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 2q6w_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLELRK SEcHFFNGTE RVRYLDRYFH NQEEFLRFDS DVGEYRAVTE DATA SEQUENCE LGRPVAESWN SQKDLLEQKR GRVDNYcRHN YGVGESFTVQ RRVHPQVTVY DATA SEQUENCE PAKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS ALTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.028 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 3 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 4 R N 3.029 123.517 120.500 -0.020 0.000 2.566 4 R HA 0.185 4.525 4.340 0.000 0.000 0.273 4 R C -2.354 173.899 176.300 -0.079 0.000 0.981 4 R CA -0.495 55.592 56.100 -0.022 0.000 1.091 4 R CB -0.300 30.002 30.300 0.004 0.000 0.924 4 R HN 0.286 nan 8.270 nan 0.000 0.411 5 P HA 0.060 nan 4.420 nan 0.000 0.269 5 P C -0.658 176.331 177.300 -0.519 0.000 1.209 5 P CA -0.063 62.849 63.100 -0.314 0.000 0.776 5 P CB 0.714 32.219 31.700 -0.324 0.000 0.876 6 R N 1.448 121.596 120.500 -0.586 0.000 2.532 6 R HA 0.633 4.973 4.340 0.000 0.000 0.295 6 R C -0.758 175.076 176.300 -0.777 0.000 0.968 6 R CA -0.331 55.463 56.100 -0.511 0.000 0.916 6 R CB 0.477 30.643 30.300 -0.223 0.000 1.124 6 R HN 0.357 nan 8.270 nan 0.000 0.463 7 F N 3.243 123.200 119.950 0.012 0.000 2.518 7 F HA 0.510 5.037 4.527 -0.000 0.000 0.323 7 F C -0.793 175.011 175.800 0.007 0.000 1.129 7 F CA -1.007 56.998 58.000 0.009 0.000 0.920 7 F CB 1.557 40.618 39.000 0.103 0.000 1.160 7 F HN 0.163 nan 8.300 nan 0.000 0.440 8 L N 2.790 124.067 121.223 0.089 0.000 2.409 8 L HA 0.665 5.005 4.340 0.000 0.000 0.272 8 L C -1.087 175.857 176.870 0.122 0.000 0.980 8 L CA -0.477 54.409 54.840 0.077 0.000 0.826 8 L CB 1.720 43.783 42.059 0.007 0.000 1.268 8 L HN 0.501 nan 8.230 nan 0.000 0.407 9 E N 3.649 123.980 120.200 0.219 0.000 2.113 9 E HA 0.527 4.877 4.350 0.000 0.000 0.273 9 E C -1.596 175.148 176.600 0.240 0.000 0.924 9 E CA -0.312 56.280 56.400 0.320 0.000 0.764 9 E CB 1.297 31.190 29.700 0.321 0.000 1.104 9 E HN 0.557 nan 8.360 nan 0.000 0.406 10 L N 3.894 125.285 121.223 0.281 0.000 2.346 10 L HA 0.637 4.977 4.340 0.000 0.000 0.276 10 L C -1.125 175.900 176.870 0.258 0.000 1.006 10 L CA -0.433 54.520 54.840 0.189 0.000 0.817 10 L CB 1.502 43.583 42.059 0.036 0.000 1.272 10 L HN 0.504 nan 8.230 nan 0.000 0.421 11 R N 3.674 124.242 120.500 0.113 0.000 2.575 11 R HA 0.540 4.880 4.340 0.000 0.000 0.293 11 R C -1.321 174.998 176.300 0.031 0.000 0.983 11 R CA -0.720 55.375 56.100 -0.007 0.000 0.887 11 R CB 1.425 31.602 30.300 -0.205 0.000 1.184 11 R HN 0.725 nan 8.270 nan 0.000 0.445 12 K N 2.086 122.542 120.400 0.093 0.000 2.483 12 K HA 0.296 4.616 4.320 0.000 0.000 0.256 12 K C -1.072 175.572 176.600 0.073 0.000 0.961 12 K CA -0.511 55.837 56.287 0.102 0.000 0.873 12 K CB 2.149 34.750 32.500 0.168 0.000 1.107 12 K HN 0.473 nan 8.250 nan 0.000 0.432 13 S N 2.828 118.589 115.700 0.102 0.000 2.430 13 S HA 0.201 4.671 4.470 0.000 0.000 0.289 13 S C -0.420 174.325 174.600 0.242 0.000 1.143 13 S CA -0.825 57.476 58.200 0.170 0.000 1.067 13 S CB 0.809 64.196 63.200 0.313 0.000 0.964 13 S HN 0.445 nan 8.310 nan 0.000 0.485 14 E N 1.305 121.600 120.200 0.159 0.000 2.183 14 E HA 0.439 4.789 4.350 0.000 0.000 0.271 14 E C -1.187 175.486 176.600 0.121 0.000 0.919 14 E CA -0.679 55.782 56.400 0.103 0.000 0.781 14 E CB 1.536 31.349 29.700 0.190 0.000 1.140 14 E HN 0.506 nan 8.360 nan 0.000 0.402 15 c N 3.088 121.639 118.600 -0.081 0.000 2.344 15 c HA 0.331 4.901 4.570 0.000 0.000 0.326 15 c C -0.431 173.282 174.090 -0.628 0.000 1.201 15 c CA -0.730 55.477 56.329 -0.204 0.000 1.410 15 c CB -0.113 42.349 42.510 -0.082 0.000 2.070 15 c HN 0.669 nan 8.230 nan 0.000 0.445 16 H N 2.397 121.207 119.070 -0.433 0.000 2.476 16 H HA 0.453 5.009 4.556 0.000 0.000 0.328 16 H C -1.039 173.927 175.328 -0.603 0.000 1.073 16 H CA -0.090 55.732 56.048 -0.377 0.000 1.229 16 H CB 1.292 31.012 29.762 -0.070 0.000 1.432 16 H HN 0.481 nan 8.280 nan 0.000 0.477 17 F N 2.855 122.731 119.950 -0.123 0.000 2.482 17 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 17 F C -0.463 175.163 175.800 -0.290 0.000 1.115 17 F CA -0.682 57.277 58.000 -0.067 0.000 0.955 17 F CB 1.090 40.125 39.000 0.059 0.000 1.136 17 F HN 0.341 nan 8.300 nan 0.000 0.452 18 F N 1.811 121.885 119.950 0.206 0.000 2.547 18 F HA 0.351 4.878 4.527 0.000 0.000 0.316 18 F C 0.139 175.997 175.800 0.097 0.000 1.121 18 F CA -1.352 56.724 58.000 0.128 0.000 0.911 18 F CB 1.658 40.703 39.000 0.075 0.000 1.179 18 F HN 0.534 nan 8.300 nan 0.000 0.443 19 N N 2.543 121.379 118.700 0.228 0.000 2.699 19 N HA -0.140 4.600 4.740 0.000 0.000 0.257 19 N C 0.478 176.042 175.510 0.090 0.000 1.077 19 N CA 1.199 54.333 53.050 0.141 0.000 0.702 19 N CB -0.763 37.801 38.487 0.129 0.000 0.886 19 N HN 1.259 nan 8.380 nan 0.000 0.549 20 G N 0.371 109.219 108.800 0.080 0.000 2.675 20 G HA2 -0.368 3.592 3.960 0.000 0.000 0.312 20 G HA3 -0.368 3.592 3.960 0.000 0.000 0.312 20 G C 0.752 175.567 174.900 -0.143 0.000 1.186 20 G CA 1.125 46.224 45.100 -0.001 0.000 0.965 20 G HN 0.985 nan 8.290 nan 0.000 0.548 21 T N 0.813 115.258 114.554 -0.182 0.000 3.087 21 T HA 0.296 4.646 4.350 0.000 0.000 0.283 21 T C 1.618 176.318 174.700 -0.000 0.000 0.956 21 T CA 0.917 62.908 62.100 -0.182 0.000 0.894 21 T CB 0.183 68.742 68.868 -0.516 0.000 1.160 21 T HN 0.395 nan 8.240 nan 0.000 0.532 22 E N 2.116 122.336 120.200 0.033 0.000 2.038 22 E HA -0.032 4.318 4.350 0.000 0.000 0.195 22 E C 0.673 177.321 176.600 0.081 0.000 1.000 22 E CA 1.215 57.647 56.400 0.053 0.000 0.803 22 E CB 0.071 29.802 29.700 0.053 0.000 0.750 22 E HN 0.504 nan 8.360 nan 0.000 0.448 23 R N 0.136 120.722 120.500 0.143 0.000 2.387 23 R HA 0.525 4.865 4.340 0.000 0.000 0.314 23 R C -0.858 175.590 176.300 0.246 0.000 0.958 23 R CA -0.408 55.776 56.100 0.139 0.000 0.846 23 R CB 2.244 32.568 30.300 0.039 0.000 1.147 23 R HN -0.195 nan 8.270 nan 0.000 0.447 24 V N 3.243 123.249 119.914 0.154 0.000 2.487 24 V HA 0.438 4.558 4.120 0.000 0.000 0.298 24 V C -0.237 175.928 176.094 0.119 0.000 1.028 24 V CA -0.828 61.525 62.300 0.088 0.000 0.860 24 V CB 1.745 33.594 31.823 0.045 0.000 0.991 24 V HN 0.648 nan 8.190 nan 0.000 0.427 25 R N 3.595 124.195 120.500 0.166 0.000 2.295 25 R HA 0.472 4.812 4.340 0.000 0.000 0.324 25 R C -1.571 174.878 176.300 0.249 0.000 0.968 25 R CA -0.530 55.681 56.100 0.185 0.000 0.837 25 R CB 1.032 31.434 30.300 0.171 0.000 1.133 25 R HN 0.722 nan 8.270 nan 0.000 0.450 26 Y N 5.145 125.526 120.300 0.135 0.000 2.360 26 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 26 Y C -1.685 174.350 175.900 0.225 0.000 1.039 26 Y CA -1.030 57.186 58.100 0.194 0.000 1.109 26 Y CB 1.106 39.693 38.460 0.212 0.000 1.201 26 Y HN 0.473 nan 8.280 nan 0.000 0.458 27 L N 6.051 126.961 121.223 -0.521 0.000 2.409 27 L HA 0.349 4.689 4.340 0.000 0.000 0.272 27 L C -1.327 175.215 176.870 -0.546 0.000 0.980 27 L CA -0.673 53.933 54.840 -0.390 0.000 0.826 27 L CB 1.692 43.709 42.059 -0.070 0.000 1.268 27 L HN 0.715 nan 8.230 nan 0.000 0.407 28 D N 3.502 123.686 120.400 -0.359 0.000 2.344 28 D HA 0.519 5.159 4.640 0.000 0.000 0.239 28 D C -0.674 175.677 176.300 0.085 0.000 1.064 28 D CA -0.313 53.637 54.000 -0.083 0.000 0.829 28 D CB 1.076 41.949 40.800 0.121 0.000 1.129 28 D HN 0.356 nan 8.370 nan 0.000 0.506 29 R N 3.295 123.769 120.500 -0.045 0.000 2.561 29 R HA 0.421 4.761 4.340 0.000 0.000 0.297 29 R C -1.119 174.977 176.300 -0.340 0.000 0.969 29 R CA -0.808 55.211 56.100 -0.135 0.000 0.879 29 R CB 1.715 32.004 30.300 -0.018 0.000 1.178 29 R HN 0.383 nan 8.270 nan 0.000 0.445 30 Y N 2.434 122.408 120.300 -0.544 0.000 2.341 30 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 30 Y C -0.696 174.636 175.900 -0.946 0.000 0.965 30 Y CA -0.593 57.151 58.100 -0.594 0.000 1.108 30 Y CB 1.361 39.271 38.460 -0.916 0.000 1.180 30 Y HN 0.407 nan 8.280 nan 0.000 0.458 31 F N 2.128 122.084 119.950 0.010 0.000 2.540 31 F HA 0.339 4.866 4.527 0.000 0.000 0.317 31 F C -0.268 175.870 175.800 0.563 0.000 1.104 31 F CA -1.004 57.147 58.000 0.252 0.000 0.913 31 F CB 1.576 40.658 39.000 0.137 0.000 1.170 31 F HN 0.447 nan 8.300 nan 0.000 0.450 32 H N 4.657 124.168 119.070 0.735 0.000 2.511 32 H HA 0.365 4.921 4.556 -0.000 0.000 0.328 32 H C -0.031 175.492 175.328 0.325 0.000 1.044 32 H CA -0.263 56.053 56.048 0.448 0.000 1.212 32 H CB 0.718 30.591 29.762 0.186 0.000 1.428 32 H HN 0.816 nan 8.280 nan 0.000 0.483 33 N N 2.859 121.405 118.700 -0.256 0.000 1.222 33 N HA -0.306 4.434 4.740 0.000 0.000 0.134 33 N C 0.591 176.132 175.510 0.051 0.000 0.787 33 N CA 1.576 54.541 53.050 -0.142 0.000 0.929 33 N CB -0.643 37.715 38.487 -0.215 0.000 1.170 33 N HN 0.769 nan 8.380 nan 0.000 0.541 34 Q N 2.093 121.938 119.800 0.076 0.000 2.280 34 Q HA 0.301 4.641 4.340 0.000 0.000 0.202 34 Q C 0.011 176.164 176.000 0.254 0.000 0.903 34 Q CA 0.698 56.576 55.803 0.126 0.000 0.948 34 Q CB 0.145 28.925 28.738 0.069 0.000 1.058 34 Q HN 0.583 nan 8.270 nan 0.000 0.493 35 E N 1.557 121.950 120.200 0.322 0.000 2.165 35 E HA 0.217 4.567 4.350 0.000 0.000 0.266 35 E C -1.193 175.647 176.600 0.400 0.000 0.889 35 E CA -0.603 55.995 56.400 0.329 0.000 0.756 35 E CB 1.226 31.079 29.700 0.256 0.000 1.131 35 E HN 0.242 nan 8.360 nan 0.000 0.411 36 E N 1.578 121.903 120.200 0.208 0.000 2.290 36 E HA 0.357 4.707 4.350 0.000 0.000 0.277 36 E C -0.118 176.454 176.600 -0.046 0.000 1.035 36 E CA -0.100 56.105 56.400 -0.325 0.000 0.873 36 E CB 0.174 29.544 29.700 -0.550 0.000 1.029 36 E HN 0.701 nan 8.360 nan 0.000 0.419 37 F N 3.891 123.769 119.950 -0.121 0.000 2.784 37 F HA 0.421 4.948 4.527 -0.000 0.000 0.323 37 F C -0.529 175.241 175.800 -0.050 0.000 1.085 37 F CA -0.602 57.370 58.000 -0.047 0.000 1.196 37 F CB 0.635 39.632 39.000 -0.004 0.000 1.053 37 F HN 0.242 nan 8.300 nan 0.000 0.578 38 L N 1.598 122.585 121.223 -0.392 0.000 2.506 38 L HA 0.601 4.941 4.340 0.000 0.000 0.257 38 L C -1.504 175.341 176.870 -0.043 0.000 0.964 38 L CA -0.682 54.029 54.840 -0.214 0.000 0.836 38 L CB 2.684 44.477 42.059 -0.443 0.000 1.384 38 L HN 0.235 nan 8.230 nan 0.000 0.410 39 R N 3.013 123.622 120.500 0.182 0.000 2.572 39 R HA 0.252 4.592 4.340 0.000 0.000 0.273 39 R C -2.136 174.257 176.300 0.155 0.000 1.168 39 R CA -0.524 55.661 56.100 0.142 0.000 1.021 39 R CB 1.668 31.953 30.300 -0.025 0.000 1.249 39 R HN 0.494 nan 8.270 nan 0.000 0.423 40 F N 4.122 123.978 119.950 -0.156 0.000 2.404 40 F HA 0.275 4.802 4.527 0.000 0.000 0.358 40 F C -0.311 175.306 175.800 -0.305 0.000 1.120 40 F CA -0.217 57.462 58.000 -0.536 0.000 1.144 40 F CB 0.786 39.256 39.000 -0.883 0.000 1.133 40 F HN 0.363 nan 8.300 nan 0.000 0.495 41 D N 3.589 123.566 120.400 -0.704 0.000 2.349 41 D HA 0.115 4.755 4.640 0.000 0.000 0.232 41 D C 0.956 176.885 176.300 -0.617 0.000 1.071 41 D CA -0.094 53.632 54.000 -0.458 0.000 0.832 41 D CB 1.768 42.384 40.800 -0.307 0.000 1.086 41 D HN 0.579 nan 8.370 nan 0.000 0.504 42 S N 2.713 118.296 115.700 -0.196 0.000 2.440 42 S HA -0.192 4.278 4.470 0.000 0.000 0.238 42 S C 1.035 175.591 174.600 -0.072 0.000 1.010 42 S CA 0.847 59.068 58.200 0.036 0.000 0.972 42 S CB 0.031 63.444 63.200 0.355 0.000 0.774 42 S HN 0.424 nan 8.310 nan 0.000 0.501 43 D N 0.822 121.153 120.400 -0.115 0.000 2.348 43 D HA 0.098 4.738 4.640 0.000 0.000 0.216 43 D C 1.777 177.993 176.300 -0.140 0.000 0.970 43 D CA 0.476 54.413 54.000 -0.105 0.000 0.889 43 D CB 0.103 40.840 40.800 -0.106 0.000 0.912 43 D HN 0.428 nan 8.370 nan 0.000 0.524 44 V N -0.862 118.913 119.914 -0.232 0.000 2.581 44 V HA 0.267 4.387 4.120 0.000 0.000 0.240 44 V C 1.941 177.895 176.094 -0.233 0.000 1.054 44 V CA 1.116 63.282 62.300 -0.225 0.000 1.076 44 V CB 0.024 31.688 31.823 -0.265 0.000 0.748 44 V HN 0.297 nan 8.190 nan 0.000 0.474 45 G N 0.037 108.588 108.800 -0.416 0.000 2.195 45 G HA2 -0.188 3.772 3.960 0.000 0.000 0.224 45 G HA3 -0.188 3.772 3.960 0.000 0.000 0.224 45 G C 0.028 174.842 174.900 -0.143 0.000 0.990 45 G CA 0.188 45.172 45.100 -0.194 0.000 0.639 45 G HN 0.488 nan 8.290 nan 0.000 0.514 46 E N -0.888 119.093 120.200 -0.365 0.000 2.312 46 E HA 0.543 4.893 4.350 0.000 0.000 0.267 46 E C -0.877 175.593 176.600 -0.216 0.000 0.894 46 E CA -1.080 55.257 56.400 -0.104 0.000 0.773 46 E CB 1.439 31.133 29.700 -0.010 0.000 1.241 46 E HN 0.172 nan 8.360 nan 0.000 0.432 47 Y N 1.487 121.931 120.300 0.239 0.000 2.544 47 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 47 Y C 0.713 176.651 175.900 0.064 0.000 1.136 47 Y CA 0.453 58.680 58.100 0.213 0.000 1.417 47 Y CB 0.486 39.153 38.460 0.345 0.000 1.229 47 Y HN 0.077 nan 8.280 nan 0.000 0.532 48 R N 2.228 122.817 120.500 0.149 0.000 2.637 48 R HA 0.675 5.015 4.340 0.000 0.000 0.291 48 R C -0.712 175.631 176.300 0.071 0.000 0.963 48 R CA -1.123 55.019 56.100 0.069 0.000 0.901 48 R CB 1.765 32.061 30.300 -0.006 0.000 1.160 48 R HN 0.716 nan 8.270 nan 0.000 0.457 49 A N 1.990 124.835 122.820 0.042 0.000 2.409 49 A HA 0.169 4.489 4.320 0.000 0.000 0.267 49 A C 0.985 178.584 177.584 0.025 0.000 1.127 49 A CA -0.403 51.654 52.037 0.033 0.000 0.795 49 A CB 0.652 19.663 19.000 0.019 0.000 1.061 49 A HN 0.658 nan 8.150 nan 0.000 0.502 50 V N 1.998 121.928 119.914 0.027 0.000 3.431 50 V HA 0.219 4.339 4.120 0.000 0.000 0.253 50 V C 0.712 176.831 176.094 0.042 0.000 1.184 50 V CA 1.792 64.100 62.300 0.013 0.000 1.104 50 V CB -0.400 31.406 31.823 -0.027 0.000 0.799 50 V HN 1.118 nan 8.190 nan 0.000 0.462 51 T N -3.237 111.365 114.554 0.079 0.000 2.906 51 T HA 0.501 4.851 4.350 0.000 0.000 0.295 51 T C 0.276 175.013 174.700 0.061 0.000 1.061 51 T CA -0.434 61.712 62.100 0.077 0.000 1.000 51 T CB 1.848 70.782 68.868 0.111 0.000 1.103 51 T HN 0.055 nan 8.240 nan 0.000 0.486 52 E N 1.001 121.219 120.200 0.030 0.000 2.472 52 E HA 0.017 4.367 4.350 0.000 0.000 0.200 52 E C 2.414 179.006 176.600 -0.015 0.000 1.046 52 E CA 0.902 57.305 56.400 0.006 0.000 0.871 52 E CB -1.112 28.587 29.700 -0.002 0.000 0.806 52 E HN 0.785 nan 8.360 nan 0.000 0.533 53 L N -0.103 121.111 121.223 -0.013 0.000 2.187 53 L HA -0.014 4.326 4.340 0.000 0.000 0.213 53 L C 2.204 179.016 176.870 -0.098 0.000 1.100 53 L CA 2.372 57.162 54.840 -0.084 0.000 0.765 53 L CB -1.358 40.626 42.059 -0.125 0.000 0.904 53 L HN 0.301 nan 8.230 nan 0.000 0.437 54 G N -2.737 106.090 108.800 0.045 0.000 3.277 54 G HA2 0.330 4.290 3.960 0.000 0.000 0.243 54 G HA3 0.330 4.290 3.960 0.000 0.000 0.243 54 G C 1.607 176.478 174.900 -0.047 0.000 1.107 54 G CA 1.126 46.271 45.100 0.076 0.000 0.771 54 G HN 0.803 nan 8.290 nan 0.000 0.544 55 R N 1.622 122.094 120.500 -0.046 0.000 2.094 55 R HA -0.031 4.309 4.340 0.000 0.000 0.239 55 R C 0.701 176.942 176.300 -0.098 0.000 1.137 55 R CA 2.083 58.150 56.100 -0.055 0.000 0.943 55 R CB -2.328 27.950 30.300 -0.037 0.000 0.850 55 R HN 0.401 nan 8.270 nan 0.000 0.433 56 P HA -0.180 nan 4.420 nan 0.000 0.216 56 P C 1.582 178.746 177.300 -0.227 0.000 1.157 56 P CA 1.884 64.895 63.100 -0.149 0.000 0.880 56 P CB -0.210 31.395 31.700 -0.159 0.000 0.791 57 V N -0.286 119.423 119.914 -0.341 0.000 2.379 57 V HA -0.178 3.942 4.120 0.000 0.000 0.245 57 V C 2.531 178.226 176.094 -0.665 0.000 1.044 57 V CA 1.859 63.750 62.300 -0.682 0.000 1.036 57 V CB -1.949 29.340 31.823 -0.889 0.000 0.664 57 V HN 0.090 nan 8.190 nan 0.000 0.453 58 A N 0.543 123.158 122.820 -0.341 0.000 1.873 58 A HA -0.293 4.027 4.320 0.000 0.000 0.218 58 A C 2.407 179.997 177.584 0.009 0.000 1.193 58 A CA 2.464 54.458 52.037 -0.072 0.000 0.629 58 A CB -0.815 18.201 19.000 0.027 0.000 0.826 58 A HN 0.497 nan 8.150 nan 0.000 0.447 59 E N 0.187 120.365 120.200 -0.037 0.000 2.058 59 E HA -0.174 4.176 4.350 0.000 0.000 0.194 59 E C 2.391 178.999 176.600 0.013 0.000 0.997 59 E CA 1.980 58.380 56.400 -0.000 0.000 0.801 59 E CB -0.735 28.949 29.700 -0.025 0.000 0.746 59 E HN 0.824 nan 8.360 nan 0.000 0.450 60 S N -0.280 115.389 115.700 -0.051 0.000 2.343 60 S HA -0.136 4.334 4.470 0.000 0.000 0.219 60 S C 1.767 176.455 174.600 0.146 0.000 1.033 60 S CA 1.299 59.501 58.200 0.004 0.000 1.014 60 S CB -0.726 62.426 63.200 -0.079 0.000 0.915 60 S HN 0.615 nan 8.310 nan 0.000 0.435 61 W N 2.716 123.959 121.300 -0.095 0.000 2.363 61 W HA 0.092 4.752 4.660 -0.000 0.000 0.296 61 W C 1.899 178.441 176.519 0.038 0.000 1.212 61 W CA 0.165 57.442 57.345 -0.114 0.000 1.260 61 W CB -1.382 27.838 29.460 -0.401 0.000 1.131 61 W HN 0.299 nan 8.180 nan 0.000 0.530 62 N N -0.117 118.780 118.700 0.328 0.000 2.453 62 N HA -0.096 4.644 4.740 0.000 0.000 0.183 62 N C 1.935 177.546 175.510 0.169 0.000 1.041 62 N CA 1.570 54.781 53.050 0.267 0.000 0.900 62 N CB -0.712 37.908 38.487 0.222 0.000 0.961 62 N HN 0.207 nan 8.380 nan 0.000 0.443 63 S N 0.358 116.141 115.700 0.139 0.000 2.453 63 S HA -0.021 4.449 4.470 0.000 0.000 0.231 63 S C 0.816 175.470 174.600 0.089 0.000 1.005 63 S CA 0.550 58.807 58.200 0.094 0.000 0.949 63 S CB -0.111 63.134 63.200 0.074 0.000 0.774 63 S HN 0.314 nan 8.310 nan 0.000 0.510 64 Q N 0.794 120.660 119.800 0.110 0.000 2.430 64 Q HA 0.473 4.813 4.340 0.000 0.000 0.245 64 Q C 0.987 177.026 176.000 0.065 0.000 1.021 64 Q CA -0.167 55.679 55.803 0.073 0.000 0.867 64 Q CB 1.188 29.960 28.738 0.058 0.000 1.210 64 Q HN 0.378 nan 8.270 nan 0.000 0.487 65 K N 1.856 122.286 120.400 0.050 0.000 2.155 65 K HA -0.128 4.192 4.320 0.000 0.000 0.203 65 K C 1.563 178.181 176.600 0.030 0.000 1.052 65 K CA 1.896 58.212 56.287 0.049 0.000 0.948 65 K CB -1.180 31.344 32.500 0.039 0.000 0.728 65 K HN 0.771 nan 8.250 nan 0.000 0.448 66 D N 0.392 120.798 120.400 0.010 0.000 2.194 66 D HA 0.111 4.751 4.640 0.000 0.000 0.204 66 D C 1.955 178.236 176.300 -0.032 0.000 0.964 66 D CA 1.094 55.087 54.000 -0.012 0.000 0.846 66 D CB -0.236 40.553 40.800 -0.019 0.000 0.962 66 D HN 0.367 nan 8.370 nan 0.000 0.490 67 L N -0.484 120.719 121.223 -0.034 0.000 2.056 67 L HA 0.026 4.366 4.340 0.000 0.000 0.207 67 L C 2.552 179.402 176.870 -0.034 0.000 1.078 67 L CA 0.899 55.698 54.840 -0.069 0.000 0.749 67 L CB -0.085 41.913 42.059 -0.102 0.000 0.901 67 L HN 0.263 nan 8.230 nan 0.000 0.433 68 L N -0.589 120.662 121.223 0.045 0.000 2.275 68 L HA -0.161 4.179 4.340 0.000 0.000 0.215 68 L C 2.393 179.276 176.870 0.021 0.000 1.119 68 L CA 0.576 55.468 54.840 0.087 0.000 0.790 68 L CB -0.341 41.823 42.059 0.175 0.000 0.919 68 L HN 0.305 nan 8.230 nan 0.000 0.443 69 E N -0.095 120.102 120.200 -0.005 0.000 2.112 69 E HA -0.191 4.159 4.350 0.000 0.000 0.190 69 E C 1.993 178.560 176.600 -0.054 0.000 0.979 69 E CA 0.874 57.269 56.400 -0.008 0.000 0.814 69 E CB 0.081 29.778 29.700 -0.006 0.000 0.762 69 E HN 0.384 nan 8.360 nan 0.000 0.460 70 Q N 0.259 120.006 119.800 -0.089 0.000 1.967 70 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 70 Q C 1.818 177.682 176.000 -0.226 0.000 0.985 70 Q CA 1.429 57.151 55.803 -0.135 0.000 0.839 70 Q CB -0.005 28.653 28.738 -0.134 0.000 0.906 70 Q HN -0.051 nan 8.270 nan 0.000 0.423 71 K N 0.617 120.827 120.400 -0.318 0.000 2.074 71 K HA -0.180 4.140 4.320 0.000 0.000 0.209 71 K C 2.062 178.368 176.600 -0.491 0.000 1.048 71 K CA 1.599 57.512 56.287 -0.623 0.000 0.926 71 K CB -0.343 31.430 32.500 -1.212 0.000 0.713 71 K HN 0.327 nan 8.250 nan 0.000 0.444 72 R N -0.504 119.893 120.500 -0.171 0.000 2.241 72 R HA -0.062 4.278 4.340 0.000 0.000 0.224 72 R C 2.114 178.419 176.300 0.009 0.000 1.101 72 R CA 1.021 57.172 56.100 0.084 0.000 0.995 72 R CB -0.219 30.162 30.300 0.134 0.000 0.870 72 R HN 0.255 nan 8.270 nan 0.000 0.463 73 G N 0.029 108.779 108.800 -0.083 0.000 2.939 73 G HA2 -0.079 3.881 3.960 0.000 0.000 0.210 73 G HA3 -0.079 3.881 3.960 0.000 0.000 0.210 73 G C 1.263 176.096 174.900 -0.112 0.000 1.160 73 G CA -0.349 44.710 45.100 -0.068 0.000 0.770 73 G HN 0.036 nan 8.290 nan 0.000 0.543 74 R N 0.857 121.200 120.500 -0.261 0.000 2.105 74 R HA -0.116 4.224 4.340 0.000 0.000 0.239 74 R C 2.851 179.037 176.300 -0.191 0.000 1.135 74 R CA 1.543 57.380 56.100 -0.438 0.000 0.967 74 R CB -1.179 28.302 30.300 -1.365 0.000 0.861 74 R HN 0.484 nan 8.270 nan 0.000 0.442 75 V N -0.520 119.345 119.914 -0.082 0.000 2.439 75 V HA -0.232 3.888 4.120 0.000 0.000 0.253 75 V C 1.446 177.588 176.094 0.080 0.000 1.074 75 V CA 2.157 64.493 62.300 0.059 0.000 1.076 75 V CB -0.303 31.579 31.823 0.098 0.000 0.664 75 V HN 0.080 nan 8.190 nan 0.000 0.461 76 D N 1.218 121.649 120.400 0.051 0.000 2.468 76 D HA -0.012 4.628 4.640 0.000 0.000 0.243 76 D C 1.820 178.175 176.300 0.092 0.000 0.994 76 D CA 1.492 55.533 54.000 0.069 0.000 0.932 76 D CB -0.387 40.438 40.800 0.041 0.000 1.078 76 D HN 0.751 nan 8.370 nan 0.000 0.473 77 N N -0.677 118.055 118.700 0.053 0.000 2.383 77 N HA -0.073 4.667 4.740 0.000 0.000 0.192 77 N C 0.818 176.397 175.510 0.116 0.000 1.141 77 N CA 0.415 53.491 53.050 0.043 0.000 0.851 77 N CB 0.051 38.521 38.487 -0.029 0.000 0.976 77 N HN 0.209 nan 8.380 nan 0.000 0.465 78 Y N -0.920 119.388 120.300 0.013 0.000 3.199 78 Y HA 0.289 4.839 4.550 -0.000 0.000 0.211 78 Y C 1.773 177.780 175.900 0.178 0.000 0.959 78 Y CA -0.081 58.051 58.100 0.053 0.000 1.528 78 Y CB -0.190 38.217 38.460 -0.089 0.000 1.487 78 Y HN 0.070 nan 8.280 nan 0.000 0.403 79 c N 1.789 120.435 118.600 0.076 0.000 2.473 79 c HA -0.044 4.526 4.570 0.000 0.000 0.279 79 c C 2.635 176.942 174.090 0.361 0.000 1.250 79 c CA 1.601 58.025 56.329 0.158 0.000 1.713 79 c CB -1.067 41.545 42.510 0.171 0.000 2.066 79 c HN 0.518 nan 8.230 nan 0.000 0.474 80 R N -0.500 120.170 120.500 0.283 0.000 2.092 80 R HA -0.139 4.201 4.340 0.000 0.000 0.231 80 R C 2.110 178.501 176.300 0.152 0.000 1.119 80 R CA 1.687 57.908 56.100 0.201 0.000 0.970 80 R CB -0.553 29.821 30.300 0.124 0.000 0.864 80 R HN 0.716 nan 8.270 nan 0.000 0.440 81 H N 0.973 120.088 119.070 0.074 0.000 2.290 81 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 81 H C 1.712 177.059 175.328 0.031 0.000 1.087 81 H CA 2.120 58.197 56.048 0.049 0.000 1.291 81 H CB 0.000 29.792 29.762 0.050 0.000 1.369 81 H HN 0.077 nan 8.280 nan 0.000 0.492 82 N N -0.597 118.119 118.700 0.027 0.000 2.216 82 N HA -0.158 4.582 4.740 0.000 0.000 0.183 82 N C 1.685 177.123 175.510 -0.122 0.000 1.017 82 N CA 1.074 54.080 53.050 -0.074 0.000 0.861 82 N CB -0.739 37.704 38.487 -0.073 0.000 0.986 82 N HN 0.411 nan 8.380 nan 0.000 0.428 83 Y N 1.513 121.669 120.300 -0.239 0.000 2.102 83 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 83 Y C 2.341 178.035 175.900 -0.342 0.000 1.178 83 Y CA 2.127 59.973 58.100 -0.424 0.000 1.146 83 Y CB -0.724 37.353 38.460 -0.640 0.000 0.968 83 Y HN 0.069 nan 8.280 nan 0.000 0.504 84 G N -1.229 107.583 108.800 0.019 0.000 2.402 84 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 84 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 84 G C 1.743 176.538 174.900 -0.174 0.000 1.162 84 G CA 1.139 46.212 45.100 -0.046 0.000 0.777 84 G HN 0.365 nan 8.290 nan 0.000 0.539 85 V N 1.070 120.821 119.914 -0.272 0.000 2.343 85 V HA -0.019 4.101 4.120 0.000 0.000 0.247 85 V C 2.789 178.741 176.094 -0.236 0.000 1.051 85 V CA 2.068 64.227 62.300 -0.235 0.000 1.036 85 V CB -0.476 31.185 31.823 -0.270 0.000 0.654 85 V HN 0.458 nan 8.190 nan 0.000 0.451 86 G N -1.346 107.189 108.800 -0.441 0.000 3.126 86 G HA2 -0.017 3.943 3.960 0.000 0.000 0.224 86 G HA3 -0.017 3.943 3.960 0.000 0.000 0.224 86 G C 1.246 175.529 174.900 -1.029 0.000 1.142 86 G CA 0.490 45.001 45.100 -0.980 0.000 0.759 86 G HN 0.546 nan 8.290 nan 0.000 0.550 87 E N 1.695 121.518 120.200 -0.628 0.000 2.070 87 E HA -0.252 4.098 4.350 0.000 0.000 0.197 87 E C 2.611 178.966 176.600 -0.408 0.000 1.004 87 E CA 1.951 58.016 56.400 -0.558 0.000 0.805 87 E CB -0.172 29.337 29.700 -0.317 0.000 0.744 87 E HN 0.432 nan 8.360 nan 0.000 0.451 88 S N -0.056 115.474 115.700 -0.283 0.000 2.399 88 S HA -0.182 4.288 4.470 0.000 0.000 0.231 88 S C 1.640 176.191 174.600 -0.081 0.000 1.022 88 S CA 1.225 59.354 58.200 -0.119 0.000 0.983 88 S CB -0.655 62.539 63.200 -0.011 0.000 0.803 88 S HN 0.535 nan 8.310 nan 0.000 0.480 89 F N 1.194 121.033 119.950 -0.186 0.000 2.682 89 F HA 0.488 5.015 4.527 0.000 0.000 0.308 89 F C 1.441 177.041 175.800 -0.334 0.000 1.093 89 F CA 0.055 57.903 58.000 -0.254 0.000 1.244 89 F CB -0.288 38.540 39.000 -0.288 0.000 1.052 89 F HN 0.311 nan 8.300 nan 0.000 0.573 90 T N -3.079 111.198 114.554 -0.462 0.000 3.393 90 T HA 0.131 4.481 4.350 0.000 0.000 0.231 90 T C 1.560 176.236 174.700 -0.041 0.000 0.983 90 T CA 0.875 62.832 62.100 -0.239 0.000 1.272 90 T CB -0.802 67.886 68.868 -0.300 0.000 1.214 90 T HN -0.046 nan 8.240 nan 0.000 0.368 91 V N 2.408 122.183 119.914 -0.232 0.000 2.392 91 V HA -0.091 4.029 4.120 0.000 0.000 0.249 91 V C 2.319 178.387 176.094 -0.042 0.000 1.059 91 V CA 1.674 63.862 62.300 -0.186 0.000 1.051 91 V CB -0.761 30.772 31.823 -0.483 0.000 0.658 91 V HN 0.531 nan 8.190 nan 0.000 0.455 92 Q N -0.611 119.150 119.800 -0.065 0.000 2.247 92 Q HA 0.179 4.519 4.340 0.000 0.000 0.204 92 Q C 1.022 177.055 176.000 0.055 0.000 0.872 92 Q CA -0.180 55.621 55.803 -0.003 0.000 0.951 92 Q CB 0.033 28.752 28.738 -0.031 0.000 1.099 92 Q HN 0.583 nan 8.270 nan 0.000 0.501 93 R N 1.504 122.057 120.500 0.089 0.000 2.484 93 R HA 0.109 4.449 4.340 0.000 0.000 0.293 93 R C -0.611 175.880 176.300 0.318 0.000 1.023 93 R CA 0.441 56.617 56.100 0.127 0.000 1.037 93 R CB 0.372 30.654 30.300 -0.030 0.000 0.951 93 R HN -0.066 nan 8.270 nan 0.000 0.418 94 R N 3.550 124.199 120.500 0.248 0.000 2.500 94 R HA 0.339 4.679 4.340 0.000 0.000 0.299 94 R C -1.584 174.887 176.300 0.284 0.000 1.038 94 R CA -0.641 55.633 56.100 0.290 0.000 0.903 94 R CB 2.260 32.662 30.300 0.170 0.000 1.177 94 R HN 0.322 nan 8.270 nan 0.000 0.455 95 V N 2.133 122.286 119.914 0.398 0.000 2.531 95 V HA 0.411 4.531 4.120 0.000 0.000 0.301 95 V C 0.483 176.746 176.094 0.281 0.000 1.034 95 V CA -0.819 61.657 62.300 0.292 0.000 0.865 95 V CB 1.403 33.398 31.823 0.286 0.000 0.995 95 V HN 0.948 nan 8.190 nan 0.000 0.424 96 H N 4.508 123.686 119.070 0.180 0.000 2.732 96 H HA 0.531 5.087 4.556 0.000 0.000 0.351 96 H C -2.531 172.839 175.328 0.070 0.000 1.090 96 H CA -1.887 54.228 56.048 0.112 0.000 1.431 96 H CB 0.197 30.011 29.762 0.087 0.000 1.447 96 H HN 0.599 nan 8.280 nan 0.000 0.582 97 P HA 0.384 nan 4.420 nan 0.000 0.271 97 P C -0.193 177.131 177.300 0.041 0.000 1.216 97 P CA 0.183 63.285 63.100 0.004 0.000 0.771 97 P CB 0.532 32.078 31.700 -0.256 0.000 0.864 98 Q N 1.925 121.782 119.800 0.094 0.000 2.278 98 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 98 Q C -0.671 175.371 176.000 0.070 0.000 0.928 98 Q CA -0.680 55.166 55.803 0.073 0.000 0.932 98 Q CB 0.839 29.625 28.738 0.079 0.000 1.221 98 Q HN 0.406 nan 8.270 nan 0.000 0.434 99 V N 2.529 122.468 119.914 0.043 0.000 2.384 99 V HA 0.712 4.832 4.120 0.000 0.000 0.287 99 V C -0.022 176.112 176.094 0.066 0.000 1.020 99 V CA -0.558 61.760 62.300 0.030 0.000 0.850 99 V CB 1.717 33.526 31.823 -0.024 0.000 0.987 99 V HN 0.943 nan 8.190 nan 0.000 0.436 100 T N 4.111 118.731 114.554 0.110 0.000 2.861 100 T HA 0.599 4.949 4.350 0.000 0.000 0.287 100 T C -0.598 174.222 174.700 0.200 0.000 1.003 100 T CA -0.402 61.809 62.100 0.184 0.000 0.977 100 T CB 1.927 70.940 68.868 0.241 0.000 0.996 100 T HN 0.328 nan 8.240 nan 0.000 0.448 101 V N 4.973 125.020 119.914 0.222 0.000 2.417 101 V HA 0.687 4.807 4.120 0.000 0.000 0.291 101 V C -1.147 175.116 176.094 0.281 0.000 1.024 101 V CA -0.726 61.692 62.300 0.195 0.000 0.861 101 V CB 0.705 32.682 31.823 0.256 0.000 0.985 101 V HN 0.915 nan 8.190 nan 0.000 0.436 102 Y N 3.798 124.131 120.300 0.055 0.000 2.544 102 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 102 Y C -3.179 172.597 175.900 -0.206 0.000 1.062 102 Y CA -3.410 54.671 58.100 -0.033 0.000 1.023 102 Y CB 1.490 39.963 38.460 0.022 0.000 1.308 102 Y HN 0.380 nan 8.280 nan 0.000 0.457 103 P HA 0.200 nan 4.420 nan 0.000 0.271 103 P C 0.165 177.433 177.300 -0.053 0.000 1.218 103 P CA 0.421 63.330 63.100 -0.318 0.000 0.780 103 P CB 1.439 32.998 31.700 -0.235 0.000 0.901 104 A N 3.648 126.396 122.820 -0.120 0.000 1.898 104 A HA -0.073 4.247 4.320 0.000 0.000 0.216 104 A C 0.780 178.385 177.584 0.036 0.000 1.181 104 A CA 1.438 53.479 52.037 0.007 0.000 0.620 104 A CB -0.476 18.495 19.000 -0.048 0.000 0.819 104 A HN 0.528 nan 8.150 nan 0.000 0.442 105 K N -1.222 119.169 120.400 -0.015 0.000 2.395 105 K HA 0.454 4.774 4.320 0.000 0.000 0.245 105 K C -1.317 175.279 176.600 -0.006 0.000 1.017 105 K CA -0.585 55.703 56.287 0.002 0.000 0.852 105 K CB 0.182 32.682 32.500 -0.000 0.000 1.311 105 K HN -0.060 nan 8.250 nan 0.000 0.452 106 T N 1.958 116.518 114.554 0.010 0.000 2.775 106 T HA 0.169 4.519 4.350 0.000 0.000 0.287 106 T C -0.309 174.385 174.700 -0.010 0.000 0.909 106 T CA -0.235 61.876 62.100 0.017 0.000 1.081 106 T CB -0.009 68.875 68.868 0.027 0.000 0.891 106 T HN 0.303 nan 8.240 nan 0.000 0.544 107 Q N 2.963 122.748 119.800 -0.025 0.000 2.365 107 Q HA 0.484 4.824 4.340 0.000 0.000 0.269 107 Q C -2.228 173.758 176.000 -0.022 0.000 1.061 107 Q CA -1.699 54.063 55.803 -0.067 0.000 0.816 107 Q CB 1.897 30.549 28.738 -0.143 0.000 1.325 107 Q HN 0.570 nan 8.270 nan 0.000 0.446 108 P HA 0.298 nan 4.420 nan 0.000 0.286 108 P C -0.628 176.686 177.300 0.023 0.000 1.293 108 P CA -0.673 62.432 63.100 0.008 0.000 0.770 108 P CB 0.402 32.100 31.700 -0.004 0.000 1.206 109 L N -0.316 120.936 121.223 0.048 0.000 2.466 109 L HA 0.092 4.432 4.340 0.000 0.000 0.257 109 L C 1.445 178.335 176.870 0.033 0.000 1.189 109 L CA 0.917 55.797 54.840 0.065 0.000 0.813 109 L CB -0.327 41.776 42.059 0.073 0.000 1.118 109 L HN 0.461 nan 8.230 nan 0.000 0.471 110 Q N -2.282 117.543 119.800 0.041 0.000 2.347 110 Q HA -0.217 4.123 4.340 0.000 0.000 0.159 110 Q C 0.188 176.190 176.000 0.003 0.000 0.568 110 Q CA 1.627 57.446 55.803 0.026 0.000 1.340 110 Q CB -2.849 25.900 28.738 0.018 0.000 1.236 110 Q HN 1.169 nan 8.270 nan 0.000 0.988 111 H N -0.397 118.654 119.070 -0.031 0.000 2.469 111 H HA 0.685 5.241 4.556 0.000 0.000 0.342 111 H C -0.039 175.199 175.328 -0.151 0.000 1.115 111 H CA -0.433 55.544 56.048 -0.118 0.000 1.204 111 H CB 0.442 30.100 29.762 -0.174 0.000 1.492 111 H HN 0.638 nan 8.280 nan 0.000 0.499 112 H N 0.927 119.977 119.070 -0.035 0.000 2.972 112 H HA 0.273 4.829 4.556 0.000 0.000 0.343 112 H C -0.019 175.251 175.328 -0.097 0.000 1.054 112 H CA 0.761 56.770 56.048 -0.066 0.000 1.412 112 H CB 0.262 29.986 29.762 -0.063 0.000 1.385 112 H HN 0.829 nan 8.280 nan 0.000 0.600 113 N N 1.461 120.142 118.700 -0.031 0.000 2.610 113 N HA 0.394 5.134 4.740 0.000 0.000 0.264 113 N C -1.895 173.492 175.510 -0.204 0.000 1.348 113 N CA -0.927 52.048 53.050 -0.125 0.000 0.819 113 N CB 1.426 39.778 38.487 -0.226 0.000 1.521 113 N HN 0.376 nan 8.380 nan 0.000 0.497 114 L N 2.552 123.632 121.223 -0.239 0.000 2.325 114 L HA 0.537 4.877 4.340 0.000 0.000 0.281 114 L C -1.075 175.525 176.870 -0.451 0.000 1.004 114 L CA -0.504 54.154 54.840 -0.304 0.000 0.823 114 L CB 1.189 43.137 42.059 -0.185 0.000 1.236 114 L HN 0.464 nan 8.230 nan 0.000 0.415 115 L N 5.250 126.090 121.223 -0.638 0.000 2.282 115 L HA 0.554 4.895 4.340 0.000 0.000 0.288 115 L C -0.577 176.015 176.870 -0.464 0.000 1.033 115 L CA -0.878 53.522 54.840 -0.733 0.000 0.807 115 L CB 1.821 43.211 42.059 -1.115 0.000 1.209 115 L HN 0.224 nan 8.230 nan 0.000 0.423 116 V N 2.366 122.026 119.914 -0.423 0.000 2.394 116 V HA 0.186 4.306 4.120 0.000 0.000 0.282 116 V C -0.055 175.959 176.094 -0.133 0.000 1.031 116 V CA -0.582 61.499 62.300 -0.366 0.000 0.881 116 V CB 1.805 33.098 31.823 -0.883 0.000 0.982 116 V HN 0.875 nan 8.190 nan 0.000 0.451 117 c N 5.342 124.056 118.600 0.190 0.000 2.225 117 c HA 0.578 5.148 4.570 0.000 0.000 0.323 117 c C 0.786 174.874 174.090 -0.003 0.000 1.164 117 c CA -0.359 55.977 56.329 0.012 0.000 1.565 117 c CB -0.301 42.037 42.510 -0.287 0.000 2.124 117 c HN 0.939 nan 8.230 nan 0.000 0.461 118 S N 5.000 120.716 115.700 0.028 0.000 2.452 118 S HA 0.638 5.108 4.470 0.000 0.000 0.284 118 S C -0.523 174.143 174.600 0.111 0.000 1.171 118 S CA -0.387 57.882 58.200 0.116 0.000 1.064 118 S CB 0.439 63.800 63.200 0.269 0.000 0.967 118 S HN 0.709 nan 8.310 nan 0.000 0.484 119 V N 5.527 125.520 119.914 0.132 0.000 2.417 119 V HA 0.728 4.848 4.120 0.000 0.000 0.291 119 V C 0.058 176.352 176.094 0.333 0.000 1.024 119 V CA -0.585 61.811 62.300 0.160 0.000 0.861 119 V CB 1.160 33.007 31.823 0.040 0.000 0.985 119 V HN 1.000 nan 8.190 nan 0.000 0.436 120 S N 2.105 117.988 115.700 0.304 0.000 2.651 120 S HA 0.830 5.300 4.470 0.000 0.000 0.279 120 S C 0.574 175.310 174.600 0.226 0.000 1.148 120 S CA -0.051 58.291 58.200 0.237 0.000 0.837 120 S CB 1.802 65.076 63.200 0.123 0.000 1.138 120 S HN 2.199 nan 8.310 nan 0.000 0.478 121 G N 0.291 109.134 108.800 0.070 0.000 2.155 121 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 121 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 121 G C -0.182 174.801 174.900 0.138 0.000 0.983 121 G CA 0.556 45.696 45.100 0.067 0.000 0.676 121 G HN 1.594 nan 8.290 nan 0.000 0.528 122 F N -1.211 118.795 119.950 0.094 0.000 2.403 122 F HA 0.854 5.381 4.527 0.000 0.000 0.326 122 F C -0.217 175.786 175.800 0.338 0.000 1.081 122 F CA -2.328 55.699 58.000 0.045 0.000 1.041 122 F CB 1.086 39.887 39.000 -0.333 0.000 1.234 122 F HN 0.097 nan 8.300 nan 0.000 0.503 123 Y N 3.118 123.722 120.300 0.507 0.000 2.482 123 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 123 Y C -2.804 173.447 175.900 0.584 0.000 1.091 123 Y CA -2.489 55.952 58.100 0.569 0.000 1.027 123 Y CB 2.420 41.139 38.460 0.431 0.000 1.306 123 Y HN 0.501 nan 8.280 nan 0.000 0.446 124 P HA 0.181 nan 4.420 nan 0.000 0.297 124 P C 0.394 177.493 177.300 -0.335 0.000 1.303 124 P CA 0.364 63.093 63.100 -0.618 0.000 0.753 124 P CB 1.021 32.467 31.700 -0.424 0.000 1.281 125 G N -0.639 107.529 108.800 -1.053 0.000 2.432 125 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 125 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 125 G C 0.943 175.580 174.900 -0.438 0.000 1.135 125 G CA 0.424 44.608 45.100 -1.527 0.000 0.767 125 G HN 0.569 nan 8.290 nan 0.000 0.550 126 S N 0.013 115.526 115.700 -0.311 0.000 2.544 126 S HA 0.377 4.847 4.470 0.000 0.000 0.290 126 S C -0.381 174.159 174.600 -0.099 0.000 1.276 126 S CA 0.049 58.143 58.200 -0.178 0.000 1.075 126 S CB -0.118 62.965 63.200 -0.194 0.000 0.849 126 S HN 0.307 nan 8.310 nan 0.000 0.494 127 I N 2.576 123.083 120.570 -0.105 0.000 2.800 127 I HA 0.271 4.441 4.170 0.000 0.000 0.294 127 I C -1.505 174.538 176.117 -0.123 0.000 1.538 127 I CA -0.265 60.952 61.300 -0.138 0.000 1.010 127 I CB 2.089 39.855 38.000 -0.389 0.000 1.381 127 I HN 0.518 nan 8.210 nan 0.000 0.462 128 E N 5.597 125.727 120.200 -0.116 0.000 2.191 128 E HA 0.664 5.014 4.350 0.000 0.000 0.263 128 E C -1.938 174.602 176.600 -0.100 0.000 0.881 128 E CA -0.419 55.932 56.400 -0.081 0.000 0.757 128 E CB 2.120 31.791 29.700 -0.049 0.000 1.147 128 E HN 0.416 nan 8.360 nan 0.000 0.414 129 V N 5.785 125.641 119.914 -0.098 0.000 2.448 129 V HA 0.639 4.759 4.120 0.000 0.000 0.295 129 V C 0.202 176.230 176.094 -0.109 0.000 1.025 129 V CA -0.685 61.537 62.300 -0.130 0.000 0.859 129 V CB 1.523 33.261 31.823 -0.142 0.000 0.988 129 V HN 0.685 nan 8.190 nan 0.000 0.431 130 R N 2.687 123.113 120.500 -0.123 0.000 2.686 130 R HA 0.514 4.854 4.340 0.000 0.000 0.283 130 R C -1.716 174.450 176.300 -0.223 0.000 0.978 130 R CA -0.567 55.455 56.100 -0.130 0.000 0.897 130 R CB 2.533 32.803 30.300 -0.049 0.000 1.192 130 R HN 0.639 nan 8.270 nan 0.000 0.457 131 W N 2.055 123.202 121.300 -0.256 0.000 2.570 131 W HA 0.490 5.150 4.660 -0.000 0.000 0.337 131 W C -0.670 175.544 176.519 -0.509 0.000 1.067 131 W CA -0.223 57.030 57.345 -0.153 0.000 1.229 131 W CB 1.135 30.555 29.460 -0.068 0.000 1.355 131 W HN 0.343 nan 8.180 nan 0.000 0.555 132 F N 1.844 122.044 119.950 0.416 0.000 2.565 132 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 132 F C -0.072 175.866 175.800 0.231 0.000 1.091 132 F CA -1.303 56.834 58.000 0.229 0.000 0.915 132 F CB 2.086 41.158 39.000 0.121 0.000 1.208 132 F HN 0.090 nan 8.300 nan 0.000 0.453 133 R N 2.434 123.061 120.500 0.212 0.000 2.513 133 R HA 0.352 4.692 4.340 0.000 0.000 0.301 133 R C -0.629 175.637 176.300 -0.056 0.000 0.968 133 R CA -0.556 55.476 56.100 -0.113 0.000 0.872 133 R CB 0.733 30.902 30.300 -0.218 0.000 1.177 133 R HN 0.801 nan 8.270 nan 0.000 0.444 134 N N 3.299 121.936 118.700 -0.105 0.000 2.702 134 N HA -0.242 4.498 4.740 0.000 0.000 0.261 134 N C 0.690 176.222 175.510 0.037 0.000 0.965 134 N CA 1.605 54.637 53.050 -0.030 0.000 0.795 134 N CB -1.058 37.398 38.487 -0.052 0.000 0.909 134 N HN 1.095 nan 8.380 nan 0.000 0.546 135 G N -1.364 107.495 108.800 0.097 0.000 2.196 135 G HA2 -0.359 3.601 3.960 0.000 0.000 0.268 135 G HA3 -0.359 3.601 3.960 0.000 0.000 0.268 135 G C -0.087 175.000 174.900 0.311 0.000 0.975 135 G CA 0.605 45.776 45.100 0.119 0.000 0.648 135 G HN 0.507 nan 8.290 nan 0.000 0.538 136 Q N 0.716 120.679 119.800 0.272 0.000 2.274 136 Q HA 0.462 4.802 4.340 0.000 0.000 0.256 136 Q C 0.229 176.348 176.000 0.199 0.000 0.927 136 Q CA -0.459 55.471 55.803 0.212 0.000 0.939 136 Q CB 1.425 30.220 28.738 0.095 0.000 1.201 136 Q HN 0.660 nan 8.270 nan 0.000 0.426 137 E N 2.298 122.568 120.200 0.117 0.000 2.415 137 E HA -0.030 4.320 4.350 0.000 0.000 0.263 137 E C -0.607 175.899 176.600 -0.157 0.000 0.995 137 E CA 0.095 56.332 56.400 -0.271 0.000 0.915 137 E CB 0.616 30.173 29.700 -0.238 0.000 0.951 137 E HN 0.242 nan 8.360 nan 0.000 0.449 138 E N 4.489 124.578 120.200 -0.184 0.000 2.055 138 E HA 0.109 4.459 4.350 0.000 0.000 0.274 138 E C -0.291 176.273 176.600 -0.060 0.000 0.949 138 E CA -0.225 56.143 56.400 -0.054 0.000 0.775 138 E CB 1.569 31.279 29.700 0.018 0.000 1.097 138 E HN 0.449 nan 8.360 nan 0.000 0.404 139 K N 0.937 121.308 120.400 -0.048 0.000 2.365 139 K HA 0.197 4.517 4.320 0.000 0.000 0.195 139 K C 0.709 177.295 176.600 -0.025 0.000 1.079 139 K CA 0.107 56.371 56.287 -0.038 0.000 0.979 139 K CB 0.744 33.224 32.500 -0.035 0.000 0.929 139 K HN 0.393 nan 8.250 nan 0.000 0.523 140 A N 0.712 123.516 122.820 -0.026 0.000 2.425 140 A HA 0.469 4.789 4.320 0.000 0.000 0.249 140 A C 0.976 178.532 177.584 -0.047 0.000 1.084 140 A CA 0.547 52.566 52.037 -0.030 0.000 0.781 140 A CB -0.365 18.620 19.000 -0.025 0.000 1.019 140 A HN 0.498 nan 8.150 nan 0.000 0.490 141 G N 0.722 109.490 108.800 -0.053 0.000 2.147 141 G HA2 -0.136 3.824 3.960 0.000 0.000 0.244 141 G HA3 -0.136 3.824 3.960 0.000 0.000 0.244 141 G C 0.063 174.902 174.900 -0.102 0.000 1.005 141 G CA 0.124 45.175 45.100 -0.081 0.000 0.713 141 G HN 1.359 nan 8.290 nan 0.000 0.515 142 V N 0.963 120.841 119.914 -0.060 0.000 2.389 142 V HA 0.437 4.557 4.120 0.000 0.000 0.264 142 V C 0.624 176.707 176.094 -0.017 0.000 1.049 142 V CA -0.399 61.885 62.300 -0.027 0.000 0.932 142 V CB 1.609 33.458 31.823 0.043 0.000 1.011 142 V HN 0.282 nan 8.190 nan 0.000 0.475 143 V N 4.793 124.693 119.914 -0.025 0.000 2.293 143 V HA 0.382 4.502 4.120 0.000 0.000 0.275 143 V C 0.272 176.377 176.094 0.018 0.000 1.021 143 V CA -0.111 62.180 62.300 -0.016 0.000 0.815 143 V CB 1.354 33.150 31.823 -0.045 0.000 1.025 143 V HN 0.812 nan 8.190 nan 0.000 0.448 144 S N 2.880 118.597 115.700 0.028 0.000 2.451 144 S HA 0.306 4.776 4.470 0.000 0.000 0.301 144 S C 1.418 176.040 174.600 0.036 0.000 1.116 144 S CA 0.109 58.336 58.200 0.044 0.000 1.093 144 S CB 1.614 64.843 63.200 0.048 0.000 1.017 144 S HN 0.976 nan 8.310 nan 0.000 0.482 145 T N 2.469 117.050 114.554 0.046 0.000 3.077 145 T HA 0.218 4.568 4.350 0.000 0.000 0.269 145 T C 1.378 176.109 174.700 0.053 0.000 1.146 145 T CA 0.838 62.965 62.100 0.047 0.000 1.091 145 T CB -1.311 67.592 68.868 0.058 0.000 0.892 145 T HN 1.540 nan 8.240 nan 0.000 0.533 146 G N 1.279 110.113 108.800 0.056 0.000 2.591 146 G HA2 -0.189 3.771 3.960 0.000 0.000 0.278 146 G HA3 -0.189 3.771 3.960 0.000 0.000 0.278 146 G C -0.458 174.498 174.900 0.094 0.000 1.293 146 G CA -0.097 45.040 45.100 0.062 0.000 0.930 146 G HN 0.778 nan 8.290 nan 0.000 0.562 147 L N 0.149 121.432 121.223 0.100 0.000 2.305 147 L HA 0.765 5.105 4.340 0.000 0.000 0.281 147 L C 0.202 177.176 176.870 0.173 0.000 1.085 147 L CA -0.363 54.571 54.840 0.156 0.000 0.813 147 L CB 0.969 43.086 42.059 0.095 0.000 1.157 147 L HN 0.480 nan 8.230 nan 0.000 0.436 148 I N 4.300 124.989 120.570 0.198 0.000 2.447 148 I HA 0.316 4.486 4.170 0.000 0.000 0.287 148 I C -0.570 175.574 176.117 0.044 0.000 1.023 148 I CA -0.541 60.821 61.300 0.102 0.000 1.083 148 I CB 1.893 39.922 38.000 0.048 0.000 1.245 148 I HN 0.581 nan 8.210 nan 0.000 0.434 149 Q N 5.227 124.978 119.800 -0.082 0.000 2.303 149 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 149 Q C 0.094 175.891 176.000 -0.339 0.000 0.941 149 Q CA -0.391 55.142 55.803 -0.450 0.000 0.931 149 Q CB 0.969 29.499 28.738 -0.347 0.000 1.215 149 Q HN 0.530 nan 8.270 nan 0.000 0.437 150 N N 2.829 121.292 118.700 -0.395 0.000 2.412 150 N HA 0.083 4.823 4.740 0.000 0.000 0.184 150 N C 0.709 176.103 175.510 -0.193 0.000 1.101 150 N CA 0.896 53.810 53.050 -0.227 0.000 0.881 150 N CB 0.755 39.131 38.487 -0.185 0.000 0.969 150 N HN 0.915 nan 8.380 nan 0.000 0.459 151 G N 1.742 110.382 108.800 -0.267 0.000 2.179 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 151 G C 0.048 174.865 174.900 -0.139 0.000 0.977 151 G CA 0.620 45.594 45.100 -0.210 0.000 0.641 151 G HN 0.527 nan 8.290 nan 0.000 0.533 152 D N -1.930 118.412 120.400 -0.096 0.000 2.593 152 D HA 0.307 4.947 4.640 0.000 0.000 0.241 152 D C 0.647 177.078 176.300 0.218 0.000 1.257 152 D CA -0.943 53.099 54.000 0.071 0.000 0.828 152 D CB -0.787 40.033 40.800 0.032 0.000 1.049 152 D HN 0.665 nan 8.370 nan 0.000 0.490 153 W N 0.489 121.703 121.300 -0.144 0.000 3.653 153 W HA -0.224 4.436 4.660 -0.000 0.000 0.339 153 W C -0.067 176.470 176.519 0.029 0.000 1.296 153 W CA 0.830 58.102 57.345 -0.121 0.000 0.693 153 W CB -2.573 26.724 29.460 -0.272 0.000 2.388 153 W HN 0.292 nan 8.180 nan 0.000 1.300 154 T N -3.143 111.423 114.554 0.020 0.000 2.901 154 T HA 0.856 5.206 4.350 0.000 0.000 0.293 154 T C -0.671 173.743 174.700 -0.478 0.000 1.084 154 T CA -0.906 61.182 62.100 -0.021 0.000 1.008 154 T CB 2.463 71.318 68.868 -0.022 0.000 1.170 154 T HN -0.055 nan 8.240 nan 0.000 0.509 155 F N 0.630 120.267 119.950 -0.522 0.000 2.593 155 F HA 0.690 5.217 4.527 0.000 0.000 0.320 155 F C 0.192 175.431 175.800 -0.935 0.000 1.060 155 F CA -0.724 56.804 58.000 -0.786 0.000 0.940 155 F CB 2.466 40.765 39.000 -1.169 0.000 1.268 155 F HN 0.898 nan 8.300 nan 0.000 0.475 156 Q N -0.356 119.297 119.800 -0.245 0.000 2.553 156 Q HA 0.797 5.137 4.340 0.000 0.000 0.293 156 Q C -1.623 174.496 176.000 0.199 0.000 1.038 156 Q CA -1.053 54.756 55.803 0.011 0.000 0.777 156 Q CB 2.728 31.487 28.738 0.036 0.000 1.487 156 Q HN 0.608 nan 8.270 nan 0.000 0.426 157 T N 0.354 115.075 114.554 0.278 0.000 3.159 157 T HA 0.507 4.857 4.350 0.000 0.000 0.343 157 T C -2.174 172.620 174.700 0.156 0.000 1.364 157 T CA -0.473 61.757 62.100 0.217 0.000 1.102 157 T CB 1.345 70.370 68.868 0.263 0.000 1.263 157 T HN 0.466 nan 8.240 nan 0.000 0.477 158 L N 4.345 125.635 121.223 0.112 0.000 2.333 158 L HA 0.736 5.076 4.340 0.000 0.000 0.280 158 L C -0.557 176.363 176.870 0.085 0.000 1.004 158 L CA -0.578 54.315 54.840 0.089 0.000 0.820 158 L CB 2.036 44.140 42.059 0.076 0.000 1.247 158 L HN 0.512 nan 8.230 nan 0.000 0.416 159 V N 4.791 124.771 119.914 0.110 0.000 2.350 159 V HA 0.501 4.621 4.120 0.000 0.000 0.285 159 V C 0.063 176.344 176.094 0.312 0.000 1.014 159 V CA -0.495 61.911 62.300 0.178 0.000 0.831 159 V CB 1.360 33.270 31.823 0.144 0.000 1.000 159 V HN 0.691 nan 8.190 nan 0.000 0.433 160 M N 5.417 125.100 119.600 0.138 0.000 2.423 160 M HA 0.604 5.084 4.480 0.000 0.000 0.335 160 M C -0.959 175.213 176.300 -0.214 0.000 1.177 160 M CA -0.780 54.507 55.300 -0.021 0.000 1.038 160 M CB 2.039 34.575 32.600 -0.107 0.000 1.641 160 M HN 0.430 nan 8.290 nan 0.000 0.455 161 L N 2.339 123.186 121.223 -0.627 0.000 2.313 161 L HA 0.397 4.737 4.340 0.000 0.000 0.283 161 L C -0.610 175.936 176.870 -0.539 0.000 1.013 161 L CA -0.035 54.335 54.840 -0.783 0.000 0.816 161 L CB 1.373 42.458 42.059 -1.623 0.000 1.236 161 L HN 0.611 nan 8.230 nan 0.000 0.419 162 E N 3.359 123.357 120.200 -0.337 0.000 2.290 162 E HA 0.412 4.762 4.350 0.000 0.000 0.277 162 E C -0.498 175.952 176.600 -0.249 0.000 1.035 162 E CA -0.019 56.230 56.400 -0.251 0.000 0.873 162 E CB 0.616 30.220 29.700 -0.160 0.000 1.029 162 E HN 0.719 nan 8.360 nan 0.000 0.419 163 T N -1.638 112.764 114.554 -0.254 0.000 2.864 163 T HA 0.502 4.852 4.350 0.000 0.000 0.299 163 T C -0.595 174.051 174.700 -0.089 0.000 1.166 163 T CA -0.887 61.095 62.100 -0.197 0.000 1.007 163 T CB 1.384 69.955 68.868 -0.495 0.000 1.219 163 T HN 0.102 nan 8.240 nan 0.000 0.506 164 V N 2.494 122.413 119.914 0.008 0.000 2.289 164 V HA 0.421 4.541 4.120 0.000 0.000 0.272 164 V C -2.598 173.559 176.094 0.106 0.000 1.026 164 V CA -1.729 60.596 62.300 0.041 0.000 0.807 164 V CB 0.735 32.592 31.823 0.057 0.000 1.044 164 V HN 0.782 nan 8.190 nan 0.000 0.443 165 P HA 0.345 nan 4.420 nan 0.000 0.276 165 P C -0.495 176.934 177.300 0.215 0.000 1.230 165 P CA -0.307 62.963 63.100 0.284 0.000 0.776 165 P CB 0.625 32.559 31.700 0.390 0.000 0.888 166 R N 1.441 122.071 120.500 0.215 0.000 2.407 166 R HA 0.329 4.670 4.340 0.000 0.000 0.303 166 R C 0.326 176.684 176.300 0.096 0.000 0.981 166 R CA -0.878 55.294 56.100 0.119 0.000 0.905 166 R CB 0.544 30.893 30.300 0.082 0.000 1.099 166 R HN 0.403 nan 8.270 nan 0.000 0.459 167 S N 0.682 116.412 115.700 0.051 0.000 2.810 167 S HA 0.033 4.503 4.470 0.000 0.000 0.329 167 S C 1.331 175.931 174.600 -0.001 0.000 1.231 167 S CA 1.682 59.889 58.200 0.012 0.000 1.042 167 S CB -0.177 63.025 63.200 0.005 0.000 0.756 167 S HN 0.850 nan 8.310 nan 0.000 0.504 168 G N 3.474 112.256 108.800 -0.031 0.000 2.179 168 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 168 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 168 G C -0.163 174.712 174.900 -0.041 0.000 0.977 168 G CA 0.455 45.532 45.100 -0.039 0.000 0.641 168 G HN 0.761 nan 8.290 nan 0.000 0.533 169 E N -0.135 120.053 120.200 -0.020 0.000 2.354 169 E HA 0.469 4.819 4.350 0.000 0.000 0.269 169 E C -0.130 176.434 176.600 -0.061 0.000 1.036 169 E CA -0.363 55.995 56.400 -0.070 0.000 0.876 169 E CB 1.950 31.607 29.700 -0.071 0.000 1.009 169 E HN 0.120 nan 8.360 nan 0.000 0.416 170 V N 3.936 123.775 119.914 -0.125 0.000 2.448 170 V HA 0.246 4.366 4.120 0.000 0.000 0.295 170 V C -1.036 175.046 176.094 -0.019 0.000 1.025 170 V CA -0.700 61.602 62.300 0.003 0.000 0.859 170 V CB 0.405 32.236 31.823 0.013 0.000 0.988 170 V HN 0.556 nan 8.190 nan 0.000 0.431 171 Y N 1.997 122.504 120.300 0.346 0.000 2.360 171 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 171 Y C 0.634 176.852 175.900 0.530 0.000 1.039 171 Y CA -0.399 57.993 58.100 0.487 0.000 1.109 171 Y CB 2.364 41.166 38.460 0.569 0.000 1.201 171 Y HN 0.522 nan 8.280 nan 0.000 0.458 172 T N 2.459 117.417 114.554 0.674 0.000 2.881 172 T HA 0.286 4.636 4.350 0.000 0.000 0.290 172 T C -1.539 173.273 174.700 0.186 0.000 1.000 172 T CA -0.547 61.786 62.100 0.388 0.000 0.978 172 T CB 0.971 69.983 68.868 0.240 0.000 0.997 172 T HN 0.746 nan 8.240 nan 0.000 0.443 173 c N 4.783 123.224 118.600 -0.266 0.000 2.298 173 c HA 0.681 5.251 4.570 0.000 0.000 0.323 173 c C -0.135 173.803 174.090 -0.254 0.000 1.284 173 c CA -0.366 55.520 56.329 -0.738 0.000 1.577 173 c CB -0.107 41.785 42.510 -1.030 0.000 2.249 173 c HN 0.943 nan 8.230 nan 0.000 0.497 174 Q N 4.541 124.279 119.800 -0.103 0.000 2.312 174 Q HA 0.731 5.071 4.340 0.000 0.000 0.263 174 Q C -1.740 174.218 176.000 -0.071 0.000 0.995 174 Q CA -0.460 55.328 55.803 -0.025 0.000 0.853 174 Q CB 1.920 30.725 28.738 0.112 0.000 1.300 174 Q HN 0.665 nan 8.270 nan 0.000 0.448 175 V N 2.421 122.283 119.914 -0.087 0.000 2.483 175 V HA 0.304 4.424 4.120 0.000 0.000 0.297 175 V C -0.923 175.125 176.094 -0.076 0.000 1.027 175 V CA -0.716 61.515 62.300 -0.115 0.000 0.855 175 V CB 1.864 33.590 31.823 -0.162 0.000 0.995 175 V HN 0.731 nan 8.190 nan 0.000 0.424 176 E N 3.306 123.465 120.200 -0.067 0.000 2.171 176 E HA 0.589 4.939 4.350 0.000 0.000 0.271 176 E C -0.969 175.619 176.600 -0.019 0.000 0.916 176 E CA -0.627 55.751 56.400 -0.037 0.000 0.774 176 E CB 2.367 32.048 29.700 -0.032 0.000 1.128 176 E HN 0.772 nan 8.360 nan 0.000 0.403 177 H N 1.874 120.866 119.070 -0.130 0.000 3.046 177 H HA 0.254 4.810 4.556 0.000 0.000 0.363 177 H C -2.419 172.864 175.328 -0.074 0.000 1.203 177 H CA -2.092 53.867 56.048 -0.149 0.000 1.169 177 H CB 2.645 32.282 29.762 -0.209 0.000 1.851 177 H HN 0.244 nan 8.280 nan 0.000 0.546 178 P HA -0.180 nan 4.420 nan 0.000 0.217 178 P C 1.276 178.483 177.300 -0.156 0.000 1.148 178 P CA 2.163 65.048 63.100 -0.359 0.000 0.834 178 P CB 0.153 31.619 31.700 -0.390 0.000 0.783 179 S N -2.370 113.315 115.700 -0.025 0.000 2.561 179 S HA 0.136 4.606 4.470 0.000 0.000 0.225 179 S C 0.899 175.577 174.600 0.131 0.000 0.977 179 S CA 0.392 58.692 58.200 0.166 0.000 0.926 179 S CB -1.238 62.179 63.200 0.361 0.000 0.769 179 S HN 0.076 nan 8.310 nan 0.000 0.533 180 V N 1.649 121.627 119.914 0.106 0.000 2.495 180 V HA 0.672 4.792 4.120 0.000 0.000 0.298 180 V C 1.159 177.265 176.094 0.021 0.000 1.031 180 V CA -0.432 61.907 62.300 0.064 0.000 0.871 180 V CB 1.721 33.581 31.823 0.062 0.000 0.988 180 V HN 0.342 nan 8.190 nan 0.000 0.432 181 T N 0.533 115.095 114.554 0.013 0.000 2.978 181 T HA 0.177 4.527 4.350 0.000 0.000 0.262 181 T C 1.021 175.717 174.700 -0.006 0.000 1.063 181 T CA 1.012 63.112 62.100 0.000 0.000 1.140 181 T CB -0.116 68.753 68.868 0.002 0.000 0.886 181 T HN 1.608 nan 8.240 nan 0.000 0.470 182 S N 0.496 116.192 115.700 -0.006 0.000 2.638 182 S HA 0.773 5.243 4.470 0.000 0.000 0.302 182 S C -0.114 174.476 174.600 -0.018 0.000 1.096 182 S CA -0.726 57.465 58.200 -0.015 0.000 0.953 182 S CB 1.512 64.701 63.200 -0.019 0.000 1.107 182 S HN 0.629 nan 8.310 nan 0.000 0.503 183 A N 1.685 124.488 122.820 -0.029 0.000 2.565 183 A HA 0.400 4.720 4.320 0.000 0.000 0.237 183 A C -0.160 177.402 177.584 -0.037 0.000 1.053 183 A CA -0.119 51.896 52.037 -0.036 0.000 0.755 183 A CB -0.651 18.320 19.000 -0.048 0.000 0.980 183 A HN 0.726 nan 8.150 nan 0.000 0.506 184 L N 2.859 124.058 121.223 -0.040 0.000 2.319 184 L HA 0.495 4.835 4.340 0.000 0.000 0.280 184 L C 1.089 177.926 176.870 -0.055 0.000 1.099 184 L CA 0.820 55.636 54.840 -0.041 0.000 0.828 184 L CB 0.813 42.844 42.059 -0.047 0.000 1.150 184 L HN 0.901 nan 8.230 nan 0.000 0.442 185 T N 1.472 115.999 114.554 -0.046 0.000 2.893 185 T HA 0.848 5.198 4.350 0.000 0.000 0.291 185 T C -0.862 173.824 174.700 -0.024 0.000 1.028 185 T CA -0.660 61.410 62.100 -0.050 0.000 0.995 185 T CB 1.779 70.612 68.868 -0.058 0.000 1.051 185 T HN 0.173 nan 8.240 nan 0.000 0.470 186 V N 2.938 122.841 119.914 -0.020 0.000 2.733 186 V HA 0.569 4.689 4.120 0.000 0.000 0.306 186 V C -0.372 175.779 176.094 0.096 0.000 1.084 186 V CA -0.908 61.411 62.300 0.032 0.000 0.905 186 V CB 1.750 33.589 31.823 0.026 0.000 1.010 186 V HN 1.127 nan 8.190 nan 0.000 0.424 187 E N 3.805 124.096 120.200 0.151 0.000 2.202 187 E HA 0.578 4.928 4.350 0.000 0.000 0.272 187 E C -1.576 175.229 176.600 0.343 0.000 0.951 187 E CA -0.734 55.805 56.400 0.230 0.000 0.813 187 E CB 2.319 32.103 29.700 0.139 0.000 1.151 187 E HN 0.590 nan 8.360 nan 0.000 0.398 188 W N 3.471 124.922 121.300 0.252 0.000 2.785 188 W HA 0.443 5.103 4.660 -0.000 0.000 0.333 188 W C -1.298 175.369 176.519 0.247 0.000 1.062 188 W CA -0.948 56.538 57.345 0.234 0.000 1.233 188 W CB 1.626 31.246 29.460 0.267 0.000 1.413 188 W HN 0.438 nan 8.180 nan 0.000 0.489 189 R N 4.378 124.456 120.500 -0.703 0.000 2.387 189 R HA 0.647 4.987 4.340 0.000 0.000 0.314 189 R C 0.200 175.784 176.300 -1.194 0.000 0.958 189 R CA -0.282 55.464 56.100 -0.591 0.000 0.846 189 R CB 1.501 31.617 30.300 -0.307 0.000 1.147 189 R HN 0.740 nan 8.270 nan 0.000 0.447 190 A N 0.000 122.328 122.820 -0.821 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.623 52.037 -0.689 0.000 0.836 190 A CB 0.000 19.017 19.000 0.028 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486