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 2vdm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 1.268 121.837 120.570 -0.002 0.000 2.441 2 I HA 0.211 4.380 4.170 -0.000 0.000 0.287 2 I C -0.005 176.102 176.117 -0.016 0.000 1.049 2 I CA -0.653 60.634 61.300 -0.022 0.000 1.381 2 I CB 0.674 38.644 38.000 -0.050 0.000 1.409 2 I HN 0.172 nan 8.210 nan 0.000 0.523 3 L N 8.209 129.425 121.223 -0.012 0.000 2.289 3 L HA 0.417 4.757 4.340 -0.000 0.000 0.285 3 L C -0.388 176.479 176.870 -0.005 0.000 1.049 3 L CA -0.060 54.786 54.840 0.011 0.000 0.804 3 L CB 1.002 43.081 42.059 0.034 0.000 1.195 3 L HN 0.458 nan 8.230 nan 0.000 0.428 4 M N 4.585 124.193 119.600 0.014 0.000 2.036 4 M HA 0.289 4.769 4.480 -0.000 0.000 0.337 4 M C -0.407 175.938 176.300 0.076 0.000 1.012 4 M CA -0.178 55.129 55.300 0.011 0.000 0.962 4 M CB 0.578 33.163 32.600 -0.026 0.000 1.423 4 M HN 0.508 nan 8.290 nan 0.000 0.405 5 T N 3.125 117.747 114.554 0.114 0.000 2.728 5 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 5 T C 0.130 174.923 174.700 0.154 0.000 0.940 5 T CA -0.227 61.958 62.100 0.142 0.000 1.013 5 T CB 1.027 69.997 68.868 0.170 0.000 0.912 5 T HN 0.514 nan 8.240 nan 0.000 0.484 6 Q N 2.115 122.001 119.800 0.144 0.000 2.245 6 Q HA 0.611 4.951 4.340 -0.000 0.000 0.256 6 Q C -0.980 175.100 176.000 0.135 0.000 0.942 6 Q CA -0.501 55.401 55.803 0.166 0.000 0.896 6 Q CB 0.975 29.822 28.738 0.181 0.000 1.272 6 Q HN 0.617 nan 8.270 nan 0.000 0.442 7 S N 3.518 119.301 115.700 0.138 0.000 2.536 7 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 7 S C -2.657 171.988 174.600 0.075 0.000 1.134 7 S CA -0.960 57.293 58.200 0.090 0.000 0.897 7 S CB 1.941 65.182 63.200 0.068 0.000 1.094 7 S HN 0.567 nan 8.310 nan 0.000 0.473 8 P HA 0.253 nan 4.420 nan 0.000 0.279 8 P C 0.612 177.942 177.300 0.050 0.000 1.282 8 P CA -0.455 62.670 63.100 0.042 0.000 0.788 8 P CB 0.483 32.200 31.700 0.027 0.000 1.139 9 S N -1.125 114.599 115.700 0.040 0.000 2.414 9 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 9 S C 0.954 175.576 174.600 0.037 0.000 1.022 9 S CA 0.764 58.987 58.200 0.038 0.000 0.958 9 S CB -0.742 62.476 63.200 0.029 0.000 0.797 9 S HN 0.756 nan 8.310 nan 0.000 0.493 10 S N 0.787 116.508 115.700 0.035 0.000 2.579 10 S HA 0.757 5.227 4.470 -0.000 0.000 0.272 10 S C -0.872 173.759 174.600 0.051 0.000 1.141 10 S CA -1.106 57.124 58.200 0.049 0.000 0.843 10 S CB 1.738 64.962 63.200 0.039 0.000 1.122 10 S HN 0.663 nan 8.310 nan 0.000 0.468 11 M N 0.432 120.079 119.600 0.078 0.000 2.421 11 M HA 0.660 5.140 4.480 -0.000 0.000 0.287 11 M C -1.564 174.815 176.300 0.131 0.000 1.183 11 M CA -0.629 54.719 55.300 0.079 0.000 0.916 11 M CB 2.209 34.840 32.600 0.052 0.000 1.701 11 M HN 0.404 nan 8.290 nan 0.000 0.470 12 S N 2.666 118.447 115.700 0.135 0.000 2.420 12 S HA 0.720 5.190 4.470 -0.000 0.000 0.313 12 S C -0.150 174.555 174.600 0.176 0.000 1.079 12 S CA -0.692 57.623 58.200 0.191 0.000 1.104 12 S CB 0.925 64.257 63.200 0.221 0.000 0.969 12 S HN 0.680 nan 8.310 nan 0.000 0.471 13 V N 0.729 120.785 119.914 0.237 0.000 3.167 13 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 13 V C -0.359 175.914 176.094 0.299 0.000 1.207 13 V CA -0.897 61.529 62.300 0.211 0.000 1.059 13 V CB 1.851 33.762 31.823 0.147 0.000 1.079 13 V HN 0.612 nan 8.190 nan 0.000 0.446 14 S N 0.649 116.480 115.700 0.218 0.000 2.638 14 S HA 0.751 5.221 4.470 -0.000 0.000 0.302 14 S C -0.482 174.247 174.600 0.216 0.000 1.096 14 S CA -0.793 57.537 58.200 0.217 0.000 0.953 14 S CB 1.554 64.811 63.200 0.094 0.000 1.107 14 S HN 0.782 nan 8.310 nan 0.000 0.503 15 L N 1.898 123.252 121.223 0.219 0.000 2.490 15 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 15 L C 1.539 178.432 176.870 0.039 0.000 1.201 15 L CA 0.918 55.835 54.840 0.128 0.000 0.869 15 L CB -0.266 41.867 42.059 0.124 0.000 1.123 15 L HN 1.135 nan 8.230 nan 0.000 0.484 16 G N 1.447 110.239 108.800 -0.013 0.000 2.241 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 16 G C 0.141 175.011 174.900 -0.050 0.000 0.998 16 G CA -0.124 44.957 45.100 -0.033 0.000 0.621 16 G HN 0.614 nan 8.290 nan 0.000 0.519 17 D N 1.176 121.548 120.400 -0.047 0.000 2.400 17 D HA 0.484 5.124 4.640 -0.000 0.000 0.238 17 D C 0.504 176.740 176.300 -0.107 0.000 1.157 17 D CA 0.869 54.833 54.000 -0.060 0.000 0.889 17 D CB 0.728 41.505 40.800 -0.039 0.000 1.199 17 D HN 0.102 nan 8.370 nan 0.000 0.436 18 T N 0.793 115.285 114.554 -0.102 0.000 2.758 18 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 18 T C -0.117 174.503 174.700 -0.133 0.000 0.981 18 T CA -0.721 61.299 62.100 -0.133 0.000 0.965 18 T CB 0.785 69.586 68.868 -0.112 0.000 0.927 18 T HN 0.229 nan 8.240 nan 0.000 0.448 19 V N 0.909 120.716 119.914 -0.178 0.000 2.960 19 V HA 0.955 5.075 4.120 -0.000 0.000 0.315 19 V C -0.392 175.582 176.094 -0.199 0.000 1.087 19 V CA -0.756 61.442 62.300 -0.169 0.000 0.982 19 V CB 2.328 34.039 31.823 -0.185 0.000 1.039 19 V HN 0.724 nan 8.190 nan 0.000 0.437 20 S N 2.436 118.036 115.700 -0.167 0.000 2.538 20 S HA 0.761 5.231 4.470 -0.000 0.000 0.288 20 S C -0.749 173.756 174.600 -0.158 0.000 1.108 20 S CA -0.437 57.654 58.200 -0.181 0.000 0.971 20 S CB 1.410 64.533 63.200 -0.128 0.000 1.041 20 S HN 0.723 nan 8.310 nan 0.000 0.483 21 I N 3.109 123.551 120.570 -0.213 0.000 2.355 21 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 21 I C 0.700 176.815 176.117 -0.003 0.000 0.999 21 I CA -0.431 60.802 61.300 -0.111 0.000 1.163 21 I CB 1.806 39.717 38.000 -0.148 0.000 1.316 21 I HN 0.618 nan 8.210 nan 0.000 0.454 22 T N 1.913 116.535 114.554 0.113 0.000 2.902 22 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 22 T C -0.432 174.482 174.700 0.356 0.000 0.992 22 T CA -0.699 61.530 62.100 0.215 0.000 1.015 22 T CB 1.834 70.780 68.868 0.129 0.000 1.044 22 T HN 0.710 nan 8.240 nan 0.000 0.520 23 c N 2.550 121.379 118.600 0.383 0.000 2.817 23 c HA 0.607 5.177 4.570 -0.000 0.000 0.385 23 c C -1.196 173.054 174.090 0.267 0.000 1.050 23 c CA -0.609 55.902 56.329 0.303 0.000 1.245 23 c CB -0.500 42.143 42.510 0.223 0.000 1.706 23 c HN 1.255 nan 8.230 nan 0.000 0.488 24 H N 4.069 123.206 119.070 0.111 0.000 2.481 24 H HA 0.740 5.296 4.556 -0.000 0.000 0.333 24 H C -0.040 175.324 175.328 0.060 0.000 1.066 24 H CA 0.607 56.704 56.048 0.081 0.000 1.209 24 H CB 1.683 31.476 29.762 0.051 0.000 1.445 24 H HN 1.017 nan 8.280 nan 0.000 0.488 25 A N 2.841 125.385 122.820 -0.460 0.000 2.293 25 A HA 0.334 4.654 4.320 -0.000 0.000 0.302 25 A C 1.191 178.443 177.584 -0.553 0.000 1.119 25 A CA -0.059 51.758 52.037 -0.367 0.000 0.823 25 A CB 0.327 19.222 19.000 -0.175 0.000 1.097 25 A HN 0.967 nan 8.150 nan 0.000 0.491 26 S N 0.302 115.859 115.700 -0.238 0.000 2.481 26 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 26 S C 0.605 175.155 174.600 -0.084 0.000 0.996 26 S CA 0.902 59.034 58.200 -0.114 0.000 0.942 26 S CB -0.465 62.719 63.200 -0.027 0.000 0.768 26 S HN 0.909 nan 8.310 nan 0.000 0.520 27 Q N -0.694 119.045 119.800 -0.101 0.000 2.615 27 Q HA 0.659 4.999 4.340 -0.000 0.000 0.298 27 Q C -0.198 175.764 176.000 -0.064 0.000 1.023 27 Q CA -1.161 54.606 55.803 -0.061 0.000 0.768 27 Q CB 0.654 29.372 28.738 -0.032 0.000 1.500 27 Q HN 0.107 nan 8.270 nan 0.000 0.441 28 G N 0.768 109.550 108.800 -0.031 0.000 2.432 28 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 28 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 28 G C 0.390 175.288 174.900 -0.003 0.000 1.291 28 G CA -0.346 44.750 45.100 -0.007 0.000 0.863 28 G HN 0.736 nan 8.290 nan 0.000 0.560 29 I N -0.475 120.112 120.570 0.028 0.000 3.994 29 I HA 0.234 4.404 4.170 -0.000 0.000 0.323 29 I C 0.893 176.997 176.117 -0.022 0.000 1.501 29 I CA 0.017 61.296 61.300 -0.035 0.000 1.112 29 I CB 0.274 38.193 38.000 -0.136 0.000 1.254 29 I HN 0.506 nan 8.210 nan 0.000 0.495 30 S N 0.238 115.974 115.700 0.060 0.000 3.244 30 S HA -0.296 4.174 4.470 -0.000 0.000 0.291 30 S C 0.771 175.362 174.600 -0.014 0.000 0.833 30 S CA 0.649 58.886 58.200 0.061 0.000 1.348 30 S CB -2.296 60.940 63.200 0.060 0.000 0.910 30 S HN 0.942 nan 8.310 nan 0.000 0.461 31 S N -0.661 115.000 115.700 -0.066 0.000 3.146 31 S HA -0.213 4.257 4.470 -0.000 0.000 0.285 31 S C 0.357 174.667 174.600 -0.484 0.000 1.293 31 S CA 1.133 59.097 58.200 -0.394 0.000 1.137 31 S CB -1.384 61.450 63.200 -0.609 0.000 1.357 31 S HN 0.947 nan 8.310 nan 0.000 0.678 32 N N 1.228 119.717 118.700 -0.351 0.000 3.178 32 N HA 0.395 5.135 4.740 -0.000 0.000 0.300 32 N C -0.403 174.465 175.510 -1.069 0.000 1.242 32 N CA 0.344 53.096 53.050 -0.496 0.000 1.192 32 N CB 0.015 38.303 38.487 -0.332 0.000 1.463 32 N HN 0.665 nan 8.380 nan 0.000 0.539 33 I N -0.867 119.152 120.570 -0.918 0.000 2.686 33 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 33 I C -0.464 175.345 176.117 -0.514 0.000 1.114 33 I CA -0.809 59.970 61.300 -0.869 0.000 1.038 33 I CB 1.948 39.371 38.000 -0.961 0.000 1.238 33 I HN 0.128 nan 8.210 nan 0.000 0.420 34 G N 4.982 113.538 108.800 -0.406 0.000 2.481 34 G HA2 0.573 4.533 3.960 -0.000 0.000 0.315 34 G HA3 0.573 4.533 3.960 -0.000 0.000 0.315 34 G C -2.393 172.343 174.900 -0.272 0.000 1.231 34 G CA -0.497 44.552 45.100 -0.086 0.000 0.968 34 G HN 0.613 nan 8.290 nan 0.000 0.482 35 W N 0.603 121.979 121.300 0.128 0.000 2.656 35 W HA 0.674 5.334 4.660 -0.000 0.000 0.327 35 W C -0.349 176.301 176.519 0.219 0.000 1.041 35 W CA -0.660 56.791 57.345 0.176 0.000 1.229 35 W CB 2.115 31.671 29.460 0.161 0.000 1.397 35 W HN 0.185 nan 8.180 nan 0.000 0.479 36 L N 2.197 123.752 121.223 0.552 0.000 2.323 36 L HA 0.591 4.931 4.340 -0.000 0.000 0.265 36 L C -0.377 176.768 176.870 0.459 0.000 1.012 36 L CA -1.221 53.906 54.840 0.479 0.000 0.820 36 L CB 2.164 44.538 42.059 0.524 0.000 1.334 36 L HN 0.349 nan 8.230 nan 0.000 0.427 37 Q N 2.082 122.038 119.800 0.260 0.000 2.323 37 Q HA 0.388 4.728 4.340 -0.000 0.000 0.271 37 Q C -1.584 174.325 176.000 -0.151 0.000 1.048 37 Q CA -0.636 55.108 55.803 -0.098 0.000 0.792 37 Q CB 2.553 31.159 28.738 -0.220 0.000 1.280 37 Q HN 0.610 nan 8.270 nan 0.000 0.441 38 Q N 3.694 123.306 119.800 -0.313 0.000 2.320 38 Q HA 0.360 4.700 4.340 -0.000 0.000 0.268 38 Q C -1.382 174.445 176.000 -0.289 0.000 1.023 38 Q CA -0.512 55.011 55.803 -0.468 0.000 0.744 38 Q CB 1.318 29.569 28.738 -0.813 0.000 1.246 38 Q HN 0.460 nan 8.270 nan 0.000 0.462 39 K N 3.846 124.118 120.400 -0.213 0.000 2.154 39 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 39 K C -2.384 174.164 176.600 -0.086 0.000 1.008 39 K CA -1.857 54.362 56.287 -0.112 0.000 0.937 39 K CB 0.446 32.908 32.500 -0.063 0.000 1.002 39 K HN 0.446 nan 8.250 nan 0.000 0.469 40 P HA -0.169 nan 4.420 nan 0.000 0.255 40 P C 0.691 177.976 177.300 -0.026 0.000 1.161 40 P CA 1.387 64.478 63.100 -0.015 0.000 0.768 40 P CB 0.100 31.806 31.700 0.011 0.000 0.746 41 G N 2.472 111.254 108.800 -0.030 0.000 2.435 41 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.245 41 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.245 41 G C 0.531 175.405 174.900 -0.044 0.000 1.073 41 G CA 0.471 45.556 45.100 -0.025 0.000 0.638 41 G HN 0.503 nan 8.290 nan 0.000 0.521 42 K N 1.118 121.479 120.400 -0.064 0.000 2.143 42 K HA 0.668 4.988 4.320 -0.000 0.000 0.239 42 K C 1.127 177.652 176.600 -0.125 0.000 1.048 42 K CA 0.466 56.709 56.287 -0.074 0.000 0.867 42 K CB 0.592 33.050 32.500 -0.070 0.000 1.088 42 K HN 0.318 nan 8.250 nan 0.000 0.510 43 S N -0.833 114.811 115.700 -0.094 0.000 2.566 43 S HA 0.489 4.959 4.470 -0.000 0.000 0.277 43 S C -0.576 173.914 174.600 -0.183 0.000 1.150 43 S CA -0.649 57.502 58.200 -0.083 0.000 1.032 43 S CB 0.072 63.300 63.200 0.046 0.000 1.157 43 S HN 0.250 nan 8.310 nan 0.000 0.507 44 F N 1.304 121.251 119.950 -0.006 0.000 2.397 44 F HA 0.565 5.092 4.527 -0.000 0.000 0.331 44 F C 0.530 176.336 175.800 0.010 0.000 1.090 44 F CA -0.443 57.561 58.000 0.007 0.000 1.065 44 F CB 1.257 40.263 39.000 0.009 0.000 1.184 44 F HN 0.224 nan 8.300 nan 0.000 0.499 45 M N 1.995 121.707 119.600 0.188 0.000 2.327 45 M HA 0.331 4.811 4.480 -0.000 0.000 0.298 45 M C -0.064 176.320 176.300 0.141 0.000 1.065 45 M CA -0.649 54.718 55.300 0.111 0.000 0.916 45 M CB 1.628 34.243 32.600 0.026 0.000 1.630 45 M HN 0.679 nan 8.290 nan 0.000 0.442 46 G N 2.816 111.690 108.800 0.124 0.000 2.378 46 G HA2 0.494 4.453 3.960 -0.000 0.000 0.255 46 G HA3 0.494 4.453 3.960 -0.000 0.000 0.255 46 G C 0.495 175.459 174.900 0.107 0.000 1.270 46 G CA -0.344 44.842 45.100 0.144 0.000 0.876 46 G HN 0.787 nan 8.290 nan 0.000 0.521 47 L N 2.171 123.480 121.223 0.143 0.000 2.356 47 L HA 0.371 4.711 4.340 -0.000 0.000 0.193 47 L C 0.391 177.348 176.870 0.146 0.000 1.087 47 L CA 0.332 55.202 54.840 0.050 0.000 0.817 47 L CB -0.045 42.026 42.059 0.019 0.000 1.035 47 L HN 0.308 nan 8.230 nan 0.000 0.482 48 I N -0.317 120.414 120.570 0.268 0.000 2.608 48 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 48 I C -1.004 175.310 176.117 0.328 0.000 1.049 48 I CA -0.683 60.774 61.300 0.262 0.000 1.063 48 I CB 1.746 39.938 38.000 0.319 0.000 1.248 48 I HN 0.035 nan 8.210 nan 0.000 0.424 49 Y N 3.431 123.845 120.300 0.189 0.000 2.562 49 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 49 Y C 0.113 176.173 175.900 0.267 0.000 1.025 49 Y CA -1.728 56.503 58.100 0.219 0.000 1.082 49 Y CB 0.457 39.018 38.460 0.169 0.000 1.264 49 Y HN 0.520 nan 8.280 nan 0.000 0.478 50 Y N 2.409 122.854 120.300 0.242 0.000 3.054 50 Y HA -0.171 4.379 4.550 -0.000 0.000 0.210 50 Y C 1.211 177.079 175.900 -0.053 0.000 1.212 50 Y CA 1.968 60.110 58.100 0.070 0.000 1.118 50 Y CB -1.031 37.512 38.460 0.138 0.000 1.292 50 Y HN 1.553 nan 8.280 nan 0.000 0.533 51 G N -1.067 107.655 108.800 -0.130 0.000 2.640 51 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.226 51 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.226 51 G C 1.023 175.931 174.900 0.013 0.000 1.222 51 G CA 1.098 46.120 45.100 -0.129 0.000 0.729 51 G HN 1.499 nan 8.290 nan 0.000 0.516 52 T N -2.360 112.155 114.554 -0.065 0.000 2.993 52 T HA 0.293 4.643 4.350 -0.000 0.000 0.260 52 T C 0.396 175.038 174.700 -0.097 0.000 0.939 52 T CA 0.525 62.599 62.100 -0.043 0.000 0.886 52 T CB 0.193 69.033 68.868 -0.047 0.000 1.209 52 T HN 0.375 nan 8.240 nan 0.000 0.518 53 N N 2.663 121.215 118.700 -0.246 0.000 2.420 53 N HA 0.322 5.062 4.740 -0.000 0.000 0.262 53 N C -0.823 174.477 175.510 -0.349 0.000 1.144 53 N CA -0.264 52.528 53.050 -0.430 0.000 0.952 53 N CB 1.076 38.979 38.487 -0.972 0.000 1.081 53 N HN 0.204 nan 8.380 nan 0.000 0.480 54 L N 2.502 123.672 121.223 -0.089 0.000 2.455 54 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 54 L C 0.637 177.618 176.870 0.187 0.000 1.174 54 L CA 0.085 54.958 54.840 0.054 0.000 0.869 54 L CB 0.405 42.508 42.059 0.073 0.000 1.130 54 L HN 0.223 nan 8.230 nan 0.000 0.474 55 V N 2.964 123.039 119.914 0.268 0.000 2.901 55 V HA -0.093 4.027 4.120 -0.000 0.000 0.307 55 V C 0.272 176.464 176.094 0.164 0.000 1.084 55 V CA -0.375 62.093 62.300 0.280 0.000 1.184 55 V CB 0.201 32.133 31.823 0.181 0.000 0.941 55 V HN 0.669 nan 8.190 nan 0.000 0.493 56 D N 3.090 123.571 120.400 0.135 0.000 2.533 56 D HA 0.323 4.963 4.640 -0.000 0.000 0.236 56 D C 1.142 177.480 176.300 0.063 0.000 1.137 56 D CA 1.644 55.696 54.000 0.087 0.000 0.867 56 D CB 0.628 41.464 40.800 0.060 0.000 1.170 56 D HN 0.956 nan 8.370 nan 0.000 0.474 57 G N 1.025 109.860 108.800 0.058 0.000 2.241 57 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.244 57 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.244 57 G C 0.450 175.378 174.900 0.047 0.000 0.998 57 G CA 0.143 45.271 45.100 0.047 0.000 0.621 57 G HN 0.558 nan 8.290 nan 0.000 0.519 58 V N 3.483 123.423 119.914 0.044 0.000 2.637 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.296 58 V C -0.982 175.171 176.094 0.098 0.000 1.046 58 V CA -0.687 61.626 62.300 0.022 0.000 1.066 58 V CB 1.040 32.843 31.823 -0.033 0.000 0.968 58 V HN 0.266 nan 8.190 nan 0.000 0.483 59 P HA 0.200 nan 4.420 nan 0.000 0.272 59 P C 0.807 178.244 177.300 0.230 0.000 1.223 59 P CA -0.214 63.012 63.100 0.209 0.000 0.784 59 P CB 0.521 32.376 31.700 0.258 0.000 0.923 60 S N 1.709 117.485 115.700 0.126 0.000 2.387 60 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 60 S C 1.614 176.248 174.600 0.056 0.000 1.035 60 S CA 1.601 59.850 58.200 0.081 0.000 1.014 60 S CB -0.729 62.495 63.200 0.039 0.000 0.836 60 S HN 0.622 nan 8.310 nan 0.000 0.466 61 R N 0.689 121.195 120.500 0.009 0.000 2.241 61 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 61 R C -0.263 175.879 176.300 -0.264 0.000 1.101 61 R CA 0.691 56.699 56.100 -0.152 0.000 0.995 61 R CB -0.657 29.489 30.300 -0.255 0.000 0.870 61 R HN 0.293 nan 8.270 nan 0.000 0.463 62 F N 1.935 121.857 119.950 -0.047 0.000 2.410 62 F HA 0.283 4.809 4.527 -0.000 0.000 0.348 62 F C 0.579 176.336 175.800 -0.072 0.000 1.106 62 F CA -0.250 57.708 58.000 -0.069 0.000 1.163 62 F CB 1.530 40.517 39.000 -0.023 0.000 1.129 62 F HN 0.092 nan 8.300 nan 0.000 0.516 63 S N 1.338 117.062 115.700 0.040 0.000 2.556 63 S HA 0.900 5.370 4.470 -0.000 0.000 0.271 63 S C -0.705 173.853 174.600 -0.070 0.000 1.135 63 S CA -0.807 57.389 58.200 -0.007 0.000 0.858 63 S CB 1.683 64.862 63.200 -0.036 0.000 1.114 63 S HN 0.915 nan 8.310 nan 0.000 0.468 64 G N 0.331 109.112 108.800 -0.032 0.000 2.453 64 G HA2 0.766 4.726 3.960 -0.000 0.000 0.323 64 G HA3 0.766 4.726 3.960 -0.000 0.000 0.323 64 G C -0.556 174.363 174.900 0.030 0.000 1.198 64 G CA -0.378 44.714 45.100 -0.012 0.000 0.959 64 G HN 1.657 nan 8.290 nan 0.000 0.482 65 S N -0.978 114.775 115.700 0.089 0.000 2.688 65 S HA 0.944 5.414 4.470 -0.000 0.000 0.275 65 S C 0.005 174.705 174.600 0.165 0.000 1.175 65 S CA 0.216 58.465 58.200 0.082 0.000 0.818 65 S CB 1.500 64.708 63.200 0.013 0.000 1.157 65 S HN 2.679 nan 8.310 nan 0.000 0.482 66 G N -0.034 108.794 108.800 0.046 0.000 2.541 66 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 66 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 66 G C -0.431 174.338 174.900 -0.220 0.000 1.286 66 G CA 0.206 45.225 45.100 -0.135 0.000 0.894 66 G HN 2.426 nan 8.290 nan 0.000 0.575 67 S N -1.449 113.916 115.700 -0.558 0.000 2.636 67 S HA 0.960 5.430 4.470 -0.000 0.000 0.268 67 S C 1.306 175.637 174.600 -0.449 0.000 1.159 67 S CA 0.669 58.661 58.200 -0.348 0.000 0.815 67 S CB 1.213 64.339 63.200 -0.122 0.000 1.130 67 S HN 3.083 nan 8.310 nan 0.000 0.471 68 G N 1.603 110.324 108.800 -0.132 0.000 2.677 68 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.321 68 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.321 68 G C 0.840 175.712 174.900 -0.046 0.000 1.181 68 G CA 1.287 46.344 45.100 -0.073 0.000 0.965 68 G HN 2.154 nan 8.290 nan 0.000 0.548 69 A N -0.126 122.619 122.820 -0.126 0.000 2.508 69 A HA 0.546 4.866 4.320 -0.000 0.000 0.257 69 A C 0.189 177.706 177.584 -0.112 0.000 1.226 69 A CA 0.943 52.932 52.037 -0.080 0.000 0.947 69 A CB 0.444 19.368 19.000 -0.127 0.000 1.079 69 A HN 0.494 nan 8.150 nan 0.000 0.531 70 D N -0.493 119.689 120.400 -0.363 0.000 2.686 70 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 70 D C -1.663 174.310 176.300 -0.545 0.000 1.260 70 D CA 0.127 53.995 54.000 -0.219 0.000 0.910 70 D CB 1.407 42.170 40.800 -0.061 0.000 1.323 70 D HN 0.235 nan 8.370 nan 0.000 0.561 71 Y N -0.089 120.282 120.300 0.118 0.000 2.605 71 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 71 Y C 0.112 176.183 175.900 0.286 0.000 1.036 71 Y CA -0.727 57.482 58.100 0.182 0.000 1.065 71 Y CB 2.322 40.900 38.460 0.197 0.000 1.288 71 Y HN 0.082 nan 8.280 nan 0.000 0.481 72 S N 1.706 117.641 115.700 0.392 0.000 2.548 72 S HA 0.500 4.970 4.470 -0.000 0.000 0.276 72 S C -1.883 172.583 174.600 -0.223 0.000 1.129 72 S CA -0.610 57.661 58.200 0.117 0.000 0.931 72 S CB 1.884 65.088 63.200 0.006 0.000 1.068 72 S HN 0.513 nan 8.310 nan 0.000 0.480 73 L N 2.878 123.617 121.223 -0.807 0.000 2.289 73 L HA 0.709 5.049 4.340 -0.000 0.000 0.285 73 L C -0.544 176.020 176.870 -0.510 0.000 1.049 73 L CA 0.534 54.789 54.840 -0.974 0.000 0.804 73 L CB 1.183 42.269 42.059 -1.623 0.000 1.195 73 L HN 0.671 nan 8.230 nan 0.000 0.428 74 T N 6.459 120.804 114.554 -0.348 0.000 2.812 74 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 74 T C -0.282 174.234 174.700 -0.306 0.000 0.990 74 T CA -0.158 61.775 62.100 -0.278 0.000 0.960 74 T CB 0.774 69.526 68.868 -0.193 0.000 0.948 74 T HN 0.419 nan 8.240 nan 0.000 0.438 75 I N 2.525 122.865 120.570 -0.384 0.000 2.354 75 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 75 I C 0.233 176.129 176.117 -0.368 0.000 0.989 75 I CA -0.566 60.419 61.300 -0.524 0.000 1.188 75 I CB 1.511 39.120 38.000 -0.653 0.000 1.342 75 I HN 0.484 nan 8.210 nan 0.000 0.457 76 S N 3.850 119.353 115.700 -0.329 0.000 2.437 76 S HA 0.315 4.785 4.470 -0.000 0.000 0.305 76 S C 0.071 174.546 174.600 -0.208 0.000 1.109 76 S CA -0.503 57.565 58.200 -0.219 0.000 1.099 76 S CB 1.361 64.464 63.200 -0.161 0.000 1.004 76 S HN 0.738 nan 8.310 nan 0.000 0.475 77 S N 2.737 118.339 115.700 -0.164 0.000 3.488 77 S HA -0.151 4.319 4.470 -0.000 0.000 0.492 77 S C -0.031 174.468 174.600 -0.168 0.000 0.779 77 S CA -0.297 57.823 58.200 -0.133 0.000 1.378 77 S CB -1.316 61.825 63.200 -0.098 0.000 0.924 77 S HN 0.665 nan 8.310 nan 0.000 0.719 78 L N 3.323 124.433 121.223 -0.189 0.000 2.513 78 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 78 L C 0.886 177.659 176.870 -0.162 0.000 1.187 78 L CA 0.028 54.716 54.840 -0.252 0.000 0.895 78 L CB 0.298 42.148 42.059 -0.348 0.000 1.147 78 L HN 0.605 nan 8.230 nan 0.000 0.483 79 D N 1.147 121.459 120.400 -0.146 0.000 2.312 79 D HA 0.064 4.704 4.640 -0.000 0.000 0.248 79 D C 1.164 177.458 176.300 -0.010 0.000 1.086 79 D CA -0.079 53.895 54.000 -0.043 0.000 0.948 79 D CB 1.450 42.246 40.800 -0.008 0.000 1.162 79 D HN 0.497 nan 8.370 nan 0.000 0.446 80 S N 1.539 117.310 115.700 0.118 0.000 2.419 80 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 80 S C 1.577 176.332 174.600 0.259 0.000 1.019 80 S CA 1.119 59.487 58.200 0.281 0.000 0.982 80 S CB -0.246 63.071 63.200 0.196 0.000 0.789 80 S HN 0.574 nan 8.310 nan 0.000 0.490 81 E N 1.563 121.846 120.200 0.138 0.000 2.338 81 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 81 E C 0.786 177.467 176.600 0.135 0.000 1.007 81 E CA 1.019 57.496 56.400 0.128 0.000 0.849 81 E CB -0.209 29.554 29.700 0.104 0.000 0.774 81 E HN 0.553 nan 8.360 nan 0.000 0.506 82 D N -0.598 119.839 120.400 0.062 0.000 2.349 82 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 82 D C -0.456 175.851 176.300 0.012 0.000 1.029 82 D CA 0.209 54.253 54.000 0.073 0.000 0.879 82 D CB -0.100 40.644 40.800 -0.094 0.000 0.906 82 D HN 0.188 nan 8.370 nan 0.000 0.528 83 F N 1.405 121.450 119.950 0.158 0.000 2.464 83 F HA 0.397 4.924 4.527 -0.000 0.000 0.353 83 F C 0.908 176.777 175.800 0.115 0.000 1.191 83 F CA -0.322 57.764 58.000 0.143 0.000 1.147 83 F CB 0.470 39.521 39.000 0.085 0.000 1.294 83 F HN -0.162 nan 8.300 nan 0.000 0.583 84 A N 2.091 125.073 122.820 0.272 0.000 2.493 84 A HA 0.577 4.897 4.320 -0.000 0.000 0.300 84 A C -1.535 176.055 177.584 0.010 0.000 1.152 84 A CA -1.022 51.043 52.037 0.048 0.000 0.643 84 A CB 0.935 19.838 19.000 -0.160 0.000 1.316 84 A HN 0.299 nan 8.150 nan 0.000 0.469 85 D N -0.222 120.089 120.400 -0.148 0.000 2.225 85 D HA 0.633 5.273 4.640 -0.000 0.000 0.249 85 D C -1.486 174.610 176.300 -0.340 0.000 1.052 85 D CA 0.842 54.770 54.000 -0.120 0.000 0.909 85 D CB 0.863 41.635 40.800 -0.045 0.000 1.186 85 D HN 0.330 nan 8.370 nan 0.000 0.431 86 Y N 0.468 120.717 120.300 -0.085 0.000 2.442 86 Y HA 0.412 4.962 4.550 -0.000 0.000 0.344 86 Y C -0.722 175.166 175.900 -0.021 0.000 0.976 86 Y CA -0.887 57.276 58.100 0.104 0.000 1.040 86 Y CB 1.398 39.960 38.460 0.169 0.000 1.228 86 Y HN 0.243 nan 8.280 nan 0.000 0.451 87 Y N 0.893 121.507 120.300 0.523 0.000 2.536 87 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 87 Y C -0.133 175.944 175.900 0.295 0.000 1.000 87 Y CA -1.396 56.952 58.100 0.412 0.000 1.051 87 Y CB 1.634 40.323 38.460 0.381 0.000 1.259 87 Y HN 0.735 nan 8.280 nan 0.000 0.468 88 c N 0.829 119.507 118.600 0.130 0.000 2.366 88 c HA 0.897 5.467 4.570 -0.000 0.000 0.345 88 c C -0.287 173.667 174.090 -0.227 0.000 1.209 88 c CA -1.067 54.997 56.329 -0.441 0.000 2.050 88 c CB 0.764 42.665 42.510 -1.015 0.000 2.359 88 c HN 0.724 nan 8.230 nan 0.000 0.527 89 V N 3.599 123.269 119.914 -0.408 0.000 2.735 89 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 89 V C -0.809 174.937 176.094 -0.580 0.000 1.061 89 V CA -0.041 61.903 62.300 -0.594 0.000 0.913 89 V CB 2.143 33.501 31.823 -0.775 0.000 1.005 89 V HN 1.170 nan 8.190 nan 0.000 0.428 90 Q N 5.046 124.504 119.800 -0.569 0.000 2.274 90 Q HA 0.561 4.901 4.340 -0.000 0.000 0.260 90 Q C -1.039 174.582 176.000 -0.632 0.000 0.974 90 Q CA -0.307 55.132 55.803 -0.606 0.000 0.876 90 Q CB 1.415 29.899 28.738 -0.424 0.000 1.297 90 Q HN 0.853 nan 8.270 nan 0.000 0.446 91 Y N -0.244 119.687 120.300 -0.614 0.000 2.666 91 Y HA 0.734 5.284 4.550 -0.000 0.000 0.264 91 Y C 0.891 176.623 175.900 -0.279 0.000 1.054 91 Y CA -0.543 57.080 58.100 -0.795 0.000 1.121 91 Y CB -0.151 37.552 38.460 -1.260 0.000 1.190 91 Y HN 0.704 nan 8.280 nan 0.000 0.587 92 A N 0.328 123.029 122.820 -0.199 0.000 1.929 92 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 92 A C 0.931 178.528 177.584 0.022 0.000 1.176 92 A CA 1.192 53.184 52.037 -0.075 0.000 0.628 92 A CB -0.040 18.896 19.000 -0.106 0.000 0.816 92 A HN 0.601 nan 8.150 nan 0.000 0.444 93 Q N -1.355 118.473 119.800 0.047 0.000 2.421 93 Q HA 0.562 4.902 4.340 -0.000 0.000 0.280 93 Q C -1.902 174.208 176.000 0.184 0.000 1.085 93 Q CA -1.054 54.805 55.803 0.093 0.000 0.807 93 Q CB 1.908 30.671 28.738 0.043 0.000 1.405 93 Q HN 0.205 nan 8.270 nan 0.000 0.419 94 L N 2.987 124.292 121.223 0.137 0.000 2.326 94 L HA 0.413 4.753 4.340 -0.000 0.000 0.278 94 L C -1.907 174.992 176.870 0.048 0.000 1.092 94 L CA -1.383 53.506 54.840 0.081 0.000 0.810 94 L CB -0.093 41.960 42.059 -0.010 0.000 1.153 94 L HN 0.469 nan 8.230 nan 0.000 0.439 95 P HA 0.143 nan 4.420 nan 0.000 0.278 95 P C -1.020 176.373 177.300 0.155 0.000 1.238 95 P CA -0.500 62.623 63.100 0.038 0.000 0.794 95 P CB 0.392 32.108 31.700 0.027 0.000 0.955 96 Y N 1.052 121.329 120.300 -0.038 0.000 2.610 96 Y HA 0.175 4.725 4.550 -0.000 0.000 0.332 96 Y C 1.538 177.364 175.900 -0.124 0.000 1.201 96 Y CA -0.198 57.837 58.100 -0.107 0.000 1.465 96 Y CB -0.346 38.030 38.460 -0.140 0.000 1.283 96 Y HN 0.347 nan 8.280 nan 0.000 0.563 97 T N 0.810 115.324 114.554 -0.067 0.000 2.887 97 T HA 0.781 5.131 4.350 -0.000 0.000 0.288 97 T C -0.824 173.741 174.700 -0.226 0.000 1.021 97 T CA -0.816 61.261 62.100 -0.039 0.000 1.000 97 T CB 1.466 70.335 68.868 0.003 0.000 1.034 97 T HN 0.177 nan 8.240 nan 0.000 0.467 98 F N 0.129 120.078 119.950 -0.003 0.000 2.541 98 F HA 0.736 5.263 4.527 -0.000 0.000 0.331 98 F C 1.194 177.019 175.800 0.042 0.000 1.057 98 F CA -0.589 57.410 58.000 -0.001 0.000 0.975 98 F CB 1.556 40.547 39.000 -0.015 0.000 1.246 98 F HN 0.989 nan 8.300 nan 0.000 0.484 99 G N -0.295 108.679 108.800 0.291 0.000 2.547 99 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 99 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 99 G C 0.896 175.997 174.900 0.334 0.000 1.211 99 G CA -0.262 44.982 45.100 0.240 0.000 0.950 99 G HN 0.888 nan 8.290 nan 0.000 0.504 100 G N -1.197 107.748 108.800 0.241 0.000 2.422 100 G HA2 0.425 4.385 3.960 -0.000 0.000 0.218 100 G HA3 0.425 4.385 3.960 -0.000 0.000 0.218 100 G C 0.994 176.043 174.900 0.248 0.000 1.140 100 G CA 1.106 46.344 45.100 0.230 0.000 0.775 100 G HN 2.038 nan 8.290 nan 0.000 0.545 101 G N -2.526 106.341 108.800 0.111 0.000 2.539 101 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 101 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 101 G C -0.736 174.105 174.900 -0.099 0.000 1.258 101 G CA -0.348 44.569 45.100 -0.306 0.000 0.846 101 G HN 0.667 nan 8.290 nan 0.000 0.647 102 T N 1.191 115.692 114.554 -0.088 0.000 2.879 102 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 102 T C -0.116 174.639 174.700 0.091 0.000 0.993 102 T CA -0.649 61.476 62.100 0.042 0.000 0.975 102 T CB 1.818 70.742 68.868 0.093 0.000 0.981 102 T HN 0.701 nan 8.240 nan 0.000 0.439 103 K N 3.662 124.116 120.400 0.091 0.000 2.263 103 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 103 K C -0.873 175.840 176.600 0.189 0.000 1.033 103 K CA -0.792 55.579 56.287 0.141 0.000 0.884 103 K CB 0.476 33.039 32.500 0.105 0.000 1.107 103 K HN 0.300 nan 8.250 nan 0.000 0.460 104 L N 3.895 125.281 121.223 0.271 0.000 2.360 104 L HA 0.224 4.564 4.340 -0.000 0.000 0.276 104 L C 0.333 177.473 176.870 0.449 0.000 1.121 104 L CA 0.620 55.644 54.840 0.306 0.000 0.845 104 L CB 0.916 43.117 42.059 0.238 0.000 1.143 104 L HN 0.652 nan 8.230 nan 0.000 0.452 105 E N 3.696 124.137 120.200 0.401 0.000 2.256 105 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 105 E C -0.926 175.769 176.600 0.159 0.000 0.892 105 E CA -0.831 55.738 56.400 0.282 0.000 0.775 105 E CB 1.604 31.454 29.700 0.251 0.000 1.207 105 E HN 0.410 nan 8.360 nan 0.000 0.420 106 I N 3.694 124.142 120.570 -0.204 0.000 2.436 106 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 106 I C 0.478 176.534 176.117 -0.101 0.000 1.083 106 I CA -0.241 60.792 61.300 -0.445 0.000 1.372 106 I CB 0.346 37.958 38.000 -0.647 0.000 1.408 106 I HN 0.229 nan 8.210 nan 0.000 0.516 107 K N 8.247 128.632 120.400 -0.024 0.000 2.326 107 K HA 0.340 4.660 4.320 -0.000 0.000 0.275 107 K C -0.294 176.173 176.600 -0.222 0.000 1.018 107 K CA 0.077 56.365 56.287 0.001 0.000 0.962 107 K CB 0.654 33.195 32.500 0.068 0.000 0.953 107 K HN 0.761 nan 8.250 nan 0.000 0.475 108 R N 1.591 121.807 120.500 -0.473 0.000 2.747 108 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 108 R C -1.299 174.769 176.300 -0.388 0.000 1.032 108 R CA -1.001 54.804 56.100 -0.491 0.000 0.896 108 R CB 0.461 30.399 30.300 -0.603 0.000 1.253 108 R HN 0.497 nan 8.270 nan 0.000 0.461 109 A N 0.887 123.593 122.820 -0.189 0.000 2.425 109 A HA 0.263 4.583 4.320 -0.000 0.000 0.242 109 A C -0.635 176.997 177.584 0.080 0.000 1.077 109 A CA -0.223 51.800 52.037 -0.022 0.000 0.781 109 A CB -0.059 18.937 19.000 -0.006 0.000 1.020 109 A HN 0.653 nan 8.150 nan 0.000 0.494 110 D N 0.483 121.005 120.400 0.204 0.000 2.424 110 D HA 0.474 5.114 4.640 -0.000 0.000 0.244 110 D C 0.052 176.504 176.300 0.253 0.000 1.134 110 D CA 1.177 55.371 54.000 0.324 0.000 0.881 110 D CB 1.117 42.070 40.800 0.255 0.000 1.191 110 D HN 0.727 nan 8.370 nan 0.000 0.445 111 A N 1.149 124.165 122.820 0.325 0.000 2.398 111 A HA 0.707 5.026 4.320 -0.000 0.000 0.301 111 A C -0.377 177.338 177.584 0.218 0.000 1.041 111 A CA -0.737 51.435 52.037 0.225 0.000 0.711 111 A CB 1.469 20.576 19.000 0.177 0.000 1.240 111 A HN 0.552 nan 8.150 nan 0.000 0.420 112 A N 3.370 126.274 122.820 0.141 0.000 2.351 112 A HA 0.752 5.072 4.320 -0.000 0.000 0.257 112 A C -2.285 175.323 177.584 0.039 0.000 1.087 112 A CA -1.334 50.735 52.037 0.054 0.000 0.798 112 A CB -0.269 18.776 19.000 0.074 0.000 1.033 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.225 nan 4.420 nan 0.000 0.277 113 P C -0.595 176.747 177.300 0.071 0.000 1.240 113 P CA -0.048 63.103 63.100 0.085 0.000 0.798 113 P CB 0.654 32.323 31.700 -0.052 0.000 0.979 114 T N 1.613 116.234 114.554 0.111 0.000 2.875 114 T HA 0.242 4.592 4.350 -0.000 0.000 0.307 114 T C 0.323 175.089 174.700 0.110 0.000 1.013 114 T CA -0.325 61.829 62.100 0.089 0.000 0.970 114 T CB -0.282 68.638 68.868 0.086 0.000 0.986 114 T HN 0.085 nan 8.240 nan 0.000 0.536 115 V N 3.639 123.596 119.914 0.072 0.000 2.530 115 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 115 V C 0.385 176.531 176.094 0.086 0.000 1.048 115 V CA -0.332 62.010 62.300 0.072 0.000 0.997 115 V CB 1.175 32.998 31.823 0.000 0.000 0.987 115 V HN 0.859 nan 8.190 nan 0.000 0.477 116 S N 5.344 121.140 115.700 0.160 0.000 2.672 116 S HA 0.575 5.044 4.470 -0.000 0.000 0.291 116 S C -0.560 174.107 174.600 0.112 0.000 1.145 116 S CA -0.363 57.909 58.200 0.119 0.000 1.013 116 S CB 1.546 64.917 63.200 0.285 0.000 1.017 116 S HN 0.663 nan 8.310 nan 0.000 0.487 117 I N 3.416 123.934 120.570 -0.085 0.000 2.428 117 I HA 0.599 4.768 4.170 -0.000 0.000 0.296 117 I C -1.661 174.311 176.117 -0.241 0.000 0.985 117 I CA -0.918 60.407 61.300 0.043 0.000 1.260 117 I CB 0.647 38.752 38.000 0.175 0.000 1.389 117 I HN 0.541 nan 8.210 nan 0.000 0.484 118 F N 7.387 127.379 119.950 0.069 0.000 2.539 118 F HA 0.507 5.033 4.527 -0.000 0.000 0.318 118 F C -2.261 173.436 175.800 -0.171 0.000 1.135 118 F CA -2.022 55.939 58.000 -0.064 0.000 0.915 118 F CB 1.427 40.402 39.000 -0.042 0.000 1.176 118 F HN 0.297 nan 8.300 nan 0.000 0.440 119 P HA 0.275 nan 4.420 nan 0.000 0.277 119 P C -2.654 174.495 177.300 -0.251 0.000 1.271 119 P CA -1.619 61.182 63.100 -0.498 0.000 0.795 119 P CB -0.019 31.122 31.700 -0.932 0.000 1.101 120 P HA 0.025 nan 4.420 nan 0.000 0.265 120 P C 0.057 177.242 177.300 -0.193 0.000 1.193 120 P CA 0.250 63.164 63.100 -0.309 0.000 0.765 120 P CB -0.024 31.354 31.700 -0.536 0.000 0.823 121 S N 1.384 117.006 115.700 -0.131 0.000 2.589 121 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 121 S C 1.312 175.867 174.600 -0.075 0.000 1.342 121 S CA -0.118 58.033 58.200 -0.081 0.000 1.005 121 S CB 0.290 63.454 63.200 -0.060 0.000 0.909 121 S HN 0.332 nan 8.310 nan 0.000 0.555 122 S N 1.385 117.057 115.700 -0.046 0.000 2.382 122 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 122 S C 1.772 176.352 174.600 -0.032 0.000 1.027 122 S CA 1.618 59.800 58.200 -0.031 0.000 0.991 122 S CB -0.623 62.568 63.200 -0.016 0.000 0.823 122 S HN 0.837 nan 8.310 nan 0.000 0.469 123 E N 1.317 121.497 120.200 -0.034 0.000 2.058 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 123 E C 2.195 178.770 176.600 -0.041 0.000 0.997 123 E CA 1.216 57.597 56.400 -0.032 0.000 0.801 123 E CB -0.202 29.479 29.700 -0.031 0.000 0.746 123 E HN 0.503 nan 8.360 nan 0.000 0.450 124 Q N 0.148 119.913 119.800 -0.059 0.000 2.079 124 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 124 Q C 2.152 178.108 176.000 -0.073 0.000 0.974 124 Q CA 0.944 56.703 55.803 -0.073 0.000 0.840 124 Q CB -0.023 28.654 28.738 -0.102 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.430 125 L N 0.389 121.565 121.223 -0.078 0.000 2.131 125 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 125 L C 2.716 179.573 176.870 -0.020 0.000 1.092 125 L CA 1.649 56.456 54.840 -0.055 0.000 0.759 125 L CB -0.659 41.377 42.059 -0.039 0.000 0.903 125 L HN 0.431 nan 8.230 nan 0.000 0.435 126 T N -3.722 110.820 114.554 -0.019 0.000 2.857 126 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 126 T C 1.981 176.674 174.700 -0.011 0.000 1.048 126 T CA 1.166 63.260 62.100 -0.009 0.000 1.139 126 T CB -0.483 68.380 68.868 -0.009 0.000 0.874 126 T HN 0.407 nan 8.240 nan 0.000 0.455 127 S N 0.621 116.309 115.700 -0.020 0.000 2.515 127 S HA 0.373 4.843 4.470 -0.000 0.000 0.231 127 S C 1.950 176.539 174.600 -0.018 0.000 0.987 127 S CA 0.705 58.893 58.200 -0.020 0.000 0.936 127 S CB -0.674 62.510 63.200 -0.026 0.000 0.766 127 S HN 1.326 nan 8.310 nan 0.000 0.528 128 G N -0.283 108.506 108.800 -0.019 0.000 2.231 128 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.206 128 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.206 128 G C 0.358 175.246 174.900 -0.020 0.000 0.996 128 G CA -0.211 44.883 45.100 -0.011 0.000 0.645 128 G HN 1.037 nan 8.290 nan 0.000 0.498 129 G N -0.471 108.304 108.800 -0.042 0.000 2.511 129 G HA2 0.840 4.800 3.960 -0.000 0.000 0.316 129 G HA3 0.840 4.800 3.960 -0.000 0.000 0.316 129 G C -0.227 174.607 174.900 -0.111 0.000 1.210 129 G CA 0.012 45.074 45.100 -0.063 0.000 0.969 129 G HN 1.685 nan 8.290 nan 0.000 0.492 130 A N -0.027 122.701 122.820 -0.152 0.000 2.509 130 A HA 0.657 4.977 4.320 -0.000 0.000 0.282 130 A C -0.488 176.928 177.584 -0.281 0.000 1.054 130 A CA -0.417 51.442 52.037 -0.295 0.000 0.820 130 A CB 1.068 19.831 19.000 -0.396 0.000 1.333 130 A HN 0.779 nan 8.150 nan 0.000 0.409 131 S N 0.783 116.316 115.700 -0.280 0.000 2.473 131 S HA 0.636 5.106 4.470 -0.000 0.000 0.307 131 S C -0.369 174.088 174.600 -0.239 0.000 1.094 131 S CA -0.551 57.505 58.200 -0.239 0.000 1.070 131 S CB 1.694 64.787 63.200 -0.179 0.000 1.019 131 S HN 0.757 nan 8.310 nan 0.000 0.480 132 V N 3.805 123.579 119.914 -0.232 0.000 2.334 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 132 V C -0.153 175.959 176.094 0.030 0.000 1.016 132 V CA -0.663 61.595 62.300 -0.071 0.000 0.832 132 V CB 1.110 32.930 31.823 -0.005 0.000 0.999 132 V HN 0.685 nan 8.190 nan 0.000 0.439 133 V N 3.666 123.636 119.914 0.094 0.000 2.567 133 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 133 V C 0.059 176.242 176.094 0.147 0.000 1.049 133 V CA -0.352 61.944 62.300 -0.007 0.000 0.969 133 V CB 1.679 33.320 31.823 -0.305 0.000 0.995 133 V HN 0.962 nan 8.190 nan 0.000 0.471 134 c N 5.666 124.271 118.600 0.008 0.000 2.432 134 c HA 0.643 5.213 4.570 -0.000 0.000 0.334 134 c C -0.800 173.202 174.090 -0.146 0.000 1.155 134 c CA -0.783 55.552 56.329 0.011 0.000 1.335 134 c CB -0.030 42.462 42.510 -0.030 0.000 1.964 134 c HN 0.691 nan 8.230 nan 0.000 0.444 135 F N 5.870 125.940 119.950 0.199 0.000 2.410 135 F HA 0.641 5.168 4.527 -0.000 0.000 0.349 135 F C -0.013 175.856 175.800 0.115 0.000 1.117 135 F CA -0.789 57.292 58.000 0.134 0.000 1.104 135 F CB 1.148 40.236 39.000 0.146 0.000 1.122 135 F HN 0.247 nan 8.300 nan 0.000 0.483 136 L N 4.855 126.260 121.223 0.303 0.000 2.324 136 L HA 0.431 4.771 4.340 -0.000 0.000 0.274 136 L C -0.571 176.545 176.870 0.410 0.000 1.012 136 L CA -0.391 54.596 54.840 0.245 0.000 0.859 136 L CB 0.369 42.481 42.059 0.088 0.000 1.224 136 L HN 0.417 nan 8.230 nan 0.000 0.429 137 N N 1.908 120.800 118.700 0.320 0.000 2.370 137 N HA 0.390 5.130 4.740 -0.000 0.000 0.303 137 N C -0.360 175.265 175.510 0.192 0.000 1.103 137 N CA -0.872 52.314 53.050 0.227 0.000 0.848 137 N CB 1.230 39.783 38.487 0.109 0.000 1.235 137 N HN 0.385 nan 8.380 nan 0.000 0.496 138 N N -0.188 118.533 118.700 0.034 0.000 2.671 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 138 N C -1.380 174.175 175.510 0.075 0.000 1.053 138 N CA 0.694 53.734 53.050 -0.017 0.000 0.732 138 N CB -1.517 36.974 38.487 0.006 0.000 0.887 138 N HN 0.474 nan 8.380 nan 0.000 0.546 139 F N -1.934 118.070 119.950 0.089 0.000 2.598 139 F HA 0.852 5.379 4.527 -0.000 0.000 0.327 139 F C -0.404 175.559 175.800 0.272 0.000 1.057 139 F CA -1.506 56.522 58.000 0.045 0.000 0.957 139 F CB 1.387 40.251 39.000 -0.227 0.000 1.278 139 F HN 0.025 nan 8.300 nan 0.000 0.484 140 Y N 2.111 122.655 120.300 0.407 0.000 2.482 140 Y HA 0.514 5.064 4.550 -0.000 0.000 0.334 140 Y C -2.941 173.266 175.900 0.510 0.000 1.091 140 Y CA -2.140 56.220 58.100 0.433 0.000 1.027 140 Y CB 2.532 41.142 38.460 0.249 0.000 1.306 140 Y HN 0.533 nan 8.280 nan 0.000 0.446 141 P HA 0.155 nan 4.420 nan 0.000 0.289 141 P C -0.271 176.957 177.300 -0.121 0.000 1.299 141 P CA -0.181 62.490 63.100 -0.715 0.000 0.766 141 P CB 1.121 32.468 31.700 -0.588 0.000 1.226 142 K N -0.774 119.325 120.400 -0.502 0.000 2.147 142 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 142 K C -0.013 176.588 176.600 0.002 0.000 1.049 142 K CA 1.051 57.017 56.287 -0.535 0.000 0.936 142 K CB -0.693 31.114 32.500 -1.154 0.000 0.722 142 K HN 0.239 nan 8.250 nan 0.000 0.446 143 D N 1.612 121.970 120.400 -0.070 0.000 2.401 143 D HA 0.183 4.823 4.640 -0.000 0.000 0.254 143 D C -0.429 175.906 176.300 0.059 0.000 1.192 143 D CA 0.507 54.487 54.000 -0.032 0.000 0.885 143 D CB 0.960 41.703 40.800 -0.096 0.000 1.147 143 D HN 0.276 nan 8.370 nan 0.000 0.478 144 I N 1.967 122.577 120.570 0.066 0.000 2.841 144 I HA 0.203 4.373 4.170 -0.000 0.000 0.298 144 I C -1.526 174.623 176.117 0.054 0.000 1.304 144 I CA -0.694 60.613 61.300 0.012 0.000 1.019 144 I CB 2.243 40.082 38.000 -0.268 0.000 1.282 144 I HN 0.162 nan 8.210 nan 0.000 0.432 145 N N 5.607 124.314 118.700 0.012 0.000 2.269 145 N HA 0.536 5.276 4.740 -0.000 0.000 0.304 145 N C -2.088 173.416 175.510 -0.011 0.000 1.072 145 N CA -0.339 52.732 53.050 0.035 0.000 0.802 145 N CB 2.847 41.347 38.487 0.022 0.000 1.348 145 N HN 0.397 nan 8.380 nan 0.000 0.484 146 V N 2.822 122.738 119.914 0.003 0.000 2.555 146 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 146 V C -0.798 175.251 176.094 -0.075 0.000 1.038 146 V CA -0.588 61.661 62.300 -0.084 0.000 0.887 146 V CB 1.651 33.412 31.823 -0.103 0.000 0.991 146 V HN 0.647 nan 8.190 nan 0.000 0.434 147 K N 4.984 125.285 120.400 -0.165 0.000 2.316 147 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 147 K C -1.952 174.524 176.600 -0.207 0.000 0.934 147 K CA -0.625 55.607 56.287 -0.091 0.000 0.802 147 K CB 1.767 34.236 32.500 -0.052 0.000 1.171 147 K HN 0.720 nan 8.250 nan 0.000 0.426 148 W N 3.012 124.311 121.300 -0.002 0.000 2.529 148 W HA 0.409 5.069 4.660 -0.000 0.000 0.321 148 W C -0.297 176.204 176.519 -0.030 0.000 1.047 148 W CA -0.608 56.736 57.345 -0.002 0.000 1.216 148 W CB 1.605 31.074 29.460 0.015 0.000 1.357 148 W HN 0.237 nan 8.180 nan 0.000 0.489 149 K N 4.069 124.588 120.400 0.198 0.000 2.397 149 K HA 0.578 4.898 4.320 -0.000 0.000 0.253 149 K C -0.962 175.621 176.600 -0.029 0.000 0.932 149 K CA -0.819 55.498 56.287 0.050 0.000 0.795 149 K CB 2.193 34.680 32.500 -0.022 0.000 1.159 149 K HN 0.352 nan 8.250 nan 0.000 0.424 150 I N 2.988 123.458 120.570 -0.168 0.000 2.355 150 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 150 I C -0.522 175.353 176.117 -0.404 0.000 0.999 150 I CA -0.441 60.590 61.300 -0.448 0.000 1.163 150 I CB 1.358 39.018 38.000 -0.567 0.000 1.316 150 I HN 0.669 nan 8.210 nan 0.000 0.454 151 D N 5.689 125.864 120.400 -0.374 0.000 2.686 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 151 D C 1.153 177.369 176.300 -0.140 0.000 1.160 151 D CA 1.641 55.516 54.000 -0.209 0.000 0.645 151 D CB -0.875 39.853 40.800 -0.120 0.000 1.039 151 D HN 1.132 nan 8.370 nan 0.000 0.423 152 G N -1.630 107.093 108.800 -0.129 0.000 2.253 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 152 G C 0.458 175.316 174.900 -0.070 0.000 0.998 152 G CA 0.456 45.506 45.100 -0.083 0.000 0.621 152 G HN 0.597 nan 8.290 nan 0.000 0.524 153 S N 0.699 116.345 115.700 -0.089 0.000 2.525 153 S HA 0.493 4.962 4.470 -0.000 0.000 0.278 153 S C 0.095 174.666 174.600 -0.048 0.000 1.234 153 S CA -0.380 57.779 58.200 -0.067 0.000 1.058 153 S CB 1.943 65.095 63.200 -0.081 0.000 0.983 153 S HN 0.513 nan 8.310 nan 0.000 0.495 154 E N 1.760 121.950 120.200 -0.016 0.000 2.366 154 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 154 E C -0.127 176.489 176.600 0.027 0.000 1.015 154 E CA -0.397 56.015 56.400 0.019 0.000 0.906 154 E CB 0.456 30.169 29.700 0.022 0.000 0.979 154 E HN 0.289 nan 8.360 nan 0.000 0.443 155 R N 3.784 124.326 120.500 0.071 0.000 2.265 155 R HA 0.140 4.480 4.340 -0.000 0.000 0.328 155 R C 0.096 176.445 176.300 0.081 0.000 0.969 155 R CA 0.043 56.175 56.100 0.053 0.000 0.832 155 R CB 0.829 31.152 30.300 0.038 0.000 1.139 155 R HN 0.671 nan 8.270 nan 0.000 0.457 156 Q N 2.015 121.843 119.800 0.047 0.000 2.481 156 Q HA 0.197 4.537 4.340 -0.000 0.000 0.219 156 Q C -0.241 175.777 176.000 0.030 0.000 0.920 156 Q CA 0.177 56.014 55.803 0.056 0.000 0.915 156 Q CB 0.257 29.024 28.738 0.049 0.000 1.057 156 Q HN 0.496 nan 8.270 nan 0.000 0.581 157 N N 0.406 119.112 118.700 0.010 0.000 2.513 157 N HA 0.223 4.963 4.740 -0.000 0.000 0.268 157 N C 0.370 175.861 175.510 -0.031 0.000 1.180 157 N CA 1.308 54.357 53.050 -0.002 0.000 0.948 157 N CB 0.950 39.437 38.487 0.000 0.000 1.083 157 N HN 0.459 nan 8.380 nan 0.000 0.455 158 G N -0.009 108.771 108.800 -0.034 0.000 2.132 158 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 158 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 158 G C -0.439 174.392 174.900 -0.114 0.000 1.000 158 G CA -0.064 44.995 45.100 -0.067 0.000 0.693 158 G HN 0.458 nan 8.290 nan 0.000 0.515 159 V N 0.778 120.644 119.914 -0.081 0.000 2.427 159 V HA 0.733 4.853 4.120 -0.000 0.000 0.286 159 V C 0.194 176.275 176.094 -0.022 0.000 1.034 159 V CA -0.796 61.455 62.300 -0.083 0.000 0.893 159 V CB 1.616 33.448 31.823 0.015 0.000 0.982 159 V HN 0.237 nan 8.190 nan 0.000 0.452 160 L N 5.289 126.488 121.223 -0.040 0.000 2.346 160 L HA 0.628 4.968 4.340 -0.000 0.000 0.276 160 L C -0.137 176.693 176.870 -0.067 0.000 1.006 160 L CA -0.128 54.694 54.840 -0.030 0.000 0.817 160 L CB 1.903 43.937 42.059 -0.041 0.000 1.272 160 L HN 0.574 nan 8.230 nan 0.000 0.421 161 N N 1.061 119.686 118.700 -0.125 0.000 2.272 161 N HA 0.661 5.401 4.740 -0.000 0.000 0.305 161 N C -1.293 173.854 175.510 -0.606 0.000 1.103 161 N CA -0.468 52.336 53.050 -0.411 0.000 0.791 161 N CB 2.357 40.546 38.487 -0.496 0.000 1.356 161 N HN 0.450 nan 8.380 nan 0.000 0.486 162 S N 0.670 115.907 115.700 -0.771 0.000 2.536 162 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 162 S C -1.881 172.447 174.600 -0.453 0.000 1.134 162 S CA -0.710 57.222 58.200 -0.447 0.000 0.897 162 S CB 0.805 63.948 63.200 -0.094 0.000 1.094 162 S HN 0.417 nan 8.310 nan 0.000 0.473 163 W N 3.022 124.402 121.300 0.134 0.000 2.785 163 W HA 0.350 5.009 4.660 -0.000 0.000 0.333 163 W C 0.250 176.846 176.519 0.128 0.000 1.062 163 W CA -0.857 56.582 57.345 0.157 0.000 1.233 163 W CB 1.586 31.145 29.460 0.165 0.000 1.413 163 W HN 0.776 nan 8.180 nan 0.000 0.489 164 T N -1.104 113.633 114.554 0.305 0.000 2.849 164 T HA 0.183 4.533 4.350 -0.000 0.000 0.284 164 T C 0.041 174.865 174.700 0.207 0.000 1.004 164 T CA -0.547 61.663 62.100 0.184 0.000 1.021 164 T CB 1.324 70.238 68.868 0.077 0.000 1.013 164 T HN 0.121 nan 8.240 nan 0.000 0.527 165 D N 0.363 120.833 120.400 0.117 0.000 2.384 165 D HA 0.138 4.778 4.640 -0.000 0.000 0.244 165 D C 0.388 176.636 176.300 -0.087 0.000 1.251 165 D CA -0.337 53.718 54.000 0.091 0.000 0.961 165 D CB 0.256 41.088 40.800 0.053 0.000 1.116 165 D HN 0.662 nan 8.370 nan 0.000 0.484 166 Q N 0.729 120.398 119.800 -0.218 0.000 2.286 166 Q HA -0.048 4.291 4.340 -0.000 0.000 0.290 166 Q C -0.213 175.584 176.000 -0.339 0.000 1.049 166 Q CA 0.134 55.576 55.803 -0.602 0.000 0.923 166 Q CB 0.541 29.008 28.738 -0.452 0.000 1.183 166 Q HN 0.325 nan 8.270 nan 0.000 0.383 167 D N 1.267 121.452 120.400 -0.357 0.000 2.399 167 D HA -0.050 4.590 4.640 -0.000 0.000 0.241 167 D C 0.632 176.826 176.300 -0.176 0.000 1.133 167 D CA 0.371 54.242 54.000 -0.216 0.000 0.890 167 D CB 1.042 41.724 40.800 -0.197 0.000 1.201 167 D HN 0.718 nan 8.370 nan 0.000 0.432 168 S N 3.036 118.662 115.700 -0.123 0.000 2.481 168 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 168 S C 1.220 175.762 174.600 -0.097 0.000 0.996 168 S CA 0.477 58.617 58.200 -0.099 0.000 0.942 168 S CB 0.330 63.490 63.200 -0.066 0.000 0.768 168 S HN 0.386 nan 8.310 nan 0.000 0.520 169 K N 1.736 122.076 120.400 -0.100 0.000 2.266 169 K HA 0.122 4.442 4.320 -0.000 0.000 0.209 169 K C 1.192 177.731 176.600 -0.102 0.000 1.065 169 K CA 1.294 57.529 56.287 -0.087 0.000 0.946 169 K CB -0.602 31.856 32.500 -0.071 0.000 1.069 169 K HN 0.585 nan 8.250 nan 0.000 0.472 170 D N 0.059 120.390 120.400 -0.115 0.000 2.363 170 D HA 0.066 4.705 4.640 -0.000 0.000 0.214 170 D C -0.346 175.854 176.300 -0.166 0.000 1.093 170 D CA 0.020 53.947 54.000 -0.122 0.000 0.837 170 D CB 0.301 41.044 40.800 -0.095 0.000 0.948 170 D HN -0.071 nan 8.370 nan 0.000 0.507 171 S N -0.549 115.030 115.700 -0.201 0.000 3.521 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.328 171 S C 0.610 175.045 174.600 -0.276 0.000 1.165 171 S CA 1.117 59.161 58.200 -0.260 0.000 0.941 171 S CB -2.547 60.493 63.200 -0.266 0.000 0.951 171 S HN 0.831 nan 8.310 nan 0.000 0.539 172 T N -1.618 112.775 114.554 -0.269 0.000 2.910 172 T HA 0.761 5.111 4.350 -0.000 0.000 0.279 172 T C -0.313 174.066 174.700 -0.536 0.000 0.989 172 T CA -0.675 61.298 62.100 -0.212 0.000 0.968 172 T CB 0.913 69.715 68.868 -0.110 0.000 1.135 172 T HN 0.157 nan 8.240 nan 0.000 0.562 173 Y N -0.794 119.270 120.300 -0.393 0.000 2.509 173 Y HA 0.661 5.211 4.550 -0.000 0.000 0.341 173 Y C 0.368 175.729 175.900 -0.898 0.000 1.038 173 Y CA -0.836 56.907 58.100 -0.594 0.000 1.089 173 Y CB 2.608 40.680 38.460 -0.647 0.000 1.241 173 Y HN 0.727 nan 8.280 nan 0.000 0.468 174 S N 2.677 118.238 115.700 -0.231 0.000 2.548 174 S HA 0.653 5.123 4.470 -0.000 0.000 0.286 174 S C -1.208 173.566 174.600 0.291 0.000 1.098 174 S CA -0.860 57.356 58.200 0.027 0.000 0.930 174 S CB 1.754 64.973 63.200 0.032 0.000 1.070 174 S HN 0.661 nan 8.310 nan 0.000 0.480 175 M N 2.129 121.984 119.600 0.424 0.000 2.591 175 M HA 0.637 5.117 4.480 -0.000 0.000 0.306 175 M C -1.118 175.268 176.300 0.143 0.000 1.190 175 M CA -0.381 55.032 55.300 0.188 0.000 0.889 175 M CB 2.021 34.731 32.600 0.183 0.000 1.728 175 M HN 0.633 nan 8.290 nan 0.000 0.458 176 S N 1.674 117.356 115.700 -0.029 0.000 2.521 176 S HA 0.666 5.136 4.470 -0.000 0.000 0.295 176 S C -1.486 173.028 174.600 -0.144 0.000 1.098 176 S CA -0.470 57.734 58.200 0.007 0.000 0.999 176 S CB 1.709 64.980 63.200 0.118 0.000 1.034 176 S HN 0.704 nan 8.310 nan 0.000 0.483 177 S N 3.222 118.874 115.700 -0.079 0.000 2.779 177 S HA 0.575 5.045 4.470 -0.000 0.000 0.293 177 S C -1.077 173.625 174.600 0.171 0.000 1.150 177 S CA -0.388 57.847 58.200 0.059 0.000 1.057 177 S CB 1.064 64.372 63.200 0.181 0.000 1.021 177 S HN 0.726 nan 8.310 nan 0.000 0.485 178 T N 5.264 119.833 114.554 0.026 0.000 2.758 178 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 178 T C -0.705 173.844 174.700 -0.252 0.000 0.981 178 T CA -0.332 61.715 62.100 -0.088 0.000 0.965 178 T CB 0.813 69.609 68.868 -0.121 0.000 0.927 178 T HN 0.542 nan 8.240 nan 0.000 0.448 179 L N 4.920 125.793 121.223 -0.584 0.000 2.255 179 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 179 L C -0.136 176.476 176.870 -0.430 0.000 1.046 179 L CA 0.211 54.593 54.840 -0.764 0.000 0.816 179 L CB 0.585 41.719 42.059 -1.541 0.000 1.197 179 L HN 0.534 nan 8.230 nan 0.000 0.427 180 T N 7.044 121.434 114.554 -0.274 0.000 2.794 180 T HA 0.729 5.078 4.350 -0.000 0.000 0.280 180 T C -0.412 174.214 174.700 -0.124 0.000 0.987 180 T CA -0.428 61.563 62.100 -0.180 0.000 0.993 180 T CB 1.038 69.827 68.868 -0.132 0.000 0.939 180 T HN 0.648 nan 8.240 nan 0.000 0.449 181 L N -0.261 120.912 121.223 -0.083 0.000 2.491 181 L HA 0.822 5.162 4.340 -0.000 0.000 0.254 181 L C -0.004 176.871 176.870 0.008 0.000 1.048 181 L CA -1.455 53.376 54.840 -0.016 0.000 0.855 181 L CB 1.512 43.594 42.059 0.039 0.000 1.466 181 L HN 0.591 nan 8.230 nan 0.000 0.409 182 T N -2.180 112.397 114.554 0.038 0.000 2.888 182 T HA 0.102 4.452 4.350 -0.000 0.000 0.301 182 T C 0.912 175.665 174.700 0.088 0.000 1.001 182 T CA -0.060 62.066 62.100 0.044 0.000 1.147 182 T CB 1.131 70.027 68.868 0.046 0.000 0.931 182 T HN 0.908 nan 8.240 nan 0.000 0.541 183 K N 1.671 122.110 120.400 0.065 0.000 2.089 183 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 183 K C 1.656 178.350 176.600 0.156 0.000 1.048 183 K CA 2.297 58.652 56.287 0.114 0.000 0.926 183 K CB -0.444 32.092 32.500 0.060 0.000 0.714 183 K HN 0.815 nan 8.250 nan 0.000 0.448 184 D N 0.610 121.069 120.400 0.099 0.000 2.126 184 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 184 D C 1.849 178.209 176.300 0.100 0.000 1.001 184 D CA 1.810 55.859 54.000 0.081 0.000 0.841 184 D CB -0.034 40.798 40.800 0.054 0.000 0.949 184 D HN 0.441 nan 8.370 nan 0.000 0.446 185 E N -1.800 118.480 120.200 0.133 0.000 2.072 185 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 185 E C 2.087 178.850 176.600 0.271 0.000 0.982 185 E CA 0.395 56.902 56.400 0.178 0.000 0.803 185 E CB -0.326 29.486 29.700 0.187 0.000 0.755 185 E HN 0.411 nan 8.360 nan 0.000 0.453 186 Y N 1.950 122.354 120.300 0.174 0.000 2.139 186 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 186 Y C 1.572 177.619 175.900 0.245 0.000 1.179 186 Y CA 2.220 60.456 58.100 0.227 0.000 1.161 186 Y CB -0.031 38.469 38.460 0.068 0.000 0.970 186 Y HN 0.086 nan 8.280 nan 0.000 0.511 187 E N -0.535 119.706 120.200 0.068 0.000 2.511 187 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 187 E C 1.618 178.180 176.600 -0.063 0.000 1.066 187 E CA 0.010 56.389 56.400 -0.035 0.000 0.871 187 E CB 0.063 29.796 29.700 0.054 0.000 0.863 187 E HN 0.387 nan 8.360 nan 0.000 0.520 188 R N 0.396 120.850 120.500 -0.076 0.000 2.317 188 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 188 R C 0.317 176.312 176.300 -0.508 0.000 0.914 188 R CA 0.413 56.361 56.100 -0.253 0.000 1.060 188 R CB 0.254 30.384 30.300 -0.283 0.000 1.015 188 R HN 0.234 nan 8.270 nan 0.000 0.498 189 H N -1.357 117.676 119.070 -0.062 0.000 2.894 189 H HA 0.228 4.784 4.556 -0.000 0.000 0.368 189 H C 0.307 175.571 175.328 -0.107 0.000 1.181 189 H CA -0.653 55.318 56.048 -0.128 0.000 1.146 189 H CB 2.232 31.847 29.762 -0.244 0.000 1.839 189 H HN -0.109 nan 8.280 nan 0.000 0.557 190 N N 0.196 118.882 118.700 -0.023 0.000 2.607 190 N HA -0.073 4.666 4.740 -0.000 0.000 0.207 190 N C 0.222 175.702 175.510 -0.051 0.000 1.040 190 N CA 0.253 53.300 53.050 -0.006 0.000 0.947 190 N CB 0.686 39.162 38.487 -0.019 0.000 1.293 190 N HN 0.363 nan 8.380 nan 0.000 0.446 191 S N -0.013 115.560 115.700 -0.212 0.000 2.489 191 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 191 S C -1.470 172.812 174.600 -0.530 0.000 1.230 191 S CA -0.463 57.580 58.200 -0.263 0.000 1.053 191 S CB 0.056 63.145 63.200 -0.184 0.000 0.955 191 S HN 0.221 nan 8.310 nan 0.000 0.488 192 Y N 2.666 122.675 120.300 -0.485 0.000 2.326 192 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 192 Y C 0.500 176.248 175.900 -0.254 0.000 0.973 192 Y CA -0.621 57.243 58.100 -0.394 0.000 1.162 192 Y CB 2.227 40.303 38.460 -0.640 0.000 1.147 192 Y HN 0.572 nan 8.280 nan 0.000 0.456 193 T N 2.041 116.627 114.554 0.054 0.000 2.908 193 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 193 T C -1.335 173.297 174.700 -0.113 0.000 1.034 193 T CA -0.651 61.437 62.100 -0.021 0.000 1.010 193 T CB 1.590 70.420 68.868 -0.063 0.000 1.068 193 T HN 0.693 nan 8.240 nan 0.000 0.481 194 c N 3.212 121.645 118.600 -0.278 0.000 2.478 194 c HA 0.502 5.072 4.570 -0.000 0.000 0.334 194 c C -0.706 173.166 174.090 -0.363 0.000 1.106 194 c CA -0.500 55.465 56.329 -0.607 0.000 1.363 194 c CB -0.664 41.431 42.510 -0.692 0.000 1.941 194 c HN 0.941 nan 8.230 nan 0.000 0.436 195 E N 4.020 124.022 120.200 -0.330 0.000 2.113 195 E HA 0.550 4.900 4.350 -0.000 0.000 0.273 195 E C -0.292 176.199 176.600 -0.182 0.000 0.924 195 E CA -0.175 56.108 56.400 -0.195 0.000 0.764 195 E CB 1.799 31.419 29.700 -0.134 0.000 1.104 195 E HN 0.816 nan 8.360 nan 0.000 0.406 196 A N 3.262 125.995 122.820 -0.146 0.000 2.260 196 A HA 0.399 4.719 4.320 -0.000 0.000 0.308 196 A C -0.081 177.454 177.584 -0.080 0.000 1.254 196 A CA -0.387 51.574 52.037 -0.128 0.000 0.874 196 A CB 0.730 19.645 19.000 -0.141 0.000 1.153 196 A HN 0.468 nan 8.150 nan 0.000 0.527 197 T N 3.326 117.843 114.554 -0.061 0.000 2.794 197 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 197 T C -0.635 174.074 174.700 0.015 0.000 0.987 197 T CA -0.025 62.060 62.100 -0.025 0.000 0.993 197 T CB 0.345 69.196 68.868 -0.029 0.000 0.939 197 T HN 0.734 nan 8.240 nan 0.000 0.449 198 H N 2.020 121.031 119.070 -0.097 0.000 3.085 198 H HA 0.190 4.746 4.556 -0.000 0.000 0.356 198 H C 0.567 175.865 175.328 -0.051 0.000 1.178 198 H CA -0.636 55.350 56.048 -0.104 0.000 1.214 198 H CB 1.654 31.322 29.762 -0.158 0.000 1.881 198 H HN 0.661 nan 8.280 nan 0.000 0.538 199 K N 0.858 120.905 120.400 -0.587 0.000 2.360 199 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 199 K C 1.067 177.586 176.600 -0.135 0.000 1.046 199 K CA 2.039 58.140 56.287 -0.311 0.000 0.940 199 K CB -0.191 32.121 32.500 -0.314 0.000 0.748 199 K HN 0.484 nan 8.250 nan 0.000 0.465 200 T N -2.257 112.289 114.554 -0.014 0.000 3.025 200 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 200 T C 0.796 175.548 174.700 0.087 0.000 1.126 200 T CA 0.518 62.702 62.100 0.139 0.000 1.105 200 T CB -0.021 69.034 68.868 0.311 0.000 0.884 200 T HN 0.212 nan 8.240 nan 0.000 0.522 201 S N -0.308 115.425 115.700 0.056 0.000 2.556 201 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 201 S C 1.006 175.609 174.600 0.005 0.000 1.135 201 S CA -0.107 58.111 58.200 0.031 0.000 0.858 201 S CB 1.718 64.940 63.200 0.038 0.000 1.114 201 S HN 0.361 nan 8.310 nan 0.000 0.468 202 T N 0.210 114.764 114.554 0.001 0.000 2.937 202 T HA 0.147 4.497 4.350 -0.000 0.000 0.260 202 T C 0.956 175.651 174.700 -0.009 0.000 1.051 202 T CA 0.875 62.970 62.100 -0.008 0.000 1.141 202 T CB -0.583 68.281 68.868 -0.007 0.000 0.879 202 T HN 0.786 nan 8.240 nan 0.000 0.459 203 S N 3.142 118.839 115.700 -0.005 0.000 2.554 203 S HA 0.601 5.071 4.470 -0.000 0.000 0.278 203 S C -2.711 171.883 174.600 -0.009 0.000 1.242 203 S CA -1.559 56.636 58.200 -0.008 0.000 1.051 203 S CB 1.079 64.275 63.200 -0.007 0.000 0.986 203 S HN 0.267 nan 8.310 nan 0.000 0.502 204 P HA 0.361 nan 4.420 nan 0.000 0.276 204 P C -0.688 176.594 177.300 -0.029 0.000 1.244 204 P CA -0.659 62.425 63.100 -0.026 0.000 0.801 204 P CB 0.491 32.167 31.700 -0.040 0.000 1.006 205 I N 1.602 122.151 120.570 -0.035 0.000 2.322 205 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 205 I C 0.104 176.187 176.117 -0.057 0.000 1.060 205 I CA -0.549 60.729 61.300 -0.037 0.000 1.309 205 I CB 0.796 38.777 38.000 -0.033 0.000 1.415 205 I HN -0.022 nan 8.210 nan 0.000 0.492 206 V N 7.700 127.584 119.914 -0.049 0.000 2.435 206 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 206 V C 0.069 176.134 176.094 -0.048 0.000 1.030 206 V CA -0.718 61.545 62.300 -0.061 0.000 0.881 206 V CB 1.582 33.375 31.823 -0.050 0.000 0.983 206 V HN 0.546 nan 8.190 nan 0.000 0.445 207 K N 2.898 123.262 120.400 -0.060 0.000 2.443 207 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 207 K C -0.942 175.654 176.600 -0.006 0.000 0.933 207 K CA -0.373 55.898 56.287 -0.027 0.000 0.792 207 K CB 2.332 34.817 32.500 -0.025 0.000 1.185 207 K HN 0.677 nan 8.250 nan 0.000 0.425 208 S N 1.487 117.207 115.700 0.033 0.000 2.661 208 S HA 0.792 5.262 4.470 -0.000 0.000 0.285 208 S C -1.221 173.479 174.600 0.166 0.000 1.138 208 S CA -0.813 57.412 58.200 0.043 0.000 0.855 208 S CB 1.173 64.360 63.200 -0.021 0.000 1.136 208 S HN 0.502 nan 8.310 nan 0.000 0.484 209 F N -0.416 119.597 119.950 0.106 0.000 2.631 209 F HA 0.725 5.251 4.527 -0.000 0.000 0.308 209 F C -1.223 174.665 175.800 0.146 0.000 1.097 209 F CA -1.016 57.044 58.000 0.099 0.000 0.952 209 F CB 0.972 40.025 39.000 0.089 0.000 1.307 209 F HN 0.278 nan 8.300 nan 0.000 0.450 210 N N 1.874 120.729 118.700 0.260 0.000 2.408 210 N HA 0.307 5.047 4.740 -0.000 0.000 0.280 210 N C -0.895 174.820 175.510 0.341 0.000 1.002 210 N CA -0.713 52.444 53.050 0.178 0.000 0.907 210 N CB 1.956 40.501 38.487 0.096 0.000 1.161 210 N HN 0.725 nan 8.380 nan 0.000 0.488 211 R N 2.174 122.867 120.500 0.322 0.000 2.504 211 R HA -0.064 4.276 4.340 -0.000 0.000 0.291 211 R C -0.463 175.947 176.300 0.183 0.000 0.974 211 R CA 0.203 56.491 56.100 0.313 0.000 1.077 211 R CB -0.215 30.167 30.300 0.137 0.000 0.926 211 R HN 0.532 nan 8.270 nan 0.000 0.407 212 N N 3.347 122.148 118.700 0.168 0.000 2.501 212 N HA -0.203 4.537 4.740 -0.000 0.000 0.291 212 N C -1.021 174.544 175.510 0.090 0.000 1.304 212 N CA 1.256 54.367 53.050 0.103 0.000 0.686 212 N CB -0.382 38.150 38.487 0.075 0.000 0.924 212 N HN 0.780 nan 8.380 nan 0.000 0.533 213 E N 0.608 120.862 120.200 0.090 0.000 4.090 213 E HA 0.290 4.639 4.350 -0.000 0.000 0.235 213 E C -1.054 175.578 176.600 0.055 0.000 1.187 213 E CA -0.379 56.065 56.400 0.074 0.000 1.308 213 E CB 0.075 29.831 29.700 0.094 0.000 1.222 213 E HN 0.518 nan 8.360 nan 0.000 0.414 214 C N 0.000 119.325 119.300 0.041 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.035 59.018 0.029 0.000 1.963 214 C CB 0.000 27.754 27.740 0.023 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568