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 2vc2_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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.543 122.107 120.570 -0.010 0.000 2.529 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 2 I C -0.114 175.992 176.117 -0.018 0.000 1.082 2 I CA -0.551 60.733 61.300 -0.026 0.000 1.406 2 I CB 0.577 38.542 38.000 -0.059 0.000 1.405 2 I HN 0.234 nan 8.210 nan 0.000 0.548 3 L N 8.100 129.319 121.223 -0.007 0.000 2.295 3 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 3 L C -0.527 176.349 176.870 0.010 0.000 1.035 3 L CA -0.181 54.670 54.840 0.017 0.000 0.806 3 L CB 1.110 43.194 42.059 0.041 0.000 1.214 3 L HN 0.444 nan 8.230 nan 0.000 0.426 4 M N 4.579 124.192 119.600 0.023 0.000 2.036 4 M HA 0.304 4.784 4.480 -0.000 0.000 0.337 4 M C -0.459 175.891 176.300 0.083 0.000 1.012 4 M CA -0.194 55.119 55.300 0.022 0.000 0.962 4 M CB 0.662 33.248 32.600 -0.023 0.000 1.423 4 M HN 0.524 nan 8.290 nan 0.000 0.405 5 T N 3.043 117.670 114.554 0.122 0.000 2.728 5 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 5 T C 0.056 174.846 174.700 0.151 0.000 0.940 5 T CA -0.276 61.906 62.100 0.137 0.000 1.013 5 T CB 1.127 70.083 68.868 0.147 0.000 0.912 5 T HN 0.518 nan 8.240 nan 0.000 0.484 6 Q N 2.182 122.068 119.800 0.143 0.000 2.282 6 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 6 Q C -1.054 175.027 176.000 0.135 0.000 0.964 6 Q CA -0.513 55.391 55.803 0.168 0.000 0.880 6 Q CB 0.961 29.812 28.738 0.189 0.000 1.286 6 Q HN 0.623 nan 8.270 nan 0.000 0.445 7 S N 4.344 120.125 115.700 0.136 0.000 2.536 7 S HA 0.619 5.089 4.470 -0.000 0.000 0.287 7 S C -2.608 172.035 174.600 0.071 0.000 1.101 7 S CA -1.074 57.178 58.200 0.087 0.000 0.950 7 S CB 1.879 65.118 63.200 0.064 0.000 1.056 7 S HN 0.572 nan 8.310 nan 0.000 0.481 8 P HA 0.253 nan 4.420 nan 0.000 0.277 8 P C 0.603 177.932 177.300 0.048 0.000 1.271 8 P CA -0.519 62.605 63.100 0.039 0.000 0.795 8 P CB 0.520 32.235 31.700 0.024 0.000 1.101 9 S N -1.102 114.622 115.700 0.041 0.000 2.428 9 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 9 S C 0.830 175.452 174.600 0.036 0.000 1.014 9 S CA 0.729 58.953 58.200 0.040 0.000 0.957 9 S CB -0.767 62.453 63.200 0.032 0.000 0.784 9 S HN 0.775 nan 8.310 nan 0.000 0.499 10 S N 0.571 116.292 115.700 0.035 0.000 2.552 10 S HA 0.675 5.145 4.470 -0.000 0.000 0.272 10 S C -0.963 173.667 174.600 0.050 0.000 1.150 10 S CA -1.138 57.092 58.200 0.049 0.000 0.849 10 S CB 1.417 64.645 63.200 0.047 0.000 1.113 10 S HN 0.640 nan 8.310 nan 0.000 0.458 11 M N 0.669 120.312 119.600 0.072 0.000 2.446 11 M HA 0.710 5.190 4.480 -0.000 0.000 0.294 11 M C -1.422 174.956 176.300 0.129 0.000 1.158 11 M CA -0.622 54.721 55.300 0.073 0.000 0.899 11 M CB 2.300 34.921 32.600 0.035 0.000 1.687 11 M HN 0.410 nan 8.290 nan 0.000 0.455 12 S N 2.780 118.565 115.700 0.141 0.000 2.420 12 S HA 0.693 5.163 4.470 -0.000 0.000 0.313 12 S C -0.252 174.456 174.600 0.180 0.000 1.079 12 S CA -0.696 57.629 58.200 0.210 0.000 1.104 12 S CB 0.855 64.205 63.200 0.250 0.000 0.969 12 S HN 0.661 nan 8.310 nan 0.000 0.471 13 V N 0.892 120.947 119.914 0.235 0.000 3.130 13 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 13 V C -0.316 175.953 176.094 0.292 0.000 1.158 13 V CA -0.828 61.584 62.300 0.187 0.000 1.029 13 V CB 1.923 33.800 31.823 0.090 0.000 1.057 13 V HN 0.594 nan 8.190 nan 0.000 0.436 14 S N 1.108 116.929 115.700 0.202 0.000 2.689 14 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 14 S C -0.391 174.348 174.600 0.231 0.000 1.104 14 S CA -0.818 57.509 58.200 0.212 0.000 0.973 14 S CB 1.512 64.765 63.200 0.088 0.000 1.121 14 S HN 0.786 nan 8.310 nan 0.000 0.523 15 L N 1.655 123.007 121.223 0.215 0.000 2.490 15 L HA 0.377 4.717 4.340 -0.000 0.000 0.274 15 L C 1.543 178.449 176.870 0.060 0.000 1.201 15 L CA 0.860 55.796 54.840 0.160 0.000 0.869 15 L CB -0.161 41.977 42.059 0.130 0.000 1.123 15 L HN 1.103 nan 8.230 nan 0.000 0.484 16 G N 1.214 110.024 108.800 0.016 0.000 2.241 16 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 16 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 16 G C 0.142 175.018 174.900 -0.040 0.000 0.998 16 G CA -0.134 44.956 45.100 -0.016 0.000 0.621 16 G HN 0.611 nan 8.290 nan 0.000 0.519 17 D N 1.232 121.609 120.400 -0.039 0.000 2.400 17 D HA 0.459 5.099 4.640 -0.000 0.000 0.238 17 D C 0.454 176.689 176.300 -0.109 0.000 1.157 17 D CA 0.794 54.758 54.000 -0.059 0.000 0.889 17 D CB 0.796 41.570 40.800 -0.043 0.000 1.199 17 D HN 0.089 nan 8.370 nan 0.000 0.436 18 T N 1.124 115.614 114.554 -0.107 0.000 2.743 18 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 18 T C 0.080 174.692 174.700 -0.147 0.000 0.972 18 T CA -0.705 61.310 62.100 -0.142 0.000 0.967 18 T CB 0.532 69.328 68.868 -0.119 0.000 0.926 18 T HN 0.216 nan 8.240 nan 0.000 0.459 19 V N 1.370 121.165 119.914 -0.198 0.000 2.881 19 V HA 0.936 5.056 4.120 -0.000 0.000 0.316 19 V C -0.223 175.735 176.094 -0.227 0.000 1.070 19 V CA -0.727 61.457 62.300 -0.192 0.000 0.976 19 V CB 2.206 33.901 31.823 -0.213 0.000 1.038 19 V HN 0.700 nan 8.190 nan 0.000 0.446 20 S N 2.796 118.381 115.700 -0.190 0.000 2.538 20 S HA 0.745 5.215 4.470 -0.000 0.000 0.288 20 S C -0.658 173.833 174.600 -0.182 0.000 1.108 20 S CA -0.467 57.607 58.200 -0.210 0.000 0.971 20 S CB 1.454 64.560 63.200 -0.156 0.000 1.041 20 S HN 0.726 nan 8.310 nan 0.000 0.483 21 I N 2.790 123.215 120.570 -0.242 0.000 2.412 21 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 21 I C 0.468 176.570 176.117 -0.023 0.000 0.987 21 I CA -0.397 60.823 61.300 -0.133 0.000 1.180 21 I CB 1.931 39.828 38.000 -0.173 0.000 1.340 21 I HN 0.627 nan 8.210 nan 0.000 0.455 22 T N 1.772 116.399 114.554 0.123 0.000 2.918 22 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 22 T C -0.769 174.141 174.700 0.349 0.000 1.026 22 T CA -0.787 61.447 62.100 0.224 0.000 1.031 22 T CB 1.784 70.728 68.868 0.127 0.000 1.046 22 T HN 0.691 nan 8.240 nan 0.000 0.479 23 c N 2.920 121.755 118.600 0.393 0.000 2.516 23 c HA 0.672 5.242 4.570 -0.000 0.000 0.338 23 c C -1.116 173.130 174.090 0.260 0.000 1.132 23 c CA -0.538 55.970 56.329 0.298 0.000 1.310 23 c CB -0.491 42.129 42.510 0.182 0.000 1.898 23 c HN 1.213 nan 8.230 nan 0.000 0.452 24 H N 4.020 123.153 119.070 0.106 0.000 2.587 24 H HA 0.697 5.253 4.556 -0.000 0.000 0.325 24 H C 0.018 175.379 175.328 0.055 0.000 1.012 24 H CA 0.421 56.515 56.048 0.077 0.000 1.213 24 H CB 1.518 31.309 29.762 0.048 0.000 1.431 24 H HN 0.983 nan 8.280 nan 0.000 0.492 25 A N 3.023 125.620 122.820 -0.372 0.000 2.322 25 A HA 0.281 4.601 4.320 -0.000 0.000 0.269 25 A C 1.399 178.740 177.584 -0.405 0.000 1.094 25 A CA 0.034 51.903 52.037 -0.281 0.000 0.807 25 A CB 0.198 19.099 19.000 -0.164 0.000 1.047 25 A HN 0.983 nan 8.150 nan 0.000 0.487 26 S N 0.504 116.114 115.700 -0.149 0.000 2.447 26 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 26 S C 0.657 175.218 174.600 -0.064 0.000 1.006 26 S CA 1.153 59.321 58.200 -0.054 0.000 0.957 26 S CB -0.395 62.805 63.200 -0.001 0.000 0.773 26 S HN 0.969 nan 8.310 nan 0.000 0.507 27 Q N -0.716 119.028 119.800 -0.094 0.000 2.565 27 Q HA 0.607 4.947 4.340 -0.000 0.000 0.294 27 Q C -0.156 175.798 176.000 -0.077 0.000 1.005 27 Q CA -0.953 54.810 55.803 -0.068 0.000 0.771 27 Q CB 0.777 29.494 28.738 -0.036 0.000 1.486 27 Q HN 0.147 nan 8.270 nan 0.000 0.422 28 G N 0.987 109.758 108.800 -0.048 0.000 2.414 28 G HA2 0.346 4.306 3.960 -0.000 0.000 0.236 28 G HA3 0.346 4.306 3.960 -0.000 0.000 0.236 28 G C 0.482 175.370 174.900 -0.021 0.000 1.293 28 G CA -0.188 44.897 45.100 -0.024 0.000 0.869 28 G HN 0.721 nan 8.290 nan 0.000 0.556 29 I N -0.462 120.111 120.570 0.004 0.000 3.621 29 I HA 0.233 4.403 4.170 -0.000 0.000 0.325 29 I C 0.870 176.952 176.117 -0.058 0.000 1.554 29 I CA -0.063 61.199 61.300 -0.064 0.000 1.053 29 I CB 0.215 38.114 38.000 -0.168 0.000 1.302 29 I HN 0.495 nan 8.210 nan 0.000 0.518 30 S N 0.199 115.913 115.700 0.024 0.000 3.375 30 S HA -0.292 4.178 4.470 -0.000 0.000 0.235 30 S C 0.813 175.370 174.600 -0.071 0.000 0.683 30 S CA 0.688 58.904 58.200 0.027 0.000 1.383 30 S CB -2.021 61.200 63.200 0.035 0.000 1.014 30 S HN 0.904 nan 8.310 nan 0.000 0.393 31 S N -0.205 115.424 115.700 -0.119 0.000 3.146 31 S HA -0.209 4.261 4.470 -0.000 0.000 0.285 31 S C 0.397 174.660 174.600 -0.562 0.000 1.293 31 S CA 1.103 59.038 58.200 -0.442 0.000 1.137 31 S CB -1.443 61.389 63.200 -0.613 0.000 1.357 31 S HN 0.949 nan 8.310 nan 0.000 0.678 32 N N 1.142 119.582 118.700 -0.433 0.000 3.254 32 N HA 0.341 5.081 4.740 -0.000 0.000 0.308 32 N C -0.386 174.449 175.510 -1.125 0.000 1.281 32 N CA 0.332 53.044 53.050 -0.563 0.000 1.212 32 N CB 0.073 38.329 38.487 -0.385 0.000 1.478 32 N HN 0.631 nan 8.380 nan 0.000 0.548 33 I N -0.628 119.387 120.570 -0.925 0.000 2.582 33 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 33 I C -0.351 175.479 176.117 -0.479 0.000 1.066 33 I CA -0.785 60.005 61.300 -0.851 0.000 1.053 33 I CB 1.806 39.239 38.000 -0.944 0.000 1.241 33 I HN 0.082 nan 8.210 nan 0.000 0.421 34 G N 5.210 113.815 108.800 -0.325 0.000 2.473 34 G HA2 0.554 4.514 3.960 -0.000 0.000 0.321 34 G HA3 0.554 4.514 3.960 -0.000 0.000 0.321 34 G C -2.305 172.470 174.900 -0.208 0.000 1.200 34 G CA -0.494 44.598 45.100 -0.013 0.000 0.963 34 G HN 0.621 nan 8.290 nan 0.000 0.483 35 W N 0.386 121.781 121.300 0.157 0.000 2.632 35 W HA 0.673 5.333 4.660 -0.000 0.000 0.328 35 W C -0.340 176.324 176.519 0.243 0.000 1.044 35 W CA -0.660 56.806 57.345 0.202 0.000 1.225 35 W CB 2.057 31.628 29.460 0.185 0.000 1.396 35 W HN 0.185 nan 8.180 nan 0.000 0.499 36 L N 2.038 123.599 121.223 0.562 0.000 2.341 36 L HA 0.580 4.920 4.340 -0.000 0.000 0.267 36 L C -0.383 176.768 176.870 0.469 0.000 1.009 36 L CA -1.257 53.871 54.840 0.480 0.000 0.819 36 L CB 2.066 44.421 42.059 0.494 0.000 1.323 36 L HN 0.362 nan 8.230 nan 0.000 0.425 37 Q N 2.023 121.991 119.800 0.280 0.000 2.340 37 Q HA 0.375 4.715 4.340 -0.000 0.000 0.268 37 Q C -1.434 174.511 176.000 -0.091 0.000 1.031 37 Q CA -0.618 55.155 55.803 -0.050 0.000 0.804 37 Q CB 2.353 30.996 28.738 -0.158 0.000 1.286 37 Q HN 0.599 nan 8.270 nan 0.000 0.448 38 Q N 3.851 123.490 119.800 -0.268 0.000 2.363 38 Q HA 0.322 4.662 4.340 -0.000 0.000 0.265 38 Q C -1.259 174.565 176.000 -0.294 0.000 1.032 38 Q CA -0.499 55.039 55.803 -0.442 0.000 0.746 38 Q CB 1.156 29.456 28.738 -0.729 0.000 1.237 38 Q HN 0.478 nan 8.270 nan 0.000 0.475 39 K N 3.796 124.065 120.400 -0.219 0.000 2.258 39 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 39 K C -2.365 174.175 176.600 -0.100 0.000 1.007 39 K CA -1.716 54.498 56.287 -0.123 0.000 0.941 39 K CB 0.317 32.776 32.500 -0.069 0.000 0.966 39 K HN 0.437 nan 8.250 nan 0.000 0.480 40 P HA -0.166 nan 4.420 nan 0.000 0.255 40 P C 0.663 177.942 177.300 -0.035 0.000 1.161 40 P CA 1.337 64.422 63.100 -0.025 0.000 0.768 40 P CB 0.071 31.774 31.700 0.005 0.000 0.746 41 G N 2.057 110.833 108.800 -0.040 0.000 2.302 41 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.263 41 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.263 41 G C 0.488 175.355 174.900 -0.056 0.000 0.995 41 G CA 0.616 45.695 45.100 -0.035 0.000 0.622 41 G HN 0.495 nan 8.290 nan 0.000 0.538 42 K N 0.609 120.959 120.400 -0.083 0.000 2.127 42 K HA 0.746 5.066 4.320 -0.000 0.000 0.240 42 K C 1.106 177.610 176.600 -0.161 0.000 1.024 42 K CA 0.215 56.446 56.287 -0.093 0.000 0.918 42 K CB 0.940 33.391 32.500 -0.081 0.000 1.108 42 K HN 0.198 nan 8.250 nan 0.000 0.485 43 S N -0.656 114.970 115.700 -0.124 0.000 2.477 43 S HA 0.451 4.921 4.470 -0.000 0.000 0.261 43 S C -0.568 173.881 174.600 -0.252 0.000 1.197 43 S CA -0.499 57.628 58.200 -0.122 0.000 1.015 43 S CB 0.042 63.258 63.200 0.027 0.000 1.077 43 S HN 0.256 nan 8.310 nan 0.000 0.505 44 F N 1.001 120.947 119.950 -0.007 0.000 2.458 44 F HA 0.595 5.122 4.527 -0.000 0.000 0.330 44 F C 0.454 176.259 175.800 0.010 0.000 1.082 44 F CA -0.621 57.383 58.000 0.006 0.000 0.995 44 F CB 1.562 40.566 39.000 0.006 0.000 1.170 44 F HN 0.242 nan 8.300 nan 0.000 0.478 45 M N 1.784 121.501 119.600 0.196 0.000 2.395 45 M HA 0.370 4.850 4.480 -0.000 0.000 0.307 45 M C -0.090 176.301 176.300 0.150 0.000 1.091 45 M CA -0.648 54.723 55.300 0.118 0.000 0.919 45 M CB 1.790 34.410 32.600 0.033 0.000 1.662 45 M HN 0.687 nan 8.290 nan 0.000 0.440 46 G N 2.452 111.328 108.800 0.126 0.000 2.370 46 G HA2 0.523 4.483 3.960 -0.000 0.000 0.272 46 G HA3 0.523 4.483 3.960 -0.000 0.000 0.272 46 G C 0.492 175.464 174.900 0.119 0.000 1.208 46 G CA -0.404 44.787 45.100 0.153 0.000 0.856 46 G HN 0.774 nan 8.290 nan 0.000 0.500 47 L N 2.213 123.533 121.223 0.161 0.000 2.265 47 L HA 0.355 4.695 4.340 -0.000 0.000 0.195 47 L C 0.419 177.395 176.870 0.177 0.000 1.083 47 L CA 0.389 55.274 54.840 0.075 0.000 0.798 47 L CB -0.118 41.974 42.059 0.055 0.000 0.989 47 L HN 0.304 nan 8.230 nan 0.000 0.472 48 I N -0.441 120.308 120.570 0.298 0.000 2.608 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 48 I C -0.961 175.371 176.117 0.358 0.000 1.049 48 I CA -0.690 60.784 61.300 0.290 0.000 1.063 48 I CB 1.745 39.950 38.000 0.343 0.000 1.248 48 I HN 0.041 nan 8.210 nan 0.000 0.424 49 Y N 3.098 123.521 120.300 0.205 0.000 2.536 49 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 49 Y C -0.023 176.049 175.900 0.285 0.000 1.000 49 Y CA -1.825 56.418 58.100 0.238 0.000 1.051 49 Y CB 0.455 39.026 38.460 0.184 0.000 1.259 49 Y HN 0.511 nan 8.280 nan 0.000 0.468 50 Y N 2.489 122.932 120.300 0.239 0.000 3.054 50 Y HA -0.153 4.397 4.550 -0.000 0.000 0.210 50 Y C 1.284 177.150 175.900 -0.057 0.000 1.212 50 Y CA 2.030 60.164 58.100 0.057 0.000 1.118 50 Y CB -1.014 37.509 38.460 0.104 0.000 1.292 50 Y HN 1.557 nan 8.280 nan 0.000 0.533 51 G N -0.841 107.889 108.800 -0.118 0.000 2.708 51 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.229 51 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.229 51 G C 1.007 175.923 174.900 0.026 0.000 1.236 51 G CA 1.216 46.245 45.100 -0.117 0.000 0.749 51 G HN 1.548 nan 8.290 nan 0.000 0.515 52 T N -2.514 112.013 114.554 -0.045 0.000 3.041 52 T HA 0.314 4.664 4.350 -0.000 0.000 0.276 52 T C 0.308 174.960 174.700 -0.080 0.000 0.948 52 T CA 0.483 62.567 62.100 -0.027 0.000 0.885 52 T CB 0.251 69.100 68.868 -0.033 0.000 1.175 52 T HN 0.373 nan 8.240 nan 0.000 0.529 53 N N 2.378 120.944 118.700 -0.223 0.000 2.422 53 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 53 N C -0.841 174.488 175.510 -0.301 0.000 1.063 53 N CA -0.350 52.460 53.050 -0.399 0.000 0.959 53 N CB 1.403 39.306 38.487 -0.972 0.000 1.087 53 N HN 0.202 nan 8.380 nan 0.000 0.483 54 L N 2.152 123.337 121.223 -0.063 0.000 2.416 54 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 54 L C 0.569 177.572 176.870 0.222 0.000 1.161 54 L CA -0.095 54.792 54.840 0.078 0.000 0.845 54 L CB 0.545 42.655 42.059 0.086 0.000 1.119 54 L HN 0.212 nan 8.230 nan 0.000 0.464 55 V N 2.489 122.573 119.914 0.283 0.000 2.872 55 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 55 V C 0.154 176.346 176.094 0.162 0.000 1.072 55 V CA -0.581 61.888 62.300 0.281 0.000 1.148 55 V CB 0.331 32.261 31.823 0.178 0.000 0.954 55 V HN 0.658 nan 8.190 nan 0.000 0.490 56 D N 3.109 123.587 120.400 0.130 0.000 2.533 56 D HA 0.270 4.910 4.640 -0.000 0.000 0.236 56 D C 1.187 177.523 176.300 0.061 0.000 1.137 56 D CA 1.625 55.676 54.000 0.084 0.000 0.867 56 D CB 0.624 41.457 40.800 0.056 0.000 1.170 56 D HN 0.980 nan 8.370 nan 0.000 0.474 57 G N 1.119 109.952 108.800 0.055 0.000 2.253 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 57 G C 0.444 175.368 174.900 0.038 0.000 0.998 57 G CA 0.156 45.282 45.100 0.043 0.000 0.621 57 G HN 0.552 nan 8.290 nan 0.000 0.524 58 V N 3.348 123.282 119.914 0.034 0.000 2.572 58 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 58 V C -1.082 175.054 176.094 0.070 0.000 1.039 58 V CA -0.790 61.509 62.300 -0.002 0.000 1.055 58 V CB 1.008 32.801 31.823 -0.049 0.000 0.969 58 V HN 0.224 nan 8.190 nan 0.000 0.482 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.943 178.384 177.300 0.234 0.000 1.209 59 P CA -0.030 63.188 63.100 0.196 0.000 0.776 59 P CB 0.519 32.377 31.700 0.263 0.000 0.876 60 S N 3.377 119.160 115.700 0.139 0.000 2.402 60 S HA -0.271 4.199 4.470 -0.000 0.000 0.233 60 S C 1.609 176.260 174.600 0.085 0.000 1.030 60 S CA 1.211 59.471 58.200 0.099 0.000 1.003 60 S CB -0.881 62.352 63.200 0.054 0.000 0.813 60 S HN 0.592 nan 8.310 nan 0.000 0.477 61 R N 0.201 120.736 120.500 0.057 0.000 2.249 61 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 61 R C -0.275 175.895 176.300 -0.217 0.000 1.121 61 R CA 0.615 56.657 56.100 -0.097 0.000 0.997 61 R CB -0.807 29.384 30.300 -0.183 0.000 0.867 61 R HN 0.426 nan 8.270 nan 0.000 0.465 62 F N 1.825 121.748 119.950 -0.045 0.000 2.396 62 F HA 0.302 4.829 4.527 -0.000 0.000 0.343 62 F C 0.416 176.173 175.800 -0.072 0.000 1.104 62 F CA -0.286 57.672 58.000 -0.071 0.000 1.161 62 F CB 1.591 40.577 39.000 -0.025 0.000 1.146 62 F HN 0.080 nan 8.300 nan 0.000 0.522 63 S N 0.987 116.705 115.700 0.032 0.000 2.533 63 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 63 S C -0.669 173.889 174.600 -0.069 0.000 1.143 63 S CA -0.959 57.235 58.200 -0.009 0.000 0.891 63 S CB 1.382 64.559 63.200 -0.038 0.000 1.105 63 S HN 0.921 nan 8.310 nan 0.000 0.468 64 G N 0.893 109.683 108.800 -0.017 0.000 2.389 64 G HA2 0.707 4.667 3.960 -0.000 0.000 0.328 64 G HA3 0.707 4.667 3.960 -0.000 0.000 0.328 64 G C -0.398 174.529 174.900 0.045 0.000 1.133 64 G CA -0.449 44.661 45.100 0.016 0.000 0.891 64 G HN 1.548 nan 8.290 nan 0.000 0.485 65 S N -0.637 115.121 115.700 0.097 0.000 2.638 65 S HA 0.951 5.421 4.470 -0.000 0.000 0.274 65 S C -0.111 174.593 174.600 0.173 0.000 1.157 65 S CA -0.056 58.196 58.200 0.086 0.000 0.826 65 S CB 1.717 64.926 63.200 0.015 0.000 1.139 65 S HN 2.553 nan 8.310 nan 0.000 0.474 66 G N 0.033 108.872 108.800 0.065 0.000 2.423 66 G HA2 0.453 4.413 3.960 -0.000 0.000 0.684 66 G HA3 0.453 4.413 3.960 -0.000 0.000 0.684 66 G C -0.530 174.249 174.900 -0.202 0.000 1.309 66 G CA 0.145 45.173 45.100 -0.119 0.000 0.950 66 G HN 2.304 nan 8.290 nan 0.000 0.587 67 S N -1.336 114.017 115.700 -0.579 0.000 2.672 67 S HA 0.973 5.443 4.470 -0.000 0.000 0.271 67 S C 1.368 175.663 174.600 -0.508 0.000 1.171 67 S CA 0.712 58.700 58.200 -0.354 0.000 0.817 67 S CB 1.188 64.305 63.200 -0.137 0.000 1.150 67 S HN 3.036 nan 8.310 nan 0.000 0.478 68 G N 1.623 110.335 108.800 -0.147 0.000 2.646 68 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.324 68 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.324 68 G C 0.858 175.721 174.900 -0.062 0.000 1.195 68 G CA 1.414 46.458 45.100 -0.094 0.000 0.976 68 G HN 2.117 nan 8.290 nan 0.000 0.546 69 A N 0.011 122.732 122.820 -0.165 0.000 2.508 69 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 69 A C 0.136 177.602 177.584 -0.197 0.000 1.226 69 A CA 1.147 53.105 52.037 -0.133 0.000 0.947 69 A CB 0.491 19.353 19.000 -0.230 0.000 1.079 69 A HN 0.537 nan 8.150 nan 0.000 0.531 70 D N -0.927 119.223 120.400 -0.417 0.000 2.696 70 D HA 0.598 5.238 4.640 -0.000 0.000 0.251 70 D C -1.359 174.606 176.300 -0.557 0.000 1.188 70 D CA 0.050 53.902 54.000 -0.246 0.000 0.876 70 D CB 1.212 41.972 40.800 -0.066 0.000 1.334 70 D HN 0.259 nan 8.370 nan 0.000 0.540 71 Y N 0.161 120.525 120.300 0.106 0.000 2.576 71 Y HA 0.706 5.255 4.550 -0.000 0.000 0.346 71 Y C -0.234 175.842 175.900 0.294 0.000 1.018 71 Y CA -0.928 57.278 58.100 0.176 0.000 1.050 71 Y CB 2.376 40.944 38.460 0.180 0.000 1.280 71 Y HN 0.175 nan 8.280 nan 0.000 0.474 72 S N 2.025 117.958 115.700 0.388 0.000 2.548 72 S HA 0.514 4.984 4.470 -0.000 0.000 0.276 72 S C -1.853 172.636 174.600 -0.185 0.000 1.129 72 S CA -0.620 57.654 58.200 0.123 0.000 0.931 72 S CB 1.932 65.139 63.200 0.012 0.000 1.068 72 S HN 0.513 nan 8.310 nan 0.000 0.480 73 L N 2.959 123.748 121.223 -0.724 0.000 2.282 73 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 73 L C -0.555 176.001 176.870 -0.524 0.000 1.033 73 L CA 0.449 54.724 54.840 -0.941 0.000 0.807 73 L CB 1.119 42.169 42.059 -1.681 0.000 1.209 73 L HN 0.720 nan 8.230 nan 0.000 0.423 74 T N 6.415 120.750 114.554 -0.365 0.000 2.792 74 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 74 T C -0.183 174.305 174.700 -0.355 0.000 0.990 74 T CA -0.195 61.722 62.100 -0.305 0.000 0.960 74 T CB 0.792 69.534 68.868 -0.210 0.000 0.939 74 T HN 0.401 nan 8.240 nan 0.000 0.439 75 I N 2.435 122.740 120.570 -0.442 0.000 2.354 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 75 I C 0.128 176.002 176.117 -0.405 0.000 0.989 75 I CA -0.648 60.292 61.300 -0.600 0.000 1.188 75 I CB 1.630 39.174 38.000 -0.759 0.000 1.342 75 I HN 0.504 nan 8.210 nan 0.000 0.457 76 S N 3.397 118.885 115.700 -0.353 0.000 2.482 76 S HA 0.364 4.833 4.470 -0.000 0.000 0.303 76 S C -0.023 174.459 174.600 -0.197 0.000 1.091 76 S CA -0.630 57.435 58.200 -0.225 0.000 1.057 76 S CB 1.600 64.701 63.200 -0.165 0.000 1.031 76 S HN 0.765 nan 8.310 nan 0.000 0.485 77 S N 2.452 118.064 115.700 -0.146 0.000 3.430 77 S HA -0.161 4.309 4.470 -0.000 0.000 0.442 77 S C -0.040 174.482 174.600 -0.129 0.000 0.845 77 S CA -0.266 57.869 58.200 -0.108 0.000 1.357 77 S CB -1.436 61.718 63.200 -0.076 0.000 0.925 77 S HN 0.651 nan 8.310 nan 0.000 0.642 78 L N 3.844 124.981 121.223 -0.144 0.000 2.540 78 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 78 L C 1.000 177.832 176.870 -0.063 0.000 1.212 78 L CA 0.329 55.063 54.840 -0.177 0.000 0.893 78 L CB 0.315 42.227 42.059 -0.245 0.000 1.138 78 L HN 0.606 nan 8.230 nan 0.000 0.491 79 D N 1.278 121.649 120.400 -0.047 0.000 2.253 79 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 79 D C 0.991 177.388 176.300 0.162 0.000 1.049 79 D CA -0.135 53.899 54.000 0.056 0.000 0.929 79 D CB 1.825 42.662 40.800 0.062 0.000 1.176 79 D HN 0.578 nan 8.370 nan 0.000 0.437 80 S N 1.922 117.758 115.700 0.226 0.000 2.442 80 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 80 S C 1.455 176.249 174.600 0.325 0.000 1.007 80 S CA 0.950 59.356 58.200 0.343 0.000 0.965 80 S CB 0.005 63.299 63.200 0.158 0.000 0.773 80 S HN 0.524 nan 8.310 nan 0.000 0.504 81 E N 1.682 122.004 120.200 0.204 0.000 2.274 81 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 81 E C 0.714 177.431 176.600 0.195 0.000 0.996 81 E CA 1.043 57.545 56.400 0.171 0.000 0.840 81 E CB -0.214 29.565 29.700 0.131 0.000 0.772 81 E HN 0.539 nan 8.360 nan 0.000 0.491 82 D N -0.554 119.950 120.400 0.173 0.000 2.340 82 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 82 D C -0.480 175.854 176.300 0.057 0.000 1.039 82 D CA 0.189 54.280 54.000 0.151 0.000 0.866 82 D CB -0.147 40.649 40.800 -0.006 0.000 0.913 82 D HN 0.179 nan 8.370 nan 0.000 0.523 83 F N 1.449 121.491 119.950 0.152 0.000 2.566 83 F HA 0.395 4.922 4.527 -0.000 0.000 0.349 83 F C 0.896 176.757 175.800 0.100 0.000 1.245 83 F CA -0.389 57.692 58.000 0.135 0.000 1.169 83 F CB 0.277 39.324 39.000 0.079 0.000 1.470 83 F HN -0.164 nan 8.300 nan 0.000 0.634 84 A N 1.670 124.610 122.820 0.200 0.000 2.566 84 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 84 A C -1.003 176.537 177.584 -0.072 0.000 1.278 84 A CA -0.908 51.119 52.037 -0.017 0.000 0.711 84 A CB 1.071 19.936 19.000 -0.226 0.000 1.332 84 A HN 0.302 nan 8.150 nan 0.000 0.478 85 D N -0.620 119.640 120.400 -0.235 0.000 2.217 85 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 85 D C -1.693 174.333 176.300 -0.457 0.000 1.008 85 D CA 0.587 54.465 54.000 -0.203 0.000 0.914 85 D CB 1.321 42.049 40.800 -0.120 0.000 1.182 85 D HN 0.364 nan 8.370 nan 0.000 0.451 86 Y N 0.370 120.575 120.300 -0.158 0.000 2.421 86 Y HA 0.336 4.886 4.550 -0.000 0.000 0.339 86 Y C -0.828 175.020 175.900 -0.085 0.000 0.996 86 Y CA -0.876 57.246 58.100 0.037 0.000 1.046 86 Y CB 1.498 40.036 38.460 0.130 0.000 1.226 86 Y HN 0.254 nan 8.280 nan 0.000 0.445 87 Y N 1.138 121.745 120.300 0.511 0.000 2.499 87 Y HA 0.595 5.144 4.550 -0.000 0.000 0.347 87 Y C -0.092 175.993 175.900 0.308 0.000 0.987 87 Y CA -1.450 56.888 58.100 0.398 0.000 1.044 87 Y CB 1.549 40.209 38.460 0.333 0.000 1.245 87 Y HN 0.736 nan 8.280 nan 0.000 0.461 88 c N 1.185 119.873 118.600 0.147 0.000 2.365 88 c HA 0.871 5.441 4.570 -0.000 0.000 0.351 88 c C -0.125 173.870 174.090 -0.157 0.000 1.240 88 c CA -1.065 55.015 56.329 -0.416 0.000 2.062 88 c CB 0.647 42.536 42.510 -1.035 0.000 2.387 88 c HN 0.734 nan 8.230 nan 0.000 0.537 89 V N 4.128 123.863 119.914 -0.298 0.000 2.656 89 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 89 V C -0.657 175.134 176.094 -0.505 0.000 1.051 89 V CA -0.039 62.000 62.300 -0.435 0.000 0.893 89 V CB 2.052 33.592 31.823 -0.471 0.000 0.999 89 V HN 1.163 nan 8.190 nan 0.000 0.426 90 Q N 5.287 124.767 119.800 -0.532 0.000 2.235 90 Q HA 0.560 4.900 4.340 -0.000 0.000 0.256 90 Q C -0.994 174.626 176.000 -0.633 0.000 0.951 90 Q CA -0.266 55.181 55.803 -0.593 0.000 0.890 90 Q CB 1.391 29.872 28.738 -0.428 0.000 1.279 90 Q HN 0.872 nan 8.270 nan 0.000 0.444 91 Y N -0.317 119.609 120.300 -0.624 0.000 2.666 91 Y HA 0.739 5.289 4.550 -0.000 0.000 0.264 91 Y C 0.802 176.504 175.900 -0.329 0.000 1.054 91 Y CA -0.515 57.067 58.100 -0.864 0.000 1.121 91 Y CB -0.183 37.493 38.460 -1.306 0.000 1.190 91 Y HN 0.692 nan 8.280 nan 0.000 0.587 92 A N 0.346 123.034 122.820 -0.220 0.000 1.872 92 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 92 A C 0.954 178.543 177.584 0.009 0.000 1.187 92 A CA 1.090 53.074 52.037 -0.088 0.000 0.614 92 A CB -0.037 18.890 19.000 -0.121 0.000 0.826 92 A HN 0.575 nan 8.150 nan 0.000 0.442 93 Q N -0.909 118.901 119.800 0.017 0.000 2.394 93 Q HA 0.577 4.917 4.340 -0.000 0.000 0.273 93 Q C -1.806 174.294 176.000 0.167 0.000 1.089 93 Q CA -0.928 54.919 55.803 0.073 0.000 0.812 93 Q CB 2.123 30.878 28.738 0.028 0.000 1.353 93 Q HN 0.289 nan 8.270 nan 0.000 0.438 94 L N 3.674 124.988 121.223 0.152 0.000 2.349 94 L HA 0.361 4.700 4.340 -0.000 0.000 0.275 94 L C -1.930 174.972 176.870 0.054 0.000 1.115 94 L CA -1.249 53.654 54.840 0.106 0.000 0.820 94 L CB -0.019 42.041 42.059 0.003 0.000 1.135 94 L HN 0.453 nan 8.230 nan 0.000 0.445 95 P HA 0.150 nan 4.420 nan 0.000 0.280 95 P C -1.009 176.374 177.300 0.139 0.000 1.244 95 P CA -0.529 62.596 63.100 0.042 0.000 0.784 95 P CB 0.398 32.110 31.700 0.021 0.000 0.913 96 Y N 1.371 121.624 120.300 -0.078 0.000 2.712 96 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 96 Y C 1.509 177.272 175.900 -0.227 0.000 1.225 96 Y CA 0.052 58.053 58.100 -0.165 0.000 1.499 96 Y CB -0.336 38.005 38.460 -0.199 0.000 1.288 96 Y HN 0.363 nan 8.280 nan 0.000 0.575 97 T N 0.963 115.403 114.554 -0.191 0.000 2.893 97 T HA 0.746 5.096 4.350 -0.000 0.000 0.293 97 T C -0.883 173.616 174.700 -0.334 0.000 1.027 97 T CA -0.885 61.116 62.100 -0.166 0.000 0.988 97 T CB 1.302 70.141 68.868 -0.048 0.000 1.043 97 T HN 0.186 nan 8.240 nan 0.000 0.461 98 F N 0.525 120.470 119.950 -0.008 0.000 2.483 98 F HA 0.713 5.240 4.527 -0.000 0.000 0.329 98 F C 1.351 177.175 175.800 0.039 0.000 1.064 98 F CA -0.515 57.480 58.000 -0.009 0.000 0.986 98 F CB 1.398 40.375 39.000 -0.038 0.000 1.218 98 F HN 0.983 nan 8.300 nan 0.000 0.484 99 G N -0.104 108.876 108.800 0.300 0.000 2.616 99 G HA2 0.378 4.338 3.960 -0.000 0.000 0.268 99 G HA3 0.378 4.338 3.960 -0.000 0.000 0.268 99 G C 0.944 176.052 174.900 0.347 0.000 1.213 99 G CA -0.225 45.028 45.100 0.255 0.000 0.926 99 G HN 0.892 nan 8.290 nan 0.000 0.523 100 G N -1.376 107.580 108.800 0.261 0.000 2.448 100 G HA2 0.448 4.408 3.960 -0.000 0.000 0.218 100 G HA3 0.448 4.408 3.960 -0.000 0.000 0.218 100 G C 0.967 176.049 174.900 0.303 0.000 1.135 100 G CA 1.034 46.284 45.100 0.251 0.000 0.784 100 G HN 2.019 nan 8.290 nan 0.000 0.543 101 G N -2.281 106.629 108.800 0.183 0.000 2.617 101 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 101 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 101 G C -0.728 174.126 174.900 -0.077 0.000 1.214 101 G CA -0.368 44.581 45.100 -0.252 0.000 0.796 101 G HN 0.633 nan 8.290 nan 0.000 0.654 102 T N 1.317 115.817 114.554 -0.090 0.000 2.879 102 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 102 T C -0.157 174.585 174.700 0.070 0.000 0.993 102 T CA -0.649 61.473 62.100 0.037 0.000 0.975 102 T CB 1.893 70.816 68.868 0.092 0.000 0.981 102 T HN 0.674 nan 8.240 nan 0.000 0.439 103 K N 3.502 123.948 120.400 0.076 0.000 2.293 103 K HA 0.466 4.786 4.320 -0.000 0.000 0.267 103 K C -0.910 175.787 176.600 0.161 0.000 1.010 103 K CA -0.803 55.554 56.287 0.117 0.000 0.875 103 K CB 0.534 33.088 32.500 0.090 0.000 1.106 103 K HN 0.302 nan 8.250 nan 0.000 0.450 104 L N 3.671 125.026 121.223 0.220 0.000 2.360 104 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 104 L C 0.325 177.436 176.870 0.402 0.000 1.121 104 L CA 0.720 55.691 54.840 0.218 0.000 0.845 104 L CB 0.837 42.938 42.059 0.070 0.000 1.143 104 L HN 0.640 nan 8.230 nan 0.000 0.452 105 E N 3.437 123.895 120.200 0.431 0.000 2.288 105 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 105 E C -1.068 175.762 176.600 0.384 0.000 0.885 105 E CA -0.845 55.794 56.400 0.398 0.000 0.767 105 E CB 1.792 31.678 29.700 0.310 0.000 1.220 105 E HN 0.398 nan 8.360 nan 0.000 0.427 106 I N 3.497 124.105 120.570 0.063 0.000 2.436 106 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 106 I C 0.418 176.534 176.117 -0.001 0.000 1.083 106 I CA -0.171 61.027 61.300 -0.171 0.000 1.372 106 I CB 0.459 38.175 38.000 -0.473 0.000 1.408 106 I HN 0.226 nan 8.210 nan 0.000 0.516 107 K N 8.158 128.584 120.400 0.044 0.000 2.350 107 K HA 0.362 4.682 4.320 -0.000 0.000 0.279 107 K C -0.326 176.133 176.600 -0.235 0.000 1.027 107 K CA 0.075 56.369 56.287 0.011 0.000 0.969 107 K CB 0.599 33.149 32.500 0.082 0.000 0.954 107 K HN 0.731 nan 8.250 nan 0.000 0.474 108 R N 1.736 121.931 120.500 -0.509 0.000 2.747 108 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 108 R C -1.240 174.854 176.300 -0.343 0.000 1.032 108 R CA -0.964 54.856 56.100 -0.466 0.000 0.896 108 R CB 0.359 30.328 30.300 -0.552 0.000 1.253 108 R HN 0.487 nan 8.270 nan 0.000 0.461 109 A N 0.864 123.591 122.820 -0.155 0.000 2.466 109 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 109 A C -0.581 177.076 177.584 0.123 0.000 1.074 109 A CA -0.079 51.960 52.037 0.003 0.000 0.774 109 A CB -0.123 18.883 19.000 0.009 0.000 1.015 109 A HN 0.638 nan 8.150 nan 0.000 0.498 110 D N 0.367 120.895 120.400 0.214 0.000 2.382 110 D HA 0.480 5.120 4.640 -0.000 0.000 0.245 110 D C 0.017 176.477 176.300 0.266 0.000 1.120 110 D CA 1.206 55.396 54.000 0.317 0.000 0.890 110 D CB 1.169 42.103 40.800 0.224 0.000 1.201 110 D HN 0.736 nan 8.370 nan 0.000 0.433 111 A N 1.102 124.137 122.820 0.358 0.000 2.408 111 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 111 A C -0.377 177.388 177.584 0.302 0.000 1.040 111 A CA -0.729 51.471 52.037 0.271 0.000 0.707 111 A CB 1.390 20.520 19.000 0.216 0.000 1.235 111 A HN 0.544 nan 8.150 nan 0.000 0.418 112 A N 3.820 126.769 122.820 0.216 0.000 2.407 112 A HA 0.725 5.045 4.320 -0.000 0.000 0.248 112 A C -2.190 175.441 177.584 0.077 0.000 1.082 112 A CA -1.206 50.917 52.037 0.143 0.000 0.785 112 A CB -0.314 18.763 19.000 0.127 0.000 1.020 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.221 nan 4.420 nan 0.000 0.277 113 P C -0.573 176.765 177.300 0.064 0.000 1.240 113 P CA -0.044 63.093 63.100 0.062 0.000 0.798 113 P CB 0.626 32.248 31.700 -0.130 0.000 0.979 114 T N 1.493 116.112 114.554 0.108 0.000 2.727 114 T HA 0.280 4.630 4.350 -0.000 0.000 0.298 114 T C 0.220 174.983 174.700 0.105 0.000 0.942 114 T CA -0.315 61.839 62.100 0.089 0.000 0.997 114 T CB 0.057 68.980 68.868 0.091 0.000 0.917 114 T HN 0.084 nan 8.240 nan 0.000 0.487 115 V N 3.748 123.703 119.914 0.068 0.000 2.439 115 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 115 V C 0.170 176.318 176.094 0.090 0.000 1.039 115 V CA -0.587 61.754 62.300 0.067 0.000 0.913 115 V CB 1.544 33.363 31.823 -0.006 0.000 0.983 115 V HN 0.925 nan 8.190 nan 0.000 0.460 116 S N 5.361 121.161 115.700 0.166 0.000 2.647 116 S HA 0.604 5.074 4.470 -0.000 0.000 0.300 116 S C -0.585 174.104 174.600 0.149 0.000 1.129 116 S CA -0.354 57.937 58.200 0.151 0.000 1.029 116 S CB 1.632 65.067 63.200 0.393 0.000 1.007 116 S HN 0.671 nan 8.310 nan 0.000 0.484 117 I N 3.331 123.879 120.570 -0.037 0.000 2.392 117 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 117 I C -1.700 174.330 176.117 -0.146 0.000 0.985 117 I CA -0.995 60.364 61.300 0.098 0.000 1.221 117 I CB 0.630 38.766 38.000 0.227 0.000 1.366 117 I HN 0.553 nan 8.210 nan 0.000 0.467 118 F N 7.759 127.750 119.950 0.070 0.000 2.507 118 F HA 0.506 5.033 4.527 -0.000 0.000 0.328 118 F C -2.255 173.445 175.800 -0.167 0.000 1.136 118 F CA -2.086 55.875 58.000 -0.065 0.000 0.930 118 F CB 1.417 40.389 39.000 -0.047 0.000 1.166 118 F HN 0.300 nan 8.300 nan 0.000 0.436 119 P HA 0.262 nan 4.420 nan 0.000 0.276 119 P C -2.608 174.552 177.300 -0.232 0.000 1.252 119 P CA -1.609 61.209 63.100 -0.471 0.000 0.802 119 P CB 0.018 31.159 31.700 -0.933 0.000 1.035 120 P HA -0.039 nan 4.420 nan 0.000 0.263 120 P C 0.141 177.338 177.300 -0.171 0.000 1.175 120 P CA 0.523 63.454 63.100 -0.281 0.000 0.761 120 P CB -0.071 31.334 31.700 -0.491 0.000 0.794 121 S N 1.320 116.950 115.700 -0.117 0.000 2.589 121 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 121 S C 1.302 175.860 174.600 -0.069 0.000 1.342 121 S CA -0.203 57.954 58.200 -0.072 0.000 1.005 121 S CB 0.386 63.554 63.200 -0.052 0.000 0.909 121 S HN 0.345 nan 8.310 nan 0.000 0.555 122 S N 1.263 116.938 115.700 -0.042 0.000 2.399 122 S HA -0.109 4.360 4.470 -0.000 0.000 0.231 122 S C 1.708 176.290 174.600 -0.031 0.000 1.022 122 S CA 1.553 59.735 58.200 -0.029 0.000 0.983 122 S CB -0.548 62.643 63.200 -0.015 0.000 0.803 122 S HN 0.828 nan 8.310 nan 0.000 0.480 123 E N 1.371 121.551 120.200 -0.033 0.000 2.051 123 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 123 E C 2.191 178.768 176.600 -0.040 0.000 0.991 123 E CA 0.997 57.379 56.400 -0.030 0.000 0.799 123 E CB -0.199 29.485 29.700 -0.028 0.000 0.748 123 E HN 0.514 nan 8.360 nan 0.000 0.449 124 Q N 0.335 120.101 119.800 -0.057 0.000 2.050 124 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 124 Q C 2.158 178.115 176.000 -0.072 0.000 0.980 124 Q CA 1.121 56.881 55.803 -0.072 0.000 0.840 124 Q CB -0.061 28.616 28.738 -0.101 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.424 125 L N 0.275 121.451 121.223 -0.077 0.000 2.012 125 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 125 L C 2.781 179.636 176.870 -0.024 0.000 1.073 125 L CA 1.837 56.642 54.840 -0.058 0.000 0.748 125 L CB -0.968 41.067 42.059 -0.040 0.000 0.891 125 L HN 0.469 nan 8.230 nan 0.000 0.431 126 T N -3.583 110.959 114.554 -0.019 0.000 2.881 126 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 126 T C 1.963 176.656 174.700 -0.012 0.000 1.068 126 T CA 1.230 63.325 62.100 -0.009 0.000 1.131 126 T CB -0.423 68.440 68.868 -0.008 0.000 0.871 126 T HN 0.445 nan 8.240 nan 0.000 0.479 127 S N 0.621 116.308 115.700 -0.021 0.000 2.461 127 S HA 0.383 4.853 4.470 -0.000 0.000 0.228 127 S C 1.974 176.563 174.600 -0.019 0.000 1.005 127 S CA 0.808 58.996 58.200 -0.020 0.000 0.942 127 S CB -0.562 62.623 63.200 -0.026 0.000 0.776 127 S HN 1.248 nan 8.310 nan 0.000 0.514 128 G N -0.386 108.401 108.800 -0.022 0.000 2.296 128 G HA2 0.061 4.021 3.960 -0.000 0.000 0.188 128 G HA3 0.061 4.021 3.960 -0.000 0.000 0.188 128 G C 0.303 175.188 174.900 -0.025 0.000 1.000 128 G CA -0.211 44.880 45.100 -0.015 0.000 0.672 128 G HN 1.018 nan 8.290 nan 0.000 0.483 129 G N -0.439 108.332 108.800 -0.048 0.000 2.491 129 G HA2 0.850 4.810 3.960 -0.000 0.000 0.327 129 G HA3 0.850 4.810 3.960 -0.000 0.000 0.327 129 G C -0.347 174.479 174.900 -0.124 0.000 1.189 129 G CA -0.020 45.038 45.100 -0.070 0.000 0.956 129 G HN 1.602 nan 8.290 nan 0.000 0.491 130 A N 0.160 122.881 122.820 -0.166 0.000 2.497 130 A HA 0.682 5.002 4.320 -0.000 0.000 0.280 130 A C -0.477 176.932 177.584 -0.292 0.000 1.065 130 A CA -0.424 51.425 52.037 -0.314 0.000 0.781 130 A CB 1.243 19.986 19.000 -0.427 0.000 1.289 130 A HN 0.729 nan 8.150 nan 0.000 0.415 131 S N 0.982 116.510 115.700 -0.288 0.000 2.478 131 S HA 0.594 5.064 4.470 -0.000 0.000 0.312 131 S C -0.287 174.163 174.600 -0.251 0.000 1.094 131 S CA -0.496 57.555 58.200 -0.248 0.000 1.081 131 S CB 1.553 64.644 63.200 -0.182 0.000 1.007 131 S HN 0.686 nan 8.310 nan 0.000 0.475 132 V N 4.056 123.814 119.914 -0.260 0.000 2.370 132 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 132 V C -0.063 176.000 176.094 -0.050 0.000 1.029 132 V CA -0.617 61.614 62.300 -0.116 0.000 0.870 132 V CB 1.253 33.029 31.823 -0.079 0.000 0.984 132 V HN 0.655 nan 8.190 nan 0.000 0.451 133 V N 3.584 123.555 119.914 0.095 0.000 2.630 133 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 133 V C -0.147 176.051 176.094 0.174 0.000 1.046 133 V CA -0.432 61.875 62.300 0.012 0.000 0.934 133 V CB 1.896 33.542 31.823 -0.295 0.000 1.003 133 V HN 0.974 nan 8.190 nan 0.000 0.451 134 c N 4.657 123.262 118.600 0.008 0.000 2.446 134 c HA 0.643 5.213 4.570 -0.000 0.000 0.329 134 c C -0.872 173.096 174.090 -0.203 0.000 1.166 134 c CA -0.766 55.546 56.329 -0.029 0.000 1.341 134 c CB 0.319 42.769 42.510 -0.100 0.000 1.970 134 c HN 0.692 nan 8.230 nan 0.000 0.452 135 F N 5.798 125.857 119.950 0.182 0.000 2.404 135 F HA 0.567 5.094 4.527 -0.000 0.000 0.354 135 F C -0.031 175.826 175.800 0.095 0.000 1.122 135 F CA -0.876 57.194 58.000 0.116 0.000 1.080 135 F CB 0.975 40.055 39.000 0.134 0.000 1.131 135 F HN 0.180 nan 8.300 nan 0.000 0.471 136 L N 4.930 126.307 121.223 0.255 0.000 2.297 136 L HA 0.386 4.726 4.340 -0.000 0.000 0.277 136 L C -0.434 176.658 176.870 0.369 0.000 1.040 136 L CA -0.685 54.267 54.840 0.186 0.000 0.867 136 L CB -0.056 42.004 42.059 0.003 0.000 1.244 136 L HN 0.417 nan 8.230 nan 0.000 0.433 137 N N 2.231 121.116 118.700 0.308 0.000 2.361 137 N HA 0.372 5.112 4.740 -0.000 0.000 0.302 137 N C -0.482 175.164 175.510 0.227 0.000 1.074 137 N CA -0.790 52.407 53.050 0.246 0.000 0.850 137 N CB 1.094 39.659 38.487 0.130 0.000 1.228 137 N HN 0.365 nan 8.380 nan 0.000 0.491 138 N N 0.209 118.966 118.700 0.095 0.000 2.573 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.280 138 N C -1.522 174.069 175.510 0.135 0.000 1.187 138 N CA 0.702 53.768 53.050 0.028 0.000 0.717 138 N CB -1.388 37.117 38.487 0.031 0.000 0.899 138 N HN 0.475 nan 8.380 nan 0.000 0.546 139 F N -1.191 118.823 119.950 0.107 0.000 2.613 139 F HA 0.827 5.354 4.527 -0.000 0.000 0.314 139 F C -0.881 175.100 175.800 0.301 0.000 1.075 139 F CA -1.429 56.618 58.000 0.079 0.000 0.945 139 F CB 1.472 40.351 39.000 -0.202 0.000 1.310 139 F HN 0.062 nan 8.300 nan 0.000 0.467 140 Y N 2.881 123.433 120.300 0.421 0.000 2.441 140 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 140 Y C -2.907 173.293 175.900 0.501 0.000 1.061 140 Y CA -2.174 56.182 58.100 0.427 0.000 1.032 140 Y CB 2.737 41.348 38.460 0.252 0.000 1.266 140 Y HN 0.534 nan 8.280 nan 0.000 0.441 141 P HA 0.119 nan 4.420 nan 0.000 0.279 141 P C -0.274 176.965 177.300 -0.102 0.000 1.282 141 P CA -0.172 62.532 63.100 -0.659 0.000 0.788 141 P CB 1.069 32.489 31.700 -0.466 0.000 1.139 142 K N -0.731 119.394 120.400 -0.459 0.000 2.211 142 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 142 K C -0.072 176.535 176.600 0.012 0.000 1.050 142 K CA 0.937 56.893 56.287 -0.551 0.000 0.945 142 K CB -0.506 31.268 32.500 -1.210 0.000 0.732 142 K HN 0.226 nan 8.250 nan 0.000 0.451 143 D N 1.554 121.942 120.400 -0.020 0.000 2.383 143 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 143 D C -0.513 175.871 176.300 0.141 0.000 1.166 143 D CA 0.345 54.358 54.000 0.022 0.000 0.879 143 D CB 1.057 41.826 40.800 -0.051 0.000 1.164 143 D HN 0.249 nan 8.370 nan 0.000 0.462 144 I N 2.033 122.680 120.570 0.128 0.000 2.918 144 I HA 0.221 4.391 4.170 -0.000 0.000 0.301 144 I C -1.504 174.664 176.117 0.085 0.000 1.312 144 I CA -0.756 60.576 61.300 0.052 0.000 1.007 144 I CB 2.066 39.921 38.000 -0.242 0.000 1.281 144 I HN 0.106 nan 8.210 nan 0.000 0.440 145 N N 5.023 123.735 118.700 0.019 0.000 2.399 145 N HA 0.393 5.133 4.740 -0.000 0.000 0.284 145 N C -1.373 174.115 175.510 -0.036 0.000 1.025 145 N CA -0.278 52.789 53.050 0.028 0.000 0.885 145 N CB 2.915 41.412 38.487 0.017 0.000 1.339 145 N HN 0.251 nan 8.380 nan 0.000 0.487 146 V N 1.820 121.710 119.914 -0.039 0.000 2.612 146 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 146 V C -0.444 175.568 176.094 -0.137 0.000 1.046 146 V CA -0.325 61.885 62.300 -0.149 0.000 0.946 146 V CB 1.660 33.364 31.823 -0.198 0.000 1.003 146 V HN 0.536 nan 8.190 nan 0.000 0.459 147 K N 4.637 124.892 120.400 -0.243 0.000 2.501 147 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 147 K C -2.052 174.397 176.600 -0.252 0.000 0.934 147 K CA -0.581 55.621 56.287 -0.143 0.000 0.797 147 K CB 1.749 34.208 32.500 -0.069 0.000 1.270 147 K HN 0.722 nan 8.250 nan 0.000 0.431 148 W N 2.797 124.092 121.300 -0.009 0.000 2.551 148 W HA 0.452 5.112 4.660 -0.000 0.000 0.330 148 W C -0.207 176.291 176.519 -0.035 0.000 1.063 148 W CA -0.599 56.741 57.345 -0.009 0.000 1.222 148 W CB 1.526 30.991 29.460 0.008 0.000 1.349 148 W HN 0.208 nan 8.180 nan 0.000 0.536 149 K N 3.542 124.067 120.400 0.208 0.000 2.507 149 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 149 K C -1.117 175.453 176.600 -0.050 0.000 0.943 149 K CA -0.764 55.550 56.287 0.046 0.000 0.794 149 K CB 2.018 34.508 32.500 -0.017 0.000 1.188 149 K HN 0.349 nan 8.250 nan 0.000 0.428 150 I N 3.350 123.813 120.570 -0.177 0.000 2.307 150 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 150 I C -0.414 175.460 176.117 -0.405 0.000 1.021 150 I CA -0.260 60.763 61.300 -0.461 0.000 1.224 150 I CB 0.959 38.627 38.000 -0.552 0.000 1.376 150 I HN 0.661 nan 8.210 nan 0.000 0.470 151 D N 5.611 125.790 120.400 -0.369 0.000 2.689 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 151 D C 1.172 177.392 176.300 -0.133 0.000 1.148 151 D CA 1.551 55.432 54.000 -0.198 0.000 0.656 151 D CB -0.993 39.752 40.800 -0.092 0.000 1.050 151 D HN 1.114 nan 8.370 nan 0.000 0.426 152 G N -1.260 107.465 108.800 -0.126 0.000 2.168 152 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.263 152 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.263 152 G C 0.369 175.229 174.900 -0.067 0.000 0.977 152 G CA 0.588 45.641 45.100 -0.080 0.000 0.659 152 G HN 0.584 nan 8.290 nan 0.000 0.533 153 S N 0.207 115.855 115.700 -0.088 0.000 2.437 153 S HA 0.466 4.936 4.470 -0.000 0.000 0.305 153 S C 0.132 174.702 174.600 -0.051 0.000 1.109 153 S CA -0.457 57.703 58.200 -0.068 0.000 1.099 153 S CB 1.735 64.886 63.200 -0.082 0.000 1.004 153 S HN 0.516 nan 8.310 nan 0.000 0.475 154 E N 2.319 122.508 120.200 -0.017 0.000 2.480 154 E HA 0.005 4.355 4.350 -0.000 0.000 0.258 154 E C -0.009 176.606 176.600 0.026 0.000 0.984 154 E CA -0.209 56.202 56.400 0.019 0.000 0.930 154 E CB 0.446 30.159 29.700 0.021 0.000 0.936 154 E HN 0.265 nan 8.360 nan 0.000 0.466 155 R N 3.756 124.298 120.500 0.070 0.000 2.255 155 R HA 0.114 4.454 4.340 -0.000 0.000 0.326 155 R C 0.195 176.543 176.300 0.079 0.000 0.986 155 R CA -0.054 56.076 56.100 0.049 0.000 0.847 155 R CB 0.977 31.296 30.300 0.031 0.000 1.111 155 R HN 0.637 nan 8.270 nan 0.000 0.452 156 Q N 1.993 121.819 119.800 0.044 0.000 2.387 156 Q HA 0.192 4.532 4.340 -0.000 0.000 0.208 156 Q C -0.239 175.783 176.000 0.037 0.000 0.935 156 Q CA 0.615 56.451 55.803 0.054 0.000 0.891 156 Q CB 0.214 28.977 28.738 0.041 0.000 1.007 156 Q HN 0.524 nan 8.270 nan 0.000 0.548 157 N N -0.113 118.594 118.700 0.012 0.000 2.483 157 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 157 N C 0.571 176.064 175.510 -0.028 0.000 1.209 157 N CA 1.060 54.111 53.050 0.001 0.000 0.969 157 N CB 0.812 39.300 38.487 0.001 0.000 1.173 157 N HN 0.363 nan 8.380 nan 0.000 0.475 158 G N -1.184 107.599 108.800 -0.028 0.000 2.143 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 158 G C -0.355 174.487 174.900 -0.096 0.000 0.991 158 G CA 0.283 45.348 45.100 -0.058 0.000 0.689 158 G HN 0.425 nan 8.290 nan 0.000 0.522 159 V N 0.372 120.250 119.914 -0.061 0.000 2.509 159 V HA 0.731 4.851 4.120 -0.000 0.000 0.284 159 V C 0.366 176.461 176.094 0.001 0.000 1.047 159 V CA -0.655 61.616 62.300 -0.048 0.000 0.952 159 V CB 1.768 33.630 31.823 0.065 0.000 0.988 159 V HN 0.326 nan 8.190 nan 0.000 0.469 160 L N 4.994 126.211 121.223 -0.009 0.000 2.381 160 L HA 0.636 4.975 4.340 -0.000 0.000 0.274 160 L C -0.497 176.350 176.870 -0.037 0.000 0.988 160 L CA 0.012 54.848 54.840 -0.007 0.000 0.824 160 L CB 1.802 43.846 42.059 -0.025 0.000 1.263 160 L HN 0.610 nan 8.230 nan 0.000 0.410 161 N N 1.895 120.547 118.700 -0.081 0.000 2.319 161 N HA 0.689 5.429 4.740 -0.000 0.000 0.305 161 N C -1.450 173.815 175.510 -0.410 0.000 1.103 161 N CA -0.577 52.272 53.050 -0.335 0.000 0.815 161 N CB 2.218 40.411 38.487 -0.489 0.000 1.288 161 N HN 0.403 nan 8.380 nan 0.000 0.493 162 S N 0.807 116.162 115.700 -0.575 0.000 2.603 162 S HA 0.512 4.982 4.470 -0.000 0.000 0.274 162 S C -1.791 172.681 174.600 -0.212 0.000 1.168 162 S CA -0.735 57.334 58.200 -0.217 0.000 0.963 162 S CB 0.453 63.644 63.200 -0.016 0.000 1.078 162 S HN 0.398 nan 8.310 nan 0.000 0.477 163 W N 3.411 124.789 121.300 0.130 0.000 2.551 163 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 163 W C 0.605 177.201 176.519 0.128 0.000 1.063 163 W CA -0.844 56.593 57.345 0.153 0.000 1.222 163 W CB 1.681 31.231 29.460 0.151 0.000 1.349 163 W HN 0.723 nan 8.180 nan 0.000 0.536 164 T N -1.151 113.596 114.554 0.321 0.000 2.874 164 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 164 T C 0.018 174.858 174.700 0.234 0.000 0.994 164 T CA -0.687 61.535 62.100 0.203 0.000 1.015 164 T CB 1.429 70.355 68.868 0.098 0.000 1.028 164 T HN 0.131 nan 8.240 nan 0.000 0.523 165 D N 0.410 120.895 120.400 0.141 0.000 2.384 165 D HA 0.131 4.771 4.640 -0.000 0.000 0.244 165 D C 0.354 176.630 176.300 -0.040 0.000 1.251 165 D CA -0.314 53.760 54.000 0.122 0.000 0.961 165 D CB 0.275 41.116 40.800 0.069 0.000 1.116 165 D HN 0.671 nan 8.370 nan 0.000 0.484 166 Q N 0.783 120.484 119.800 -0.165 0.000 2.274 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.280 166 Q C -0.210 175.594 176.000 -0.327 0.000 1.047 166 Q CA 0.027 55.493 55.803 -0.562 0.000 0.907 166 Q CB 0.523 29.007 28.738 -0.423 0.000 1.171 166 Q HN 0.299 nan 8.270 nan 0.000 0.381 167 D N 1.509 121.697 120.400 -0.353 0.000 2.472 167 D HA -0.068 4.572 4.640 -0.000 0.000 0.237 167 D C 0.575 176.766 176.300 -0.182 0.000 1.141 167 D CA 0.409 54.280 54.000 -0.216 0.000 0.875 167 D CB 0.971 41.652 40.800 -0.199 0.000 1.192 167 D HN 0.726 nan 8.370 nan 0.000 0.450 168 S N 3.098 118.720 115.700 -0.130 0.000 2.515 168 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 168 S C 1.130 175.664 174.600 -0.110 0.000 0.987 168 S CA 0.465 58.598 58.200 -0.112 0.000 0.936 168 S CB 0.352 63.506 63.200 -0.077 0.000 0.766 168 S HN 0.395 nan 8.310 nan 0.000 0.528 169 K N 1.617 121.950 120.400 -0.112 0.000 2.309 169 K HA 0.129 4.449 4.320 -0.000 0.000 0.210 169 K C 0.975 177.508 176.600 -0.112 0.000 1.114 169 K CA 1.195 57.423 56.287 -0.097 0.000 0.912 169 K CB -0.549 31.904 32.500 -0.077 0.000 1.198 169 K HN 0.561 nan 8.250 nan 0.000 0.471 170 D N 0.160 120.487 120.400 -0.122 0.000 2.402 170 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 170 D C -0.298 175.900 176.300 -0.169 0.000 1.128 170 D CA -0.056 53.870 54.000 -0.125 0.000 0.833 170 D CB 0.388 41.133 40.800 -0.093 0.000 0.971 170 D HN -0.103 nan 8.370 nan 0.000 0.503 171 S N -0.469 115.104 115.700 -0.211 0.000 3.402 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.329 171 S C 0.660 175.089 174.600 -0.286 0.000 1.194 171 S CA 1.210 59.247 58.200 -0.271 0.000 0.951 171 S CB -2.201 60.829 63.200 -0.282 0.000 0.975 171 S HN 0.842 nan 8.310 nan 0.000 0.574 172 T N -1.614 112.780 114.554 -0.267 0.000 2.884 172 T HA 0.755 5.105 4.350 -0.000 0.000 0.277 172 T C -0.111 174.261 174.700 -0.546 0.000 0.976 172 T CA -0.618 61.355 62.100 -0.211 0.000 0.956 172 T CB 0.863 69.670 68.868 -0.102 0.000 1.113 172 T HN 0.163 nan 8.240 nan 0.000 0.554 173 Y N -1.110 118.954 120.300 -0.393 0.000 2.659 173 Y HA 0.705 5.255 4.550 -0.000 0.000 0.333 173 Y C 0.459 175.912 175.900 -0.746 0.000 1.064 173 Y CA -0.889 56.872 58.100 -0.564 0.000 1.141 173 Y CB 2.455 40.496 38.460 -0.699 0.000 1.316 173 Y HN 0.778 nan 8.280 nan 0.000 0.509 174 S N 1.399 116.984 115.700 -0.191 0.000 2.579 174 S HA 0.660 5.130 4.470 -0.000 0.000 0.272 174 S C -1.587 173.200 174.600 0.313 0.000 1.141 174 S CA -0.887 57.364 58.200 0.085 0.000 0.843 174 S CB 2.027 65.264 63.200 0.062 0.000 1.122 174 S HN 0.598 nan 8.310 nan 0.000 0.468 175 M N 2.459 122.286 119.600 0.379 0.000 2.324 175 M HA 0.488 4.968 4.480 -0.000 0.000 0.288 175 M C -1.355 175.001 176.300 0.094 0.000 1.097 175 M CA -0.304 55.070 55.300 0.124 0.000 0.928 175 M CB 1.940 34.566 32.600 0.045 0.000 1.648 175 M HN 0.667 nan 8.290 nan 0.000 0.460 176 S N 2.531 118.234 115.700 0.005 0.000 2.489 176 S HA 0.680 5.150 4.470 -0.000 0.000 0.291 176 S C -1.033 173.489 174.600 -0.131 0.000 1.151 176 S CA -0.341 57.877 58.200 0.030 0.000 1.082 176 S CB 1.516 64.808 63.200 0.153 0.000 1.019 176 S HN 0.714 nan 8.310 nan 0.000 0.492 177 S N 2.926 118.578 115.700 -0.079 0.000 2.672 177 S HA 0.589 5.059 4.470 -0.000 0.000 0.291 177 S C -1.193 173.519 174.600 0.188 0.000 1.145 177 S CA -0.466 57.770 58.200 0.059 0.000 1.013 177 S CB 1.236 64.526 63.200 0.150 0.000 1.017 177 S HN 0.734 nan 8.310 nan 0.000 0.487 178 T N 5.426 120.018 114.554 0.063 0.000 2.912 178 T HA 0.344 4.694 4.350 -0.000 0.000 0.326 178 T C -0.670 173.898 174.700 -0.220 0.000 1.080 178 T CA -0.348 61.712 62.100 -0.067 0.000 1.000 178 T CB 0.602 69.409 68.868 -0.100 0.000 1.008 178 T HN 0.561 nan 8.240 nan 0.000 0.473 179 L N 4.715 125.594 121.223 -0.573 0.000 2.313 179 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 179 L C -0.054 176.561 176.870 -0.424 0.000 1.092 179 L CA 0.589 54.990 54.840 -0.732 0.000 0.831 179 L CB 0.351 41.542 42.059 -1.446 0.000 1.159 179 L HN 0.494 nan 8.230 nan 0.000 0.442 180 T N 7.140 121.532 114.554 -0.270 0.000 2.829 180 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 180 T C -0.494 174.127 174.700 -0.130 0.000 0.999 180 T CA -0.462 61.527 62.100 -0.184 0.000 0.983 180 T CB 1.153 69.942 68.868 -0.132 0.000 0.968 180 T HN 0.664 nan 8.240 nan 0.000 0.446 181 L N -0.419 120.747 121.223 -0.095 0.000 2.600 181 L HA 0.823 5.163 4.340 -0.000 0.000 0.257 181 L C -0.047 176.819 176.870 -0.007 0.000 1.048 181 L CA -1.462 53.361 54.840 -0.030 0.000 0.869 181 L CB 1.470 43.540 42.059 0.020 0.000 1.482 181 L HN 0.603 nan 8.230 nan 0.000 0.408 182 T N -2.281 112.288 114.554 0.026 0.000 2.916 182 T HA 0.101 4.451 4.350 -0.000 0.000 0.303 182 T C 0.868 175.614 174.700 0.077 0.000 1.025 182 T CA -0.094 62.028 62.100 0.035 0.000 1.142 182 T CB 1.177 70.070 68.868 0.041 0.000 0.947 182 T HN 0.900 nan 8.240 nan 0.000 0.544 183 K N 1.313 121.747 120.400 0.056 0.000 2.113 183 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 183 K C 1.691 178.384 176.600 0.155 0.000 1.047 183 K CA 2.101 58.450 56.287 0.104 0.000 0.928 183 K CB -0.357 32.175 32.500 0.053 0.000 0.716 183 K HN 0.811 nan 8.250 nan 0.000 0.446 184 D N 0.664 121.124 120.400 0.101 0.000 2.123 184 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 184 D C 1.822 178.187 176.300 0.108 0.000 0.992 184 D CA 1.586 55.637 54.000 0.086 0.000 0.833 184 D CB 0.036 40.870 40.800 0.056 0.000 0.954 184 D HN 0.420 nan 8.370 nan 0.000 0.455 185 E N -1.769 118.515 120.200 0.139 0.000 2.072 185 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 185 E C 2.014 178.781 176.600 0.277 0.000 0.982 185 E CA 0.375 56.887 56.400 0.187 0.000 0.803 185 E CB -0.332 29.475 29.700 0.178 0.000 0.755 185 E HN 0.410 nan 8.360 nan 0.000 0.453 186 Y N 1.824 122.222 120.300 0.164 0.000 2.151 186 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 186 Y C 1.477 177.518 175.900 0.235 0.000 1.166 186 Y CA 2.065 60.293 58.100 0.213 0.000 1.163 186 Y CB 0.059 38.550 38.460 0.051 0.000 0.974 186 Y HN 0.068 nan 8.280 nan 0.000 0.511 187 E N -0.488 119.769 120.200 0.094 0.000 2.502 187 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 187 E C 1.571 178.148 176.600 -0.038 0.000 1.062 187 E CA -0.083 56.310 56.400 -0.013 0.000 0.867 187 E CB 0.112 29.852 29.700 0.067 0.000 0.888 187 E HN 0.373 nan 8.360 nan 0.000 0.510 188 R N 0.268 120.750 120.500 -0.031 0.000 2.317 188 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 188 R C 0.305 176.343 176.300 -0.436 0.000 0.914 188 R CA 0.400 56.388 56.100 -0.186 0.000 1.060 188 R CB 0.367 30.559 30.300 -0.179 0.000 1.015 188 R HN 0.228 nan 8.270 nan 0.000 0.498 189 H N -1.228 117.804 119.070 -0.063 0.000 2.865 189 H HA 0.224 4.780 4.556 -0.000 0.000 0.372 189 H C 0.301 175.555 175.328 -0.123 0.000 1.173 189 H CA -0.645 55.323 56.048 -0.134 0.000 1.147 189 H CB 2.339 31.953 29.762 -0.246 0.000 1.805 189 H HN -0.117 nan 8.280 nan 0.000 0.553 190 N N 0.330 119.004 118.700 -0.042 0.000 2.513 190 N HA -0.078 4.662 4.740 -0.000 0.000 0.196 190 N C 0.216 175.687 175.510 -0.065 0.000 1.041 190 N CA 0.309 53.346 53.050 -0.022 0.000 0.916 190 N CB 0.632 39.102 38.487 -0.029 0.000 1.172 190 N HN 0.359 nan 8.380 nan 0.000 0.444 191 S N 0.129 115.695 115.700 -0.224 0.000 2.452 191 S HA 0.362 4.832 4.470 -0.000 0.000 0.284 191 S C -1.416 172.868 174.600 -0.527 0.000 1.171 191 S CA -0.530 57.512 58.200 -0.262 0.000 1.064 191 S CB -0.033 63.063 63.200 -0.174 0.000 0.967 191 S HN 0.188 nan 8.310 nan 0.000 0.484 192 Y N 2.543 122.552 120.300 -0.486 0.000 2.393 192 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 192 Y C 0.563 176.286 175.900 -0.295 0.000 0.988 192 Y CA -0.564 57.279 58.100 -0.428 0.000 1.078 192 Y CB 2.543 40.583 38.460 -0.700 0.000 1.203 192 Y HN 0.559 nan 8.280 nan 0.000 0.453 193 T N 2.009 116.619 114.554 0.095 0.000 2.956 193 T HA 0.422 4.771 4.350 -0.000 0.000 0.312 193 T C -1.537 173.163 174.700 0.000 0.000 1.151 193 T CA -0.741 61.380 62.100 0.035 0.000 1.024 193 T CB 1.066 69.912 68.868 -0.036 0.000 1.140 193 T HN 0.781 nan 8.240 nan 0.000 0.473 194 c N 2.948 121.408 118.600 -0.234 0.000 2.364 194 c HA 0.730 5.300 4.570 -0.000 0.000 0.324 194 c C -0.620 173.242 174.090 -0.379 0.000 1.234 194 c CA -0.553 55.386 56.329 -0.650 0.000 1.417 194 c CB 0.123 41.899 42.510 -1.222 0.000 2.101 194 c HN 0.943 nan 8.230 nan 0.000 0.466 195 E N 3.655 123.652 120.200 -0.338 0.000 2.129 195 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 195 E C -0.262 176.219 176.600 -0.198 0.000 0.900 195 E CA -0.239 56.039 56.400 -0.202 0.000 0.755 195 E CB 1.926 31.545 29.700 -0.135 0.000 1.117 195 E HN 0.918 nan 8.360 nan 0.000 0.410 196 A N 3.163 125.886 122.820 -0.162 0.000 2.289 196 A HA 0.407 4.727 4.320 -0.000 0.000 0.298 196 A C -0.099 177.429 177.584 -0.093 0.000 1.208 196 A CA -0.321 51.627 52.037 -0.150 0.000 0.845 196 A CB 0.846 19.746 19.000 -0.166 0.000 1.125 196 A HN 0.466 nan 8.150 nan 0.000 0.517 197 T N 3.058 117.569 114.554 -0.072 0.000 2.779 197 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 197 T C -0.670 174.045 174.700 0.025 0.000 0.987 197 T CA -0.076 62.009 62.100 -0.025 0.000 0.966 197 T CB 0.223 69.075 68.868 -0.027 0.000 0.933 197 T HN 0.750 nan 8.240 nan 0.000 0.442 198 H N 1.855 120.870 119.070 -0.091 0.000 2.980 198 H HA 0.277 4.833 4.556 -0.000 0.000 0.367 198 H C 0.764 176.067 175.328 -0.042 0.000 1.206 198 H CA -0.777 55.217 56.048 -0.090 0.000 1.126 198 H CB 1.882 31.572 29.762 -0.121 0.000 1.838 198 H HN 0.622 nan 8.280 nan 0.000 0.552 199 K N -0.068 119.993 120.400 -0.564 0.000 2.209 199 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 199 K C 1.221 177.706 176.600 -0.193 0.000 1.048 199 K CA 1.987 58.075 56.287 -0.331 0.000 0.940 199 K CB -0.260 32.042 32.500 -0.330 0.000 0.729 199 K HN 0.485 nan 8.250 nan 0.000 0.451 200 T N -2.078 112.379 114.554 -0.161 0.000 3.155 200 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 200 T C 0.577 175.310 174.700 0.055 0.000 1.160 200 T CA 0.280 62.410 62.100 0.051 0.000 1.075 200 T CB -0.028 68.986 68.868 0.244 0.000 0.921 200 T HN 0.161 nan 8.240 nan 0.000 0.533 201 S N -0.019 115.697 115.700 0.028 0.000 2.562 201 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 201 S C 0.961 175.562 174.600 0.001 0.000 1.160 201 S CA -0.217 57.996 58.200 0.022 0.000 0.933 201 S CB 1.516 64.737 63.200 0.035 0.000 1.100 201 S HN 0.396 nan 8.310 nan 0.000 0.468 202 T N 0.866 115.418 114.554 -0.004 0.000 2.867 202 T HA 0.056 4.406 4.350 -0.000 0.000 0.268 202 T C 0.988 175.682 174.700 -0.010 0.000 1.057 202 T CA 1.009 63.103 62.100 -0.010 0.000 1.136 202 T CB -0.434 68.428 68.868 -0.009 0.000 0.874 202 T HN 0.760 nan 8.240 nan 0.000 0.466 203 S N 2.495 118.192 115.700 -0.006 0.000 2.565 203 S HA 0.640 5.110 4.470 -0.000 0.000 0.290 203 S C -2.834 171.760 174.600 -0.009 0.000 1.150 203 S CA -1.710 56.484 58.200 -0.009 0.000 1.058 203 S CB 1.588 64.783 63.200 -0.008 0.000 1.032 203 S HN 0.182 nan 8.310 nan 0.000 0.510 204 P HA 0.404 nan 4.420 nan 0.000 0.276 204 P C -0.794 176.489 177.300 -0.029 0.000 1.244 204 P CA -0.717 62.367 63.100 -0.026 0.000 0.801 204 P CB 0.487 32.162 31.700 -0.041 0.000 1.006 205 I N 1.091 121.639 120.570 -0.037 0.000 2.337 205 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 205 I C 0.046 176.128 176.117 -0.058 0.000 1.046 205 I CA -0.542 60.736 61.300 -0.038 0.000 1.324 205 I CB 0.845 38.824 38.000 -0.036 0.000 1.409 205 I HN -0.033 nan 8.210 nan 0.000 0.494 206 V N 7.621 127.507 119.914 -0.047 0.000 2.347 206 V HA 0.372 4.492 4.120 -0.000 0.000 0.280 206 V C 0.069 176.139 176.094 -0.041 0.000 1.021 206 V CA -0.758 61.508 62.300 -0.056 0.000 0.847 206 V CB 1.243 33.039 31.823 -0.045 0.000 0.990 206 V HN 0.543 nan 8.190 nan 0.000 0.444 207 K N 3.113 123.483 120.400 -0.049 0.000 2.292 207 K HA 0.768 5.088 4.320 -0.000 0.000 0.257 207 K C -0.705 175.904 176.600 0.014 0.000 0.940 207 K CA -0.339 55.940 56.287 -0.012 0.000 0.811 207 K CB 2.314 34.809 32.500 -0.009 0.000 1.120 207 K HN 0.658 nan 8.250 nan 0.000 0.428 208 S N 1.440 117.171 115.700 0.052 0.000 2.661 208 S HA 0.782 5.252 4.470 -0.000 0.000 0.285 208 S C -1.196 173.515 174.600 0.186 0.000 1.138 208 S CA -0.847 57.388 58.200 0.059 0.000 0.855 208 S CB 1.157 64.353 63.200 -0.008 0.000 1.136 208 S HN 0.530 nan 8.310 nan 0.000 0.484 209 F N -0.616 119.401 119.950 0.112 0.000 2.654 209 F HA 0.721 5.248 4.527 -0.000 0.000 0.308 209 F C -1.437 174.450 175.800 0.144 0.000 1.108 209 F CA -1.020 57.041 58.000 0.102 0.000 0.957 209 F CB 0.835 39.890 39.000 0.092 0.000 1.309 209 F HN 0.290 nan 8.300 nan 0.000 0.446 210 N N 2.036 120.896 118.700 0.267 0.000 2.419 210 N HA 0.328 5.068 4.740 -0.000 0.000 0.277 210 N C -0.824 174.887 175.510 0.335 0.000 1.006 210 N CA -0.690 52.471 53.050 0.185 0.000 0.923 210 N CB 1.698 40.245 38.487 0.099 0.000 1.140 210 N HN 0.733 nan 8.380 nan 0.000 0.488 211 R N 1.825 122.516 120.500 0.319 0.000 2.585 211 R HA -0.046 4.294 4.340 -0.000 0.000 0.275 211 R C -0.518 175.885 176.300 0.172 0.000 1.018 211 R CA 0.136 56.420 56.100 0.306 0.000 1.072 211 R CB -0.183 30.198 30.300 0.135 0.000 0.953 211 R HN 0.622 nan 8.270 nan 0.000 0.419 212 N N 2.355 121.146 118.700 0.153 0.000 2.608 212 N HA -0.210 4.530 4.740 -0.000 0.000 0.273 212 N C -1.381 174.178 175.510 0.083 0.000 1.133 212 N CA 1.301 54.407 53.050 0.094 0.000 0.726 212 N CB -0.413 38.115 38.487 0.068 0.000 0.890 212 N HN 0.657 nan 8.380 nan 0.000 0.548 213 E N 1.036 121.289 120.200 0.088 0.000 3.132 213 E HA 0.398 4.747 4.350 -0.000 0.000 0.241 213 E C -1.137 175.495 176.600 0.053 0.000 1.196 213 E CA -0.480 55.963 56.400 0.072 0.000 0.869 213 E CB 0.148 29.904 29.700 0.093 0.000 1.387 213 E HN 0.471 nan 8.360 nan 0.000 0.393 214 C N 0.000 119.323 119.300 0.038 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.034 59.018 0.026 0.000 1.963 214 C CB 0.000 27.752 27.740 0.020 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568