.277 163 L C 0.752 177.638 176.870 0.027 0.000 1.040 163 L CA 0.121 54.982 54.840 0.034 0.000 0.867 163 L CB 1.109 43.193 42.059 0.042 0.000 1.244 163 L HN 0.159 nan 8.230 nan 0.000 0.433 164 S N 0.400 116.094 115.700 -0.010 0.000 2.666 164 S HA 0.269 4.739 4.470 -0.000 0.000 0.239 164 S C 0.283 174.840 174.600 -0.072 0.000 1.031 164 S CA -0.207 57.981 58.200 -0.021 0.000 1.015 164 S CB 0.066 63.262 63.200 -0.006 0.000 0.981 164 S HN 0.490 nan 8.310 nan 0.000 0.547 165 S N 1.391 117.039 115.700 -0.087 0.000 2.537 165 S HA 0.624 5.093 4.470 -0.000 0.000 0.275 165 S C 1.008 175.504 174.600 -0.174 0.000 1.272 165 S CA -0.123 58.011 58.200 -0.110 0.000 1.050 165 S CB 0.749 63.903 63.200 -0.077 0.000 0.961 165 S HN 1.301 nan 8.310 nan 0.000 0.496 166 G N 1.207 109.878 108.800 -0.215 0.000 2.305 166 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.287 166 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.287 166 G C -0.204 174.426 174.900 -0.449 0.000 1.036 166 G CA -0.008 44.912 45.100 -0.300 0.000 0.887 166 G HN 0.752 nan 8.290 nan 0.000 0.505 167 V N 0.832 120.449 119.914 -0.496 0.000 2.384 167 V HA 0.512 4.631 4.120 -0.000 0.000 0.287 167 V C -0.009 175.773 176.094 -0.519 0.000 1.020 167 V CA -0.808 61.239 62.300 -0.421 0.000 0.850 167 V CB 1.376 33.083 31.823 -0.194 0.000 0.987 167 V HN 0.469 nan 8.190 nan 0.000 0.436 168 H N 1.744 120.720 119.070 -0.157 0.000 2.539 168 H HA 0.558 5.113 4.556 -0.000 0.000 0.332 168 H C -0.188 174.899 175.328 -0.402 0.000 1.031 168 H CA -0.433 55.411 56.048 -0.339 0.000 1.206 168 H CB 1.391 30.864 29.762 -0.482 0.000 1.446 168 H HN 0.567 nan 8.280 nan 0.000 0.496 169 T N 4.532 118.939 114.554 -0.245 0.000 2.756 169 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 169 T C -0.305 174.278 174.700 -0.195 0.000 0.985 169 T CA -0.663 61.371 62.100 -0.109 0.000 0.955 169 T CB 0.127 68.999 68.868 0.005 0.000 0.930 169 T HN 0.240 nan 8.240 nan 0.000 0.451 170 F N 3.650 123.673 119.950 0.121 0.000 2.377 170 F HA 0.450 4.977 4.527 -0.000 0.000 0.328 170 F C -1.605 174.251 175.800 0.092 0.000 1.094 170 F CA -2.654 55.405 58.000 0.099 0.000 1.093 170 F CB 0.335 39.389 39.000 0.090 0.000 1.214 170 F HN 0.313 nan 8.300 nan 0.000 0.518 171 P HA 0.110 nan 4.420 nan 0.000 0.268 171 P C -0.815 176.604 177.300 0.197 0.000 1.204 171 P CA -0.202 63.008 63.100 0.184 0.000 0.768 171 P CB 0.485 32.279 31.700 0.157 0.000 0.842 172 A N 3.506 126.434 122.820 0.181 0.000 2.445 172 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 172 A C 0.642 178.356 177.584 0.215 0.000 1.075 172 A CA -0.254 51.911 52.037 0.213 0.000 0.777 172 A CB -0.062 19.072 19.000 0.223 0.000 1.013 172 A HN 0.479 nan 8.150 nan 0.000 0.493 173 V N -0.123 119.909 119.914 0.195 0.000 3.229 173 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 173 V C -0.424 175.747 176.094 0.128 0.000 1.206 173 V CA -1.019 61.373 62.300 0.153 0.000 1.051 173 V CB 1.479 33.357 31.823 0.091 0.000 1.183 173 V HN 0.830 nan 8.190 nan 0.000 0.466 174 L N 1.506 122.749 121.223 0.033 0.000 2.353 174 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 174 L C -0.393 176.428 176.870 -0.081 0.000 1.003 174 L CA 0.139 54.916 54.840 -0.106 0.000 0.862 174 L CB 0.963 42.935 42.059 -0.144 0.000 1.221 174 L HN 0.841 nan 8.230 nan 0.000 0.430 175 Q N 3.142 122.888 119.800 -0.090 0.000 2.333 175 Q HA 0.499 4.839 4.340 -0.000 0.000 0.265 175 Q C 0.042 175.995 176.000 -0.079 0.000 0.989 175 Q CA -0.645 55.124 55.803 -0.058 0.000 0.842 175 Q CB 1.558 30.282 28.738 -0.024 0.000 1.262 175 Q HN 0.656 nan 8.270 nan 0.000 0.451 176 S N 3.467 119.127 115.700 -0.068 0.000 3.572 176 S HA -0.163 4.306 4.470 -0.000 0.000 0.394 176 S C -0.158 174.380 174.600 -0.104 0.000 0.923 176 S CA 0.804 58.963 58.200 -0.069 0.000 1.291 176 S CB -1.203 61.969 63.200 -0.047 0.000 0.914 176 S HN 0.996 nan 8.310 nan 0.000 0.545 177 D N -1.879 118.443 120.400 -0.130 0.000 3.061 177 D HA -0.236 4.403 4.640 -0.000 0.000 0.220 177 D C 0.128 176.285 176.300 -0.238 0.000 1.184 177 D CA 1.723 55.614 54.000 -0.183 0.000 0.922 177 D CB -1.071 39.625 40.800 -0.172 0.000 1.119 177 D HN 0.637 nan 8.370 nan 0.000 0.400 178 L N -0.996 120.098 121.223 -0.215 0.000 2.323 178 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 178 L C 0.165 176.831 176.870 -0.340 0.000 1.012 178 L CA -1.186 53.524 54.840 -0.217 0.000 0.820 178 L CB 1.204 43.206 42.059 -0.095 0.000 1.334 178 L HN -0.211 nan 8.230 nan 0.000 0.427 179 Y N -0.227 119.872 120.300 -0.334 0.000 2.299 179 Y HA 0.422 4.971 4.550 -0.000 0.000 0.326 179 Y C 0.250 175.786 175.900 -0.608 0.000 1.164 179 Y CA -0.046 57.679 58.100 -0.624 0.000 1.234 179 Y CB 1.734 39.462 38.460 -1.220 0.000 1.219 179 Y HN 0.384 nan 8.280 nan 0.000 0.497 180 T N 4.910 119.430 114.554 -0.057 0.000 2.952 180 T HA 0.587 4.937 4.350 -0.000 0.000 0.305 180 T C -1.497 173.330 174.700 0.212 0.000 1.064 180 T CA -0.739 61.426 62.100 0.108 0.000 1.008 180 T CB 1.161 70.080 68.868 0.086 0.000 1.078 180 T HN 0.603 nan 8.240 nan 0.000 0.459 181 L N 1.802 123.203 121.223 0.296 0.000 2.469 181 L HA 0.935 5.275 4.340 -0.000 0.000 0.256 181 L C -1.148 175.859 176.870 0.229 0.000 1.006 181 L CA -0.593 54.406 54.840 0.265 0.000 0.832 181 L CB 2.206 44.447 42.059 0.302 0.000 1.421 181 L HN 0.769 nan 8.230 nan 0.000 0.410 182 S N 1.341 117.188 115.700 0.246 0.000 2.599 182 S HA 0.827 5.297 4.470 -0.000 0.000 0.287 182 S C -0.876 173.957 174.600 0.388 0.000 1.105 182 S CA -0.570 57.786 58.200 0.260 0.000 0.899 182 S CB 1.822 65.145 63.200 0.205 0.000 1.100 182 S HN 0.860 nan 8.310 nan 0.000 0.482 183 S N 0.533 116.461 115.700 0.381 0.000 2.549 183 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 183 S C -1.086 173.861 174.600 0.579 0.000 1.109 183 S CA -0.343 58.128 58.200 0.452 0.000 0.905 183 S CB 1.369 64.794 63.200 0.374 0.000 1.081 183 S HN 1.607 nan 8.310 nan 0.000 0.477 184 S N 1.730 117.682 115.700 0.420 0.000 2.546 184 S HA 0.792 5.262 4.470 -0.000 0.000 0.274 184 S C -1.054 173.355 174.600 -0.317 0.000 1.121 184 S CA -0.714 57.557 58.200 0.119 0.000 0.887 184 S CB 1.282 64.591 63.200 0.182 0.000 1.094 184 S HN 1.246 nan 8.310 nan 0.000 0.474 185 V N 1.445 120.861 119.914 -0.831 0.000 2.680 185 V HA 0.835 4.954 4.120 -0.000 0.000 0.309 185 V C -1.050 174.726 176.094 -0.529 0.000 1.052 185 V CA -0.110 61.678 62.300 -0.854 0.000 0.908 185 V CB 2.111 33.118 31.823 -1.359 0.000 1.001 185 V HN 1.106 nan 8.190 nan 0.000 0.431 186 T N 6.189 120.534 114.554 -0.348 0.000 2.786 186 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 186 T C -0.487 174.101 174.700 -0.185 0.000 0.992 186 T CA -0.315 61.651 62.100 -0.223 0.000 0.954 186 T CB 1.160 69.958 68.868 -0.117 0.000 0.934 186 T HN 1.090 nan 8.240 nan 0.000 0.440 187 V N 1.719 121.535 119.914 -0.163 0.000 3.074 187 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 187 V C -2.959 173.114 176.094 -0.034 0.000 1.117 187 V CA -3.439 58.802 62.300 -0.098 0.000 1.014 187 V CB 1.503 33.266 31.823 -0.100 0.000 1.057 187 V HN 0.437 nan 8.190 nan 0.000 0.438 188 P HA 0.298 nan 4.420 nan 0.000 0.268 188 P C 0.915 178.257 177.300 0.069 0.000 1.208 188 P CA 0.863 63.979 63.100 0.027 0.000 0.777 188 P CB 0.643 32.359 31.700 0.027 0.000 0.875 189 S N 1.277 117.020 115.700 0.071 0.000 2.423 189 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 189 S C 1.781 176.441 174.600 0.100 0.000 1.014 189 S CA 1.923 60.187 58.200 0.106 0.000 0.965 189 S CB -1.190 62.057 63.200 0.077 0.000 0.785 189 S HN 0.527 nan 8.310 nan 0.000 0.495 190 S N -0.468 115.273 115.700 0.069 0.000 2.453 190 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 190 S C 1.760 176.401 174.600 0.068 0.000 1.005 190 S CA 1.442 59.673 58.200 0.053 0.000 0.949 190 S CB -0.716 62.505 63.200 0.035 0.000 0.774 190 S HN 0.474 nan 8.310 nan 0.000 0.510 191 T N -0.369 114.245 114.554 0.101 0.000 3.081 191 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 191 T C -0.656 174.178 174.700 0.224 0.000 1.100 191 T CA -0.126 62.048 62.100 0.122 0.000 1.038 191 T CB -0.183 68.743 68.868 0.096 0.000 0.962 191 T HN 0.650 nan 8.240 nan 0.000 0.516 192 W N 0.492 121.792 121.300 0.001 0.000 3.800 192 W HA 0.394 5.054 4.660 -0.000 0.000 0.299 192 W C -2.642 173.882 176.519 0.008 0.000 1.231 192 W CA -1.575 55.775 57.345 0.007 0.000 1.232 192 W CB 1.034 30.497 29.460 0.005 0.000 1.291 192 W HN -0.173 nan 8.180 nan 0.000 0.514 193 P HA -0.242 nan 4.420 nan 0.000 0.215 193 P C 1.849 178.911 177.300 -0.396 0.000 1.157 193 P CA 2.785 65.249 63.100 -1.060 0.000 0.868 193 P CB -0.033 31.216 31.700 -0.751 0.000 0.788 194 S N -0.265 115.319 115.700 -0.193 0.000 2.456 194 S HA -0.353 4.117 4.470 -0.000 0.000 0.359 194 S C 0.969 175.561 174.600 -0.015 0.000 1.227 194 S CA 2.331 60.491 58.200 -0.066 0.000 1.598 194 S CB -1.567 61.625 63.200 -0.013 0.000 1.444 194 S HN 0.452 nan 8.310 nan 0.000 0.483 195 E N 0.522 120.756 120.200 0.057 0.000 2.202 195 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 195 E C -0.215 176.497 176.600 0.187 0.000 0.951 195 E CA -0.064 56.394 56.400 0.097 0.000 0.813 195 E CB 1.079 nan 29.700 nan 0.000 1.151 195 E HN 0.524 nan 8.360 nan 0.000 0.398 196 T N 1.444 116.095 114.554 0.161 0.000 2.834 196 T HA 0.380 4.730 4.350 -0.000 0.000 0.298 196 T C -0.029 174.818 174.700 0.244 0.000 0.966 196 T CA -0.084 62.144 62.100 0.213 0.000 1.141 196 T CB 0.169 69.119 68.868 0.137 0.000 0.905 196 T HN 0.430 nan 8.240 nan 0.000 0.535 197 V N 5.192 125.297 119.914 0.319 0.000 2.313 197 V HA 0.401 4.521 4.120 -0.000 0.000 0.278 197 V C 0.576 176.834 176.094 0.274 0.000 1.017 197 V CA -1.019 61.429 62.300 0.247 0.000 0.823 197 V CB 0.950 32.829 31.823 0.093 0.000 1.010 197 V HN 1.061 nan 8.190 nan 0.000 0.443 198 T N 0.883 115.576 114.554 0.231 0.000 2.859 198 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 198 T C -0.294 174.432 174.700 0.042 0.000 1.005 198 T CA -0.653 61.529 62.100 0.136 0.000 1.025 198 T CB 1.586 70.497 68.868 0.072 0.000 0.977 198 T HN 0.684 nan 8.240 nan 0.000 0.458 199 c N 3.742 122.247 118.600 -0.159 0.000 2.298 199 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 199 c C -0.349 173.510 174.090 -0.384 0.000 1.284 199 c CA -0.632 55.352 56.329 -0.574 0.000 1.577 199 c CB -1.196 40.887 42.510 -0.711 0.000 2.249 199 c HN 1.005 nan 8.230 nan 0.000 0.497 200 N N 3.296 121.751 118.700 -0.409 0.000 2.400 200 N HA 0.695 5.435 4.740 -0.000 0.000 0.288 200 N C -1.412 173.946 175.510 -0.253 0.000 1.024 200 N CA -0.462 52.438 53.050 -0.250 0.000 0.894 200 N CB 1.925 40.303 38.487 -0.181 0.000 1.173 200 N HN 0.510 nan 8.380 nan 0.000 0.487 201 V N 1.353 121.153 119.914 -0.190 0.000 2.532 201 V HA 0.647 4.767 4.120 -0.000 0.000 0.294 201 V C -0.823 175.195 176.094 -0.127 0.000 1.036 201 V CA -0.802 61.390 62.300 -0.180 0.000 0.876 201 V CB 1.451 33.153 31.823 -0.201 0.000 1.012 201 V HN 0.777 nan 8.190 nan 0.000 0.432 202 A N 3.129 125.881 122.820 -0.113 0.000 2.303 202 A HA 0.687 5.007 4.320 -0.000 0.000 0.320 202 A C -0.521 177.036 177.584 -0.044 0.000 1.192 202 A CA -0.436 51.557 52.037 -0.073 0.000 0.821 202 A CB 0.504 19.459 19.000 -0.075 0.000 1.188 202 A HN 0.968 nan 8.150 nan 0.000 0.492 203 H N 4.865 123.848 119.070 -0.145 0.000 2.697 203 H HA 0.265 4.821 4.556 -0.000 0.000 0.270 203 H C -2.137 173.136 175.328 -0.091 0.000 1.188 203 H CA -1.963 53.996 56.048 -0.149 0.000 1.322 203 H CB 1.350 31.025 29.762 -0.144 0.000 1.405 203 H HN 0.398 nan 8.280 nan 0.000 0.502 204 P HA -0.193 nan 4.420 nan 0.000 0.216 204 P C 1.408 178.536 177.300 -0.287 0.000 1.153 204 P CA 1.807 64.773 63.100 -0.223 0.000 0.858 204 P CB 0.263 31.857 31.700 -0.178 0.000 0.789 205 A N 0.298 122.812 122.820 -0.509 0.000 1.849 205 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 205 A C 2.339 179.800 177.584 -0.204 0.000 1.202 205 A CA 3.013 54.815 52.037 -0.392 0.000 0.629 205 A CB -1.725 16.981 19.000 -0.490 0.000 0.834 205 A HN 0.366 nan 8.150 nan 0.000 0.447 206 S N -1.332 114.273 115.700 -0.158 0.000 2.561 206 S HA 0.165 4.635 4.470 -0.000 0.000 0.225 206 S C 0.800 175.414 174.600 0.023 0.000 0.977 206 S CA 1.032 59.273 58.200 0.067 0.000 0.926 206 S CB -0.460 62.906 63.200 0.277 0.000 0.769 206 S HN 1.591 nan 8.310 nan 0.000 0.533 207 S N 1.357 117.030 115.700 -0.046 0.000 3.608 207 S HA -0.153 4.317 4.470 -0.000 0.000 0.382 207 S C 0.157 174.755 174.600 -0.005 0.000 0.945 207 S CA 0.720 58.898 58.200 -0.038 0.000 1.256 207 S CB -2.125 61.055 63.200 -0.034 0.000 0.913 207 S HN 1.284 nan 8.310 nan 0.000 0.518 208 T N -0.882 113.682 114.554 0.017 0.000 2.930 208 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 208 T C -0.936 173.760 174.700 -0.006 0.000 1.052 208 T CA -0.580 61.528 62.100 0.013 0.000 1.017 208 T CB 1.961 70.846 68.868 0.028 0.000 1.137 208 T HN 0.647 nan 8.240 nan 0.000 0.511 209 K N 1.151 121.536 120.400 -0.024 0.000 2.656 209 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 209 K C -1.238 175.331 176.600 -0.052 0.000 1.002 209 K CA -0.600 55.660 56.287 -0.044 0.000 0.880 209 K CB 1.317 33.792 32.500 -0.043 0.000 1.232 209 K HN 0.973 nan 8.250 nan 0.000 0.456 210 V N -0.240 119.630 119.914 -0.072 0.000 3.046 210 V HA 0.853 4.973 4.120 -0.000 0.000 0.316 210 V C -1.587 174.451 176.094 -0.093 0.000 1.104 210 V CA -0.628 61.627 62.300 -0.075 0.000 1.006 210 V CB 2.177 33.950 31.823 -0.083 0.000 1.058 210 V HN 0.818 nan 8.190 nan 0.000 0.440 211 D N 0.361 120.713 120.400 -0.079 0.000 2.479 211 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 211 D C -0.941 175.324 176.300 -0.059 0.000 1.336 211 D CA -0.496 53.452 54.000 -0.087 0.000 0.967 211 D CB 1.552 42.311 40.800 -0.069 0.000 1.275 211 D HN 0.494 nan 8.370 nan 0.000 0.577 212 K N 1.309 121.664 120.400 -0.075 0.000 2.285 212 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 212 K C 0.117 176.736 176.600 0.032 0.000 1.072 212 K CA -0.506 55.770 56.287 -0.018 0.000 0.913 212 K CB 1.045 33.536 32.500 -0.016 0.000 1.067 212 K HN 0.231 nan 8.250 nan 0.000 0.479 213 K N 3.838 124.281 120.400 0.073 0.000 2.382 213 K HA 0.119 4.438 4.320 -0.000 0.000 0.275 213 K C -0.317 176.392 176.600 0.181 0.000 1.009 213 K CA -0.313 56.053 56.287 0.133 0.000 0.970 213 K CB 0.492 33.065 32.500 0.122 0.000 0.934 213 K HN 0.458 nan 8.250 nan 0.000 0.479 214 I N 5.032 125.761 120.570 0.264 0.000 2.304 214 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 214 I C 0.203 176.616 176.117 0.494 0.000 1.018 214 I CA -0.437 61.052 61.300 0.315 0.000 1.260 214 I CB 0.801 38.937 38.000 0.226 0.000 1.390 214 I HN 0.294 nan 8.210 nan 0.000 0.475 215 V N 9.098 129.244 119.914 0.386 0.000 2.815 215 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 215 V C -2.177 174.112 176.094 0.325 0.000 1.064 215 V CA -2.122 60.359 62.300 0.300 0.000 0.952 215 V CB 2.514 34.431 31.823 0.157 0.000 1.020 215 V HN 0.539 nan 8.190 nan 0.000 0.439 216 P HA 0.224 nan 4.420 nan 0.000 0.269 216 P C -0.339 177.029 177.300 0.114 0.000 1.215 216 P CA -0.175 62.994 63.100 0.116 0.000 0.780 216 P CB 0.315 31.974 31.700 -0.067 0.000 0.898 217 R N 1.185 121.757 120.500 0.120 0.000 3.073 217 R HA 0.313 4.652 4.340 -0.000 0.000 0.290 217 R C 0.653 176.987 176.300 0.056 0.000 1.130 217 R CA 0.601 56.755 56.100 0.089 0.000 1.186 217 R CB -0.770 29.580 30.300 0.084 0.000 1.166 217 R HN 0.647 nan 8.270 nan 0.000 0.563 218 D N -1.843 118.584 120.400 0.046 0.000 2.666 218 D HA 0.735 5.375 4.640 -0.000 0.000 0.252 218 D C 0.186 176.500 176.300 0.024 0.000 1.143 218 D CA 0.232 54.252 54.000 0.032 0.000 1.096 218 D CB 1.172 41.990 40.800 0.030 0.000 1.260 218 D HN 0.909 nan 8.370 nan 0.000 0.633 219 C N -2.071 117.239 119.300 0.017 0.000 2.969 219 C HA 0.896 5.355 4.460 -0.000 0.000 0.338 219 C C 0.655 175.651 174.990 0.010 0.000 1.217 219 C CA 0.173 59.198 59.018 0.013 0.000 1.146 219 C CB 0.821 28.569 27.740 0.012 0.000 1.366 219 C HN 2.628 nan 8.230 nan 0.000 0.488 220 G N 0.000 108.804 108.800 0.007 0.000 5.446 220 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 220 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 220 G CA 0.000 45.104 45.100 0.006 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925