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 1rul_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSXTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.246 176.300 -0.090 0.000 2.045 1 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 1 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 2 V N 1.021 120.877 119.914 -0.098 0.000 2.529 2 V HA 0.207 4.327 4.120 -0.000 0.000 0.292 2 V C 0.365 176.423 176.094 -0.059 0.000 1.028 2 V CA -0.187 62.061 62.300 -0.086 0.000 1.074 2 V CB 0.929 32.712 31.823 -0.068 0.000 0.958 2 V HN 0.328 nan 8.190 nan 0.000 0.481 3 V N 6.877 126.768 119.914 -0.038 0.000 2.394 3 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 3 V C 0.181 176.276 176.094 0.002 0.000 1.031 3 V CA -0.534 61.759 62.300 -0.012 0.000 0.881 3 V CB 1.549 33.372 31.823 -0.001 0.000 0.982 3 V HN 0.738 nan 8.190 nan 0.000 0.451 4 M N 3.936 123.544 119.600 0.013 0.000 2.167 4 M HA 0.427 4.907 4.480 -0.000 0.000 0.333 4 M C -0.358 175.978 176.300 0.061 0.000 1.030 4 M CA -0.143 55.171 55.300 0.023 0.000 0.963 4 M CB 1.369 33.964 32.600 -0.008 0.000 1.589 4 M HN 0.507 nan 8.290 nan 0.000 0.431 5 T N 3.470 118.068 114.554 0.073 0.000 2.791 5 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 5 T C -0.113 174.657 174.700 0.117 0.000 0.999 5 T CA -0.561 61.593 62.100 0.089 0.000 0.952 5 T CB 1.371 70.284 68.868 0.074 0.000 0.938 5 T HN 0.504 nan 8.240 nan 0.000 0.444 6 Q N 2.139 122.019 119.800 0.133 0.000 2.257 6 Q HA 0.617 4.957 4.340 -0.000 0.000 0.255 6 Q C -0.272 175.816 176.000 0.146 0.000 0.920 6 Q CA -0.673 55.235 55.803 0.175 0.000 0.927 6 Q CB 1.417 30.274 28.738 0.198 0.000 1.229 6 Q HN 0.784 nan 8.270 nan 0.000 0.433 7 S N 2.090 117.882 115.700 0.155 0.000 2.541 7 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 7 S C -2.785 171.877 174.600 0.102 0.000 1.112 7 S CA -1.461 56.805 58.200 0.110 0.000 0.925 7 S CB 2.232 65.485 63.200 0.089 0.000 1.067 7 S HN 0.324 nan 8.310 nan 0.000 0.479 8 P HA 0.368 nan 4.420 nan 0.000 0.281 8 P C 0.404 177.746 177.300 0.070 0.000 1.281 8 P CA -0.668 62.470 63.100 0.064 0.000 0.811 8 P CB 1.000 32.728 31.700 0.046 0.000 1.154 9 K N -0.563 119.874 120.400 0.063 0.000 2.063 9 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 9 K C 0.771 177.407 176.600 0.060 0.000 1.048 9 K CA 1.862 58.185 56.287 0.061 0.000 0.928 9 K CB -0.470 32.062 32.500 0.053 0.000 0.713 9 K HN 0.747 nan 8.250 nan 0.000 0.442 10 T N -2.153 112.435 114.554 0.057 0.000 2.916 10 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 10 T C -0.527 174.206 174.700 0.055 0.000 1.119 10 T CA -0.969 61.167 62.100 0.061 0.000 1.008 10 T CB 1.997 70.900 68.868 0.060 0.000 1.129 10 T HN 0.158 nan 8.240 nan 0.000 0.480 11 I N 0.762 121.367 120.570 0.059 0.000 2.686 11 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 11 I C -1.337 174.818 176.117 0.063 0.000 1.114 11 I CA -0.579 60.748 61.300 0.045 0.000 1.038 11 I CB 2.198 40.208 38.000 0.016 0.000 1.238 11 I HN 0.799 nan 8.210 nan 0.000 0.420 12 S N 6.101 121.839 115.700 0.063 0.000 2.596 12 S HA 0.756 5.226 4.470 -0.000 0.000 0.318 12 S C -1.270 173.370 174.600 0.066 0.000 1.097 12 S CA -0.395 57.859 58.200 0.089 0.000 1.080 12 S CB 1.077 64.345 63.200 0.113 0.000 0.991 12 S HN 0.468 nan 8.310 nan 0.000 0.471 13 V N 4.179 124.127 119.914 0.057 0.000 2.709 13 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 13 V C 0.244 176.348 176.094 0.017 0.000 1.062 13 V CA -0.821 61.493 62.300 0.025 0.000 0.901 13 V CB 2.230 34.053 31.823 -0.001 0.000 1.003 13 V HN 0.831 nan 8.190 nan 0.000 0.425 14 T N 4.812 119.369 114.554 0.004 0.000 2.884 14 T HA 0.425 4.775 4.350 -0.000 0.000 0.298 14 T C 0.292 174.978 174.700 -0.025 0.000 0.998 14 T CA 0.096 62.189 62.100 -0.012 0.000 1.124 14 T CB 0.367 69.229 68.868 -0.010 0.000 0.931 14 T HN 0.410 nan 8.240 nan 0.000 0.531 15 I N 3.077 123.627 120.570 -0.034 0.000 2.742 15 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 15 I C 1.472 177.567 176.117 -0.038 0.000 1.186 15 I CA 1.268 62.546 61.300 -0.037 0.000 1.417 15 I CB 0.198 38.172 38.000 -0.043 0.000 1.377 15 I HN 1.028 nan 8.210 nan 0.000 0.556 16 G N 4.006 112.780 108.800 -0.043 0.000 2.232 16 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 16 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 16 G C 0.256 175.128 174.900 -0.047 0.000 0.996 16 G CA -0.567 44.506 45.100 -0.044 0.000 0.626 16 G HN 0.494 nan 8.290 nan 0.000 0.509 17 Q N 1.231 121.005 119.800 -0.045 0.000 2.256 17 Q HA 0.519 4.859 4.340 -0.000 0.000 0.232 17 Q C -2.303 173.659 176.000 -0.064 0.000 0.965 17 Q CA -1.507 54.269 55.803 -0.046 0.000 0.908 17 Q CB 1.549 30.267 28.738 -0.033 0.000 1.209 17 Q HN 0.377 nan 8.270 nan 0.000 0.489 18 P HA 0.421 nan 4.420 nan 0.000 0.282 18 P C -1.548 175.699 177.300 -0.088 0.000 1.259 18 P CA -0.449 62.599 63.100 -0.087 0.000 0.826 18 P CB 1.146 32.800 31.700 -0.076 0.000 1.064 19 A N 0.622 123.370 122.820 -0.119 0.000 2.449 19 A HA 0.638 4.958 4.320 -0.000 0.000 0.302 19 A C -0.796 176.696 177.584 -0.153 0.000 1.048 19 A CA -0.600 51.361 52.037 -0.128 0.000 0.708 19 A CB 1.358 20.266 19.000 -0.153 0.000 1.274 19 A HN 0.451 nan 8.150 nan 0.000 0.410 20 S N 1.535 117.157 115.700 -0.131 0.000 2.571 20 S HA 0.794 5.264 4.470 -0.000 0.000 0.284 20 S C -0.728 173.801 174.600 -0.118 0.000 1.128 20 S CA -0.538 57.582 58.200 -0.133 0.000 0.970 20 S CB 0.522 63.673 63.200 -0.081 0.000 1.039 20 S HN 1.292 nan 8.310 nan 0.000 0.485 21 I N 1.241 121.717 120.570 -0.156 0.000 2.969 21 I HA 0.853 5.023 4.170 -0.000 0.000 0.307 21 I C -0.687 175.458 176.117 0.046 0.000 1.149 21 I CA -0.794 60.467 61.300 -0.064 0.000 1.008 21 I CB 2.112 40.054 38.000 -0.097 0.000 1.232 21 I HN 0.601 nan 8.210 nan 0.000 0.435 22 S N 3.423 119.248 115.700 0.208 0.000 2.542 22 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 22 S C -1.120 173.750 174.600 0.451 0.000 1.089 22 S CA -0.531 57.871 58.200 0.336 0.000 0.961 22 S CB 1.835 65.151 63.200 0.194 0.000 1.062 22 S HN 0.977 nan 8.310 nan 0.000 0.483 23 c N 3.975 122.869 118.600 0.491 0.000 2.364 23 c HA 0.729 5.299 4.570 -0.000 0.000 0.324 23 c C -1.127 173.129 174.090 0.277 0.000 1.234 23 c CA -0.484 56.019 56.329 0.289 0.000 1.417 23 c CB -0.081 42.427 42.510 -0.003 0.000 2.101 23 c HN 0.998 nan 8.230 nan 0.000 0.466 24 K N 4.453 124.965 120.400 0.187 0.000 2.376 24 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 24 K C -0.273 176.405 176.600 0.130 0.000 0.939 24 K CA -0.133 56.257 56.287 0.171 0.000 0.809 24 K CB 1.946 34.513 32.500 0.111 0.000 1.121 24 K HN 0.778 nan 8.250 nan 0.000 0.425 25 S N 0.064 115.859 115.700 0.158 0.000 2.617 25 S HA 0.118 4.588 4.470 -0.000 0.000 0.283 25 S C 1.059 175.696 174.600 0.062 0.000 1.189 25 S CA -0.676 57.580 58.200 0.093 0.000 1.036 25 S CB 1.551 64.816 63.200 0.108 0.000 1.014 25 S HN 0.627 nan 8.310 nan 0.000 0.522 26 S N 1.008 116.719 115.700 0.019 0.000 2.522 26 S HA 0.084 4.554 4.470 -0.000 0.000 0.227 26 S C 1.053 175.639 174.600 -0.023 0.000 0.986 26 S CA 0.535 58.732 58.200 -0.004 0.000 0.929 26 S CB -0.330 62.855 63.200 -0.024 0.000 0.769 26 S HN 0.638 nan 8.310 nan 0.000 0.529 27 S N 0.495 116.160 115.700 -0.059 0.000 2.661 27 S HA 0.301 4.771 4.470 -0.000 0.000 0.275 27 S C 0.673 175.253 174.600 -0.034 0.000 1.075 27 S CA -0.494 57.687 58.200 -0.031 0.000 1.251 27 S CB -0.009 63.186 63.200 -0.008 0.000 1.167 27 S HN 0.582 nan 8.310 nan 0.000 0.648 28 N N 0.966 119.633 118.700 -0.054 0.000 2.230 28 N HA 0.266 5.006 4.740 -0.000 0.000 0.202 28 N C 0.985 176.454 175.510 -0.068 0.000 1.119 28 N CA 0.432 53.454 53.050 -0.046 0.000 0.851 28 N CB 0.789 39.258 38.487 -0.029 0.000 0.990 28 N HN 0.413 nan 8.380 nan 0.000 0.497 29 G N 1.290 110.038 108.800 -0.088 0.000 2.176 29 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 29 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 29 G C -0.065 174.754 174.900 -0.135 0.000 0.979 29 G CA 0.031 45.080 45.100 -0.086 0.000 0.641 29 G HN 0.252 nan 8.290 nan 0.000 0.530 30 K N 0.577 120.838 120.400 -0.231 0.000 2.118 30 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 30 K C -0.400 175.922 176.600 -0.463 0.000 0.991 30 K CA -0.192 55.882 56.287 -0.355 0.000 0.916 30 K CB 1.306 33.489 32.500 -0.528 0.000 1.041 30 K HN 0.044 nan 8.250 nan 0.000 0.455 31 T N 2.690 117.033 114.554 -0.352 0.000 2.842 31 T HA 0.283 4.633 4.350 -0.000 0.000 0.308 31 T C -0.749 173.817 174.700 -0.222 0.000 1.041 31 T CA -0.592 61.356 62.100 -0.254 0.000 0.964 31 T CB -0.065 68.785 68.868 -0.031 0.000 0.972 31 T HN 0.243 nan 8.240 nan 0.000 0.460 32 F N 4.158 124.043 119.950 -0.108 0.000 2.661 32 F HA 0.297 4.823 4.527 -0.000 0.000 0.356 32 F C 0.316 175.978 175.800 -0.229 0.000 1.244 32 F CA -1.068 56.859 58.000 -0.122 0.000 1.290 32 F CB -0.058 38.826 39.000 -0.193 0.000 1.677 32 F HN 0.244 nan 8.300 nan 0.000 0.649 33 L N 3.698 124.891 121.223 -0.050 0.000 2.343 33 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 33 L C -1.172 175.674 176.870 -0.040 0.000 0.996 33 L CA -0.237 54.444 54.840 -0.264 0.000 0.831 33 L CB 0.916 42.547 42.059 -0.713 0.000 1.232 33 L HN 0.265 nan 8.230 nan 0.000 0.413 34 N N 4.103 122.849 118.700 0.076 0.000 2.384 34 N HA 0.518 5.257 4.740 -0.000 0.000 0.301 34 N C -1.480 174.034 175.510 0.007 0.000 1.133 34 N CA -0.144 53.013 53.050 0.178 0.000 0.853 34 N CB 1.389 40.039 38.487 0.272 0.000 1.241 34 N HN 0.447 nan 8.380 nan 0.000 0.502 35 W N 0.767 122.179 121.300 0.186 0.000 2.666 35 W HA 0.629 5.289 4.660 -0.000 0.000 0.334 35 W C -0.854 175.758 176.519 0.156 0.000 1.051 35 W CA -0.559 56.904 57.345 0.197 0.000 1.224 35 W CB 1.077 30.651 29.460 0.190 0.000 1.405 35 W HN 0.141 nan 8.180 nan 0.000 0.513 36 L N 3.721 125.218 121.223 0.455 0.000 2.388 36 L HA 0.606 4.946 4.340 -0.000 0.000 0.264 36 L C -1.001 175.983 176.870 0.190 0.000 0.998 36 L CA -1.074 53.920 54.840 0.258 0.000 0.817 36 L CB 1.425 43.620 42.059 0.227 0.000 1.338 36 L HN 0.220 nan 8.230 nan 0.000 0.414 37 L N 1.745 122.942 121.223 -0.043 0.000 2.341 37 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 37 L C -0.678 176.097 176.870 -0.159 0.000 1.005 37 L CA -0.085 54.557 54.840 -0.330 0.000 0.818 37 L CB 1.684 43.410 42.059 -0.555 0.000 1.259 37 L HN 0.736 nan 8.230 nan 0.000 0.418 38 Q N 4.601 124.326 119.800 -0.125 0.000 2.394 38 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 38 Q C -0.757 175.195 176.000 -0.080 0.000 1.021 38 Q CA -0.567 55.217 55.803 -0.032 0.000 0.805 38 Q CB 0.856 29.671 28.738 0.128 0.000 1.226 38 Q HN 0.692 nan 8.270 nan 0.000 0.476 39 R N 3.462 123.916 120.500 -0.076 0.000 2.615 39 R HA 0.287 4.626 4.340 -0.000 0.000 0.270 39 R C -2.277 174.008 176.300 -0.025 0.000 1.081 39 R CA -1.716 54.351 56.100 -0.054 0.000 1.154 39 R CB -0.004 30.269 30.300 -0.046 0.000 1.063 39 R HN 0.463 nan 8.270 nan 0.000 0.519 40 P HA -0.057 nan 4.420 nan 0.000 0.261 40 P C 0.453 177.748 177.300 -0.008 0.000 1.183 40 P CA 1.102 64.201 63.100 -0.002 0.000 0.761 40 P CB 0.474 32.173 31.700 -0.002 0.000 0.785 41 G N 2.041 110.839 108.800 -0.003 0.000 2.184 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 41 G C 0.025 174.915 174.900 -0.017 0.000 0.975 41 G CA 0.144 45.239 45.100 -0.009 0.000 0.642 41 G HN 0.623 nan 8.290 nan 0.000 0.536 42 Q N -0.090 119.698 119.800 -0.020 0.000 2.572 42 Q HA 0.729 5.069 4.340 -0.000 0.000 0.284 42 Q C 0.260 176.239 176.000 -0.034 0.000 1.091 42 Q CA -0.387 55.399 55.803 -0.029 0.000 0.840 42 Q CB 1.262 29.981 28.738 -0.033 0.000 1.433 42 Q HN 0.601 nan 8.270 nan 0.000 0.471 43 S N -0.339 115.335 115.700 -0.044 0.000 2.617 43 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 43 S C -2.436 172.129 174.600 -0.058 0.000 1.292 43 S CA -1.240 56.925 58.200 -0.059 0.000 1.010 43 S CB 0.258 63.418 63.200 -0.067 0.000 0.944 43 S HN 0.287 nan 8.310 nan 0.000 0.536 44 P HA 0.206 nan 4.420 nan 0.000 0.267 44 P C -0.627 176.636 177.300 -0.060 0.000 1.200 44 P CA -0.078 62.993 63.100 -0.048 0.000 0.772 44 P CB 0.299 31.951 31.700 -0.080 0.000 0.855 45 K N 1.778 122.145 120.400 -0.055 0.000 2.435 45 K HA 0.385 4.704 4.320 -0.000 0.000 0.251 45 K C 0.036 176.601 176.600 -0.059 0.000 0.954 45 K CA -1.077 55.170 56.287 -0.067 0.000 0.820 45 K CB 2.406 34.862 32.500 -0.073 0.000 1.292 45 K HN 0.476 nan 8.250 nan 0.000 0.436 46 R N 1.438 121.898 120.500 -0.065 0.000 2.679 46 R HA 0.181 4.521 4.340 -0.000 0.000 0.268 46 R C 0.108 176.386 176.300 -0.038 0.000 1.044 46 R CA -0.126 55.950 56.100 -0.041 0.000 1.105 46 R CB 0.351 30.610 30.300 -0.069 0.000 0.989 46 R HN 0.619 nan 8.270 nan 0.000 0.447 47 L N 0.695 121.936 121.223 0.030 0.000 2.769 47 L HA 0.395 4.735 4.340 -0.000 0.000 0.175 47 L C 0.090 177.050 176.870 0.150 0.000 1.099 47 L CA -0.232 54.600 54.840 -0.012 0.000 0.876 47 L CB 0.464 42.477 42.059 -0.078 0.000 1.498 47 L HN 0.559 nan 8.230 nan 0.000 0.499 48 I N -0.101 120.638 120.570 0.281 0.000 2.647 48 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 48 I C -1.203 175.168 176.117 0.424 0.000 1.078 48 I CA -0.611 60.907 61.300 0.364 0.000 1.048 48 I CB 1.848 40.114 38.000 0.443 0.000 1.239 48 I HN 0.070 nan 8.210 nan 0.000 0.421 49 Y N 2.881 123.282 120.300 0.169 0.000 2.625 49 Y HA 0.674 5.223 4.550 -0.000 0.000 0.338 49 Y C 0.158 176.145 175.900 0.144 0.000 1.123 49 Y CA -1.746 56.444 58.100 0.149 0.000 1.046 49 Y CB 1.109 39.637 38.460 0.114 0.000 1.299 49 Y HN 0.429 nan 8.280 nan 0.000 0.464 50 L N 1.960 123.235 121.223 0.087 0.000 3.843 50 L HA -0.329 4.011 4.340 -0.000 0.000 0.411 50 L C 1.298 178.152 176.870 -0.026 0.000 1.205 50 L CA 1.165 55.986 54.840 -0.032 0.000 0.945 50 L CB -1.667 40.261 42.059 -0.218 0.000 1.929 50 L HN 1.578 nan 8.230 nan 0.000 0.934 51 G N -0.839 107.986 108.800 0.041 0.000 2.674 51 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.236 51 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.236 51 G C 0.638 175.654 174.900 0.194 0.000 1.178 51 G CA 1.356 46.534 45.100 0.129 0.000 0.721 51 G HN 0.822 nan 8.290 nan 0.000 0.515 52 T N -2.564 112.040 114.554 0.084 0.000 3.130 52 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 52 T C 0.288 174.995 174.700 0.012 0.000 0.936 52 T CA 0.756 62.906 62.100 0.083 0.000 0.897 52 T CB 0.883 69.790 68.868 0.066 0.000 1.178 52 T HN 0.565 nan 8.240 nan 0.000 0.543 53 K N 1.451 121.794 120.400 -0.095 0.000 2.156 53 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 53 K C -0.856 175.721 176.600 -0.040 0.000 0.995 53 K CA -1.061 55.113 56.287 -0.189 0.000 0.890 53 K CB 1.096 33.246 32.500 -0.584 0.000 1.073 53 K HN 0.086 nan 8.250 nan 0.000 0.454 54 L N 4.224 125.491 121.223 0.073 0.000 2.361 54 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 54 L C -0.019 177.047 176.870 0.328 0.000 1.113 54 L CA 0.417 55.367 54.840 0.184 0.000 0.849 54 L CB 0.430 42.579 42.059 0.149 0.000 1.155 54 L HN 0.661 nan 8.230 nan 0.000 0.452 55 D N 2.066 122.694 120.400 0.379 0.000 2.363 55 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 55 D C -0.314 176.069 176.300 0.137 0.000 1.236 55 D CA 0.010 54.199 54.000 0.315 0.000 0.927 55 D CB 1.251 42.129 40.800 0.130 0.000 1.150 55 D HN 0.572 nan 8.370 nan 0.000 0.458 56 S N -0.255 115.457 115.700 0.021 0.000 2.555 56 S HA 0.292 4.762 4.470 -0.000 0.000 0.293 56 S C 1.086 175.697 174.600 0.017 0.000 1.248 56 S CA 0.705 58.912 58.200 0.013 0.000 1.096 56 S CB -0.451 62.722 63.200 -0.046 0.000 0.881 56 S HN 0.640 nan 8.310 nan 0.000 0.498 57 G N 3.240 112.063 108.800 0.039 0.000 2.155 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 57 G C 0.119 175.050 174.900 0.051 0.000 0.983 57 G CA 0.171 45.293 45.100 0.037 0.000 0.676 57 G HN 0.986 nan 8.290 nan 0.000 0.528 58 V N 1.433 121.389 119.914 0.070 0.000 2.583 58 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 58 V C -1.135 175.054 176.094 0.158 0.000 1.051 58 V CA -1.371 60.982 62.300 0.088 0.000 1.010 58 V CB 1.154 33.017 31.823 0.068 0.000 0.988 58 V HN 0.146 nan 8.190 nan 0.000 0.478 59 P HA 0.002 nan 4.420 nan 0.000 0.264 59 P C 0.353 177.808 177.300 0.257 0.000 1.183 59 P CA 0.050 63.291 63.100 0.235 0.000 0.763 59 P CB 0.345 32.219 31.700 0.291 0.000 0.807 60 D N 3.191 123.672 120.400 0.135 0.000 2.378 60 D HA -0.128 4.511 4.640 -0.000 0.000 0.227 60 D C 1.048 177.374 176.300 0.043 0.000 1.012 60 D CA 0.669 54.730 54.000 0.101 0.000 0.905 60 D CB -0.237 40.598 40.800 0.059 0.000 0.895 60 D HN 0.320 nan 8.370 nan 0.000 0.532 61 R N -0.810 119.673 120.500 -0.029 0.000 2.235 61 R HA 0.073 4.413 4.340 -0.000 0.000 0.213 61 R C 0.070 176.155 176.300 -0.359 0.000 1.059 61 R CA 0.287 56.247 56.100 -0.233 0.000 0.997 61 R CB -0.068 30.008 30.300 -0.374 0.000 0.884 61 R HN 0.161 nan 8.270 nan 0.000 0.462 62 F N -0.030 119.922 119.950 0.003 0.000 2.404 62 F HA 0.237 4.763 4.527 -0.000 0.000 0.345 62 F C 0.452 176.241 175.800 -0.018 0.000 1.110 62 F CA -0.148 57.843 58.000 -0.016 0.000 1.130 62 F CB 1.725 40.740 39.000 0.025 0.000 1.129 62 F HN -0.314 nan 8.300 nan 0.000 0.500 63 T N 2.073 116.681 114.554 0.089 0.000 2.881 63 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 63 T C -0.141 174.567 174.700 0.014 0.000 1.000 63 T CA -0.875 61.254 62.100 0.049 0.000 0.978 63 T CB 1.553 70.425 68.868 0.007 0.000 0.997 63 T HN 0.826 nan 8.240 nan 0.000 0.443 64 G N 1.762 110.606 108.800 0.073 0.000 2.416 64 G HA2 0.637 4.597 3.960 -0.000 0.000 0.324 64 G HA3 0.637 4.597 3.960 -0.000 0.000 0.324 64 G C -0.425 174.574 174.900 0.166 0.000 1.194 64 G CA -0.557 44.624 45.100 0.135 0.000 0.922 64 G HN 0.826 nan 8.290 nan 0.000 0.467 65 S N 0.510 116.331 115.700 0.203 0.000 2.697 65 S HA 0.973 5.442 4.470 -0.000 0.000 0.289 65 S C 0.145 174.871 174.600 0.210 0.000 1.149 65 S CA -0.027 58.269 58.200 0.161 0.000 0.850 65 S CB 1.827 65.074 63.200 0.078 0.000 1.151 65 S HN 2.517 nan 8.310 nan 0.000 0.491 66 G N 0.061 108.908 108.800 0.079 0.000 2.498 66 G HA2 0.435 4.395 3.960 -0.000 0.000 0.651 66 G HA3 0.435 4.395 3.960 -0.000 0.000 0.651 66 G C -0.445 174.349 174.900 -0.178 0.000 1.284 66 G CA 0.104 45.141 45.100 -0.106 0.000 0.950 66 G HN 2.425 nan 8.290 nan 0.000 0.511 67 S N -2.232 113.157 115.700 -0.518 0.000 2.656 67 S HA 0.887 5.357 4.470 -0.000 0.000 0.265 67 S C 1.385 175.732 174.600 -0.421 0.000 1.132 67 S CA 0.668 58.685 58.200 -0.305 0.000 0.819 67 S CB 1.016 64.169 63.200 -0.079 0.000 1.119 67 S HN 3.049 nan 8.310 nan 0.000 0.476 68 G N 1.436 110.181 108.800 -0.092 0.000 3.099 68 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.331 68 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.331 68 G C 1.017 175.938 174.900 0.034 0.000 1.216 68 G CA 2.251 47.334 45.100 -0.028 0.000 0.977 68 G HN 2.291 nan 8.290 nan 0.000 0.600 69 T N -2.771 111.721 114.554 -0.103 0.000 2.958 69 T HA 0.441 4.790 4.350 -0.000 0.000 0.256 69 T C 0.064 174.697 174.700 -0.111 0.000 0.983 69 T CA 1.074 63.204 62.100 0.051 0.000 0.924 69 T CB 0.734 69.632 68.868 0.050 0.000 1.136 69 T HN 0.377 nan 8.240 nan 0.000 0.506 70 D N 1.077 121.172 120.400 -0.508 0.000 2.344 70 D HA 0.630 5.270 4.640 -0.000 0.000 0.239 70 D C -1.296 174.636 176.300 -0.613 0.000 1.064 70 D CA -0.336 53.463 54.000 -0.334 0.000 0.829 70 D CB 0.996 41.693 40.800 -0.171 0.000 1.129 70 D HN 0.262 nan 8.370 nan 0.000 0.506 71 F N 0.351 120.393 119.950 0.152 0.000 2.563 71 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 71 F C 0.487 176.512 175.800 0.375 0.000 1.076 71 F CA -0.695 57.459 58.000 0.256 0.000 0.921 71 F CB 2.316 41.469 39.000 0.256 0.000 1.209 71 F HN -0.073 nan 8.300 nan 0.000 0.462 72 T N 3.106 117.958 114.554 0.498 0.000 2.886 72 T HA 0.546 4.895 4.350 -0.000 0.000 0.292 72 T C -1.614 173.091 174.700 0.009 0.000 1.012 72 T CA -0.494 61.757 62.100 0.252 0.000 0.982 72 T CB 1.795 70.719 68.868 0.095 0.000 1.018 72 T HN 0.463 nan 8.240 nan 0.000 0.451 73 L N 3.557 124.493 121.223 -0.479 0.000 2.296 73 L HA 0.659 4.998 4.340 -0.000 0.000 0.286 73 L C -0.797 175.831 176.870 -0.403 0.000 1.023 73 L CA -0.159 54.218 54.840 -0.771 0.000 0.812 73 L CB 0.675 41.733 42.059 -1.669 0.000 1.223 73 L HN 0.484 nan 8.230 nan 0.000 0.421 74 K N 6.157 126.415 120.400 -0.238 0.000 2.318 74 K HA 0.603 4.922 4.320 -0.000 0.000 0.249 74 K C -1.327 175.160 176.600 -0.188 0.000 0.942 74 K CA -0.689 55.486 56.287 -0.186 0.000 0.808 74 K CB 2.446 34.873 32.500 -0.122 0.000 1.189 74 K HN 0.518 nan 8.250 nan 0.000 0.428 75 I N 1.847 122.278 120.570 -0.231 0.000 2.362 75 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 75 I C 1.400 177.372 176.117 -0.242 0.000 0.994 75 I CA -0.363 60.737 61.300 -0.333 0.000 1.158 75 I CB 1.807 39.579 38.000 -0.381 0.000 1.315 75 I HN 0.750 nan 8.210 nan 0.000 0.451 76 S N 5.995 121.556 115.700 -0.233 0.000 2.356 76 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 76 S C 0.776 175.294 174.600 -0.136 0.000 1.032 76 S CA 0.684 58.793 58.200 -0.152 0.000 1.005 76 S CB -0.171 62.953 63.200 -0.126 0.000 0.867 76 S HN 0.708 nan 8.310 nan 0.000 0.449 77 R N 0.553 120.957 120.500 -0.161 0.000 2.510 77 R HA 0.613 4.953 4.340 -0.000 0.000 0.294 77 R C -1.857 174.358 176.300 -0.142 0.000 1.056 77 R CA -0.606 55.419 56.100 -0.125 0.000 0.918 77 R CB 1.768 32.012 30.300 -0.094 0.000 1.187 77 R HN 0.035 nan 8.270 nan 0.000 0.437 78 V N 3.139 122.987 119.914 -0.111 0.000 2.555 78 V HA 0.089 4.209 4.120 -0.000 0.000 0.286 78 V C 0.428 176.490 176.094 -0.054 0.000 1.044 78 V CA 0.108 62.356 62.300 -0.086 0.000 1.026 78 V CB 0.970 32.760 31.823 -0.055 0.000 0.981 78 V HN 0.713 nan 8.190 nan 0.000 0.480 79 E N 2.723 122.904 120.200 -0.032 0.000 2.235 79 E HA 0.585 4.935 4.350 -0.000 0.000 0.265 79 E C 0.873 177.478 176.600 0.009 0.000 0.940 79 E CA -0.371 56.021 56.400 -0.013 0.000 0.819 79 E CB 1.732 31.428 29.700 -0.007 0.000 1.206 79 E HN 0.627 nan 8.360 nan 0.000 0.409 80 A N 1.806 124.623 122.820 -0.006 0.000 1.978 80 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 80 A C 1.603 179.195 177.584 0.013 0.000 1.170 80 A CA 1.577 53.608 52.037 -0.009 0.000 0.636 80 A CB -0.478 18.501 19.000 -0.035 0.000 0.810 80 A HN 0.707 nan 8.150 nan 0.000 0.448 81 E N -0.131 120.084 120.200 0.025 0.000 2.472 81 E HA -0.114 4.235 4.350 -0.000 0.000 0.200 81 E C 0.344 176.995 176.600 0.086 0.000 1.046 81 E CA 0.574 56.997 56.400 0.039 0.000 0.871 81 E CB -0.075 29.649 29.700 0.040 0.000 0.806 81 E HN 0.540 nan 8.360 nan 0.000 0.533 82 D N 0.668 121.144 120.400 0.127 0.000 2.340 82 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 82 D C 0.619 177.069 176.300 0.249 0.000 1.039 82 D CA 0.130 54.278 54.000 0.246 0.000 0.866 82 D CB -0.074 40.893 40.800 0.279 0.000 0.913 82 D HN 0.161 nan 8.370 nan 0.000 0.523 83 L N -1.015 120.291 121.223 0.137 0.000 2.467 83 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 83 L C 0.787 177.698 176.870 0.070 0.000 1.205 83 L CA 0.199 55.115 54.840 0.127 0.000 0.828 83 L CB 0.615 42.711 42.059 0.061 0.000 1.101 83 L HN 0.053 nan 8.230 nan 0.000 0.479 84 G N 0.833 109.681 108.800 0.079 0.000 2.302 84 G HA2 0.263 4.223 3.960 -0.000 0.000 0.264 84 G HA3 0.263 4.223 3.960 -0.000 0.000 0.264 84 G C -1.579 173.310 174.900 -0.019 0.000 1.335 84 G CA -0.439 44.653 45.100 -0.014 0.000 0.982 84 G HN 0.756 nan 8.290 nan 0.000 0.473 85 V N 0.796 120.636 119.914 -0.124 0.000 2.417 85 V HA 0.611 4.730 4.120 -0.000 0.000 0.291 85 V C -0.954 174.949 176.094 -0.319 0.000 1.024 85 V CA -0.613 61.583 62.300 -0.172 0.000 0.861 85 V CB 1.089 32.770 31.823 -0.236 0.000 0.985 85 V HN 0.574 nan 8.190 nan 0.000 0.436 86 Y N 4.142 124.345 120.300 -0.161 0.000 2.330 86 Y HA 0.637 5.186 4.550 -0.000 0.000 0.336 86 Y C -0.362 175.512 175.900 -0.042 0.000 1.036 86 Y CA -0.500 57.608 58.100 0.013 0.000 1.125 86 Y CB 1.222 39.763 38.460 0.135 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.469 87 Y N 1.512 122.064 120.300 0.421 0.000 2.485 87 Y HA 0.560 5.109 4.550 -0.000 0.000 0.345 87 Y C 0.114 176.191 175.900 0.295 0.000 0.998 87 Y CA -1.448 56.858 58.100 0.343 0.000 1.059 87 Y CB 1.341 39.967 38.460 0.276 0.000 1.234 87 Y HN 0.717 nan 8.280 nan 0.000 0.461 88 c N -0.206 118.501 118.600 0.178 0.000 2.358 88 c HA 0.803 5.372 4.570 -0.000 0.000 0.354 88 c C -0.915 173.190 174.090 0.025 0.000 1.183 88 c CA -1.093 55.050 56.329 -0.310 0.000 2.150 88 c CB 0.690 42.639 42.510 -0.935 0.000 2.361 88 c HN 0.992 nan 8.230 nan 0.000 0.535 89 W N 2.457 123.554 121.300 -0.338 0.000 3.274 89 W HA 0.579 5.239 4.660 -0.000 0.000 0.327 89 W C -1.418 174.878 176.519 -0.372 0.000 1.172 89 W CA -0.384 56.721 57.345 -0.400 0.000 1.217 89 W CB 1.491 30.675 29.460 -0.460 0.000 1.376 89 W HN 0.945 nan 8.180 nan 0.000 0.507 90 Q N 3.424 122.528 119.800 -1.160 0.000 2.333 90 Q HA 0.715 5.055 4.340 -0.000 0.000 0.267 90 Q C -0.074 174.883 176.000 -1.738 0.000 1.012 90 Q CA -0.532 54.620 55.803 -1.085 0.000 0.824 90 Q CB 2.086 30.505 28.738 -0.532 0.000 1.290 90 Q HN 0.662 nan 8.270 nan 0.000 0.449 91 G N 1.277 109.192 108.800 -1.475 0.000 3.453 91 G HA2 0.093 4.053 3.960 -0.000 0.000 0.263 91 G HA3 0.093 4.053 3.960 -0.000 0.000 0.263 91 G C 0.274 174.891 174.900 -0.472 0.000 1.060 91 G CA 0.098 44.402 45.100 -1.327 0.000 0.793 91 G HN 0.657 nan 8.290 nan 0.000 0.532 92 T N 0.087 114.549 114.554 -0.154 0.000 3.009 92 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 92 T C 0.399 175.004 174.700 -0.157 0.000 1.063 92 T CA 0.529 62.605 62.100 -0.041 0.000 1.139 92 T CB 0.041 68.780 68.868 -0.214 0.000 0.890 92 T HN 0.260 nan 8.240 nan 0.000 0.471 93 H N 0.113 119.271 119.070 0.145 0.000 2.589 93 H HA 0.320 4.875 4.556 -0.000 0.000 0.335 93 H C -1.009 174.384 175.328 0.108 0.000 1.019 93 H CA -1.278 54.851 56.048 0.134 0.000 1.213 93 H CB 0.950 30.734 29.762 0.037 0.000 1.472 93 H HN 0.181 nan 8.280 nan 0.000 0.508 94 F N 6.364 126.319 119.950 0.009 0.000 2.518 94 F HA 0.221 4.748 4.527 -0.000 0.000 0.359 94 F C -1.822 173.868 175.800 -0.183 0.000 1.118 94 F CA -1.200 56.607 58.000 -0.321 0.000 1.287 94 F CB 0.708 39.541 39.000 -0.278 0.000 1.132 94 F HN 0.335 nan 8.300 nan 0.000 0.587 95 P HA 0.131 nan 4.420 nan 0.000 0.281 95 P C -1.541 175.399 177.300 -0.601 0.000 1.249 95 P CA -0.228 62.160 63.100 -1.186 0.000 0.810 95 P CB 0.537 31.579 31.700 -1.096 0.000 1.008 96 Y N 0.378 120.554 120.300 -0.208 0.000 2.497 96 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 96 Y C 1.515 177.242 175.900 -0.289 0.000 1.199 96 Y CA 0.024 57.941 58.100 -0.304 0.000 1.425 96 Y CB -0.246 38.095 38.460 -0.198 0.000 1.291 96 Y HN 0.355 nan 8.280 nan 0.000 0.562 97 T N -0.364 114.002 114.554 -0.314 0.000 2.903 97 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 97 T C -1.123 173.383 174.700 -0.323 0.000 1.093 97 T CA -1.016 60.971 62.100 -0.188 0.000 1.002 97 T CB 1.299 70.102 68.868 -0.109 0.000 1.127 97 T HN 0.225 nan 8.240 nan 0.000 0.488 98 F N 0.624 120.614 119.950 0.067 0.000 2.450 98 F HA 0.664 5.191 4.527 -0.000 0.000 0.332 98 F C 1.358 177.215 175.800 0.094 0.000 1.093 98 F CA -0.526 57.545 58.000 0.118 0.000 1.003 98 F CB 1.449 40.510 39.000 0.101 0.000 1.151 98 F HN 1.020 nan 8.300 nan 0.000 0.474 99 G N 0.537 109.515 108.800 0.297 0.000 2.699 99 G HA2 0.313 4.273 3.960 -0.000 0.000 0.246 99 G HA3 0.313 4.273 3.960 -0.000 0.000 0.246 99 G C 1.014 176.127 174.900 0.356 0.000 1.219 99 G CA -0.172 45.079 45.100 0.251 0.000 0.866 99 G HN 0.964 nan 8.290 nan 0.000 0.572 100 G N -1.088 107.865 108.800 0.255 0.000 2.744 100 G HA2 0.485 4.445 3.960 -0.000 0.000 0.211 100 G HA3 0.485 4.445 3.960 -0.000 0.000 0.211 100 G C 0.983 176.025 174.900 0.238 0.000 1.143 100 G CA 0.889 46.134 45.100 0.241 0.000 0.788 100 G HN 1.996 nan 8.290 nan 0.000 0.534 101 G N -1.711 107.191 108.800 0.171 0.000 2.719 101 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 101 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 101 G C -0.589 174.283 174.900 -0.046 0.000 1.201 101 G CA -0.371 44.612 45.100 -0.195 0.000 0.768 101 G HN 0.565 nan 8.290 nan 0.000 0.629 102 T N 1.980 116.521 114.554 -0.022 0.000 2.809 102 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 102 T C 0.209 174.964 174.700 0.093 0.000 0.992 102 T CA -0.565 61.579 62.100 0.074 0.000 0.957 102 T CB 1.556 70.505 68.868 0.135 0.000 0.942 102 T HN 0.715 nan 8.240 nan 0.000 0.439 103 K N 3.540 123.987 120.400 0.078 0.000 2.248 103 K HA 0.463 4.783 4.320 -0.000 0.000 0.281 103 K C -0.753 175.930 176.600 0.140 0.000 1.054 103 K CA -0.807 55.543 56.287 0.105 0.000 0.903 103 K CB 0.538 33.087 32.500 0.080 0.000 1.077 103 K HN 0.319 nan 8.250 nan 0.000 0.474 104 L N 5.008 126.356 121.223 0.207 0.000 2.260 104 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 104 L C -0.956 176.012 176.870 0.163 0.000 1.057 104 L CA 0.333 55.285 54.840 0.186 0.000 0.811 104 L CB 0.823 43.048 42.059 0.276 0.000 1.184 104 L HN 0.663 nan 8.230 nan 0.000 0.429 105 E N 5.711 125.995 120.200 0.140 0.000 2.207 105 E HA 0.452 4.801 4.350 -0.000 0.000 0.270 105 E C -0.942 175.739 176.600 0.135 0.000 0.927 105 E CA -0.990 55.507 56.400 0.161 0.000 0.799 105 E CB 2.256 32.084 29.700 0.213 0.000 1.172 105 E HN 0.386 nan 8.360 nan 0.000 0.404 106 I N 2.094 122.736 120.570 0.119 0.000 2.331 106 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 106 I C 0.318 176.492 176.117 0.097 0.000 0.998 106 I CA -0.457 60.880 61.300 0.062 0.000 1.267 106 I CB 0.757 38.749 38.000 -0.013 0.000 1.386 106 I HN 0.381 nan 8.210 nan 0.000 0.476 107 K N 7.108 127.548 120.400 0.068 0.000 2.234 107 K HA 0.500 4.820 4.320 -0.000 0.000 0.282 107 K C -0.200 176.306 176.600 -0.157 0.000 1.039 107 K CA -0.387 55.949 56.287 0.083 0.000 0.928 107 K CB 1.245 33.810 32.500 0.108 0.000 1.039 107 K HN 0.736 nan 8.250 nan 0.000 0.470 108 R N 0.909 121.139 120.500 -0.451 0.000 2.762 108 R HA 0.550 4.889 4.340 -0.000 0.000 0.271 108 R C -1.478 174.594 176.300 -0.380 0.000 1.038 108 R CA -1.055 54.750 56.100 -0.493 0.000 0.906 108 R CB 0.563 30.484 30.300 -0.632 0.000 1.259 108 R HN 0.447 nan 8.270 nan 0.000 0.457 109 A N 1.235 123.939 122.820 -0.192 0.000 2.498 109 A HA 0.206 4.526 4.320 -0.000 0.000 0.239 109 A C -0.547 177.099 177.584 0.103 0.000 1.068 109 A CA -0.061 51.967 52.037 -0.016 0.000 0.766 109 A CB -0.204 18.792 19.000 -0.007 0.000 1.003 109 A HN 0.643 nan 8.150 nan 0.000 0.497 110 D N 0.323 120.867 120.400 0.240 0.000 2.443 110 D HA 0.417 5.056 4.640 -0.000 0.000 0.234 110 D C 0.170 176.640 176.300 0.284 0.000 1.172 110 D CA 1.736 55.953 54.000 0.361 0.000 0.878 110 D CB 0.668 41.619 40.800 0.252 0.000 1.204 110 D HN 0.818 nan 8.370 nan 0.000 0.453 111 A N 0.669 123.712 122.820 0.372 0.000 2.465 111 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 111 A C -0.508 177.231 177.584 0.259 0.000 1.041 111 A CA -0.590 51.603 52.037 0.260 0.000 0.718 111 A CB 1.251 20.371 19.000 0.200 0.000 1.266 111 A HN 0.554 nan 8.150 nan 0.000 0.403 112 A N 3.876 126.805 122.820 0.183 0.000 2.407 112 A HA 0.719 5.039 4.320 -0.000 0.000 0.248 112 A C -2.214 175.408 177.584 0.063 0.000 1.082 112 A CA -1.143 50.959 52.037 0.109 0.000 0.785 112 A CB -0.388 18.677 19.000 0.107 0.000 1.020 112 A HN 0.581 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.274 113 P C -0.456 176.893 177.300 0.081 0.000 1.231 113 P CA 0.011 63.170 63.100 0.098 0.000 0.790 113 P CB 0.474 32.166 31.700 -0.014 0.000 0.951 114 T N 1.644 116.265 114.554 0.112 0.000 2.727 114 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 114 T C 0.135 174.899 174.700 0.107 0.000 0.942 114 T CA -0.267 61.886 62.100 0.088 0.000 0.997 114 T CB 0.042 68.959 68.868 0.081 0.000 0.917 114 T HN 0.065 nan 8.240 nan 0.000 0.487 115 V N 3.887 123.843 119.914 0.069 0.000 2.439 115 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 115 V C 0.171 176.302 176.094 0.061 0.000 1.039 115 V CA -0.558 61.781 62.300 0.065 0.000 0.913 115 V CB 1.553 33.374 31.823 -0.003 0.000 0.983 115 V HN 0.905 nan 8.190 nan 0.000 0.460 116 S N 5.366 121.134 115.700 0.114 0.000 2.594 116 S HA 0.654 5.124 4.470 -0.000 0.000 0.296 116 S C -0.614 173.948 174.600 -0.063 0.000 1.124 116 S CA -0.368 57.851 58.200 0.032 0.000 1.011 116 S CB 1.691 65.041 63.200 0.249 0.000 1.016 116 S HN 0.670 nan 8.310 nan 0.000 0.485 117 I N 2.939 123.331 120.570 -0.298 0.000 2.562 117 I HA 0.674 4.844 4.170 -0.000 0.000 0.301 117 I C -1.849 173.950 176.117 -0.530 0.000 1.003 117 I CA -1.138 60.068 61.300 -0.156 0.000 1.127 117 I CB 1.059 39.120 38.000 0.102 0.000 1.304 117 I HN 0.551 nan 8.210 nan 0.000 0.446 118 F N 6.524 126.502 119.950 0.045 0.000 2.536 118 F HA 0.517 5.044 4.527 -0.000 0.000 0.322 118 F C -2.309 173.346 175.800 -0.242 0.000 1.144 118 F CA -2.156 55.770 58.000 -0.125 0.000 0.924 118 F CB 1.277 40.241 39.000 -0.061 0.000 1.181 118 F HN 0.245 nan 8.300 nan 0.000 0.438 119 P HA 0.139 nan 4.420 nan 0.000 0.271 119 P C -2.534 174.635 177.300 -0.219 0.000 1.233 119 P CA -0.919 61.874 63.100 -0.511 0.000 0.789 119 P CB -0.010 31.269 31.700 -0.702 0.000 0.951 120 P HA 0.035 nan 4.420 nan 0.000 0.269 120 P C -0.196 176.991 177.300 -0.188 0.000 1.209 120 P CA 0.085 62.999 63.100 -0.310 0.000 0.776 120 P CB 0.127 31.481 31.700 -0.576 0.000 0.876 121 S N 0.705 116.327 115.700 -0.130 0.000 2.603 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 121 S C 1.210 175.771 174.600 -0.065 0.000 1.317 121 S CA -0.252 57.901 58.200 -0.078 0.000 1.012 121 S CB 0.306 63.470 63.200 -0.060 0.000 0.926 121 S HN 0.337 nan 8.310 nan 0.000 0.539 122 S N 1.638 117.318 115.700 -0.033 0.000 2.383 122 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 122 S C 1.627 176.215 174.600 -0.020 0.000 1.030 122 S CA 1.675 59.866 58.200 -0.015 0.000 1.002 122 S CB -0.564 62.635 63.200 -0.001 0.000 0.829 122 S HN 0.851 nan 8.310 nan 0.000 0.467 123 E N 1.429 121.614 120.200 -0.026 0.000 2.072 123 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 123 E C 2.149 178.729 176.600 -0.033 0.000 0.985 123 E CA 0.922 57.307 56.400 -0.024 0.000 0.801 123 E CB -0.237 29.449 29.700 -0.024 0.000 0.750 123 E HN 0.571 nan 8.360 nan 0.000 0.452 124 Q N 0.414 120.183 119.800 -0.051 0.000 2.167 124 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 124 Q C 2.045 178.011 176.000 -0.058 0.000 0.970 124 Q CA 0.865 56.631 55.803 -0.062 0.000 0.855 124 Q CB -0.022 28.662 28.738 -0.089 0.000 0.911 124 Q HN 0.316 nan 8.270 nan 0.000 0.438 125 L N 0.549 121.737 121.223 -0.059 0.000 2.083 125 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 125 L C 2.639 179.505 176.870 -0.007 0.000 1.083 125 L CA 1.700 56.520 54.840 -0.033 0.000 0.752 125 L CB -0.727 41.327 42.059 -0.010 0.000 0.899 125 L HN 0.441 nan 8.230 nan 0.000 0.433 126 T N -4.053 110.496 114.554 -0.008 0.000 3.007 126 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 126 T C 1.906 176.603 174.700 -0.005 0.000 1.107 126 T CA 1.093 63.192 62.100 -0.001 0.000 1.118 126 T CB -0.310 68.557 68.868 -0.002 0.000 0.889 126 T HN 0.409 nan 8.240 nan 0.000 0.506 127 S N 0.647 116.339 115.700 -0.013 0.000 2.496 127 S HA 0.356 4.826 4.470 -0.000 0.000 0.224 127 S C 2.011 176.605 174.600 -0.011 0.000 0.996 127 S CA 0.717 58.908 58.200 -0.015 0.000 0.927 127 S CB -0.828 62.358 63.200 -0.024 0.000 0.774 127 S HN 1.314 nan 8.310 nan 0.000 0.524 128 G N -0.194 108.601 108.800 -0.007 0.000 2.157 128 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.248 128 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.248 128 G C 0.301 175.198 174.900 -0.005 0.000 0.979 128 G CA -0.061 45.040 45.100 0.002 0.000 0.650 128 G HN 1.215 nan 8.290 nan 0.000 0.529 129 G N -1.021 107.763 108.800 -0.026 0.000 2.481 129 G HA2 0.904 4.864 3.960 -0.000 0.000 0.315 129 G HA3 0.904 4.864 3.960 -0.000 0.000 0.315 129 G C -0.509 174.339 174.900 -0.086 0.000 1.231 129 G CA -0.064 45.010 45.100 -0.044 0.000 0.968 129 G HN 1.665 nan 8.290 nan 0.000 0.482 130 A N 0.809 123.560 122.820 -0.115 0.000 2.446 130 A HA 0.721 5.041 4.320 -0.000 0.000 0.282 130 A C -0.296 177.145 177.584 -0.238 0.000 1.102 130 A CA -0.514 51.385 52.037 -0.230 0.000 0.737 130 A CB 1.212 20.025 19.000 -0.312 0.000 1.212 130 A HN 0.830 nan 8.150 nan 0.000 0.434 131 S N 1.076 116.638 115.700 -0.230 0.000 2.451 131 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 131 S C -0.102 174.369 174.600 -0.215 0.000 1.116 131 S CA -0.608 57.468 58.200 -0.208 0.000 1.093 131 S CB 1.551 64.661 63.200 -0.150 0.000 1.017 131 S HN 0.669 nan 8.310 nan 0.000 0.482 132 V N 3.527 123.308 119.914 -0.221 0.000 2.370 132 V HA 0.436 4.556 4.120 -0.000 0.000 0.279 132 V C -0.143 175.955 176.094 0.007 0.000 1.029 132 V CA -0.644 61.610 62.300 -0.077 0.000 0.870 132 V CB 1.019 32.801 31.823 -0.068 0.000 0.984 132 V HN 0.685 nan 8.190 nan 0.000 0.451 133 V N 3.907 123.930 119.914 0.182 0.000 2.513 133 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 133 V C -0.217 176.061 176.094 0.306 0.000 1.035 133 V CA -0.477 61.905 62.300 0.137 0.000 0.889 133 V CB 1.894 33.620 31.823 -0.162 0.000 0.988 133 V HN 1.009 nan 8.190 nan 0.000 0.440 134 c N 5.833 124.549 118.600 0.194 0.000 2.364 134 c HA 0.741 5.310 4.570 -0.000 0.000 0.324 134 c C -0.769 173.283 174.090 -0.064 0.000 1.234 134 c CA -0.698 55.680 56.329 0.082 0.000 1.417 134 c CB -0.128 42.336 42.510 -0.077 0.000 2.101 134 c HN 0.687 nan 8.230 nan 0.000 0.466 135 F N 5.551 125.662 119.950 0.268 0.000 2.422 135 F HA 0.683 5.210 4.527 -0.000 0.000 0.333 135 F C -0.026 175.865 175.800 0.152 0.000 1.095 135 F CA -0.830 57.294 58.000 0.206 0.000 1.038 135 F CB 1.270 40.403 39.000 0.222 0.000 1.156 135 F HN 0.241 nan 8.300 nan 0.000 0.483 136 L N 4.375 125.816 121.223 0.363 0.000 2.366 136 L HA 0.409 4.748 4.340 -0.000 0.000 0.266 136 L C -0.706 176.421 176.870 0.428 0.000 1.010 136 L CA -0.474 54.542 54.840 0.293 0.000 0.879 136 L CB 0.437 42.594 42.059 0.164 0.000 1.228 136 L HN 0.429 nan 8.230 nan 0.000 0.439 137 N N 1.994 120.878 118.700 0.308 0.000 2.405 137 N HA 0.374 5.114 4.740 -0.000 0.000 0.299 137 N C -0.225 175.371 175.510 0.143 0.000 1.075 137 N CA -0.761 52.400 53.050 0.185 0.000 0.884 137 N CB 1.217 39.762 38.487 0.097 0.000 1.194 137 N HN 0.386 nan 8.380 nan 0.000 0.491 138 N N -0.190 118.500 118.700 -0.017 0.000 2.708 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.255 138 N C -1.202 174.319 175.510 0.019 0.000 1.046 138 N CA 0.628 53.641 53.050 -0.062 0.000 0.715 138 N CB -1.580 36.900 38.487 -0.012 0.000 0.895 138 N HN 0.472 nan 8.380 nan 0.000 0.545 139 F N -1.905 118.073 119.950 0.045 0.000 2.509 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.334 139 F C -0.117 175.821 175.800 0.231 0.000 1.060 139 F CA -1.484 56.511 58.000 -0.008 0.000 0.997 139 F CB 1.117 39.914 39.000 -0.339 0.000 1.271 139 F HN 0.029 nan 8.300 nan 0.000 0.488 140 Y N 1.745 122.297 120.300 0.421 0.000 2.436 140 Y HA 0.463 5.013 4.550 -0.000 0.000 0.327 140 Y C -2.988 173.249 175.900 0.561 0.000 1.138 140 Y CA -2.254 56.129 58.100 0.471 0.000 1.042 140 Y CB 2.300 40.920 38.460 0.268 0.000 1.302 140 Y HN 0.505 nan 8.280 nan 0.000 0.439 141 P HA 0.143 nan 4.420 nan 0.000 0.279 141 P C -0.494 176.858 177.300 0.087 0.000 1.282 141 P CA -0.212 62.596 63.100 -0.486 0.000 0.788 141 P CB 0.990 32.428 31.700 -0.436 0.000 1.139 142 K N -0.998 119.227 120.400 -0.291 0.000 2.504 142 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 142 K C -0.186 176.393 176.600 -0.035 0.000 1.036 142 K CA 0.650 56.687 56.287 -0.417 0.000 0.984 142 K CB -0.297 31.467 32.500 -1.226 0.000 0.788 142 K HN 0.277 nan 8.250 nan 0.000 0.488 143 D N 1.610 121.996 120.400 -0.022 0.000 2.249 143 D HA 0.337 4.977 4.640 -0.000 0.000 0.246 143 D C -0.689 175.608 176.300 -0.005 0.000 1.114 143 D CA -0.217 53.764 54.000 -0.031 0.000 0.854 143 D CB 1.676 42.428 40.800 -0.079 0.000 1.132 143 D HN 0.153 nan 8.370 nan 0.000 0.461 144 I N 1.408 121.944 120.570 -0.057 0.000 2.842 144 I HA 0.193 4.363 4.170 -0.000 0.000 0.297 144 I C -1.666 174.385 176.117 -0.111 0.000 1.380 144 I CA -0.582 60.637 61.300 -0.134 0.000 1.018 144 I CB 2.305 40.006 38.000 -0.498 0.000 1.311 144 I HN 0.151 nan 8.210 nan 0.000 0.439 145 N N 4.448 123.086 118.700 -0.104 0.000 2.370 145 N HA 0.746 5.486 4.740 -0.000 0.000 0.303 145 N C -1.683 173.769 175.510 -0.096 0.000 1.103 145 N CA -0.551 52.454 53.050 -0.075 0.000 0.848 145 N CB 2.682 41.135 38.487 -0.055 0.000 1.235 145 N HN 0.311 nan 8.380 nan 0.000 0.496 146 V N 1.214 121.085 119.914 -0.072 0.000 2.686 146 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 146 V C -1.377 174.667 176.094 -0.085 0.000 1.065 146 V CA -0.549 61.680 62.300 -0.118 0.000 0.894 146 V CB 1.523 33.266 31.823 -0.133 0.000 1.004 146 V HN 0.650 nan 8.190 nan 0.000 0.424 147 K N 5.372 125.683 120.400 -0.148 0.000 2.371 147 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 147 K C -1.939 174.576 176.600 -0.141 0.000 0.934 147 K CA -0.678 55.572 56.287 -0.061 0.000 0.798 147 K CB 1.856 34.334 32.500 -0.036 0.000 1.204 147 K HN 0.702 nan 8.250 nan 0.000 0.427 148 W N 2.760 124.057 121.300 -0.004 0.000 2.551 148 W HA 0.454 5.114 4.660 -0.000 0.000 0.330 148 W C -0.226 176.277 176.519 -0.027 0.000 1.063 148 W CA -0.557 56.788 57.345 0.000 0.000 1.222 148 W CB 1.660 31.132 29.460 0.021 0.000 1.349 148 W HN 0.255 nan 8.180 nan 0.000 0.536 149 K N 3.335 123.860 120.400 0.208 0.000 2.371 149 K HA 0.625 4.944 4.320 -0.000 0.000 0.251 149 K C -1.184 175.410 176.600 -0.009 0.000 0.934 149 K CA -1.011 55.312 56.287 0.060 0.000 0.798 149 K CB 2.381 34.874 32.500 -0.011 0.000 1.204 149 K HN 0.379 nan 8.250 nan 0.000 0.427 150 I N 2.499 122.983 120.570 -0.143 0.000 2.411 150 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 150 I C -0.711 175.195 176.117 -0.352 0.000 1.012 150 I CA -0.411 60.660 61.300 -0.381 0.000 1.119 150 I CB 1.471 39.182 38.000 -0.482 0.000 1.261 150 I HN 0.627 nan 8.210 nan 0.000 0.448 151 D N 5.299 125.501 120.400 -0.331 0.000 2.723 151 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 151 D C 1.162 177.387 176.300 -0.126 0.000 1.138 151 D CA 1.739 55.624 54.000 -0.191 0.000 0.676 151 D CB -0.924 39.803 40.800 -0.121 0.000 1.069 151 D HN 1.138 nan 8.370 nan 0.000 0.430 152 G N -1.518 107.211 108.800 -0.117 0.000 2.205 152 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.261 152 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.261 152 G C 0.342 175.204 174.900 -0.064 0.000 0.980 152 G CA 0.528 45.582 45.100 -0.076 0.000 0.632 152 G HN 0.672 nan 8.290 nan 0.000 0.533 153 S N 0.576 116.228 115.700 -0.079 0.000 2.437 153 S HA 0.530 5.000 4.470 -0.000 0.000 0.305 153 S C 0.016 174.588 174.600 -0.046 0.000 1.109 153 S CA -0.503 57.660 58.200 -0.061 0.000 1.099 153 S CB 2.199 65.358 63.200 -0.069 0.000 1.004 153 S HN 0.523 nan 8.310 nan 0.000 0.475 154 E N 1.748 121.938 120.200 -0.018 0.000 2.413 154 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 154 E C -0.112 176.496 176.600 0.015 0.000 1.015 154 E CA -0.213 56.195 56.400 0.014 0.000 0.916 154 E CB 0.483 30.195 29.700 0.018 0.000 0.947 154 E HN 0.409 nan 8.360 nan 0.000 0.440 155 R N 2.266 122.799 120.500 0.054 0.000 2.575 155 R HA 0.131 4.470 4.340 -0.000 0.000 0.293 155 R C -0.355 175.989 176.300 0.073 0.000 0.983 155 R CA -0.142 55.981 56.100 0.038 0.000 0.887 155 R CB 1.015 31.323 30.300 0.015 0.000 1.184 155 R HN 0.697 nan 8.270 nan 0.000 0.445 156 Q N 1.446 121.269 119.800 0.040 0.000 2.210 156 Q HA 0.290 4.630 4.340 -0.000 0.000 0.252 156 Q C -0.276 175.734 176.000 0.017 0.000 0.811 156 Q CA -0.368 55.466 55.803 0.050 0.000 0.953 156 Q CB 0.481 29.247 28.738 0.047 0.000 1.136 156 Q HN 0.533 nan 8.270 nan 0.000 0.491 157 N N 0.759 119.457 118.700 -0.003 0.000 2.525 157 N HA 0.254 4.994 4.740 -0.000 0.000 0.271 157 N C 0.278 175.760 175.510 -0.046 0.000 1.194 157 N CA 0.756 53.796 53.050 -0.017 0.000 0.964 157 N CB 0.724 39.204 38.487 -0.012 0.000 1.126 157 N HN 0.439 nan 8.380 nan 0.000 0.452 158 G N 0.588 109.360 108.800 -0.047 0.000 2.168 158 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 158 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 158 G C -0.148 174.685 174.900 -0.112 0.000 0.997 158 G CA -0.012 45.045 45.100 -0.072 0.000 0.708 158 G HN 0.422 nan 8.290 nan 0.000 0.520 159 V N 1.062 120.927 119.914 -0.083 0.000 2.439 159 V HA 0.695 4.815 4.120 -0.000 0.000 0.282 159 V C 0.583 176.672 176.094 -0.008 0.000 1.039 159 V CA -0.459 61.794 62.300 -0.078 0.000 0.913 159 V CB 1.691 33.516 31.823 0.002 0.000 0.983 159 V HN 0.301 nan 8.190 nan 0.000 0.460 160 L N 5.151 126.375 121.223 0.002 0.000 2.410 160 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 160 L C -0.581 176.332 176.870 0.072 0.000 0.983 160 L CA -0.469 54.389 54.840 0.031 0.000 0.822 160 L CB 2.187 44.251 42.059 0.007 0.000 1.285 160 L HN 0.659 nan 8.230 nan 0.000 0.409 161 N N 1.103 119.853 118.700 0.084 0.000 2.335 161 N HA 0.725 5.465 4.740 -0.000 0.000 0.304 161 N C -1.012 174.554 175.510 0.094 0.000 1.135 161 N CA -0.518 52.595 53.050 0.106 0.000 0.817 161 N CB 2.379 40.934 38.487 0.113 0.000 1.294 161 N HN 0.494 nan 8.380 nan 0.000 0.497 165 D N 0.857 121.311 120.400 0.090 0.000 2.363 165 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 165 D C 0.473 176.788 176.300 0.026 0.000 1.236 165 D CA -0.100 53.960 54.000 0.100 0.000 0.927 165 D CB 0.536 41.367 40.800 0.051 0.000 1.150 165 D HN 0.714 nan 8.370 nan 0.000 0.458 166 Q N 0.604 120.376 119.800 -0.048 0.000 2.349 166 Q HA -0.050 4.290 4.340 -0.000 0.000 0.287 166 Q C -0.471 175.385 176.000 -0.240 0.000 1.044 166 Q CA 0.060 55.607 55.803 -0.426 0.000 0.918 166 Q CB 0.639 29.107 28.738 -0.451 0.000 1.242 166 Q HN 0.254 nan 8.270 nan 0.000 0.405 167 D N 1.210 121.447 120.400 -0.271 0.000 2.277 167 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 167 D C 0.457 176.676 176.300 -0.135 0.000 1.134 167 D CA 0.035 53.938 54.000 -0.163 0.000 0.863 167 D CB 1.249 41.956 40.800 -0.155 0.000 1.143 167 D HN 0.641 nan 8.370 nan 0.000 0.458 168 S N 3.296 118.943 115.700 -0.087 0.000 2.481 168 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 168 S C 1.637 176.198 174.600 -0.066 0.000 0.996 168 S CA 0.788 58.948 58.200 -0.066 0.000 0.942 168 S CB -0.156 63.023 63.200 -0.036 0.000 0.768 168 S HN 0.645 nan 8.310 nan 0.000 0.520 169 K N 2.658 123.017 120.400 -0.069 0.000 2.057 169 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 169 K C 1.062 177.621 176.600 -0.069 0.000 1.050 169 K CA 1.804 58.055 56.287 -0.059 0.000 0.935 169 K CB -0.276 32.191 32.500 -0.054 0.000 0.715 169 K HN 0.516 nan 8.250 nan 0.000 0.439 170 D N -1.600 118.746 120.400 -0.090 0.000 2.516 170 D HA 0.103 4.743 4.640 -0.000 0.000 0.241 170 D C -0.427 175.792 176.300 -0.134 0.000 1.246 170 D CA 0.085 54.028 54.000 -0.096 0.000 0.808 170 D CB 0.531 41.284 40.800 -0.078 0.000 1.147 170 D HN 0.122 nan 8.370 nan 0.000 0.527 171 S N -0.769 114.836 115.700 -0.159 0.000 3.490 171 S HA -0.165 4.305 4.470 -0.000 0.000 0.301 171 S C 0.561 175.009 174.600 -0.254 0.000 1.233 171 S CA 1.079 59.154 58.200 -0.209 0.000 0.914 171 S CB -2.686 60.388 63.200 -0.211 0.000 1.047 171 S HN 0.859 nan 8.310 nan 0.000 0.602 172 T N -1.356 113.049 114.554 -0.248 0.000 2.923 172 T HA 0.757 5.106 4.350 -0.000 0.000 0.281 172 T C -0.386 174.017 174.700 -0.495 0.000 0.995 172 T CA -0.685 61.278 62.100 -0.228 0.000 0.985 172 T CB 1.006 69.797 68.868 -0.129 0.000 1.114 172 T HN 0.149 nan 8.240 nan 0.000 0.548 173 Y N -0.322 119.763 120.300 -0.359 0.000 2.446 173 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 173 Y C 0.585 175.936 175.900 -0.916 0.000 1.055 173 Y CA -0.719 57.038 58.100 -0.572 0.000 1.101 173 Y CB 2.353 40.472 38.460 -0.569 0.000 1.221 173 Y HN 0.753 nan 8.280 nan 0.000 0.460 174 S N 3.457 118.968 115.700 -0.316 0.000 2.599 174 S HA 0.723 5.193 4.470 -0.000 0.000 0.294 174 S C -1.157 173.544 174.600 0.168 0.000 1.094 174 S CA -0.945 57.183 58.200 -0.121 0.000 0.931 174 S CB 1.915 65.110 63.200 -0.007 0.000 1.093 174 S HN 0.679 nan 8.310 nan 0.000 0.488 175 M N 1.742 121.572 119.600 0.383 0.000 2.484 175 M HA 0.616 5.096 4.480 -0.000 0.000 0.289 175 M C -1.606 174.894 176.300 0.333 0.000 1.206 175 M CA -0.370 55.139 55.300 0.349 0.000 0.892 175 M CB 2.132 34.966 32.600 0.390 0.000 1.712 175 M HN 0.622 nan 8.290 nan 0.000 0.462 176 S N 1.952 117.816 115.700 0.273 0.000 2.502 176 S HA 0.680 5.150 4.470 -0.000 0.000 0.304 176 S C -1.358 173.338 174.600 0.161 0.000 1.097 176 S CA -0.423 57.921 58.200 0.240 0.000 1.045 176 S CB 1.734 65.096 63.200 0.270 0.000 1.019 176 S HN 0.740 nan 8.310 nan 0.000 0.481 177 S N 2.835 118.627 115.700 0.153 0.000 2.500 177 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 177 S C -1.101 173.678 174.600 0.298 0.000 1.092 177 S CA -0.367 57.990 58.200 0.263 0.000 1.030 177 S CB 1.382 64.821 63.200 0.399 0.000 1.031 177 S HN 0.738 nan 8.310 nan 0.000 0.483 178 T N 4.629 119.277 114.554 0.155 0.000 2.840 178 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 178 T C -1.119 173.425 174.700 -0.261 0.000 0.991 178 T CA -0.410 61.672 62.100 -0.030 0.000 0.964 178 T CB 1.091 69.927 68.868 -0.054 0.000 0.954 178 T HN 0.539 nan 8.240 nan 0.000 0.438 179 L N 3.949 124.794 121.223 -0.629 0.000 2.265 179 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 179 L C -0.371 176.261 176.870 -0.397 0.000 1.033 179 L CA 0.283 54.689 54.840 -0.723 0.000 0.814 179 L CB 0.956 42.200 42.059 -1.358 0.000 1.203 179 L HN 0.550 nan 8.230 nan 0.000 0.423 180 T N 6.637 121.042 114.554 -0.248 0.000 2.779 180 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 180 T C -0.328 174.307 174.700 -0.107 0.000 0.987 180 T CA -0.296 61.708 62.100 -0.161 0.000 0.966 180 T CB 0.945 69.743 68.868 -0.116 0.000 0.933 180 T HN 0.509 nan 8.240 nan 0.000 0.442 181 L N 1.567 122.745 121.223 -0.075 0.000 2.277 181 L HA 0.670 5.010 4.340 -0.000 0.000 0.254 181 L C 0.775 177.645 176.870 0.001 0.000 1.044 181 L CA -1.426 53.407 54.840 -0.011 0.000 0.842 181 L CB 1.817 43.912 42.059 0.060 0.000 1.422 181 L HN 0.624 nan 8.230 nan 0.000 0.422 182 T N -3.064 111.511 114.554 0.034 0.000 2.868 182 T HA 0.112 4.462 4.350 -0.000 0.000 0.292 182 T C 0.822 175.566 174.700 0.074 0.000 1.028 182 T CA -0.474 61.649 62.100 0.037 0.000 1.059 182 T CB 1.218 70.110 68.868 0.040 0.000 0.991 182 T HN 0.775 nan 8.240 nan 0.000 0.531 183 K N 0.720 121.155 120.400 0.059 0.000 2.097 183 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 183 K C 1.089 177.779 176.600 0.150 0.000 1.049 183 K CA 1.778 58.125 56.287 0.100 0.000 0.933 183 K CB -0.358 32.179 32.500 0.062 0.000 0.717 183 K HN 0.621 nan 8.250 nan 0.000 0.442 184 D N 0.966 121.425 120.400 0.099 0.000 2.117 184 D HA -0.174 4.465 4.640 -0.000 0.000 0.197 184 D C 1.815 178.177 176.300 0.104 0.000 0.987 184 D CA 1.239 55.289 54.000 0.083 0.000 0.829 184 D CB -0.056 40.775 40.800 0.052 0.000 0.961 184 D HN 0.495 nan 8.370 nan 0.000 0.460 185 E N -0.776 119.505 120.200 0.136 0.000 2.072 185 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 185 E C 2.051 178.826 176.600 0.292 0.000 0.985 185 E CA 0.547 57.059 56.400 0.187 0.000 0.801 185 E CB -0.202 29.609 29.700 0.185 0.000 0.750 185 E HN 0.304 nan 8.360 nan 0.000 0.452 186 Y N 1.731 122.135 120.300 0.174 0.000 2.128 186 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 186 Y C 1.839 177.883 175.900 0.241 0.000 1.154 186 Y CA 1.953 60.187 58.100 0.222 0.000 1.149 186 Y CB -0.036 38.452 38.460 0.047 0.000 0.976 186 Y HN 0.036 nan 8.280 nan 0.000 0.505 187 E N 0.284 120.539 120.200 0.092 0.000 2.472 187 E HA -0.165 4.184 4.350 -0.000 0.000 0.200 187 E C 2.026 178.590 176.600 -0.060 0.000 1.046 187 E CA 0.662 57.056 56.400 -0.009 0.000 0.871 187 E CB -0.190 29.557 29.700 0.079 0.000 0.806 187 E HN 0.529 nan 8.360 nan 0.000 0.533 188 R N -0.577 119.880 120.500 -0.070 0.000 2.156 188 R HA 0.023 4.363 4.340 -0.000 0.000 0.207 188 R C 0.858 176.902 176.300 -0.427 0.000 1.040 188 R CA 0.497 56.456 56.100 -0.234 0.000 1.013 188 R CB 0.412 30.544 30.300 -0.281 0.000 0.931 188 R HN 0.138 nan 8.270 nan 0.000 0.465 189 H N -1.399 117.628 119.070 -0.072 0.000 2.615 189 H HA 0.245 4.801 4.556 -0.000 0.000 0.346 189 H C -0.063 175.168 175.328 -0.162 0.000 1.200 189 H CA -0.502 55.453 56.048 -0.155 0.000 1.264 189 H CB 1.873 31.468 29.762 -0.278 0.000 1.699 189 H HN 0.046 nan 8.280 nan 0.000 0.567 190 N N -0.319 118.327 118.700 -0.089 0.000 2.646 190 N HA -0.055 4.685 4.740 -0.000 0.000 0.214 190 N C -0.050 175.380 175.510 -0.133 0.000 1.042 190 N CA 0.092 53.104 53.050 -0.064 0.000 0.925 190 N CB 0.336 38.792 38.487 -0.052 0.000 1.383 190 N HN 0.439 nan 8.380 nan 0.000 0.439 191 S N 0.018 115.526 115.700 -0.319 0.000 2.480 191 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 191 S C -1.267 172.935 174.600 -0.662 0.000 1.180 191 S CA -0.657 57.340 58.200 -0.338 0.000 1.075 191 S CB 0.339 63.414 63.200 -0.208 0.000 0.996 191 S HN 0.166 nan 8.310 nan 0.000 0.487 192 Y N 0.955 120.993 120.300 -0.435 0.000 2.361 192 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 192 Y C 0.283 176.063 175.900 -0.199 0.000 0.965 192 Y CA -0.647 57.249 58.100 -0.339 0.000 1.091 192 Y CB 2.679 40.811 38.460 -0.547 0.000 1.182 192 Y HN 0.720 nan 8.280 nan 0.000 0.450 193 T N 2.364 116.991 114.554 0.122 0.000 2.886 193 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 193 T C -1.423 173.225 174.700 -0.087 0.000 1.012 193 T CA -0.561 61.550 62.100 0.020 0.000 0.982 193 T CB 1.299 70.144 68.868 -0.039 0.000 1.018 193 T HN 0.735 nan 8.240 nan 0.000 0.451 194 c N 3.492 121.928 118.600 -0.273 0.000 2.322 194 c HA 0.641 5.211 4.570 -0.000 0.000 0.324 194 c C -0.366 173.507 174.090 -0.362 0.000 1.284 194 c CA -0.353 55.599 56.329 -0.628 0.000 1.606 194 c CB -0.401 41.642 42.510 -0.778 0.000 2.251 194 c HN 0.944 nan 8.230 nan 0.000 0.502 195 E N 3.544 123.531 120.200 -0.355 0.000 2.218 195 E HA 0.597 4.947 4.350 -0.000 0.000 0.263 195 E C -0.824 175.659 176.600 -0.196 0.000 0.879 195 E CA -0.225 56.050 56.400 -0.208 0.000 0.762 195 E CB 1.890 31.505 29.700 -0.143 0.000 1.166 195 E HN 0.846 nan 8.360 nan 0.000 0.415 196 A N 2.323 125.051 122.820 -0.153 0.000 2.304 196 A HA 0.552 4.872 4.320 -0.000 0.000 0.323 196 A C -0.153 177.373 177.584 -0.096 0.000 1.195 196 A CA -0.672 51.281 52.037 -0.141 0.000 0.826 196 A CB 1.041 19.948 19.000 -0.155 0.000 1.184 196 A HN 0.510 nan 8.150 nan 0.000 0.496 197 T N 0.232 114.735 114.554 -0.086 0.000 2.809 197 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 197 T C -0.627 174.061 174.700 -0.021 0.000 1.015 197 T CA -0.407 61.663 62.100 -0.050 0.000 0.954 197 T CB 0.317 69.153 68.868 -0.053 0.000 0.950 197 T HN 0.730 nan 8.240 nan 0.000 0.450 198 H N 3.148 122.143 119.070 -0.125 0.000 2.637 198 H HA 0.328 4.884 4.556 -0.000 0.000 0.363 198 H C 1.077 176.365 175.328 -0.067 0.000 1.131 198 H CA -0.777 55.193 56.048 -0.129 0.000 1.183 198 H CB 2.350 32.015 29.762 -0.161 0.000 1.637 198 H HN 0.833 nan 8.280 nan 0.000 0.531 199 K N 1.531 121.624 120.400 -0.512 0.000 2.218 199 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 199 K C 1.078 177.578 176.600 -0.167 0.000 1.046 199 K CA 2.209 58.309 56.287 -0.311 0.000 0.933 199 K CB -0.243 32.055 32.500 -0.337 0.000 0.728 199 K HN 0.568 nan 8.250 nan 0.000 0.454 200 T N -2.050 112.440 114.554 -0.107 0.000 3.025 200 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 200 T C 0.785 175.524 174.700 0.065 0.000 1.126 200 T CA 0.558 62.711 62.100 0.087 0.000 1.105 200 T CB -0.035 69.014 68.868 0.302 0.000 0.884 200 T HN 0.148 nan 8.240 nan 0.000 0.522 201 S N -0.541 115.180 115.700 0.035 0.000 2.572 201 S HA 0.460 4.929 4.470 -0.000 0.000 0.274 201 S C 0.772 175.371 174.600 -0.002 0.000 1.150 201 S CA -0.282 57.932 58.200 0.024 0.000 0.944 201 S CB 1.902 65.124 63.200 0.036 0.000 1.071 201 S HN 0.284 nan 8.310 nan 0.000 0.479 202 T N 1.808 116.359 114.554 -0.004 0.000 3.023 202 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 202 T C 0.636 175.328 174.700 -0.013 0.000 1.093 202 T CA 1.172 63.265 62.100 -0.012 0.000 1.129 202 T CB -0.266 68.597 68.868 -0.010 0.000 0.899 202 T HN 0.670 nan 8.240 nan 0.000 0.491 203 S N 2.550 118.245 115.700 -0.008 0.000 2.454 203 S HA 0.674 5.144 4.470 -0.000 0.000 0.306 203 S C -2.818 171.774 174.600 -0.013 0.000 1.100 203 S CA -1.553 56.640 58.200 -0.012 0.000 1.087 203 S CB 1.667 64.862 63.200 -0.009 0.000 1.019 203 S HN 0.220 nan 8.310 nan 0.000 0.480 204 P HA 0.216 nan 4.420 nan 0.000 0.271 204 P C -0.496 176.784 177.300 -0.032 0.000 1.233 204 P CA -0.410 62.671 63.100 -0.032 0.000 0.789 204 P CB 0.427 32.099 31.700 -0.047 0.000 0.951 205 I N 0.953 121.498 120.570 -0.041 0.000 2.325 205 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 205 I C 0.055 176.134 176.117 -0.062 0.000 1.019 205 I CA -0.759 60.517 61.300 -0.040 0.000 1.302 205 I CB 1.232 39.211 38.000 -0.035 0.000 1.401 205 I HN -0.019 nan 8.210 nan 0.000 0.485 206 V N 7.098 126.982 119.914 -0.050 0.000 2.448 206 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 206 V C -0.086 175.979 176.094 -0.047 0.000 1.025 206 V CA -0.782 61.481 62.300 -0.062 0.000 0.859 206 V CB 1.925 33.718 31.823 -0.050 0.000 0.988 206 V HN 0.575 nan 8.190 nan 0.000 0.431 207 K N 2.687 123.050 120.400 -0.062 0.000 2.397 207 K HA 0.785 5.105 4.320 -0.000 0.000 0.253 207 K C -0.844 175.759 176.600 0.004 0.000 0.932 207 K CA -0.371 55.899 56.287 -0.028 0.000 0.795 207 K CB 2.280 34.758 32.500 -0.037 0.000 1.159 207 K HN 0.680 nan 8.250 nan 0.000 0.424 208 S N 1.484 117.218 115.700 0.056 0.000 2.661 208 S HA 0.819 5.289 4.470 -0.000 0.000 0.285 208 S C -1.288 173.444 174.600 0.220 0.000 1.138 208 S CA -0.781 57.470 58.200 0.085 0.000 0.855 208 S CB 1.215 64.422 63.200 0.011 0.000 1.136 208 S HN 0.506 nan 8.310 nan 0.000 0.484 209 F N -0.600 119.416 119.950 0.110 0.000 2.686 209 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 209 F C -1.371 174.527 175.800 0.163 0.000 1.128 209 F CA -1.046 57.022 58.000 0.113 0.000 0.946 209 F CB 0.915 39.980 39.000 0.109 0.000 1.336 209 F HN 0.323 nan 8.300 nan 0.000 0.457 210 N N 1.703 120.590 118.700 0.312 0.000 2.400 210 N HA 0.309 5.049 4.740 -0.000 0.000 0.288 210 N C -0.922 174.818 175.510 0.384 0.000 1.024 210 N CA -0.730 52.442 53.050 0.203 0.000 0.894 210 N CB 2.297 40.858 38.487 0.123 0.000 1.173 210 N HN 0.718 nan 8.380 nan 0.000 0.487 211 R N 1.560 122.246 120.500 0.310 0.000 2.640 211 R HA -0.102 4.238 4.340 -0.000 0.000 0.270 211 R C 0.765 177.180 176.300 0.192 0.000 1.024 211 R CA 0.589 56.864 56.100 0.291 0.000 1.085 211 R CB 0.084 30.408 30.300 0.040 0.000 0.963 211 R HN 0.794 nan 8.270 nan 0.000 0.426 212 N N 1.098 119.908 118.700 0.183 0.000 2.909 212 N HA -0.205 4.534 4.740 -0.000 0.000 0.242 212 N C -1.287 174.286 175.510 0.105 0.000 0.975 212 N CA 1.221 54.341 53.050 0.118 0.000 0.921 212 N CB -0.218 38.316 38.487 0.078 0.000 1.112 212 N HN 0.740 nan 8.380 nan 0.000 0.581 213 E N 0.717 120.999 120.200 0.137 0.000 2.222 213 E HA 0.261 4.611 4.350 -0.000 0.000 0.267 213 E C 0.036 176.698 176.600 0.104 0.000 0.884 213 E CA -0.572 55.896 56.400 0.113 0.000 0.764 213 E CB 2.347 32.120 29.700 0.122 0.000 1.169 213 E HN 0.327 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.045 59.018 0.044 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568