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 1t4k_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LAVSPGEKVT MScRSSRTRK NYLAWYQQKP GQSPTKLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAIYYcKQ SYDLPXTFGA DATA SEQUENCE GTKLELKRSD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 0.760 121.354 120.570 0.040 0.000 2.353 2 I HA 0.322 4.491 4.170 -0.000 0.000 0.293 2 I C -0.078 176.060 176.117 0.036 0.000 0.992 2 I CA -0.671 60.659 61.300 0.049 0.000 1.268 2 I CB 1.686 39.727 38.000 0.067 0.000 1.387 2 I HN 0.374 nan 8.210 nan 0.000 0.478 3 Q N 6.525 126.349 119.800 0.039 0.000 2.333 3 Q HA 0.433 4.773 4.340 -0.000 0.000 0.265 3 Q C -1.241 174.782 176.000 0.039 0.000 0.989 3 Q CA -0.896 54.930 55.803 0.039 0.000 0.842 3 Q CB 1.394 30.156 28.738 0.041 0.000 1.262 3 Q HN 0.491 nan 8.270 nan 0.000 0.451 4 M N 2.976 122.599 119.600 0.038 0.000 2.088 4 M HA 0.299 4.779 4.480 -0.000 0.000 0.346 4 M C -0.718 175.619 176.300 0.061 0.000 1.111 4 M CA -0.213 55.108 55.300 0.035 0.000 1.017 4 M CB 1.128 33.733 32.600 0.007 0.000 1.568 4 M HN 0.470 nan 8.290 nan 0.000 0.445 5 T N 3.644 118.239 114.554 0.067 0.000 2.771 5 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 5 T C -0.114 174.645 174.700 0.098 0.000 0.982 5 T CA -0.440 61.708 62.100 0.079 0.000 0.978 5 T CB 1.655 70.566 68.868 0.071 0.000 0.930 5 T HN 0.555 nan 8.240 nan 0.000 0.447 6 Q N 1.576 121.442 119.800 0.110 0.000 2.297 6 Q HA 0.742 5.082 4.340 -0.000 0.000 0.268 6 Q C -0.981 175.093 176.000 0.124 0.000 1.045 6 Q CA -0.645 55.243 55.803 0.140 0.000 0.861 6 Q CB 1.713 30.546 28.738 0.157 0.000 1.344 6 Q HN 0.667 nan 8.270 nan 0.000 0.452 7 S N 1.537 117.322 115.700 0.141 0.000 2.558 7 S HA 0.553 5.023 4.470 -0.000 0.000 0.277 7 S C -2.901 171.760 174.600 0.103 0.000 1.143 7 S CA -1.048 57.215 58.200 0.105 0.000 0.865 7 S CB 1.674 64.925 63.200 0.085 0.000 1.102 7 S HN 0.493 nan 8.310 nan 0.000 0.454 8 P HA 0.371 nan 4.420 nan 0.000 0.278 8 P C 0.349 177.686 177.300 0.061 0.000 1.266 8 P CA -0.376 62.760 63.100 0.059 0.000 0.807 8 P CB 0.907 32.633 31.700 0.043 0.000 1.094 9 S N 0.383 116.112 115.700 0.049 0.000 2.354 9 S HA -0.061 4.409 4.470 -0.000 0.000 0.219 9 S C 1.082 175.705 174.600 0.039 0.000 1.035 9 S CA 1.477 59.702 58.200 0.042 0.000 1.037 9 S CB -0.620 62.600 63.200 0.033 0.000 0.956 9 S HN 0.798 nan 8.310 nan 0.000 0.428 10 S N 0.116 115.839 115.700 0.037 0.000 2.521 10 S HA 0.736 5.206 4.470 -0.000 0.000 0.295 10 S C -1.042 173.585 174.600 0.045 0.000 1.098 10 S CA -0.913 57.312 58.200 0.042 0.000 0.999 10 S CB 1.531 64.750 63.200 0.032 0.000 1.034 10 S HN 0.252 nan 8.310 nan 0.000 0.483 11 L N 2.116 123.373 121.223 0.057 0.000 2.362 11 L HA 0.807 5.147 4.340 -0.000 0.000 0.275 11 L C -0.277 176.630 176.870 0.061 0.000 0.998 11 L CA -0.878 53.992 54.840 0.050 0.000 0.820 11 L CB 2.057 44.141 42.059 0.041 0.000 1.270 11 L HN 0.983 nan 8.230 nan 0.000 0.415 12 A N 3.902 126.755 122.820 0.055 0.000 2.303 12 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 12 A C -0.733 176.882 177.584 0.051 0.000 1.192 12 A CA -0.486 51.593 52.037 0.070 0.000 0.821 12 A CB 1.421 20.468 19.000 0.078 0.000 1.188 12 A HN 0.533 nan 8.150 nan 0.000 0.492 13 V N -0.469 119.473 119.914 0.048 0.000 3.188 13 V HA 0.842 4.962 4.120 -0.000 0.000 0.305 13 V C -0.298 175.803 176.094 0.012 0.000 1.232 13 V CA -0.707 61.606 62.300 0.022 0.000 1.043 13 V CB 1.601 33.428 31.823 0.007 0.000 1.068 13 V HN 0.728 nan 8.190 nan 0.000 0.439 14 S N 3.130 118.826 115.700 -0.005 0.000 2.489 14 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 14 S C -2.729 171.853 174.600 -0.029 0.000 1.151 14 S CA -1.065 57.122 58.200 -0.022 0.000 1.082 14 S CB 1.382 64.568 63.200 -0.023 0.000 1.019 14 S HN 0.903 nan 8.310 nan 0.000 0.492 15 P HA 0.056 nan 4.420 nan 0.000 0.260 15 P C 0.893 178.168 177.300 -0.042 0.000 1.172 15 P CA 1.097 64.173 63.100 -0.039 0.000 0.760 15 P CB 0.104 31.779 31.700 -0.042 0.000 0.773 16 G N 2.276 111.047 108.800 -0.049 0.000 2.307 16 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.210 16 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.210 16 G C 0.242 175.109 174.900 -0.055 0.000 1.005 16 G CA -0.254 44.815 45.100 -0.052 0.000 0.634 16 G HN 0.543 nan 8.290 nan 0.000 0.496 17 E N 0.454 120.624 120.200 -0.049 0.000 2.569 17 E HA 0.462 4.812 4.350 -0.000 0.000 0.258 17 E C 0.124 176.685 176.600 -0.065 0.000 1.390 17 E CA 0.240 56.611 56.400 -0.048 0.000 1.049 17 E CB 0.458 30.136 29.700 -0.036 0.000 1.009 17 E HN 0.331 nan 8.360 nan 0.000 0.580 18 K N 0.300 120.662 120.400 -0.062 0.000 2.468 18 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 18 K C -1.514 175.044 176.600 -0.071 0.000 0.932 18 K CA -0.544 55.695 56.287 -0.079 0.000 0.794 18 K CB 1.609 34.064 32.500 -0.075 0.000 1.241 18 K HN 0.357 nan 8.250 nan 0.000 0.428 19 V N -1.146 118.714 119.914 -0.089 0.000 3.188 19 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 19 V C -0.884 175.143 176.094 -0.112 0.000 1.232 19 V CA -0.843 61.409 62.300 -0.081 0.000 1.043 19 V CB 1.492 33.275 31.823 -0.066 0.000 1.068 19 V HN 0.941 nan 8.190 nan 0.000 0.439 20 T N -0.280 114.215 114.554 -0.098 0.000 2.916 20 T HA 0.823 5.173 4.350 -0.000 0.000 0.305 20 T C -0.750 173.893 174.700 -0.094 0.000 1.119 20 T CA -0.762 61.263 62.100 -0.124 0.000 1.008 20 T CB 1.967 70.779 68.868 -0.093 0.000 1.129 20 T HN 1.374 nan 8.240 nan 0.000 0.480 21 M N 0.629 120.151 119.600 -0.130 0.000 2.518 21 M HA 0.772 5.251 4.480 -0.000 0.000 0.300 21 M C -1.152 175.183 176.300 0.059 0.000 1.175 21 M CA -0.853 54.431 55.300 -0.026 0.000 0.890 21 M CB 2.373 34.967 32.600 -0.010 0.000 1.710 21 M HN 0.500 nan 8.290 nan 0.000 0.453 22 S N 0.995 116.800 115.700 0.175 0.000 2.593 22 S HA 0.688 5.158 4.470 -0.000 0.000 0.297 22 S C -1.221 173.606 174.600 0.378 0.000 1.112 22 S CA -0.713 57.649 58.200 0.271 0.000 1.043 22 S CB 1.908 65.208 63.200 0.168 0.000 1.054 22 S HN 0.820 nan 8.310 nan 0.000 0.516 23 c N 3.020 121.875 118.600 0.425 0.000 2.397 23 c HA 0.608 5.178 4.570 -0.000 0.000 0.325 23 c C -0.847 173.393 174.090 0.250 0.000 1.201 23 c CA -0.591 55.899 56.329 0.269 0.000 1.377 23 c CB -0.067 42.477 42.510 0.056 0.000 2.038 23 c HN 0.941 nan 8.230 nan 0.000 0.457 24 R N 4.120 124.721 120.500 0.168 0.000 2.409 24 R HA 0.486 4.826 4.340 -0.000 0.000 0.313 24 R C -0.193 176.175 176.300 0.113 0.000 0.953 24 R CA -0.093 56.102 56.100 0.158 0.000 0.849 24 R CB 1.951 32.321 30.300 0.117 0.000 1.171 24 R HN 0.860 nan 8.270 nan 0.000 0.458 25 S N 0.528 116.305 115.700 0.128 0.000 2.562 25 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 25 S C 1.302 175.945 174.600 0.072 0.000 1.281 25 S CA -0.703 57.545 58.200 0.080 0.000 1.045 25 S CB 1.755 65.003 63.200 0.079 0.000 0.962 25 S HN 0.677 nan 8.310 nan 0.000 0.503 26 S N 2.562 118.296 115.700 0.057 0.000 2.500 26 S HA -0.099 4.371 4.470 -0.000 0.000 0.239 26 S C 1.186 175.817 174.600 0.052 0.000 0.989 26 S CA 0.527 58.758 58.200 0.052 0.000 0.951 26 S CB -0.760 62.469 63.200 0.048 0.000 0.759 26 S HN 0.944 nan 8.310 nan 0.000 0.523 27 R N -0.838 119.699 120.500 0.062 0.000 1.228 27 R HA -0.162 4.178 4.340 -0.000 0.000 0.034 27 R C 1.458 177.771 176.300 0.022 0.000 0.957 27 R CA 1.901 58.028 56.100 0.046 0.000 1.982 27 R CB -2.631 27.707 30.300 0.064 0.000 0.191 27 R HN 0.638 nan 8.270 nan 0.000 0.729 28 T N 0.597 115.171 114.554 0.033 0.000 3.107 28 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 28 T C 0.657 175.286 174.700 -0.118 0.000 1.096 28 T CA 0.476 62.558 62.100 -0.031 0.000 1.012 28 T CB -0.260 68.610 68.868 0.004 0.000 0.977 28 T HN 0.569 nan 8.240 nan 0.000 0.527 29 R N 0.371 120.823 120.500 -0.081 0.000 3.502 29 R HA -0.198 4.142 4.340 -0.000 0.000 0.266 29 R C -0.826 175.351 176.300 -0.205 0.000 1.077 29 R CA 0.845 56.878 56.100 -0.111 0.000 0.718 29 R CB -2.765 27.477 30.300 -0.097 0.000 1.120 29 R HN 0.452 nan 8.270 nan 0.000 0.457 30 K N 0.815 121.044 120.400 -0.285 0.000 2.328 30 K HA 0.409 4.729 4.320 -0.000 0.000 0.246 30 K C -0.525 175.801 176.600 -0.457 0.000 0.955 30 K CA -1.011 54.971 56.287 -0.508 0.000 0.817 30 K CB 1.470 33.385 32.500 -0.975 0.000 1.208 30 K HN 0.177 nan 8.250 nan 0.000 0.432 31 N N 1.914 120.404 118.700 -0.350 0.000 2.419 31 N HA 0.186 4.926 4.740 -0.000 0.000 0.277 31 N C -1.226 174.134 175.510 -0.251 0.000 1.006 31 N CA -0.379 52.595 53.050 -0.127 0.000 0.923 31 N CB 0.962 39.574 38.487 0.208 0.000 1.140 31 N HN 0.367 nan 8.380 nan 0.000 0.488 32 Y N 2.485 122.839 120.300 0.090 0.000 2.751 32 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 32 Y C 0.103 175.965 175.900 -0.062 0.000 1.122 32 Y CA -0.352 57.819 58.100 0.118 0.000 1.367 32 Y CB 0.354 38.916 38.460 0.170 0.000 1.242 32 Y HN 0.347 nan 8.280 nan 0.000 0.505 33 L N 2.022 123.210 121.223 -0.058 0.000 2.513 33 L HA 0.956 5.296 4.340 -0.000 0.000 0.261 33 L C -1.485 175.239 176.870 -0.243 0.000 0.945 33 L CA -0.514 54.133 54.840 -0.322 0.000 0.848 33 L CB 1.639 43.210 42.059 -0.814 0.000 1.334 33 L HN 0.443 nan 8.230 nan 0.000 0.407 34 A N 3.051 125.675 122.820 -0.327 0.000 2.479 34 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 34 A C -2.374 174.945 177.584 -0.442 0.000 1.121 34 A CA -0.477 51.397 52.037 -0.272 0.000 0.743 34 A CB 1.220 20.078 19.000 -0.237 0.000 1.323 34 A HN 0.708 nan 8.150 nan 0.000 0.415 35 W N -0.181 121.034 121.300 -0.142 0.000 2.587 35 W HA 0.669 5.329 4.660 -0.000 0.000 0.324 35 W C -1.182 175.275 176.519 -0.104 0.000 1.040 35 W CA 0.065 57.403 57.345 -0.013 0.000 1.222 35 W CB 1.441 30.908 29.460 0.011 0.000 1.381 35 W HN 0.593 nan 8.180 nan 0.000 0.483 36 Y N 1.468 122.004 120.300 0.392 0.000 2.485 36 Y HA 0.365 4.915 4.550 -0.000 0.000 0.345 36 Y C -0.028 176.027 175.900 0.257 0.000 0.998 36 Y CA -1.210 57.062 58.100 0.286 0.000 1.059 36 Y CB 2.245 40.883 38.460 0.298 0.000 1.234 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 3.034 122.982 119.800 0.246 0.000 2.331 37 Q HA 0.332 4.671 4.340 -0.000 0.000 0.267 37 Q C -1.495 174.490 176.000 -0.024 0.000 1.006 37 Q CA -0.877 54.890 55.803 -0.059 0.000 0.818 37 Q CB 1.669 30.327 28.738 -0.135 0.000 1.276 37 Q HN 0.790 nan 8.270 nan 0.000 0.450 38 Q N 4.303 124.051 119.800 -0.087 0.000 2.454 38 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 38 Q C -1.212 174.746 176.000 -0.070 0.000 1.034 38 Q CA -0.448 55.346 55.803 -0.016 0.000 0.736 38 Q CB 1.015 29.814 28.738 0.102 0.000 1.210 38 Q HN 0.474 nan 8.270 nan 0.000 0.500 39 K N 3.597 123.965 120.400 -0.054 0.000 2.219 39 K HA 0.264 4.584 4.320 -0.000 0.000 0.258 39 K C -2.212 174.377 176.600 -0.017 0.000 1.008 39 K CA -1.530 54.733 56.287 -0.040 0.000 0.928 39 K CB 0.361 32.852 32.500 -0.015 0.000 0.983 39 K HN 0.490 nan 8.250 nan 0.000 0.484 40 P HA -0.081 nan 4.420 nan 0.000 0.265 40 P C 0.515 177.817 177.300 0.003 0.000 1.193 40 P CA 0.613 63.716 63.100 0.004 0.000 0.765 40 P CB 0.677 32.384 31.700 0.011 0.000 0.823 41 G N 1.822 110.625 108.800 0.005 0.000 2.245 41 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 41 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 41 G C 0.190 175.086 174.900 -0.006 0.000 0.985 41 G CA 0.137 45.237 45.100 0.001 0.000 0.625 41 G HN 0.621 nan 8.290 nan 0.000 0.536 42 Q N -0.194 119.601 119.800 -0.008 0.000 2.385 42 Q HA 0.693 5.033 4.340 -0.000 0.000 0.262 42 Q C -0.176 175.812 176.000 -0.021 0.000 1.050 42 Q CA -0.490 55.306 55.803 -0.012 0.000 0.903 42 Q CB 1.493 30.227 28.738 -0.006 0.000 1.325 42 Q HN 0.240 nan 8.270 nan 0.000 0.485 43 S N 1.254 116.939 115.700 -0.025 0.000 2.616 43 S HA 0.414 4.884 4.470 -0.000 0.000 0.277 43 S C -2.309 172.274 174.600 -0.029 0.000 1.234 43 S CA -1.054 57.119 58.200 -0.044 0.000 1.028 43 S CB 0.746 63.918 63.200 -0.048 0.000 0.988 43 S HN 0.331 nan 8.310 nan 0.000 0.522 44 P HA 0.232 nan 4.420 nan 0.000 0.269 44 P C -0.831 176.529 177.300 0.100 0.000 1.215 44 P CA -0.015 63.091 63.100 0.010 0.000 0.780 44 P CB 0.423 32.059 31.700 -0.107 0.000 0.898 45 T N 1.435 116.111 114.554 0.203 0.000 2.916 45 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 45 T C -0.561 174.304 174.700 0.276 0.000 1.031 45 T CA -0.849 61.376 62.100 0.209 0.000 0.993 45 T CB 1.263 70.183 68.868 0.087 0.000 1.045 45 T HN 0.240 nan 8.240 nan 0.000 0.454 46 K N 2.830 123.333 120.400 0.172 0.000 2.379 46 K HA 0.195 4.515 4.320 -0.000 0.000 0.284 46 K C 0.126 176.645 176.600 -0.136 0.000 1.044 46 K CA -0.474 55.638 56.287 -0.292 0.000 0.974 46 K CB 0.465 32.714 32.500 -0.419 0.000 0.962 46 K HN 0.277 nan 8.250 nan 0.000 0.474 47 L N 5.317 126.461 121.223 -0.132 0.000 2.221 47 L HA 0.304 4.644 4.340 -0.000 0.000 0.202 47 L C 0.821 177.690 176.870 -0.002 0.000 1.074 47 L CA 0.940 55.727 54.840 -0.088 0.000 0.795 47 L CB -0.140 41.812 42.059 -0.179 0.000 0.960 47 L HN 0.706 nan 8.230 nan 0.000 0.458 48 I N -1.250 119.343 120.570 0.038 0.000 2.752 48 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 48 I C -1.566 174.623 176.117 0.120 0.000 1.219 48 I CA -0.894 60.477 61.300 0.118 0.000 1.030 48 I CB 2.241 40.329 38.000 0.146 0.000 1.259 48 I HN 0.079 nan 8.210 nan 0.000 0.423 49 Y N 3.897 124.131 120.300 -0.110 0.000 2.598 49 Y HA 0.681 5.231 4.550 -0.000 0.000 0.340 49 Y C -0.814 175.085 175.900 -0.001 0.000 1.038 49 Y CA -1.936 56.058 58.100 -0.176 0.000 1.100 49 Y CB 0.390 38.602 38.460 -0.414 0.000 1.281 49 Y HN 0.704 nan 8.280 nan 0.000 0.488 50 W N 1.048 122.338 121.300 -0.017 0.000 5.361 50 W HA -0.214 4.446 4.660 -0.000 0.000 0.385 50 W C 1.165 177.625 176.519 -0.098 0.000 1.458 50 W CA 2.154 59.415 57.345 -0.141 0.000 0.922 50 W CB -2.044 27.286 29.460 -0.216 0.000 2.606 50 W HN 1.556 nan 8.180 nan 0.000 1.450 51 A N -1.886 121.028 122.820 0.157 0.000 4.411 51 A HA -0.336 3.983 4.320 -0.000 0.000 0.252 51 A C 1.315 179.055 177.584 0.260 0.000 0.659 51 A CA 3.440 55.622 52.037 0.241 0.000 1.147 51 A CB -1.805 17.439 19.000 0.408 0.000 1.142 51 A HN 1.749 nan 8.150 nan 0.000 0.682 52 S N -2.738 113.044 115.700 0.138 0.000 2.745 52 S HA 0.500 4.970 4.470 -0.000 0.000 0.232 52 S C -0.309 174.281 174.600 -0.017 0.000 0.804 52 S CA 0.617 58.866 58.200 0.081 0.000 1.071 52 S CB -0.161 63.088 63.200 0.082 0.000 1.480 52 S HN 1.000 nan 8.310 nan 0.000 0.467 53 T N 2.982 117.450 114.554 -0.143 0.000 2.934 53 T HA 0.409 4.759 4.350 -0.000 0.000 0.328 53 T C -0.053 174.515 174.700 -0.220 0.000 1.068 53 T CA -0.610 61.305 62.100 -0.308 0.000 1.018 53 T CB 0.706 69.092 68.868 -0.804 0.000 1.009 53 T HN 0.390 nan 8.240 nan 0.000 0.471 54 R N 2.251 122.732 120.500 -0.032 0.000 2.585 54 R HA 0.125 4.465 4.340 -0.000 0.000 0.275 54 R C 0.756 177.140 176.300 0.139 0.000 1.018 54 R CA -0.244 55.893 56.100 0.062 0.000 1.072 54 R CB 0.563 30.910 30.300 0.078 0.000 0.953 54 R HN 0.503 nan 8.270 nan 0.000 0.419 55 E N 1.084 121.384 120.200 0.167 0.000 2.391 55 E HA 0.019 4.368 4.350 -0.000 0.000 0.255 55 E C -0.201 176.457 176.600 0.097 0.000 1.187 55 E CA 0.100 56.597 56.400 0.163 0.000 0.941 55 E CB 0.748 30.480 29.700 0.052 0.000 1.010 55 E HN 0.442 nan 8.360 nan 0.000 0.458 56 S N 0.166 115.898 115.700 0.053 0.000 2.506 56 S HA 0.280 4.750 4.470 -0.000 0.000 0.291 56 S C 0.897 175.521 174.600 0.040 0.000 1.230 56 S CA 0.697 58.921 58.200 0.040 0.000 1.107 56 S CB -0.039 63.169 63.200 0.013 0.000 0.942 56 S HN 0.693 nan 8.310 nan 0.000 0.502 57 G N 2.302 111.133 108.800 0.052 0.000 2.195 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 57 G C 0.098 175.046 174.900 0.080 0.000 0.990 57 G CA -0.259 44.875 45.100 0.055 0.000 0.639 57 G HN 0.670 nan 8.290 nan 0.000 0.514 58 V N 3.912 123.883 119.914 0.095 0.000 2.555 58 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 58 V C -0.668 175.533 176.094 0.179 0.000 1.044 58 V CA -0.941 61.449 62.300 0.150 0.000 1.026 58 V CB 1.100 33.003 31.823 0.134 0.000 0.981 58 V HN 0.325 nan 8.190 nan 0.000 0.480 59 P HA 0.090 nan 4.420 nan 0.000 0.270 59 P C 0.389 177.752 177.300 0.105 0.000 1.223 59 P CA -0.207 62.974 63.100 0.135 0.000 0.785 59 P CB 0.921 32.670 31.700 0.083 0.000 0.923 60 D N 1.521 121.935 120.400 0.024 0.000 2.149 60 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 60 D C 1.794 178.064 176.300 -0.051 0.000 0.990 60 D CA 1.403 55.403 54.000 0.001 0.000 0.839 60 D CB 0.003 40.792 40.800 -0.018 0.000 0.948 60 D HN 0.415 nan 8.370 nan 0.000 0.460 61 R N -0.131 120.275 120.500 -0.157 0.000 2.226 61 R HA -0.121 4.219 4.340 -0.000 0.000 0.246 61 R C 0.547 176.649 176.300 -0.330 0.000 1.161 61 R CA 0.515 56.441 56.100 -0.290 0.000 0.997 61 R CB -0.344 29.685 30.300 -0.451 0.000 0.870 61 R HN 0.090 nan 8.270 nan 0.000 0.465 62 F N 0.037 119.951 119.950 -0.061 0.000 2.424 62 F HA 0.272 4.799 4.527 -0.000 0.000 0.356 62 F C 0.563 176.305 175.800 -0.096 0.000 1.110 62 F CA -0.288 57.656 58.000 -0.094 0.000 1.161 62 F CB 1.560 40.528 39.000 -0.054 0.000 1.115 62 F HN -0.278 nan 8.300 nan 0.000 0.507 63 T N 2.728 117.310 114.554 0.047 0.000 2.991 63 T HA 0.680 5.030 4.350 -0.000 0.000 0.303 63 T C -0.327 174.323 174.700 -0.083 0.000 1.015 63 T CA -0.582 61.510 62.100 -0.012 0.000 1.007 63 T CB 0.734 69.585 68.868 -0.030 0.000 1.034 63 T HN 0.830 nan 8.240 nan 0.000 0.446 64 G N 2.423 111.202 108.800 -0.036 0.000 2.400 64 G HA2 0.699 4.659 3.960 -0.000 0.000 0.333 64 G HA3 0.699 4.659 3.960 -0.000 0.000 0.333 64 G C -0.551 174.411 174.900 0.103 0.000 1.143 64 G CA -0.390 44.709 45.100 -0.003 0.000 0.914 64 G HN 1.132 nan 8.290 nan 0.000 0.480 65 S N -0.515 115.287 115.700 0.170 0.000 2.656 65 S HA 0.951 5.421 4.470 -0.000 0.000 0.273 65 S C -0.125 174.594 174.600 0.199 0.000 1.168 65 S CA 0.025 58.312 58.200 0.145 0.000 0.817 65 S CB 1.631 64.858 63.200 0.045 0.000 1.146 65 S HN 2.597 nan 8.310 nan 0.000 0.475 66 G N -0.279 108.522 108.800 0.003 0.000 2.440 66 G HA2 0.428 4.388 3.960 -0.000 0.000 0.684 66 G HA3 0.428 4.388 3.960 -0.000 0.000 0.684 66 G C -0.671 173.871 174.900 -0.597 0.000 1.309 66 G CA -0.111 44.791 45.100 -0.330 0.000 0.931 66 G HN 1.861 nan 8.290 nan 0.000 0.612 67 S N -0.977 114.152 115.700 -0.951 0.000 2.552 67 S HA 0.828 5.297 4.470 -0.000 0.000 0.272 67 S C 1.038 175.268 174.600 -0.618 0.000 1.150 67 S CA 1.338 59.149 58.200 -0.649 0.000 0.849 67 S CB 1.026 64.067 63.200 -0.264 0.000 1.113 67 S HN 2.979 nan 8.310 nan 0.000 0.458 68 G N 2.860 111.507 108.800 -0.255 0.000 2.889 68 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.308 68 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.308 68 G C 0.858 175.773 174.900 0.026 0.000 1.248 68 G CA 1.076 46.111 45.100 -0.109 0.000 0.982 68 G HN 1.256 nan 8.290 nan 0.000 0.571 69 T N 1.161 115.688 114.554 -0.046 0.000 2.985 69 T HA 0.382 4.732 4.350 -0.000 0.000 0.254 69 T C -0.273 174.505 174.700 0.130 0.000 1.021 69 T CA 0.947 63.114 62.100 0.112 0.000 0.957 69 T CB 0.267 69.165 68.868 0.050 0.000 1.047 69 T HN 0.445 nan 8.240 nan 0.000 0.511 70 D N 0.727 121.036 120.400 -0.151 0.000 2.391 70 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 70 D C -1.052 175.071 176.300 -0.295 0.000 1.069 70 D CA -0.245 53.716 54.000 -0.065 0.000 0.831 70 D CB 1.136 41.897 40.800 -0.065 0.000 1.204 70 D HN 0.057 nan 8.370 nan 0.000 0.503 71 F N 0.104 120.129 119.950 0.126 0.000 2.629 71 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 71 F C 0.255 176.238 175.800 0.305 0.000 1.081 71 F CA -0.797 57.330 58.000 0.212 0.000 0.954 71 F CB 2.185 41.342 39.000 0.261 0.000 1.337 71 F HN 0.168 nan 8.300 nan 0.000 0.474 72 T N -0.376 114.461 114.554 0.472 0.000 2.894 72 T HA 0.726 5.076 4.350 -0.000 0.000 0.309 72 T C -1.988 172.601 174.700 -0.185 0.000 1.208 72 T CA -0.738 61.477 62.100 0.191 0.000 1.016 72 T CB 1.900 70.800 68.868 0.052 0.000 1.192 72 T HN 0.635 nan 8.240 nan 0.000 0.491 73 L N 1.173 122.001 121.223 -0.658 0.000 2.346 73 L HA 0.872 5.212 4.340 -0.000 0.000 0.274 73 L C -0.732 175.864 176.870 -0.457 0.000 1.007 73 L CA 0.078 54.378 54.840 -0.900 0.000 0.818 73 L CB 2.211 43.284 42.059 -1.643 0.000 1.284 73 L HN 1.064 nan 8.230 nan 0.000 0.424 74 T N 5.021 119.392 114.554 -0.306 0.000 2.912 74 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 74 T C -0.996 173.613 174.700 -0.151 0.000 1.052 74 T CA -0.173 61.809 62.100 -0.197 0.000 0.996 74 T CB 1.402 70.186 68.868 -0.140 0.000 1.070 74 T HN 0.309 nan 8.240 nan 0.000 0.465 75 I N 2.474 122.936 120.570 -0.180 0.000 2.382 75 I HA 0.276 4.445 4.170 -0.000 0.000 0.286 75 I C 1.586 177.572 176.117 -0.219 0.000 1.002 75 I CA -0.472 60.668 61.300 -0.267 0.000 1.135 75 I CB 1.539 39.362 38.000 -0.294 0.000 1.288 75 I HN 0.807 nan 8.210 nan 0.000 0.448 76 S N 3.967 119.536 115.700 -0.218 0.000 2.378 76 S HA -0.148 4.321 4.470 -0.000 0.000 0.221 76 S C 0.915 175.430 174.600 -0.141 0.000 1.037 76 S CA 1.288 59.395 58.200 -0.155 0.000 1.069 76 S CB -0.529 62.587 63.200 -0.141 0.000 1.006 76 S HN 0.714 nan 8.310 nan 0.000 0.423 77 S N 1.438 117.040 115.700 -0.162 0.000 2.532 77 S HA 0.550 5.020 4.470 -0.000 0.000 0.256 77 S C -0.588 173.925 174.600 -0.145 0.000 1.298 77 S CA -0.685 57.439 58.200 -0.127 0.000 1.166 77 S CB 0.809 63.948 63.200 -0.102 0.000 1.022 77 S HN 0.771 nan 8.310 nan 0.000 0.480 78 V N 4.401 124.238 119.914 -0.129 0.000 2.486 78 V HA 0.042 4.162 4.120 -0.000 0.000 0.290 78 V C 0.336 176.388 176.094 -0.070 0.000 0.991 78 V CA 0.881 63.118 62.300 -0.105 0.000 1.142 78 V CB -0.257 31.531 31.823 -0.058 0.000 0.926 78 V HN 0.955 nan 8.190 nan 0.000 0.472 79 Q N 4.725 124.486 119.800 -0.065 0.000 2.179 79 Q HA 0.547 4.887 4.340 -0.000 0.000 0.174 79 Q C 1.388 177.386 176.000 -0.005 0.000 1.044 79 Q CA -0.143 55.638 55.803 -0.037 0.000 1.105 79 Q CB 0.901 29.616 28.738 -0.037 0.000 1.213 79 Q HN 0.838 nan 8.270 nan 0.000 0.574 80 A N 0.350 123.168 122.820 -0.003 0.000 1.903 80 A HA -0.157 4.163 4.320 -0.000 0.000 0.213 80 A C 1.728 179.328 177.584 0.026 0.000 1.185 80 A CA 1.528 53.566 52.037 0.001 0.000 0.628 80 A CB -0.594 18.396 19.000 -0.016 0.000 0.830 80 A HN 0.846 nan 8.150 nan 0.000 0.446 81 E N 0.153 120.375 120.200 0.037 0.000 2.463 81 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 81 E C 0.221 176.892 176.600 0.117 0.000 1.045 81 E CA 1.353 57.789 56.400 0.061 0.000 0.872 81 E CB -0.357 29.381 29.700 0.063 0.000 0.797 81 E HN 0.480 nan 8.360 nan 0.000 0.538 82 D N 0.703 121.191 120.400 0.146 0.000 2.349 82 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 82 D C 0.381 176.836 176.300 0.258 0.000 1.029 82 D CA 0.064 54.231 54.000 0.278 0.000 0.879 82 D CB 0.070 41.025 40.800 0.260 0.000 0.906 82 D HN 0.268 nan 8.370 nan 0.000 0.528 83 L N 0.674 121.978 121.223 0.136 0.000 2.584 83 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 83 L C -0.118 176.785 176.870 0.054 0.000 1.195 83 L CA 0.039 54.938 54.840 0.097 0.000 0.920 83 L CB -0.106 41.975 42.059 0.037 0.000 1.173 83 L HN 0.059 nan 8.230 nan 0.000 0.489 84 A N 4.915 127.753 122.820 0.030 0.000 2.361 84 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 84 A C -1.838 175.634 177.584 -0.186 0.000 1.036 84 A CA -0.537 51.422 52.037 -0.130 0.000 0.589 84 A CB 0.162 18.980 19.000 -0.303 0.000 1.418 84 A HN 0.703 nan 8.150 nan 0.000 0.539 85 I N 0.148 120.546 120.570 -0.287 0.000 2.378 85 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 85 I C -1.655 174.192 176.117 -0.450 0.000 0.992 85 I CA -0.578 60.564 61.300 -0.264 0.000 1.154 85 I CB 0.992 38.874 38.000 -0.196 0.000 1.315 85 I HN 0.475 nan 8.210 nan 0.000 0.448 86 Y N 6.870 127.092 120.300 -0.130 0.000 2.360 86 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 86 Y C -0.984 174.890 175.900 -0.044 0.000 1.039 86 Y CA -0.112 58.005 58.100 0.029 0.000 1.109 86 Y CB 1.287 39.824 38.460 0.129 0.000 1.201 86 Y HN 0.433 nan 8.280 nan 0.000 0.458 87 Y N 1.153 121.724 120.300 0.451 0.000 2.536 87 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 87 Y C -0.262 175.836 175.900 0.330 0.000 1.000 87 Y CA -1.432 56.897 58.100 0.381 0.000 1.051 87 Y CB 1.627 40.300 38.460 0.355 0.000 1.259 87 Y HN 0.698 nan 8.280 nan 0.000 0.468 88 c N 0.932 119.643 118.600 0.184 0.000 2.456 88 c HA 0.856 5.426 4.570 -0.000 0.000 0.325 88 c C -0.737 173.227 174.090 -0.210 0.000 1.217 88 c CA -1.317 54.771 56.329 -0.402 0.000 1.687 88 c CB 0.957 42.790 42.510 -1.129 0.000 2.270 88 c HN 0.934 nan 8.230 nan 0.000 0.499 89 K N 2.635 122.830 120.400 -0.341 0.000 2.463 89 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 89 K C -0.574 175.796 176.600 -0.384 0.000 0.942 89 K CA -0.091 55.869 56.287 -0.546 0.000 0.814 89 K CB 1.338 33.390 32.500 -0.746 0.000 1.122 89 K HN 0.927 nan 8.250 nan 0.000 0.425 90 Q N 1.802 121.408 119.800 -0.324 0.000 2.235 90 Q HA 0.252 4.592 4.340 -0.000 0.000 0.250 90 Q C -0.160 175.782 176.000 -0.097 0.000 0.909 90 Q CA -0.403 55.290 55.803 -0.184 0.000 0.910 90 Q CB 1.966 30.628 28.738 -0.127 0.000 1.223 90 Q HN 0.438 nan 8.270 nan 0.000 0.432 91 S N 1.856 117.574 115.700 0.031 0.000 2.711 91 S HA 0.145 4.615 4.470 -0.000 0.000 0.247 91 S C -0.369 174.276 174.600 0.075 0.000 1.079 91 S CA -0.517 57.706 58.200 0.039 0.000 1.050 91 S CB -0.253 62.997 63.200 0.084 0.000 0.885 91 S HN 0.714 nan 8.310 nan 0.000 0.498 92 Y N 2.045 122.347 120.300 0.004 0.000 2.365 92 Y HA 0.349 4.899 4.550 -0.000 0.000 0.293 92 Y C 0.191 176.065 175.900 -0.042 0.000 1.119 92 Y CA 0.730 58.839 58.100 0.015 0.000 1.203 92 Y CB 0.361 38.865 38.460 0.073 0.000 1.026 92 Y HN 0.469 nan 8.280 nan 0.000 0.549 93 D N -0.536 119.830 120.400 -0.057 0.000 2.688 93 D HA 0.233 4.873 4.640 -0.000 0.000 0.210 93 D C -1.390 174.871 176.300 -0.065 0.000 1.333 93 D CA -0.324 53.595 54.000 -0.135 0.000 0.920 93 D CB 0.562 41.266 40.800 -0.161 0.000 1.554 93 D HN 0.094 nan 8.370 nan 0.000 0.579 94 L N 2.493 123.671 121.223 -0.075 0.000 3.386 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.594 94 L C -1.803 175.039 176.870 -0.048 0.000 1.013 94 L CA -0.404 54.405 54.840 -0.052 0.000 1.191 94 L CB -0.966 41.071 42.059 -0.037 0.000 1.210 94 L HN 0.477 nan 8.230 nan 0.000 0.684 98 F N 1.098 121.029 119.950 -0.031 0.000 2.470 98 F HA 0.704 5.231 4.527 -0.000 0.000 0.329 98 F C 1.269 177.093 175.800 0.041 0.000 1.072 98 F CA -0.271 57.720 58.000 -0.016 0.000 0.989 98 F CB 1.376 40.327 39.000 -0.081 0.000 1.193 98 F HN 0.736 nan 8.300 nan 0.000 0.481 99 G N 0.173 109.154 108.800 0.301 0.000 2.599 99 G HA2 0.415 4.375 3.960 -0.000 0.000 0.264 99 G HA3 0.415 4.375 3.960 -0.000 0.000 0.264 99 G C 0.614 175.707 174.900 0.323 0.000 1.200 99 G CA -0.141 45.098 45.100 0.232 0.000 0.896 99 G HN 0.897 nan 8.290 nan 0.000 0.536 100 A N -0.545 122.405 122.820 0.218 0.000 2.067 100 A HA 0.472 4.791 4.320 -0.000 0.000 0.219 100 A C 1.577 179.274 177.584 0.187 0.000 1.158 100 A CA 1.699 53.856 52.037 0.201 0.000 0.661 100 A CB -0.906 18.168 19.000 0.123 0.000 0.801 100 A HN 2.599 nan 8.150 nan 0.000 0.452 101 G N -2.955 105.904 108.800 0.098 0.000 2.675 101 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 101 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 101 G C -0.495 174.341 174.900 -0.107 0.000 1.215 101 G CA -0.349 44.595 45.100 -0.259 0.000 0.777 101 G HN 0.650 nan 8.290 nan 0.000 0.638 102 T N 2.489 116.992 114.554 -0.084 0.000 2.815 102 T HA 0.486 4.836 4.350 -0.000 0.000 0.289 102 T C 0.065 174.803 174.700 0.063 0.000 1.000 102 T CA -0.621 61.508 62.100 0.049 0.000 0.958 102 T CB 1.450 70.404 68.868 0.144 0.000 0.944 102 T HN 0.544 nan 8.240 nan 0.000 0.442 103 K N 3.927 124.353 120.400 0.043 0.000 2.250 103 K HA 0.267 4.587 4.320 -0.000 0.000 0.285 103 K C -0.698 175.968 176.600 0.109 0.000 1.097 103 K CA -0.820 55.500 56.287 0.055 0.000 0.913 103 K CB 0.099 32.618 32.500 0.033 0.000 1.179 103 K HN 0.457 nan 8.250 nan 0.000 0.462 104 L N 4.761 126.091 121.223 0.178 0.000 2.283 104 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 104 L C -0.291 176.664 176.870 0.143 0.000 1.073 104 L CA 0.353 55.303 54.840 0.184 0.000 0.822 104 L CB 0.477 42.717 42.059 0.301 0.000 1.186 104 L HN 0.497 nan 8.230 nan 0.000 0.436 105 E N 3.988 124.259 120.200 0.119 0.000 2.212 105 E HA 0.462 4.812 4.350 -0.000 0.000 0.270 105 E C -1.395 175.272 176.600 0.112 0.000 0.956 105 E CA -1.045 55.431 56.400 0.127 0.000 0.825 105 E CB 2.355 32.151 29.700 0.161 0.000 1.167 105 E HN 0.389 nan 8.360 nan 0.000 0.400 106 L N 1.941 123.223 121.223 0.098 0.000 2.317 106 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 106 L C -0.871 176.034 176.870 0.058 0.000 1.024 106 L CA -0.297 54.575 54.840 0.054 0.000 0.810 106 L CB 1.041 43.102 42.059 0.003 0.000 1.240 106 L HN 0.365 nan 8.230 nan 0.000 0.427 107 K N 4.800 125.208 120.400 0.014 0.000 2.130 107 K HA 0.684 5.004 4.320 -0.000 0.000 0.268 107 K C -0.641 175.823 176.600 -0.226 0.000 0.983 107 K CA -0.626 55.639 56.287 -0.036 0.000 0.893 107 K CB 1.637 34.159 32.500 0.038 0.000 1.066 107 K HN 0.681 nan 8.250 nan 0.000 0.450 108 R N -0.989 119.195 120.500 -0.526 0.000 2.844 108 R HA 0.381 4.721 4.340 -0.000 0.000 0.264 108 R C -0.910 175.137 176.300 -0.422 0.000 1.077 108 R CA -0.981 54.844 56.100 -0.458 0.000 0.953 108 R CB 0.507 30.510 30.300 -0.495 0.000 1.272 108 R HN 0.607 nan 8.270 nan 0.000 0.447 109 S N -0.121 115.446 115.700 -0.222 0.000 2.614 109 S HA 0.222 4.692 4.470 -0.000 0.000 0.265 109 S C -0.464 174.158 174.600 0.037 0.000 1.303 109 S CA -0.718 57.446 58.200 -0.060 0.000 1.000 109 S CB 0.571 63.757 63.200 -0.024 0.000 0.935 109 S HN 0.506 nan 8.310 nan 0.000 0.551 110 D N 0.916 121.407 120.400 0.152 0.000 2.400 110 D HA 0.504 5.144 4.640 -0.000 0.000 0.238 110 D C -0.193 176.223 176.300 0.193 0.000 1.157 110 D CA 0.727 54.868 54.000 0.234 0.000 0.889 110 D CB 0.333 41.196 40.800 0.106 0.000 1.199 110 D HN 0.895 nan 8.370 nan 0.000 0.436 111 A N 0.618 123.609 122.820 0.285 0.000 2.465 111 A HA 0.670 4.990 4.320 -0.000 0.000 0.292 111 A C -0.609 177.229 177.584 0.425 0.000 1.041 111 A CA -0.710 51.493 52.037 0.277 0.000 0.718 111 A CB 1.217 20.373 19.000 0.260 0.000 1.266 111 A HN 0.598 nan 8.150 nan 0.000 0.403 112 A N 4.007 127.026 122.820 0.332 0.000 2.407 112 A HA 0.757 5.077 4.320 -0.000 0.000 0.248 112 A C -2.129 175.627 177.584 0.286 0.000 1.082 112 A CA -1.155 51.123 52.037 0.401 0.000 0.785 112 A CB -0.210 18.939 19.000 0.249 0.000 1.020 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.298 nan 4.420 nan 0.000 0.278 113 P C -0.650 176.676 177.300 0.043 0.000 1.258 113 P CA -0.174 62.973 63.100 0.078 0.000 0.811 113 P CB 0.923 32.472 31.700 -0.252 0.000 1.063 114 T N 0.794 115.385 114.554 0.062 0.000 2.743 114 T HA 0.332 4.681 4.350 -0.000 0.000 0.292 114 T C 0.036 174.756 174.700 0.032 0.000 0.972 114 T CA -0.353 61.777 62.100 0.049 0.000 0.967 114 T CB 0.285 69.196 68.868 0.072 0.000 0.926 114 T HN 0.089 nan 8.240 nan 0.000 0.459 115 V N 3.225 123.134 119.914 -0.008 0.000 2.481 115 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 115 V C 0.213 176.295 176.094 -0.020 0.000 1.042 115 V CA -0.668 61.614 62.300 -0.029 0.000 0.928 115 V CB 1.586 33.348 31.823 -0.103 0.000 0.986 115 V HN 0.895 nan 8.190 nan 0.000 0.462 116 S N 4.740 120.449 115.700 0.014 0.000 2.614 116 S HA 0.640 5.110 4.470 -0.000 0.000 0.288 116 S C -0.641 173.823 174.600 -0.227 0.000 1.137 116 S CA -0.362 57.780 58.200 -0.097 0.000 0.992 116 S CB 1.614 64.900 63.200 0.143 0.000 1.026 116 S HN 0.701 nan 8.310 nan 0.000 0.486 117 I N 3.121 123.439 120.570 -0.419 0.000 2.562 117 I HA 0.670 4.840 4.170 -0.000 0.000 0.301 117 I C -1.823 173.961 176.117 -0.556 0.000 1.003 117 I CA -1.081 60.075 61.300 -0.241 0.000 1.127 117 I CB 0.987 38.993 38.000 0.009 0.000 1.304 117 I HN 0.542 nan 8.210 nan 0.000 0.446 118 F N 7.112 127.031 119.950 -0.052 0.000 2.539 118 F HA 0.513 5.040 4.527 -0.000 0.000 0.318 118 F C -2.263 173.394 175.800 -0.239 0.000 1.135 118 F CA -2.107 55.786 58.000 -0.178 0.000 0.915 118 F CB 1.591 40.491 39.000 -0.167 0.000 1.176 118 F HN 0.243 nan 8.300 nan 0.000 0.440 119 P HA 0.189 nan 4.420 nan 0.000 0.276 119 P C -2.619 174.552 177.300 -0.215 0.000 1.244 119 P CA -1.468 61.382 63.100 -0.417 0.000 0.801 119 P CB 0.305 31.486 31.700 -0.865 0.000 1.006 120 P HA -0.045 nan 4.420 nan 0.000 0.267 120 P C 0.173 177.363 177.300 -0.184 0.000 1.201 120 P CA 0.388 63.315 63.100 -0.288 0.000 0.775 120 P CB 0.189 31.587 31.700 -0.503 0.000 0.854 121 S N 0.487 116.103 115.700 -0.139 0.000 2.603 121 S HA 0.106 4.576 4.470 -0.000 0.000 0.268 121 S C 1.660 176.212 174.600 -0.080 0.000 1.317 121 S CA 0.013 58.158 58.200 -0.091 0.000 1.012 121 S CB 0.346 63.500 63.200 -0.076 0.000 0.926 121 S HN 0.592 nan 8.310 nan 0.000 0.539 122 S N 1.109 116.781 115.700 -0.048 0.000 2.359 122 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 122 S C 1.681 176.260 174.600 -0.036 0.000 1.035 122 S CA 1.157 59.338 58.200 -0.031 0.000 1.018 122 S CB -0.993 62.199 63.200 -0.014 0.000 0.876 122 S HN 0.895 nan 8.310 nan 0.000 0.448 123 E N 1.411 121.588 120.200 -0.038 0.000 2.209 123 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 123 E C 2.193 178.765 176.600 -0.046 0.000 0.993 123 E CA 1.354 57.733 56.400 -0.036 0.000 0.819 123 E CB -0.516 29.164 29.700 -0.033 0.000 0.745 123 E HN 0.819 nan 8.360 nan 0.000 0.477 124 Q N 0.908 120.669 119.800 -0.065 0.000 2.187 124 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 124 Q C 2.416 178.370 176.000 -0.077 0.000 0.957 124 Q CA 0.406 56.163 55.803 -0.077 0.000 0.857 124 Q CB 0.060 28.735 28.738 -0.104 0.000 0.929 124 Q HN 0.337 nan 8.270 nan 0.000 0.453 125 L N 0.075 121.251 121.223 -0.079 0.000 2.083 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 125 L C 2.303 179.157 176.870 -0.028 0.000 1.083 125 L CA 1.315 56.120 54.840 -0.060 0.000 0.752 125 L CB -0.579 41.457 42.059 -0.038 0.000 0.899 125 L HN 0.199 nan 8.230 nan 0.000 0.433 126 T N -0.720 113.819 114.554 -0.025 0.000 2.918 126 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 126 T C 1.702 176.392 174.700 -0.016 0.000 1.104 126 T CA 1.580 63.672 62.100 -0.015 0.000 1.114 126 T CB -0.174 68.685 68.868 -0.015 0.000 0.855 126 T HN 0.520 nan 8.240 nan 0.000 0.518 127 S N -0.809 114.877 115.700 -0.024 0.000 2.593 127 S HA 0.502 4.972 4.470 -0.000 0.000 0.236 127 S C 1.607 176.194 174.600 -0.022 0.000 0.991 127 S CA 0.411 58.598 58.200 -0.022 0.000 0.963 127 S CB 0.420 63.603 63.200 -0.027 0.000 0.865 127 S HN 0.565 nan 8.310 nan 0.000 0.488 128 G N 0.503 109.291 108.800 -0.020 0.000 2.241 128 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 128 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 128 G C 0.568 175.450 174.900 -0.030 0.000 0.998 128 G CA -0.170 44.921 45.100 -0.014 0.000 0.621 128 G HN 1.155 nan 8.290 nan 0.000 0.519 129 G N -0.359 108.410 108.800 -0.051 0.000 2.572 129 G HA2 0.705 4.665 3.960 -0.000 0.000 0.261 129 G HA3 0.705 4.665 3.960 -0.000 0.000 0.261 129 G C 0.040 174.860 174.900 -0.133 0.000 1.197 129 G CA 0.439 45.492 45.100 -0.079 0.000 0.870 129 G HN 1.789 nan 8.290 nan 0.000 0.548 130 A N 0.445 123.156 122.820 -0.181 0.000 2.686 130 A HA 0.588 4.908 4.320 -0.000 0.000 0.299 130 A C -0.306 177.082 177.584 -0.326 0.000 1.151 130 A CA -0.447 51.385 52.037 -0.341 0.000 0.851 130 A CB 0.584 19.339 19.000 -0.409 0.000 1.448 130 A HN 0.724 nan 8.150 nan 0.000 0.404 131 S N 0.881 116.405 115.700 -0.292 0.000 2.437 131 S HA 0.566 5.036 4.470 -0.000 0.000 0.305 131 S C -0.070 174.383 174.600 -0.245 0.000 1.109 131 S CA -0.509 57.543 58.200 -0.246 0.000 1.099 131 S CB 1.508 64.602 63.200 -0.177 0.000 1.004 131 S HN 0.661 nan 8.310 nan 0.000 0.475 132 V N 4.473 124.236 119.914 -0.252 0.000 2.350 132 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 132 V C -0.050 176.035 176.094 -0.014 0.000 1.028 132 V CA -0.611 61.628 62.300 -0.101 0.000 0.860 132 V CB 1.068 32.847 31.823 -0.073 0.000 0.990 132 V HN 0.676 nan 8.190 nan 0.000 0.453 133 V N 3.757 123.738 119.914 0.112 0.000 2.612 133 V HA 0.527 4.647 4.120 -0.000 0.000 0.301 133 V C -0.061 176.143 176.094 0.183 0.000 1.046 133 V CA -0.487 61.855 62.300 0.070 0.000 0.946 133 V CB 1.820 33.518 31.823 -0.208 0.000 1.003 133 V HN 0.965 nan 8.190 nan 0.000 0.459 134 c N 5.220 123.845 118.600 0.042 0.000 2.516 134 c HA 0.708 5.278 4.570 -0.000 0.000 0.338 134 c C -1.065 172.926 174.090 -0.164 0.000 1.132 134 c CA -0.660 55.631 56.329 -0.063 0.000 1.310 134 c CB 0.159 42.584 42.510 -0.141 0.000 1.898 134 c HN 0.670 nan 8.230 nan 0.000 0.452 135 F N 5.659 125.691 119.950 0.136 0.000 2.421 135 F HA 0.709 5.235 4.527 -0.000 0.000 0.337 135 F C -0.048 175.733 175.800 -0.031 0.000 1.105 135 F CA -1.055 56.985 58.000 0.066 0.000 1.049 135 F CB 1.363 40.450 39.000 0.146 0.000 1.139 135 F HN 0.234 nan 8.300 nan 0.000 0.479 136 L N 4.076 125.364 121.223 0.108 0.000 2.366 136 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 136 L C -0.684 176.218 176.870 0.054 0.000 1.010 136 L CA -0.461 54.327 54.840 -0.087 0.000 0.879 136 L CB 0.735 42.557 42.059 -0.396 0.000 1.228 136 L HN 0.505 nan 8.230 nan 0.000 0.439 137 N N 1.587 120.368 118.700 0.134 0.000 2.472 137 N HA 0.427 5.167 4.740 -0.000 0.000 0.289 137 N C -0.514 175.177 175.510 0.301 0.000 1.156 137 N CA -0.903 52.279 53.050 0.219 0.000 0.940 137 N CB 0.671 39.230 38.487 0.120 0.000 1.200 137 N HN 0.437 nan 8.380 nan 0.000 0.511 138 N N 0.226 119.101 118.700 0.292 0.000 2.629 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.278 138 N C -1.456 174.262 175.510 0.348 0.000 1.102 138 N CA 0.328 53.519 53.050 0.234 0.000 0.759 138 N CB -1.227 37.344 38.487 0.139 0.000 0.911 138 N HN 0.372 nan 8.380 nan 0.000 0.553 139 F N -0.637 119.435 119.950 0.203 0.000 2.664 139 F HA 0.866 5.393 4.527 -0.000 0.000 0.329 139 F C -0.724 175.329 175.800 0.420 0.000 1.090 139 F CA -1.491 56.669 58.000 0.266 0.000 0.978 139 F CB 1.234 40.335 39.000 0.168 0.000 1.378 139 F HN 0.042 nan 8.300 nan 0.000 0.495 140 Y N 1.179 121.655 120.300 0.294 0.000 2.521 140 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 140 Y C -2.982 173.106 175.900 0.313 0.000 1.176 140 Y CA -2.006 56.209 58.100 0.192 0.000 1.079 140 Y CB 2.075 40.615 38.460 0.134 0.000 1.341 140 Y HN 0.592 nan 8.280 nan 0.000 0.456 141 P HA 0.036 nan 4.420 nan 0.000 0.274 141 P C -0.096 176.876 177.300 -0.548 0.000 1.264 141 P CA 0.085 62.568 63.100 -1.029 0.000 0.795 141 P CB 1.118 32.489 31.700 -0.548 0.000 1.064 142 K N 0.045 119.970 120.400 -0.792 0.000 2.155 142 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 142 K C 0.475 176.943 176.600 -0.220 0.000 1.052 142 K CA 0.951 56.704 56.287 -0.891 0.000 0.948 142 K CB -0.414 31.106 32.500 -1.634 0.000 0.728 142 K HN 0.492 nan 8.250 nan 0.000 0.448 143 D N 1.972 122.256 120.400 -0.193 0.000 2.441 143 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 143 D C -0.017 176.390 176.300 0.179 0.000 1.257 143 D CA 0.233 54.209 54.000 -0.041 0.000 1.027 143 D CB 0.051 40.795 40.800 -0.093 0.000 1.084 143 D HN 0.219 nan 8.370 nan 0.000 0.514 144 I N 1.207 121.985 120.570 0.347 0.000 3.133 144 I HA 0.361 4.531 4.170 -0.000 0.000 0.311 144 I C -0.745 175.490 176.117 0.196 0.000 1.072 144 I CA -1.195 60.258 61.300 0.254 0.000 1.015 144 I CB 2.246 40.272 38.000 0.045 0.000 1.233 144 I HN 0.250 nan 8.210 nan 0.000 0.473 145 N N 2.572 121.312 118.700 0.066 0.000 2.238 145 N HA 0.619 5.359 4.740 -0.000 0.000 0.302 145 N C -2.079 173.405 175.510 -0.045 0.000 1.072 145 N CA -0.412 52.670 53.050 0.054 0.000 0.792 145 N CB 2.074 40.593 38.487 0.054 0.000 1.425 145 N HN 0.248 nan 8.380 nan 0.000 0.478 146 V N 1.731 121.627 119.914 -0.031 0.000 2.588 146 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 146 V C -0.661 175.388 176.094 -0.075 0.000 1.042 146 V CA -0.684 61.542 62.300 -0.122 0.000 0.877 146 V CB 1.564 33.295 31.823 -0.153 0.000 0.996 146 V HN 0.652 nan 8.190 nan 0.000 0.425 147 K N 2.699 123.000 120.400 -0.165 0.000 2.378 147 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 147 K C -1.760 174.737 176.600 -0.171 0.000 0.931 147 K CA -0.339 55.903 56.287 -0.075 0.000 0.794 147 K CB 1.724 34.196 32.500 -0.047 0.000 1.181 147 K HN 0.612 nan 8.250 nan 0.000 0.425 148 W N 2.926 124.212 121.300 -0.023 0.000 2.329 148 W HA 0.444 5.104 4.660 -0.000 0.000 0.312 148 W C -0.076 176.416 176.519 -0.045 0.000 1.054 148 W CA -0.563 56.770 57.345 -0.020 0.000 1.245 148 W CB 1.292 30.755 29.460 0.005 0.000 1.255 148 W HN 0.143 nan 8.180 nan 0.000 0.436 149 K N 4.446 124.921 120.400 0.125 0.000 2.316 149 K HA 0.477 4.796 4.320 -0.000 0.000 0.267 149 K C -0.625 175.941 176.600 -0.058 0.000 1.025 149 K CA -0.523 55.770 56.287 0.009 0.000 0.896 149 K CB 0.959 33.431 32.500 -0.047 0.000 1.124 149 K HN 0.399 nan 8.250 nan 0.000 0.451 150 I N 3.529 124.006 120.570 -0.154 0.000 2.328 150 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 150 I C -0.266 175.619 176.117 -0.387 0.000 1.012 150 I CA -0.353 60.702 61.300 -0.409 0.000 1.195 150 I CB 1.294 38.991 38.000 -0.506 0.000 1.350 150 I HN 0.665 nan 8.210 nan 0.000 0.464 151 D N 5.367 125.545 120.400 -0.371 0.000 2.837 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.230 151 D C 1.179 177.393 176.300 -0.144 0.000 1.152 151 D CA 1.637 55.508 54.000 -0.214 0.000 0.736 151 D CB -0.823 39.908 40.800 -0.113 0.000 1.084 151 D HN 1.123 nan 8.370 nan 0.000 0.429 152 G N -1.307 107.408 108.800 -0.142 0.000 2.363 152 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.238 152 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.238 152 G C 0.511 175.364 174.900 -0.078 0.000 1.062 152 G CA 0.486 45.530 45.100 -0.093 0.000 0.629 152 G HN 0.615 nan 8.290 nan 0.000 0.514 153 S N 1.663 117.307 115.700 -0.094 0.000 2.448 153 S HA 0.411 4.881 4.470 -0.000 0.000 0.279 153 S C 0.369 174.930 174.600 -0.064 0.000 1.195 153 S CA -0.173 57.984 58.200 -0.073 0.000 1.051 153 S CB 1.078 64.232 63.200 -0.077 0.000 0.948 153 S HN 0.485 nan 8.310 nan 0.000 0.493 154 E N 2.890 123.073 120.200 -0.029 0.000 2.480 154 E HA -0.020 4.330 4.350 -0.000 0.000 0.258 154 E C 0.057 176.662 176.600 0.007 0.000 0.984 154 E CA -0.040 56.362 56.400 0.004 0.000 0.930 154 E CB 0.437 30.145 29.700 0.013 0.000 0.936 154 E HN 0.272 nan 8.360 nan 0.000 0.466 155 R N 2.110 122.633 120.500 0.039 0.000 2.474 155 R HA 0.098 4.438 4.340 -0.000 0.000 0.295 155 R C 0.304 176.638 176.300 0.056 0.000 0.980 155 R CA 0.015 56.127 56.100 0.021 0.000 0.934 155 R CB 0.891 31.188 30.300 -0.005 0.000 1.101 155 R HN 0.705 nan 8.270 nan 0.000 0.469 156 Q N 0.500 120.318 119.800 0.030 0.000 2.157 156 Q HA 0.328 4.668 4.340 -0.000 0.000 0.235 156 Q C -0.574 175.438 176.000 0.020 0.000 0.803 156 Q CA -0.378 55.450 55.803 0.042 0.000 0.967 156 Q CB 0.586 29.347 28.738 0.039 0.000 1.150 156 Q HN 0.296 nan 8.270 nan 0.000 0.482 157 N N 0.870 119.569 118.700 -0.001 0.000 2.400 157 N HA 0.492 5.232 4.740 -0.000 0.000 0.288 157 N C -0.208 175.278 175.510 -0.041 0.000 1.024 157 N CA 0.744 53.787 53.050 -0.012 0.000 0.894 157 N CB 1.719 40.204 38.487 -0.005 0.000 1.173 157 N HN 0.395 nan 8.380 nan 0.000 0.487 158 G N 0.146 108.920 108.800 -0.044 0.000 2.207 158 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 158 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 158 G C -0.751 174.074 174.900 -0.126 0.000 1.053 158 G CA -0.147 44.908 45.100 -0.075 0.000 0.764 158 G HN 0.443 nan 8.290 nan 0.000 0.495 159 V N 0.608 120.469 119.914 -0.088 0.000 2.680 159 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 159 V C 0.332 176.414 176.094 -0.019 0.000 1.052 159 V CA -0.865 61.374 62.300 -0.101 0.000 0.908 159 V CB 2.114 33.904 31.823 -0.055 0.000 1.001 159 V HN 0.334 nan 8.190 nan 0.000 0.431 160 L N 4.414 125.629 121.223 -0.013 0.000 2.409 160 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 160 L C -0.764 176.129 176.870 0.039 0.000 0.980 160 L CA -0.571 54.284 54.840 0.026 0.000 0.826 160 L CB 2.214 44.278 42.059 0.008 0.000 1.268 160 L HN 0.586 nan 8.230 nan 0.000 0.407 161 N N 1.234 119.970 118.700 0.059 0.000 2.404 161 N HA 0.591 5.331 4.740 -0.000 0.000 0.297 161 N C -1.114 174.396 175.510 0.001 0.000 1.163 161 N CA -0.530 52.495 53.050 -0.042 0.000 0.864 161 N CB 2.349 40.771 38.487 -0.109 0.000 1.247 161 N HN 0.407 nan 8.380 nan 0.000 0.510 162 S N 0.197 115.804 115.700 -0.156 0.000 2.603 162 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 162 S C -1.755 172.836 174.600 -0.016 0.000 1.168 162 S CA -0.712 57.526 58.200 0.064 0.000 0.963 162 S CB 0.605 63.856 63.200 0.085 0.000 1.078 162 S HN 0.380 nan 8.310 nan 0.000 0.477 163 W N 3.658 125.040 121.300 0.137 0.000 2.496 163 W HA 0.333 4.993 4.660 -0.000 0.000 0.327 163 W C 0.804 177.420 176.519 0.161 0.000 1.086 163 W CA -0.696 56.754 57.345 0.176 0.000 1.222 163 W CB 1.747 31.301 29.460 0.156 0.000 1.304 163 W HN 0.733 nan 8.180 nan 0.000 0.547 164 T N -0.853 113.925 114.554 0.374 0.000 2.754 164 T HA 0.118 4.468 4.350 -0.000 0.000 0.286 164 T C 0.211 175.087 174.700 0.294 0.000 0.997 164 T CA -0.604 61.645 62.100 0.249 0.000 0.982 164 T CB 1.314 70.281 68.868 0.165 0.000 1.027 164 T HN 0.209 nan 8.240 nan 0.000 0.529 165 D N 0.077 120.582 120.400 0.175 0.000 2.414 165 D HA 0.125 4.765 4.640 -0.000 0.000 0.251 165 D C 0.238 176.556 176.300 0.031 0.000 1.252 165 D CA -0.284 53.807 54.000 0.152 0.000 0.999 165 D CB 0.560 41.408 40.800 0.079 0.000 1.093 165 D HN 0.648 nan 8.370 nan 0.000 0.515 166 Q N 0.855 120.586 119.800 -0.114 0.000 2.304 166 Q HA 0.011 4.351 4.340 -0.000 0.000 0.260 166 Q C -0.394 175.445 176.000 -0.268 0.000 0.965 166 Q CA -0.403 55.078 55.803 -0.536 0.000 0.898 166 Q CB 0.798 29.217 28.738 -0.531 0.000 1.196 166 Q HN 0.267 nan 8.270 nan 0.000 0.402 167 D N 1.660 121.896 120.400 -0.274 0.000 2.455 167 D HA -0.043 4.597 4.640 -0.000 0.000 0.241 167 D C 0.018 176.251 176.300 -0.112 0.000 1.138 167 D CA 0.237 54.154 54.000 -0.138 0.000 0.877 167 D CB 0.928 41.661 40.800 -0.110 0.000 1.187 167 D HN 0.651 nan 8.370 nan 0.000 0.451 168 S N 2.474 118.136 115.700 -0.063 0.000 2.660 168 S HA 0.119 4.589 4.470 -0.000 0.000 0.227 168 S C 0.894 175.475 174.600 -0.031 0.000 0.948 168 S CA -0.115 58.061 58.200 -0.039 0.000 0.948 168 S CB 0.333 63.524 63.200 -0.014 0.000 0.779 168 S HN 0.464 nan 8.310 nan 0.000 0.487 169 K N 1.029 121.404 120.400 -0.042 0.000 2.412 169 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 169 K C 0.454 177.030 176.600 -0.041 0.000 1.275 169 K CA 0.889 57.157 56.287 -0.032 0.000 0.910 169 K CB 0.152 32.637 32.500 -0.024 0.000 1.346 169 K HN 0.432 nan 8.250 nan 0.000 0.490 170 D N -0.714 119.654 120.400 -0.053 0.000 2.469 170 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 170 D C -0.226 176.020 176.300 -0.090 0.000 1.135 170 D CA -0.134 53.832 54.000 -0.056 0.000 0.834 170 D CB 0.791 41.572 40.800 -0.032 0.000 1.009 170 D HN -0.108 nan 8.370 nan 0.000 0.507 171 S N -0.732 114.899 115.700 -0.116 0.000 3.521 171 S HA -0.195 4.275 4.470 -0.000 0.000 0.328 171 S C 0.565 175.065 174.600 -0.166 0.000 1.165 171 S CA 1.143 59.247 58.200 -0.160 0.000 0.941 171 S CB -2.509 60.589 63.200 -0.169 0.000 0.951 171 S HN 0.854 nan 8.310 nan 0.000 0.539 172 T N -1.560 112.898 114.554 -0.161 0.000 2.937 172 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 172 T C -0.331 174.153 174.700 -0.361 0.000 1.012 172 T CA -0.653 61.388 62.100 -0.099 0.000 0.997 172 T CB 1.164 70.041 68.868 0.014 0.000 1.136 172 T HN 0.146 nan 8.240 nan 0.000 0.551 173 Y N -0.852 119.306 120.300 -0.236 0.000 2.630 173 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 173 Y C 0.483 176.314 175.900 -0.115 0.000 1.051 173 Y CA -0.891 57.071 58.100 -0.229 0.000 1.121 173 Y CB 2.528 40.765 38.460 -0.371 0.000 1.299 173 Y HN 0.824 nan 8.280 nan 0.000 0.498 174 S N 1.314 117.219 115.700 0.342 0.000 2.618 174 S HA 0.847 5.317 4.470 -0.000 0.000 0.277 174 S C -1.306 173.520 174.600 0.375 0.000 1.138 174 S CA -0.937 57.535 58.200 0.454 0.000 0.844 174 S CB 2.073 65.400 63.200 0.213 0.000 1.127 174 S HN 0.599 nan 8.310 nan 0.000 0.474 175 M N -0.054 119.664 119.600 0.196 0.000 2.562 175 M HA 0.703 5.183 4.480 -0.000 0.000 0.281 175 M C -1.254 175.028 176.300 -0.031 0.000 1.195 175 M CA -0.646 54.595 55.300 -0.099 0.000 0.888 175 M CB 1.904 34.103 32.600 -0.668 0.000 1.731 175 M HN 0.476 nan 8.290 nan 0.000 0.493 176 S N 0.833 116.526 115.700 -0.011 0.000 2.501 176 S HA 0.813 5.283 4.470 -0.000 0.000 0.301 176 S C -0.727 173.864 174.600 -0.014 0.000 1.096 176 S CA -0.650 57.627 58.200 0.128 0.000 1.063 176 S CB 1.822 65.204 63.200 0.303 0.000 1.042 176 S HN 0.839 nan 8.310 nan 0.000 0.494 177 S N 1.781 117.504 115.700 0.038 0.000 2.596 177 S HA 0.617 5.087 4.470 -0.000 0.000 0.318 177 S C -0.867 173.905 174.600 0.286 0.000 1.097 177 S CA -0.465 57.834 58.200 0.165 0.000 1.080 177 S CB 0.628 63.965 63.200 0.229 0.000 0.991 177 S HN 0.808 nan 8.310 nan 0.000 0.471 178 T N 5.098 119.711 114.554 0.098 0.000 2.779 178 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 178 T C -0.767 173.744 174.700 -0.315 0.000 0.987 178 T CA -0.424 61.632 62.100 -0.074 0.000 0.966 178 T CB 1.106 69.927 68.868 -0.079 0.000 0.933 178 T HN 0.499 nan 8.240 nan 0.000 0.442 179 L N 4.480 125.306 121.223 -0.661 0.000 2.321 179 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 179 L C -0.072 176.540 176.870 -0.430 0.000 1.050 179 L CA -0.098 54.264 54.840 -0.797 0.000 0.893 179 L CB 0.178 41.372 42.059 -1.441 0.000 1.272 179 L HN 0.577 nan 8.230 nan 0.000 0.435 180 T N 6.062 120.453 114.554 -0.271 0.000 2.737 180 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 180 T C 0.170 174.792 174.700 -0.129 0.000 0.922 180 T CA -0.107 61.885 62.100 -0.179 0.000 1.079 180 T CB 0.321 69.114 68.868 -0.124 0.000 0.892 180 T HN 0.438 nan 8.240 nan 0.000 0.514 181 L N 2.048 123.208 121.223 -0.105 0.000 2.230 181 L HA 0.678 5.018 4.340 -0.000 0.000 0.255 181 L C 0.784 177.644 176.870 -0.015 0.000 1.039 181 L CA -1.360 53.465 54.840 -0.025 0.000 0.846 181 L CB 1.873 43.967 42.059 0.059 0.000 1.419 181 L HN 0.597 nan 8.230 nan 0.000 0.435 182 T N -3.461 111.115 114.554 0.037 0.000 2.928 182 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 182 T C 0.616 175.362 174.700 0.076 0.000 1.008 182 T CA -0.731 61.389 62.100 0.032 0.000 1.057 182 T CB 1.647 70.538 68.868 0.038 0.000 1.018 182 T HN 0.682 nan 8.240 nan 0.000 0.493 183 K N 0.538 120.967 120.400 0.049 0.000 2.281 183 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 183 K C 1.210 177.897 176.600 0.146 0.000 1.046 183 K CA 1.618 57.961 56.287 0.093 0.000 0.938 183 K CB -0.214 32.313 32.500 0.044 0.000 0.737 183 K HN 0.716 nan 8.250 nan 0.000 0.458 184 D N 0.594 121.053 120.400 0.099 0.000 2.084 184 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 184 D C 1.827 178.186 176.300 0.100 0.000 0.981 184 D CA 1.213 55.261 54.000 0.081 0.000 0.841 184 D CB 0.007 40.837 40.800 0.050 0.000 0.997 184 D HN 0.206 nan 8.370 nan 0.000 0.454 185 E N -0.776 119.498 120.200 0.122 0.000 2.077 185 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 185 E C 1.988 178.742 176.600 0.258 0.000 0.989 185 E CA 1.034 57.529 56.400 0.159 0.000 0.800 185 E CB -0.654 29.147 29.700 0.169 0.000 0.746 185 E HN 0.454 nan 8.360 nan 0.000 0.452 186 Y N 1.680 122.072 120.300 0.154 0.000 2.114 186 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 186 Y C 1.557 177.598 175.900 0.234 0.000 1.165 186 Y CA 2.373 60.600 58.100 0.212 0.000 1.148 186 Y CB -0.115 38.381 38.460 0.061 0.000 0.972 186 Y HN 0.140 nan 8.280 nan 0.000 0.504 187 E N -0.224 120.032 120.200 0.092 0.000 2.511 187 E HA -0.086 4.263 4.350 -0.000 0.000 0.196 187 E C 1.943 178.500 176.600 -0.070 0.000 1.066 187 E CA 0.098 56.477 56.400 -0.034 0.000 0.871 187 E CB -0.023 29.716 29.700 0.064 0.000 0.863 187 E HN 0.547 nan 8.360 nan 0.000 0.520 188 R N 0.112 120.556 120.500 -0.094 0.000 2.140 188 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 188 R C 0.862 176.933 176.300 -0.382 0.000 1.059 188 R CA 0.546 56.498 56.100 -0.246 0.000 1.000 188 R CB 0.291 30.390 30.300 -0.334 0.000 0.910 188 R HN 0.238 nan 8.270 nan 0.000 0.455 189 H N -1.020 117.994 119.070 -0.094 0.000 2.559 189 H HA 0.113 4.669 4.556 -0.000 0.000 0.343 189 H C 0.356 175.555 175.328 -0.215 0.000 1.209 189 H CA -0.225 55.709 56.048 -0.191 0.000 1.287 189 H CB 1.802 31.376 29.762 -0.313 0.000 1.650 189 H HN -0.041 nan 8.280 nan 0.000 0.567 190 N N -0.561 118.057 118.700 -0.137 0.000 2.557 190 N HA -0.073 4.667 4.740 -0.000 0.000 0.217 190 N C -0.158 175.236 175.510 -0.193 0.000 1.062 190 N CA 0.085 53.068 53.050 -0.112 0.000 0.863 190 N CB 0.710 39.155 38.487 -0.070 0.000 1.390 190 N HN 0.311 nan 8.380 nan 0.000 0.445 191 S N -0.328 115.168 115.700 -0.340 0.000 2.480 191 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 191 S C -1.649 172.561 174.600 -0.650 0.000 1.180 191 S CA -0.418 57.563 58.200 -0.364 0.000 1.075 191 S CB 0.021 63.080 63.200 -0.235 0.000 0.996 191 S HN 0.240 nan 8.310 nan 0.000 0.487 192 Y N 2.467 122.501 120.300 -0.443 0.000 2.326 192 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 192 Y C 0.404 176.117 175.900 -0.312 0.000 0.973 192 Y CA -0.619 57.250 58.100 -0.384 0.000 1.162 192 Y CB 2.207 40.314 38.460 -0.588 0.000 1.147 192 Y HN 0.506 nan 8.280 nan 0.000 0.456 193 T N 2.202 116.763 114.554 0.013 0.000 2.893 193 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 193 T C -1.352 173.243 174.700 -0.175 0.000 1.028 193 T CA -0.611 61.450 62.100 -0.065 0.000 0.995 193 T CB 1.573 70.382 68.868 -0.099 0.000 1.051 193 T HN 0.687 nan 8.240 nan 0.000 0.470 194 c N 2.973 121.362 118.600 -0.351 0.000 2.319 194 c HA 0.608 5.178 4.570 -0.000 0.000 0.323 194 c C -0.341 173.497 174.090 -0.421 0.000 1.277 194 c CA -0.404 55.510 56.329 -0.692 0.000 1.517 194 c CB -0.479 41.526 42.510 -0.843 0.000 2.206 194 c HN 0.938 nan 8.230 nan 0.000 0.486 195 E N 3.332 123.294 120.200 -0.395 0.000 2.158 195 E HA 0.628 4.978 4.350 -0.000 0.000 0.271 195 E C -0.765 175.690 176.600 -0.242 0.000 0.911 195 E CA -0.259 55.994 56.400 -0.246 0.000 0.767 195 E CB 1.888 31.489 29.700 -0.165 0.000 1.120 195 E HN 0.837 nan 8.360 nan 0.000 0.405 196 A N 2.885 125.584 122.820 -0.203 0.000 2.311 196 A HA 0.561 4.881 4.320 -0.000 0.000 0.306 196 A C -0.654 176.851 177.584 -0.131 0.000 1.189 196 A CA -0.568 51.338 52.037 -0.219 0.000 0.791 196 A CB 0.956 19.780 19.000 -0.293 0.000 1.172 196 A HN 0.484 nan 8.150 nan 0.000 0.481 197 T N 3.017 117.525 114.554 -0.076 0.000 2.881 197 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 197 T C -0.445 174.355 174.700 0.167 0.000 1.000 197 T CA -0.560 61.576 62.100 0.060 0.000 0.978 197 T CB 1.348 70.238 68.868 0.036 0.000 0.997 197 T HN 0.976 nan 8.240 nan 0.000 0.443 198 H N 0.719 119.797 119.070 0.013 0.000 3.234 198 H HA 0.498 5.054 4.556 -0.000 0.000 0.280 198 H C 0.798 176.156 175.328 0.050 0.000 1.601 198 H CA -1.152 54.922 56.048 0.043 0.000 1.198 198 H CB 0.535 30.348 29.762 0.086 0.000 1.840 198 H HN 0.463 nan 8.280 nan 0.000 0.681 199 K N -0.301 120.058 120.400 -0.067 0.000 2.360 199 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 199 K C 0.809 177.243 176.600 -0.278 0.000 1.046 199 K CA 1.741 57.942 56.287 -0.144 0.000 0.940 199 K CB -0.140 32.324 32.500 -0.060 0.000 0.748 199 K HN 0.537 nan 8.250 nan 0.000 0.465 200 T N -0.352 113.782 114.554 -0.700 0.000 2.978 200 T HA 0.040 4.390 4.350 -0.000 0.000 0.262 200 T C 0.260 174.862 174.700 -0.163 0.000 1.063 200 T CA 0.500 62.345 62.100 -0.426 0.000 1.140 200 T CB 0.209 68.798 68.868 -0.465 0.000 0.886 200 T HN 0.049 nan 8.240 nan 0.000 0.470 201 S N 0.172 115.810 115.700 -0.104 0.000 2.540 201 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 201 S C 1.130 175.741 174.600 0.018 0.000 1.123 201 S CA -0.750 57.452 58.200 0.002 0.000 0.907 201 S CB 2.017 65.251 63.200 0.057 0.000 1.081 201 S HN 0.410 nan 8.310 nan 0.000 0.476 202 T N -0.799 113.762 114.554 0.012 0.000 2.809 202 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 202 T C 1.073 175.784 174.700 0.018 0.000 1.039 202 T CA 0.918 63.026 62.100 0.013 0.000 1.141 202 T CB -0.449 68.424 68.868 0.007 0.000 0.869 202 T HN 0.676 nan 8.240 nan 0.000 0.437 203 S N 4.020 119.730 115.700 0.017 0.000 2.439 203 S HA 0.456 4.926 4.470 -0.000 0.000 0.282 203 S C -2.427 172.184 174.600 0.019 0.000 1.170 203 S CA -1.524 56.683 58.200 0.012 0.000 1.054 203 S CB 0.564 63.768 63.200 0.007 0.000 0.956 203 S HN 0.336 nan 8.310 nan 0.000 0.490 204 P HA 0.204 nan 4.420 nan 0.000 0.272 204 P C -0.344 176.945 177.300 -0.018 0.000 1.223 204 P CA -0.600 62.502 63.100 0.003 0.000 0.784 204 P CB 0.459 32.147 31.700 -0.021 0.000 0.923 205 I N 2.206 122.758 120.570 -0.030 0.000 2.452 205 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 205 I C 0.538 176.604 176.117 -0.085 0.000 1.079 205 I CA -0.268 61.004 61.300 -0.047 0.000 1.387 205 I CB 0.347 38.314 38.000 -0.055 0.000 1.404 205 I HN 0.063 nan 8.210 nan 0.000 0.522 206 V N 7.834 127.703 119.914 -0.074 0.000 2.555 206 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 206 V C 0.027 176.068 176.094 -0.088 0.000 1.038 206 V CA -0.826 61.417 62.300 -0.095 0.000 0.887 206 V CB 2.248 34.026 31.823 -0.075 0.000 0.991 206 V HN 0.601 nan 8.190 nan 0.000 0.434 207 K N 2.351 122.683 120.400 -0.113 0.000 2.468 207 K HA 0.832 5.152 4.320 -0.000 0.000 0.252 207 K C -0.719 175.842 176.600 -0.065 0.000 0.932 207 K CA -0.474 55.762 56.287 -0.086 0.000 0.794 207 K CB 2.182 34.614 32.500 -0.113 0.000 1.241 207 K HN 0.733 nan 8.250 nan 0.000 0.428 208 S N 1.410 117.113 115.700 0.005 0.000 2.661 208 S HA 0.845 5.315 4.470 -0.000 0.000 0.268 208 S C -1.952 172.744 174.600 0.160 0.000 1.162 208 S CA -0.768 57.449 58.200 0.028 0.000 0.817 208 S CB 0.793 63.959 63.200 -0.057 0.000 1.141 208 S HN 0.522 nan 8.310 nan 0.000 0.477 209 F N -0.053 119.937 119.950 0.067 0.000 2.741 209 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 209 F C -1.650 174.224 175.800 0.124 0.000 1.149 209 F CA -0.954 57.090 58.000 0.073 0.000 0.930 209 F CB 0.923 39.962 39.000 0.066 0.000 1.312 209 F HN 0.568 nan 8.300 nan 0.000 0.450 210 N N 1.069 119.895 118.700 0.209 0.000 2.442 210 N HA 0.353 5.093 4.740 -0.000 0.000 0.274 210 N C 0.088 175.778 175.510 0.300 0.000 1.002 210 N CA -1.113 52.009 53.050 0.120 0.000 0.910 210 N CB 2.115 40.637 38.487 0.057 0.000 1.244 210 N HN 0.722 nan 8.380 nan 0.000 0.492 211 R N 0.665 121.367 120.500 0.337 0.000 2.303 211 R HA -0.007 4.333 4.340 -0.000 0.000 0.225 211 R C 0.154 176.556 176.300 0.170 0.000 1.114 211 R CA 0.603 56.896 56.100 0.322 0.000 1.007 211 R CB -0.369 30.084 30.300 0.255 0.000 0.861 211 R HN 0.440 nan 8.270 nan 0.000 0.471 212 N N 0.000 118.770 118.700 0.117 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.093 53.050 0.071 0.000 0.885 212 N CB 0.000 38.509 38.487 0.037 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667