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 3nid_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 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.003 54.000 0.004 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.452 122.010 120.570 -0.020 0.000 2.436 2 I HA 0.099 4.269 4.170 0.000 0.000 0.289 2 I C 0.120 176.213 176.117 -0.040 0.000 1.083 2 I CA -0.562 60.713 61.300 -0.043 0.000 1.372 2 I CB 0.408 38.363 38.000 -0.075 0.000 1.408 2 I HN 0.194 nan 8.210 nan 0.000 0.516 3 L N 9.010 130.215 121.223 -0.031 0.000 2.367 3 L HA 0.291 4.631 4.340 0.000 0.000 0.275 3 L C -0.240 176.609 176.870 -0.035 0.000 1.129 3 L CA 0.501 55.334 54.840 -0.012 0.000 0.839 3 L CB 0.582 42.649 42.059 0.012 0.000 1.133 3 L HN 0.459 nan 8.230 nan 0.000 0.453 4 M N 4.872 124.465 119.600 -0.012 0.000 2.044 4 M HA 0.281 4.761 4.480 0.000 0.000 0.333 4 M C -0.442 175.888 176.300 0.051 0.000 1.004 4 M CA -0.185 55.105 55.300 -0.017 0.000 0.954 4 M CB 0.888 33.458 32.600 -0.049 0.000 1.468 4 M HN 0.538 nan 8.290 nan 0.000 0.414 5 T N 3.234 117.838 114.554 0.084 0.000 2.738 5 T HA 0.331 4.681 4.350 0.000 0.000 0.298 5 T C 0.009 174.796 174.700 0.144 0.000 0.962 5 T CA -0.303 61.873 62.100 0.126 0.000 0.972 5 T CB 0.943 69.912 68.868 0.168 0.000 0.928 5 T HN 0.546 nan 8.240 nan 0.000 0.474 6 Q N 2.436 122.318 119.800 0.136 0.000 2.256 6 Q HA 0.601 4.941 4.340 0.000 0.000 0.257 6 Q C -0.999 175.083 176.000 0.136 0.000 0.936 6 Q CA -0.441 55.459 55.803 0.162 0.000 0.903 6 Q CB 0.830 29.670 28.738 0.171 0.000 1.263 6 Q HN 0.590 nan 8.270 nan 0.000 0.440 7 S N 4.129 119.914 115.700 0.141 0.000 2.546 7 S HA 0.622 5.092 4.470 0.000 0.000 0.274 7 S C -2.705 171.946 174.600 0.084 0.000 1.121 7 S CA -1.051 57.206 58.200 0.095 0.000 0.887 7 S CB 1.961 65.205 63.200 0.074 0.000 1.094 7 S HN 0.601 nan 8.310 nan 0.000 0.474 8 P HA 0.393 nan 4.420 nan 0.000 0.278 8 P C 0.176 177.506 177.300 0.050 0.000 1.258 8 P CA -0.457 62.671 63.100 0.046 0.000 0.811 8 P CB 0.773 32.493 31.700 0.032 0.000 1.063 9 S N -0.562 115.161 115.700 0.039 0.000 2.402 9 S HA -0.005 4.465 4.470 0.000 0.000 0.229 9 S C 0.961 175.579 174.600 0.029 0.000 1.021 9 S CA 1.141 59.359 58.200 0.031 0.000 0.974 9 S CB -0.360 62.852 63.200 0.021 0.000 0.800 9 S HN 0.788 nan 8.310 nan 0.000 0.484 10 S N 0.156 115.876 115.700 0.033 0.000 2.565 10 S HA 0.712 5.182 4.470 0.000 0.000 0.269 10 S C -0.929 173.704 174.600 0.056 0.000 1.153 10 S CA -1.205 57.025 58.200 0.049 0.000 0.835 10 S CB 1.718 64.938 63.200 0.033 0.000 1.122 10 S HN 0.303 nan 8.310 nan 0.000 0.462 11 M N 0.025 119.676 119.600 0.086 0.000 2.433 11 M HA 0.690 5.170 4.480 0.000 0.000 0.290 11 M C -1.377 175.009 176.300 0.144 0.000 1.173 11 M CA -0.654 54.700 55.300 0.090 0.000 0.905 11 M CB 2.303 34.943 32.600 0.066 0.000 1.692 11 M HN 0.385 nan 8.290 nan 0.000 0.462 12 S N 2.749 118.539 115.700 0.150 0.000 2.434 12 S HA 0.642 5.112 4.470 0.000 0.000 0.318 12 S C -0.058 174.656 174.600 0.191 0.000 1.062 12 S CA -0.699 57.628 58.200 0.212 0.000 1.116 12 S CB 0.529 63.887 63.200 0.263 0.000 0.977 12 S HN 0.582 nan 8.310 nan 0.000 0.480 13 V N 1.417 121.474 119.914 0.239 0.000 3.182 13 V HA 0.883 5.003 4.120 0.000 0.000 0.311 13 V C -0.061 176.200 176.094 0.277 0.000 1.221 13 V CA -0.796 61.626 62.300 0.203 0.000 1.060 13 V CB 1.747 33.654 31.823 0.139 0.000 1.164 13 V HN 0.558 nan 8.190 nan 0.000 0.466 14 S N -0.156 115.673 115.700 0.215 0.000 2.632 14 S HA 0.717 5.187 4.470 0.000 0.000 0.289 14 S C -0.638 174.089 174.600 0.212 0.000 1.115 14 S CA -0.781 57.555 58.200 0.227 0.000 0.889 14 S CB 1.560 64.819 63.200 0.100 0.000 1.116 14 S HN 0.771 nan 8.310 nan 0.000 0.486 15 L N 1.889 123.244 121.223 0.220 0.000 2.525 15 L HA 0.301 4.641 4.340 0.000 0.000 0.278 15 L C 1.585 178.478 176.870 0.038 0.000 1.218 15 L CA 1.170 56.086 54.840 0.125 0.000 0.878 15 L CB -0.305 41.825 42.059 0.117 0.000 1.127 15 L HN 1.143 nan 8.230 nan 0.000 0.492 16 G N 1.450 110.243 108.800 -0.011 0.000 2.268 16 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 16 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 16 G C 0.141 175.012 174.900 -0.049 0.000 1.010 16 G CA 0.024 45.105 45.100 -0.032 0.000 0.618 16 G HN 0.634 nan 8.290 nan 0.000 0.516 17 D N 1.215 121.589 120.400 -0.043 0.000 2.378 17 D HA 0.485 5.125 4.640 0.000 0.000 0.238 17 D C 0.565 176.807 176.300 -0.096 0.000 1.180 17 D CA 0.953 54.921 54.000 -0.053 0.000 0.895 17 D CB 0.612 41.393 40.800 -0.032 0.000 1.192 17 D HN 0.134 nan 8.370 nan 0.000 0.438 18 T N 0.630 115.130 114.554 -0.091 0.000 2.758 18 T HA 0.521 4.871 4.350 0.000 0.000 0.285 18 T C -0.292 174.340 174.700 -0.114 0.000 0.981 18 T CA -0.780 61.249 62.100 -0.118 0.000 0.965 18 T CB 0.669 69.477 68.868 -0.101 0.000 0.927 18 T HN 0.237 nan 8.240 nan 0.000 0.448 19 V N 0.762 120.585 119.914 -0.151 0.000 2.735 19 V HA 0.874 4.994 4.120 0.000 0.000 0.310 19 V C -0.306 175.684 176.094 -0.173 0.000 1.061 19 V CA -0.741 61.477 62.300 -0.138 0.000 0.913 19 V CB 2.200 33.943 31.823 -0.134 0.000 1.005 19 V HN 0.700 nan 8.190 nan 0.000 0.428 20 S N 4.003 119.619 115.700 -0.140 0.000 2.472 20 S HA 0.788 5.258 4.470 0.000 0.000 0.303 20 S C -0.502 174.013 174.600 -0.140 0.000 1.099 20 S CA -0.484 57.621 58.200 -0.158 0.000 1.077 20 S CB 1.206 64.338 63.200 -0.114 0.000 1.031 20 S HN 0.710 nan 8.310 nan 0.000 0.487 21 I N 3.043 123.493 120.570 -0.200 0.000 2.378 21 I HA 0.364 4.534 4.170 0.000 0.000 0.291 21 I C 0.473 176.570 176.117 -0.033 0.000 0.992 21 I CA -0.429 60.800 61.300 -0.118 0.000 1.154 21 I CB 2.005 39.899 38.000 -0.176 0.000 1.315 21 I HN 0.592 nan 8.210 nan 0.000 0.448 22 T N 2.185 116.810 114.554 0.119 0.000 2.945 22 T HA 0.598 4.948 4.350 0.000 0.000 0.286 22 T C -0.733 174.186 174.700 0.366 0.000 1.025 22 T CA -0.734 61.504 62.100 0.230 0.000 1.039 22 T CB 1.843 70.792 68.868 0.135 0.000 1.068 22 T HN 0.668 nan 8.240 nan 0.000 0.497 23 c N 2.801 121.648 118.600 0.412 0.000 2.516 23 c HA 0.679 5.249 4.570 0.000 0.000 0.338 23 c C -1.085 173.173 174.090 0.280 0.000 1.132 23 c CA -0.558 55.954 56.329 0.305 0.000 1.310 23 c CB -0.355 42.258 42.510 0.171 0.000 1.898 23 c HN 1.204 nan 8.230 nan 0.000 0.452 24 H N 3.905 123.047 119.070 0.120 0.000 2.511 24 H HA 0.710 5.266 4.556 0.000 0.000 0.328 24 H C -0.088 175.280 175.328 0.066 0.000 1.044 24 H CA 0.434 56.538 56.048 0.092 0.000 1.212 24 H CB 1.495 31.293 29.762 0.060 0.000 1.428 24 H HN 0.954 nan 8.280 nan 0.000 0.483 25 A N 2.943 125.514 122.820 -0.414 0.000 2.304 25 A HA 0.338 4.658 4.320 0.000 0.000 0.301 25 A C 1.198 178.462 177.584 -0.533 0.000 1.132 25 A CA -0.079 51.746 52.037 -0.353 0.000 0.819 25 A CB 0.342 19.234 19.000 -0.180 0.000 1.094 25 A HN 0.961 nan 8.150 nan 0.000 0.492 26 S N 0.351 115.891 115.700 -0.266 0.000 2.507 26 S HA 0.004 4.474 4.470 0.000 0.000 0.235 26 S C 0.588 175.126 174.600 -0.102 0.000 0.988 26 S CA 1.007 59.117 58.200 -0.150 0.000 0.944 26 S CB -0.546 62.622 63.200 -0.054 0.000 0.762 26 S HN 0.938 nan 8.310 nan 0.000 0.526 27 Q N -0.830 118.901 119.800 -0.115 0.000 2.590 27 Q HA 0.606 4.946 4.340 0.000 0.000 0.295 27 Q C -0.295 175.670 176.000 -0.059 0.000 0.973 27 Q CA -1.088 54.678 55.803 -0.063 0.000 0.768 27 Q CB 0.644 29.358 28.738 -0.039 0.000 1.479 27 Q HN 0.109 nan 8.270 nan 0.000 0.419 28 G N 0.954 109.739 108.800 -0.024 0.000 2.353 28 G HA2 0.351 4.311 3.960 0.000 0.000 0.239 28 G HA3 0.351 4.311 3.960 0.000 0.000 0.239 28 G C 0.477 175.370 174.900 -0.012 0.000 1.295 28 G CA -0.183 44.917 45.100 0.001 0.000 0.884 28 G HN 0.718 nan 8.290 nan 0.000 0.537 29 I N -0.281 120.294 120.570 0.008 0.000 4.102 29 I HA 0.243 4.413 4.170 0.000 0.000 0.325 29 I C 1.050 177.123 176.117 -0.073 0.000 1.471 29 I CA 0.192 61.445 61.300 -0.079 0.000 1.133 29 I CB 0.278 38.158 38.000 -0.199 0.000 1.184 29 I HN 0.604 nan 8.210 nan 0.000 0.451 30 S N 0.461 116.179 115.700 0.031 0.000 3.410 30 S HA -0.302 4.168 4.470 0.000 0.000 0.369 30 S C 0.652 175.231 174.600 -0.034 0.000 0.961 30 S CA 0.619 58.841 58.200 0.037 0.000 1.248 30 S CB -2.635 60.590 63.200 0.041 0.000 0.914 30 S HN 1.013 nan 8.310 nan 0.000 0.497 31 S N -1.205 114.465 115.700 -0.050 0.000 3.380 31 S HA -0.203 4.267 4.470 0.000 0.000 0.300 31 S C 0.182 174.491 174.600 -0.485 0.000 1.255 31 S CA 1.020 59.025 58.200 -0.325 0.000 0.963 31 S CB -1.611 61.286 63.200 -0.504 0.000 1.106 31 S HN 0.954 nan 8.310 nan 0.000 0.629 32 N N 1.347 119.783 118.700 -0.441 0.000 3.245 32 N HA 0.450 5.190 4.740 0.000 0.000 0.296 32 N C -0.410 174.399 175.510 -1.168 0.000 1.254 32 N CA 0.252 52.869 53.050 -0.721 0.000 1.190 32 N CB 0.116 38.239 38.487 -0.607 0.000 1.460 32 N HN 0.685 nan 8.380 nan 0.000 0.538 33 I N -0.776 119.265 120.570 -0.881 0.000 2.686 33 I HA 0.588 4.758 4.170 0.000 0.000 0.295 33 I C -0.544 175.372 176.117 -0.336 0.000 1.114 33 I CA -0.804 60.053 61.300 -0.739 0.000 1.038 33 I CB 1.989 39.440 38.000 -0.916 0.000 1.238 33 I HN 0.179 nan 8.210 nan 0.000 0.420 34 G N 4.959 113.617 108.800 -0.237 0.000 2.481 34 G HA2 0.597 4.558 3.960 0.000 0.000 0.315 34 G HA3 0.597 4.558 3.960 0.000 0.000 0.315 34 G C -2.409 172.368 174.900 -0.204 0.000 1.231 34 G CA -0.505 44.590 45.100 -0.008 0.000 0.968 34 G HN 0.608 nan 8.290 nan 0.000 0.482 35 W N 0.100 121.485 121.300 0.141 0.000 2.736 35 W HA 0.731 5.391 4.660 0.000 0.000 0.335 35 W C -0.425 176.220 176.519 0.210 0.000 1.059 35 W CA -0.673 56.779 57.345 0.178 0.000 1.226 35 W CB 2.281 31.830 29.460 0.149 0.000 1.416 35 W HN 0.230 nan 8.180 nan 0.000 0.505 36 L N 1.831 123.382 121.223 0.548 0.000 2.393 36 L HA 0.527 4.867 4.340 0.000 0.000 0.260 36 L C -0.567 176.584 176.870 0.469 0.000 1.002 36 L CA -1.143 53.970 54.840 0.455 0.000 0.818 36 L CB 2.354 44.685 42.059 0.454 0.000 1.369 36 L HN 0.354 nan 8.230 nan 0.000 0.412 37 Q N 2.235 122.208 119.800 0.289 0.000 2.337 37 Q HA 0.401 4.741 4.340 0.000 0.000 0.270 37 Q C -1.615 174.346 176.000 -0.064 0.000 1.043 37 Q CA -0.611 55.175 55.803 -0.027 0.000 0.794 37 Q CB 2.518 31.182 28.738 -0.124 0.000 1.281 37 Q HN 0.618 nan 8.270 nan 0.000 0.446 38 Q N 3.874 123.536 119.800 -0.230 0.000 2.347 38 Q HA 0.337 4.677 4.340 0.000 0.000 0.265 38 Q C -1.255 174.587 176.000 -0.263 0.000 1.024 38 Q CA -0.463 55.099 55.803 -0.402 0.000 0.731 38 Q CB 1.252 29.567 28.738 -0.704 0.000 1.245 38 Q HN 0.480 nan 8.270 nan 0.000 0.472 39 K N 3.567 123.850 120.400 -0.195 0.000 2.168 39 K HA 0.287 4.607 4.320 0.000 0.000 0.258 39 K C -2.377 174.169 176.600 -0.089 0.000 1.010 39 K CA -1.702 54.521 56.287 -0.106 0.000 0.929 39 K CB 0.282 32.749 32.500 -0.055 0.000 0.998 39 K HN 0.428 nan 8.250 nan 0.000 0.479 40 P HA -0.105 nan 4.420 nan 0.000 0.258 40 P C 0.441 177.721 177.300 -0.033 0.000 1.172 40 P CA 1.082 64.169 63.100 -0.021 0.000 0.762 40 P CB 0.161 31.866 31.700 0.008 0.000 0.764 41 G N 2.129 110.904 108.800 -0.041 0.000 2.175 41 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 41 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 41 G C 0.219 175.087 174.900 -0.053 0.000 0.979 41 G CA 0.228 45.306 45.100 -0.037 0.000 0.663 41 G HN 0.534 nan 8.290 nan 0.000 0.533 42 K N -0.425 119.924 120.400 -0.087 0.000 2.316 42 K HA 0.686 5.006 4.320 0.000 0.000 0.234 42 K C 0.599 177.105 176.600 -0.157 0.000 1.054 42 K CA -0.275 55.958 56.287 -0.090 0.000 0.879 42 K CB 1.652 34.110 32.500 -0.071 0.000 1.252 42 K HN 0.097 nan 8.250 nan 0.000 0.471 43 S N -0.271 115.361 115.700 -0.114 0.000 2.598 43 S HA 0.390 4.860 4.470 0.000 0.000 0.267 43 S C -0.570 173.907 174.600 -0.204 0.000 1.189 43 S CA -0.545 57.586 58.200 -0.115 0.000 1.010 43 S CB 0.160 63.371 63.200 0.019 0.000 1.084 43 S HN 0.293 nan 8.310 nan 0.000 0.541 44 F N 1.291 121.230 119.950 -0.020 0.000 2.397 44 F HA 0.533 5.060 4.527 0.000 0.000 0.331 44 F C 0.569 176.372 175.800 0.004 0.000 1.090 44 F CA -0.475 57.520 58.000 -0.008 0.000 1.065 44 F CB 1.198 40.189 39.000 -0.016 0.000 1.184 44 F HN 0.221 nan 8.300 nan 0.000 0.499 45 M N 1.978 121.695 119.600 0.194 0.000 2.395 45 M HA 0.351 4.831 4.480 0.000 0.000 0.307 45 M C 0.004 176.393 176.300 0.149 0.000 1.091 45 M CA -0.682 54.693 55.300 0.125 0.000 0.919 45 M CB 1.659 34.290 32.600 0.051 0.000 1.662 45 M HN 0.676 nan 8.290 nan 0.000 0.440 46 G N 2.461 111.337 108.800 0.127 0.000 2.406 46 G HA2 0.497 4.457 3.960 0.000 0.000 0.251 46 G HA3 0.497 4.457 3.960 0.000 0.000 0.251 46 G C 0.501 175.466 174.900 0.109 0.000 1.271 46 G CA -0.379 44.808 45.100 0.144 0.000 0.859 46 G HN 0.789 nan 8.290 nan 0.000 0.540 47 L N 1.903 123.206 121.223 0.133 0.000 2.433 47 L HA 0.379 4.719 4.340 0.000 0.000 0.200 47 L C 0.328 177.275 176.870 0.127 0.000 1.059 47 L CA 0.317 55.176 54.840 0.032 0.000 0.835 47 L CB -0.015 42.014 42.059 -0.050 0.000 1.076 47 L HN 0.297 nan 8.230 nan 0.000 0.481 48 I N -0.430 120.289 120.570 0.248 0.000 2.647 48 I HA 0.297 4.467 4.170 0.000 0.000 0.295 48 I C -1.086 175.224 176.117 0.322 0.000 1.078 48 I CA -0.682 60.768 61.300 0.250 0.000 1.048 48 I CB 1.967 40.172 38.000 0.341 0.000 1.239 48 I HN 0.016 nan 8.210 nan 0.000 0.421 49 Y N 3.333 123.753 120.300 0.199 0.000 2.570 49 Y HA 0.534 5.084 4.550 0.000 0.000 0.345 49 Y C -0.055 176.018 175.900 0.289 0.000 1.014 49 Y CA -1.687 56.550 58.100 0.229 0.000 1.063 49 Y CB 0.582 39.145 38.460 0.171 0.000 1.272 49 Y HN 0.513 nan 8.280 nan 0.000 0.477 50 Y N 2.537 123.017 120.300 0.300 0.000 3.037 50 Y HA -0.142 4.408 4.550 0.000 0.000 0.204 50 Y C 1.201 177.098 175.900 -0.005 0.000 1.275 50 Y CA 1.994 60.165 58.100 0.118 0.000 1.066 50 Y CB -1.015 37.558 38.460 0.188 0.000 1.305 50 Y HN 1.624 nan 8.280 nan 0.000 0.499 51 G N -0.487 108.251 108.800 -0.104 0.000 3.444 51 G HA2 -0.413 3.547 3.960 0.000 0.000 0.222 51 G HA3 -0.413 3.547 3.960 0.000 0.000 0.222 51 G C 1.004 175.933 174.900 0.048 0.000 1.358 51 G CA 1.192 46.247 45.100 -0.075 0.000 0.880 51 G HN 1.642 nan 8.290 nan 0.000 0.555 52 T N -2.043 112.486 114.554 -0.042 0.000 3.087 52 T HA 0.365 4.715 4.350 0.000 0.000 0.283 52 T C 0.245 174.894 174.700 -0.085 0.000 0.956 52 T CA 0.684 62.766 62.100 -0.029 0.000 0.894 52 T CB 0.125 68.971 68.868 -0.036 0.000 1.160 52 T HN 0.484 nan 8.240 nan 0.000 0.532 53 N N 1.841 120.405 118.700 -0.226 0.000 2.414 53 N HA 0.528 5.268 4.740 0.000 0.000 0.256 53 N C -1.199 174.107 175.510 -0.340 0.000 1.029 53 N CA -0.678 52.123 53.050 -0.415 0.000 0.948 53 N CB 0.913 38.808 38.487 -0.986 0.000 1.102 53 N HN 0.073 nan 8.380 nan 0.000 0.496 54 L N 2.609 123.771 121.223 -0.101 0.000 2.455 54 L HA 0.090 4.430 4.340 0.000 0.000 0.272 54 L C 0.070 177.026 176.870 0.143 0.000 1.174 54 L CA 0.100 54.960 54.840 0.033 0.000 0.869 54 L CB 0.519 42.617 42.059 0.065 0.000 1.130 54 L HN 0.308 nan 8.230 nan 0.000 0.474 55 V N 3.426 123.468 119.914 0.213 0.000 2.655 55 V HA -0.033 4.087 4.120 0.000 0.000 0.300 55 V C 0.163 176.353 176.094 0.159 0.000 1.044 55 V CA -0.596 61.861 62.300 0.262 0.000 1.095 55 V CB 0.480 32.421 31.823 0.197 0.000 0.952 55 V HN 0.662 nan 8.190 nan 0.000 0.485 56 D N 3.709 124.197 120.400 0.145 0.000 2.533 56 D HA 0.314 4.954 4.640 0.000 0.000 0.236 56 D C 1.143 177.487 176.300 0.075 0.000 1.137 56 D CA 1.679 55.737 54.000 0.098 0.000 0.867 56 D CB 0.639 41.484 40.800 0.075 0.000 1.170 56 D HN 0.953 nan 8.370 nan 0.000 0.474 57 G N 0.954 109.795 108.800 0.069 0.000 2.234 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 57 G C 0.320 175.261 174.900 0.068 0.000 0.997 57 G CA 0.045 45.181 45.100 0.061 0.000 0.623 57 G HN 0.543 nan 8.290 nan 0.000 0.514 58 V N 3.316 123.272 119.914 0.070 0.000 2.488 58 V HA 0.420 4.540 4.120 0.000 0.000 0.277 58 V C -1.180 175.004 176.094 0.149 0.000 1.046 58 V CA -1.104 61.240 62.300 0.072 0.000 0.986 58 V CB 1.030 32.858 31.823 0.008 0.000 0.989 58 V HN 0.202 nan 8.190 nan 0.000 0.475 59 P HA 0.073 nan 4.420 nan 0.000 0.267 59 P C 0.769 178.208 177.300 0.232 0.000 1.200 59 P CA -0.034 63.196 63.100 0.216 0.000 0.772 59 P CB 0.486 32.321 31.700 0.226 0.000 0.855 60 S N 2.050 117.819 115.700 0.115 0.000 2.607 60 S HA -0.104 4.366 4.470 0.000 0.000 0.224 60 S C 1.440 176.050 174.600 0.018 0.000 0.969 60 S CA 0.023 58.269 58.200 0.077 0.000 0.927 60 S CB -0.675 62.550 63.200 0.041 0.000 0.772 60 S HN 0.537 nan 8.310 nan 0.000 0.533 61 R N 0.124 120.597 120.500 -0.045 0.000 2.193 61 R HA 0.072 4.412 4.340 0.000 0.000 0.229 61 R C -0.356 175.752 176.300 -0.321 0.000 1.110 61 R CA 0.461 56.438 56.100 -0.206 0.000 0.988 61 R CB -0.673 29.446 30.300 -0.303 0.000 0.871 61 R HN 0.419 nan 8.270 nan 0.000 0.458 62 F N 2.278 122.194 119.950 -0.058 0.000 2.438 62 F HA 0.220 4.747 4.527 0.000 0.000 0.356 62 F C 0.491 176.241 175.800 -0.083 0.000 1.099 62 F CA -0.286 57.664 58.000 -0.083 0.000 1.185 62 F CB 1.434 40.410 39.000 -0.040 0.000 1.115 62 F HN 0.073 nan 8.300 nan 0.000 0.526 63 S N 1.759 117.476 115.700 0.028 0.000 2.541 63 S HA 0.872 5.342 4.470 0.000 0.000 0.280 63 S C -0.616 173.941 174.600 -0.071 0.000 1.112 63 S CA -0.849 57.343 58.200 -0.013 0.000 0.925 63 S CB 1.714 64.890 63.200 -0.041 0.000 1.067 63 S HN 0.890 nan 8.310 nan 0.000 0.479 64 G N 0.962 109.741 108.800 -0.034 0.000 2.416 64 G HA2 0.688 4.648 3.960 0.000 0.000 0.329 64 G HA3 0.688 4.648 3.960 0.000 0.000 0.329 64 G C -0.504 174.418 174.900 0.037 0.000 1.173 64 G CA -0.566 44.524 45.100 -0.017 0.000 0.929 64 G HN 1.399 nan 8.290 nan 0.000 0.475 65 S N -0.124 115.619 115.700 0.072 0.000 2.720 65 S HA 0.977 5.447 4.470 0.000 0.000 0.287 65 S C 0.010 174.681 174.600 0.118 0.000 1.168 65 S CA -0.202 58.035 58.200 0.062 0.000 0.832 65 S CB 1.752 64.949 63.200 -0.005 0.000 1.166 65 S HN 2.502 nan 8.310 nan 0.000 0.493 66 G N -0.174 108.620 108.800 -0.011 0.000 2.423 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.684 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.684 66 G C -0.606 174.068 174.900 -0.376 0.000 1.309 66 G CA 0.028 44.979 45.100 -0.248 0.000 0.950 66 G HN 2.280 nan 8.290 nan 0.000 0.587 67 S N -1.483 113.788 115.700 -0.716 0.000 2.636 67 S HA 0.956 5.426 4.470 0.000 0.000 0.268 67 S C 1.235 175.566 174.600 -0.447 0.000 1.159 67 S CA 0.667 58.614 58.200 -0.421 0.000 0.815 67 S CB 1.186 64.285 63.200 -0.170 0.000 1.130 67 S HN 3.036 nan 8.310 nan 0.000 0.471 68 G N 1.600 110.329 108.800 -0.118 0.000 2.620 68 G HA2 -0.066 3.894 3.960 0.000 0.000 0.315 68 G HA3 -0.066 3.894 3.960 0.000 0.000 0.315 68 G C 0.893 175.814 174.900 0.035 0.000 1.179 68 G CA 1.384 46.458 45.100 -0.043 0.000 0.971 68 G HN 2.138 nan 8.290 nan 0.000 0.544 69 A N -0.362 122.441 122.820 -0.028 0.000 2.431 69 A HA 0.528 4.848 4.320 0.000 0.000 0.239 69 A C 0.269 177.890 177.584 0.061 0.000 1.230 69 A CA 1.009 53.076 52.037 0.050 0.000 0.928 69 A CB 0.454 19.430 19.000 -0.040 0.000 1.006 69 A HN 0.479 nan 8.150 nan 0.000 0.520 70 D N -0.452 119.810 120.400 -0.231 0.000 2.549 70 D HA 0.551 5.191 4.640 0.000 0.000 0.251 70 D C -1.602 174.414 176.300 -0.473 0.000 1.153 70 D CA 0.173 54.091 54.000 -0.136 0.000 0.861 70 D CB 1.274 42.040 40.800 -0.056 0.000 1.207 70 D HN 0.234 nan 8.370 nan 0.000 0.543 71 Y N -0.117 120.261 120.300 0.130 0.000 2.581 71 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 71 Y C 0.095 176.174 175.900 0.298 0.000 1.036 71 Y CA -0.728 57.490 58.100 0.197 0.000 1.042 71 Y CB 2.295 40.886 38.460 0.218 0.000 1.289 71 Y HN 0.076 nan 8.280 nan 0.000 0.471 72 S N 1.783 117.709 115.700 0.377 0.000 2.540 72 S HA 0.568 5.038 4.470 0.000 0.000 0.275 72 S C -1.947 172.490 174.600 -0.272 0.000 1.123 72 S CA -0.613 57.635 58.200 0.081 0.000 0.907 72 S CB 1.969 65.162 63.200 -0.012 0.000 1.081 72 S HN 0.503 nan 8.310 nan 0.000 0.476 73 L N 2.777 123.525 121.223 -0.790 0.000 2.296 73 L HA 0.694 5.034 4.340 0.000 0.000 0.286 73 L C -0.579 175.994 176.870 -0.496 0.000 1.023 73 L CA 0.413 54.692 54.840 -0.936 0.000 0.812 73 L CB 1.320 42.444 42.059 -1.559 0.000 1.223 73 L HN 0.660 nan 8.230 nan 0.000 0.421 74 T N 6.339 120.696 114.554 -0.328 0.000 2.829 74 T HA 0.635 4.985 4.350 0.000 0.000 0.280 74 T C -0.363 174.176 174.700 -0.268 0.000 0.999 74 T CA -0.142 61.805 62.100 -0.255 0.000 0.983 74 T CB 1.026 69.786 68.868 -0.180 0.000 0.968 74 T HN 0.421 nan 8.240 nan 0.000 0.446 75 I N 2.345 122.721 120.570 -0.323 0.000 2.411 75 I HA 0.312 4.482 4.170 0.000 0.000 0.284 75 I C 0.037 175.946 176.117 -0.346 0.000 1.012 75 I CA -0.618 60.409 61.300 -0.454 0.000 1.119 75 I CB 1.665 39.332 38.000 -0.555 0.000 1.261 75 I HN 0.470 nan 8.210 nan 0.000 0.448 76 S N 3.864 119.377 115.700 -0.312 0.000 2.422 76 S HA 0.298 4.768 4.470 0.000 0.000 0.298 76 S C 0.236 174.712 174.600 -0.208 0.000 1.118 76 S CA -0.317 57.755 58.200 -0.214 0.000 1.083 76 S CB 1.018 64.122 63.200 -0.160 0.000 0.971 76 S HN 0.720 nan 8.310 nan 0.000 0.478 77 S N 2.795 118.394 115.700 -0.169 0.000 3.688 77 S HA -0.140 4.330 4.470 0.000 0.000 0.561 77 S C -0.038 174.459 174.600 -0.173 0.000 0.708 77 S CA -0.344 57.774 58.200 -0.137 0.000 1.405 77 S CB -1.334 61.804 63.200 -0.103 0.000 0.887 77 S HN 0.666 nan 8.310 nan 0.000 0.801 78 L N 3.846 124.955 121.223 -0.190 0.000 2.499 78 L HA 0.198 4.538 4.340 0.000 0.000 0.273 78 L C 0.995 177.775 176.870 -0.150 0.000 1.195 78 L CA -0.017 54.673 54.840 -0.249 0.000 0.882 78 L CB 0.280 42.127 42.059 -0.354 0.000 1.133 78 L HN 0.488 nan 8.230 nan 0.000 0.483 79 D N 0.487 120.808 120.400 -0.131 0.000 2.387 79 D HA 0.103 4.743 4.640 0.000 0.000 0.251 79 D C 1.142 177.470 176.300 0.046 0.000 1.141 79 D CA -0.060 53.929 54.000 -0.020 0.000 0.987 79 D CB 1.510 42.315 40.800 0.007 0.000 1.116 79 D HN 0.569 nan 8.370 nan 0.000 0.491 80 S N 0.444 116.239 115.700 0.159 0.000 2.400 80 S HA -0.214 4.256 4.470 0.000 0.000 0.232 80 S C 1.279 176.047 174.600 0.280 0.000 1.025 80 S CA 1.151 59.529 58.200 0.298 0.000 0.993 80 S CB -0.299 63.006 63.200 0.174 0.000 0.808 80 S HN 0.484 nan 8.310 nan 0.000 0.478 81 E N 1.207 121.501 120.200 0.156 0.000 2.418 81 E HA -0.006 4.344 4.350 0.000 0.000 0.197 81 E C 0.853 177.542 176.600 0.147 0.000 1.026 81 E CA 0.756 57.240 56.400 0.141 0.000 0.862 81 E CB -0.074 29.694 29.700 0.112 0.000 0.799 81 E HN 0.526 nan 8.360 nan 0.000 0.518 82 D N -0.183 120.265 120.400 0.081 0.000 2.349 82 D HA -0.022 4.618 4.640 0.000 0.000 0.215 82 D C -0.371 175.944 176.300 0.025 0.000 1.016 82 D CA 0.282 54.330 54.000 0.080 0.000 0.870 82 D CB 0.038 40.781 40.800 -0.094 0.000 0.917 82 D HN 0.132 nan 8.370 nan 0.000 0.524 83 F N 1.270 121.313 119.950 0.154 0.000 2.468 83 F HA 0.414 4.941 4.527 -0.000 0.000 0.356 83 F C 0.899 176.753 175.800 0.090 0.000 1.167 83 F CA -0.270 57.810 58.000 0.134 0.000 1.135 83 F CB 0.466 39.516 39.000 0.083 0.000 1.197 83 F HN -0.172 nan 8.300 nan 0.000 0.569 84 A N 2.337 125.282 122.820 0.209 0.000 2.467 84 A HA 0.486 4.806 4.320 0.000 0.000 0.301 84 A C -1.594 175.933 177.584 -0.096 0.000 1.126 84 A CA -1.078 50.951 52.037 -0.014 0.000 0.632 84 A CB 0.921 19.806 19.000 -0.191 0.000 1.331 84 A HN 0.342 nan 8.150 nan 0.000 0.482 85 D N 0.115 120.390 120.400 -0.208 0.000 2.210 85 D HA 0.582 5.222 4.640 0.000 0.000 0.249 85 D C -1.426 174.645 176.300 -0.381 0.000 1.062 85 D CA 0.884 54.782 54.000 -0.170 0.000 0.891 85 D CB 0.941 41.732 40.800 -0.015 0.000 1.186 85 D HN 0.357 nan 8.370 nan 0.000 0.432 86 Y N 0.683 120.946 120.300 -0.062 0.000 2.462 86 Y HA 0.406 4.956 4.550 0.000 0.000 0.346 86 Y C -0.664 175.198 175.900 -0.064 0.000 0.976 86 Y CA -0.902 57.259 58.100 0.102 0.000 1.044 86 Y CB 1.602 40.159 38.460 0.163 0.000 1.230 86 Y HN 0.237 nan 8.280 nan 0.000 0.455 87 Y N 1.146 121.754 120.300 0.513 0.000 2.421 87 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 87 Y C -0.081 175.990 175.900 0.284 0.000 0.996 87 Y CA -1.458 56.873 58.100 0.385 0.000 1.046 87 Y CB 1.406 40.061 38.460 0.325 0.000 1.226 87 Y HN 0.791 nan 8.280 nan 0.000 0.445 88 c N 1.371 120.036 118.600 0.107 0.000 2.520 88 c HA 0.876 5.446 4.570 0.000 0.000 0.376 88 c C 0.009 173.993 174.090 -0.175 0.000 1.268 88 c CA -0.945 55.088 56.329 -0.494 0.000 2.414 88 c CB 0.901 42.794 42.510 -1.030 0.000 2.521 88 c HN 0.740 nan 8.230 nan 0.000 0.618 89 V N 3.154 122.849 119.914 -0.365 0.000 2.808 89 V HA 0.647 4.767 4.120 0.000 0.000 0.308 89 V C -1.039 174.761 176.094 -0.490 0.000 1.099 89 V CA -0.085 61.935 62.300 -0.467 0.000 0.920 89 V CB 2.162 33.662 31.823 -0.538 0.000 1.014 89 V HN 1.205 nan 8.190 nan 0.000 0.425 90 Q N 5.217 124.709 119.800 -0.512 0.000 2.266 90 Q HA 0.592 4.932 4.340 0.000 0.000 0.261 90 Q C -0.867 174.784 176.000 -0.581 0.000 0.985 90 Q CA -0.270 55.207 55.803 -0.544 0.000 0.873 90 Q CB 1.437 29.918 28.738 -0.429 0.000 1.306 90 Q HN 0.936 nan 8.270 nan 0.000 0.447 91 Y N -0.544 119.369 120.300 -0.646 0.000 2.721 91 Y HA 0.715 5.265 4.550 0.000 0.000 0.251 91 Y C 1.010 176.693 175.900 -0.363 0.000 1.136 91 Y CA -0.476 57.084 58.100 -0.899 0.000 1.142 91 Y CB -0.213 37.431 38.460 -1.359 0.000 1.212 91 Y HN 0.683 nan 8.280 nan 0.000 0.565 92 A N 0.439 123.070 122.820 -0.315 0.000 1.972 92 A HA -0.016 4.304 4.320 0.000 0.000 0.219 92 A C 0.949 178.514 177.584 -0.032 0.000 1.169 92 A CA 1.312 53.258 52.037 -0.152 0.000 0.635 92 A CB -0.120 18.780 19.000 -0.166 0.000 0.810 92 A HN 0.610 nan 8.150 nan 0.000 0.446 93 Q N -1.329 118.466 119.800 -0.009 0.000 2.379 93 Q HA 0.542 4.882 4.340 0.000 0.000 0.278 93 Q C -1.888 174.209 176.000 0.163 0.000 1.068 93 Q CA -1.017 54.823 55.803 0.061 0.000 0.816 93 Q CB 1.940 30.689 28.738 0.017 0.000 1.387 93 Q HN 0.222 nan 8.270 nan 0.000 0.413 94 L N 3.303 124.616 121.223 0.149 0.000 2.349 94 L HA 0.356 4.696 4.340 0.000 0.000 0.275 94 L C -1.886 175.017 176.870 0.055 0.000 1.115 94 L CA -1.128 53.778 54.840 0.109 0.000 0.820 94 L CB -0.207 41.865 42.059 0.021 0.000 1.135 94 L HN 0.435 nan 8.230 nan 0.000 0.445 95 P HA 0.151 nan 4.420 nan 0.000 0.278 95 P C -1.052 176.335 177.300 0.146 0.000 1.238 95 P CA -0.505 62.623 63.100 0.046 0.000 0.794 95 P CB 0.376 32.088 31.700 0.019 0.000 0.955 96 Y N 1.075 121.328 120.300 -0.079 0.000 2.610 96 Y HA 0.212 4.762 4.550 0.000 0.000 0.332 96 Y C 1.507 177.273 175.900 -0.223 0.000 1.201 96 Y CA -0.126 57.873 58.100 -0.169 0.000 1.465 96 Y CB -0.302 38.032 38.460 -0.210 0.000 1.283 96 Y HN 0.352 nan 8.280 nan 0.000 0.563 97 T N 0.703 115.147 114.554 -0.184 0.000 2.906 97 T HA 0.783 5.133 4.350 0.000 0.000 0.295 97 T C -0.936 173.549 174.700 -0.359 0.000 1.061 97 T CA -0.879 61.127 62.100 -0.156 0.000 1.000 97 T CB 1.496 70.334 68.868 -0.050 0.000 1.103 97 T HN 0.183 nan 8.240 nan 0.000 0.486 98 F N 0.171 120.116 119.950 -0.008 0.000 2.556 98 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 98 F C 1.223 177.046 175.800 0.039 0.000 1.059 98 F CA -0.697 57.302 58.000 -0.003 0.000 0.953 98 F CB 1.602 40.599 39.000 -0.005 0.000 1.227 98 F HN 0.990 nan 8.300 nan 0.000 0.478 99 G N -0.103 108.860 108.800 0.270 0.000 2.606 99 G HA2 0.381 4.341 3.960 0.000 0.000 0.252 99 G HA3 0.381 4.341 3.960 0.000 0.000 0.252 99 G C 0.891 175.990 174.900 0.331 0.000 1.206 99 G CA -0.250 44.987 45.100 0.228 0.000 0.861 99 G HN 0.946 nan 8.290 nan 0.000 0.561 100 G N -1.217 107.723 108.800 0.233 0.000 2.848 100 G HA2 0.488 4.448 3.960 0.000 0.000 0.208 100 G HA3 0.488 4.448 3.960 0.000 0.000 0.208 100 G C 0.967 175.984 174.900 0.195 0.000 1.152 100 G CA 0.911 46.149 45.100 0.230 0.000 0.789 100 G HN 1.926 nan 8.290 nan 0.000 0.531 101 G N -1.805 107.029 108.800 0.057 0.000 2.662 101 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 101 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 101 G C -0.652 174.155 174.900 -0.154 0.000 1.271 101 G CA -0.388 44.469 45.100 -0.404 0.000 0.816 101 G HN 0.707 nan 8.290 nan 0.000 0.608 102 T N 0.966 115.423 114.554 -0.161 0.000 3.031 102 T HA 0.504 4.855 4.350 0.000 0.000 0.305 102 T C -0.209 174.533 174.700 0.070 0.000 0.985 102 T CA -0.648 61.465 62.100 0.021 0.000 1.008 102 T CB 1.677 70.610 68.868 0.108 0.000 1.005 102 T HN 0.693 nan 8.240 nan 0.000 0.444 103 K N 3.628 124.071 120.400 0.073 0.000 2.253 103 K HA 0.440 4.760 4.320 0.000 0.000 0.277 103 K C -0.775 175.934 176.600 0.181 0.000 1.053 103 K CA -0.816 55.542 56.287 0.119 0.000 0.892 103 K CB 0.442 32.993 32.500 0.085 0.000 1.102 103 K HN 0.290 nan 8.250 nan 0.000 0.469 104 L N 4.404 125.786 121.223 0.264 0.000 2.369 104 L HA 0.194 4.534 4.340 0.000 0.000 0.279 104 L C 0.062 177.192 176.870 0.434 0.000 1.108 104 L CA 0.706 55.734 54.840 0.313 0.000 0.852 104 L CB 0.776 43.001 42.059 0.277 0.000 1.169 104 L HN 0.657 nan 8.230 nan 0.000 0.452 105 E N 2.936 123.367 120.200 0.386 0.000 2.281 105 E HA 0.539 4.889 4.350 0.000 0.000 0.262 105 E C -0.761 175.955 176.600 0.193 0.000 0.933 105 E CA -0.931 55.645 56.400 0.294 0.000 0.809 105 E CB 2.128 31.999 29.700 0.285 0.000 1.242 105 E HN 0.364 nan 8.360 nan 0.000 0.418 106 I N 1.939 122.440 120.570 -0.115 0.000 2.371 106 I HA 0.145 4.316 4.170 0.000 0.000 0.290 106 I C 0.351 176.448 176.117 -0.033 0.000 1.028 106 I CA -0.262 60.854 61.300 -0.307 0.000 1.345 106 I CB 0.641 38.312 38.000 -0.549 0.000 1.407 106 I HN 0.262 nan 8.210 nan 0.000 0.501 107 K N 7.476 127.876 120.400 0.001 0.000 2.185 107 K HA 0.516 4.836 4.320 0.000 0.000 0.271 107 K C -0.443 176.013 176.600 -0.240 0.000 1.013 107 K CA -0.361 55.930 56.287 0.007 0.000 0.943 107 K CB 0.947 33.495 32.500 0.080 0.000 0.998 107 K HN 0.772 nan 8.250 nan 0.000 0.468 108 R N 0.961 121.153 120.500 -0.514 0.000 2.741 108 R HA 0.508 4.848 4.340 0.000 0.000 0.274 108 R C -1.583 174.453 176.300 -0.440 0.000 1.029 108 R CA -1.040 54.754 56.100 -0.509 0.000 0.880 108 R CB 0.415 30.357 30.300 -0.598 0.000 1.264 108 R HN 0.496 nan 8.270 nan 0.000 0.465 109 A N 0.976 123.662 122.820 -0.224 0.000 2.445 109 A HA 0.235 4.555 4.320 0.000 0.000 0.242 109 A C -0.528 177.077 177.584 0.035 0.000 1.075 109 A CA -0.152 51.850 52.037 -0.059 0.000 0.777 109 A CB -0.095 18.889 19.000 -0.027 0.000 1.013 109 A HN 0.633 nan 8.150 nan 0.000 0.493 110 D N 0.472 120.976 120.400 0.174 0.000 2.443 110 D HA 0.434 5.074 4.640 0.000 0.000 0.239 110 D C 0.077 176.526 176.300 0.249 0.000 1.136 110 D CA 1.312 55.495 54.000 0.306 0.000 0.879 110 D CB 1.007 41.941 40.800 0.224 0.000 1.195 110 D HN 0.730 nan 8.370 nan 0.000 0.443 111 A N 0.976 124.003 122.820 0.346 0.000 2.408 111 A HA 0.648 4.968 4.320 0.000 0.000 0.295 111 A C -0.354 177.415 177.584 0.307 0.000 1.040 111 A CA -0.720 51.475 52.037 0.262 0.000 0.707 111 A CB 1.433 20.556 19.000 0.205 0.000 1.235 111 A HN 0.552 nan 8.150 nan 0.000 0.418 112 A N 3.716 126.663 122.820 0.210 0.000 2.407 112 A HA 0.698 5.018 4.320 0.000 0.000 0.248 112 A C -2.256 175.377 177.584 0.082 0.000 1.082 112 A CA -1.164 50.957 52.037 0.141 0.000 0.785 112 A CB -0.354 18.713 19.000 0.111 0.000 1.020 112 A HN 0.591 nan 8.150 nan 0.000 0.489 113 P HA 0.199 nan 4.420 nan 0.000 0.279 113 P C -0.538 176.787 177.300 0.042 0.000 1.239 113 P CA 0.002 63.124 63.100 0.036 0.000 0.789 113 P CB 0.655 32.247 31.700 -0.180 0.000 0.933 114 T N 2.521 117.128 114.554 0.089 0.000 2.739 114 T HA 0.235 4.585 4.350 0.000 0.000 0.298 114 T C 0.348 175.098 174.700 0.083 0.000 0.929 114 T CA -0.198 61.946 62.100 0.073 0.000 1.014 114 T CB -0.095 68.822 68.868 0.082 0.000 0.914 114 T HN 0.095 nan 8.240 nan 0.000 0.509 115 V N 3.941 123.879 119.914 0.039 0.000 2.439 115 V HA 0.533 4.653 4.120 0.000 0.000 0.282 115 V C 0.220 176.325 176.094 0.019 0.000 1.039 115 V CA -0.560 61.754 62.300 0.024 0.000 0.913 115 V CB 1.508 33.305 31.823 -0.044 0.000 0.983 115 V HN 0.911 nan 8.190 nan 0.000 0.460 116 S N 4.917 120.646 115.700 0.048 0.000 2.541 116 S HA 0.726 5.196 4.470 0.000 0.000 0.280 116 S C -0.707 173.756 174.600 -0.227 0.000 1.112 116 S CA -0.469 57.683 58.200 -0.080 0.000 0.925 116 S CB 2.123 65.380 63.200 0.094 0.000 1.067 116 S HN 0.679 nan 8.310 nan 0.000 0.479 117 I N 2.295 122.570 120.570 -0.491 0.000 2.545 117 I HA 0.661 4.831 4.170 0.000 0.000 0.292 117 I C -2.005 173.702 176.117 -0.684 0.000 1.040 117 I CA -1.077 60.025 61.300 -0.331 0.000 1.068 117 I CB 1.074 39.075 38.000 0.001 0.000 1.251 117 I HN 0.599 nan 8.210 nan 0.000 0.424 118 F N 7.219 127.166 119.950 -0.006 0.000 2.536 118 F HA 0.551 5.078 4.527 -0.000 0.000 0.322 118 F C -2.340 173.331 175.800 -0.216 0.000 1.144 118 F CA -2.070 55.851 58.000 -0.132 0.000 0.924 118 F CB 1.308 40.240 39.000 -0.112 0.000 1.181 118 F HN 0.246 nan 8.300 nan 0.000 0.438 119 P HA 0.260 nan 4.420 nan 0.000 0.275 119 P C -2.568 174.598 177.300 -0.224 0.000 1.266 119 P CA -1.301 61.520 63.100 -0.465 0.000 0.793 119 P CB 0.006 31.197 31.700 -0.848 0.000 1.074 120 P HA 0.045 nan 4.420 nan 0.000 0.269 120 P C -0.090 177.113 177.300 -0.162 0.000 1.215 120 P CA 0.115 63.053 63.100 -0.270 0.000 0.780 120 P CB 0.098 31.520 31.700 -0.463 0.000 0.898 121 S N 0.176 115.801 115.700 -0.125 0.000 2.632 121 S HA 0.170 4.640 4.470 0.000 0.000 0.267 121 S C 1.228 175.789 174.600 -0.065 0.000 1.276 121 S CA -0.261 57.892 58.200 -0.079 0.000 0.998 121 S CB 0.442 63.601 63.200 -0.067 0.000 0.953 121 S HN 0.324 nan 8.310 nan 0.000 0.547 122 S N 1.068 116.745 115.700 -0.039 0.000 2.368 122 S HA -0.115 4.355 4.470 0.000 0.000 0.225 122 S C 1.753 176.336 174.600 -0.029 0.000 1.030 122 S CA 1.582 59.768 58.200 -0.024 0.000 0.999 122 S CB -0.682 62.511 63.200 -0.013 0.000 0.844 122 S HN 0.821 nan 8.310 nan 0.000 0.459 123 E N 1.333 121.513 120.200 -0.033 0.000 2.070 123 E HA -0.207 4.143 4.350 0.000 0.000 0.197 123 E C 2.174 178.750 176.600 -0.040 0.000 1.004 123 E CA 1.317 57.697 56.400 -0.032 0.000 0.805 123 E CB -0.222 29.458 29.700 -0.033 0.000 0.744 123 E HN 0.557 nan 8.360 nan 0.000 0.451 124 Q N -0.089 119.676 119.800 -0.057 0.000 2.083 124 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 124 Q C 2.153 178.114 176.000 -0.065 0.000 0.969 124 Q CA 0.906 56.667 55.803 -0.070 0.000 0.838 124 Q CB -0.031 28.646 28.738 -0.101 0.000 0.900 124 Q HN 0.285 nan 8.270 nan 0.000 0.436 125 L N 0.324 121.508 121.223 -0.065 0.000 2.017 125 L HA -0.192 4.148 4.340 0.000 0.000 0.208 125 L C 2.661 179.522 176.870 -0.015 0.000 1.073 125 L CA 1.818 56.634 54.840 -0.040 0.000 0.745 125 L CB -0.727 41.322 42.059 -0.016 0.000 0.894 125 L HN 0.427 nan 8.230 nan 0.000 0.432 126 T N -3.873 110.672 114.554 -0.014 0.000 2.962 126 T HA -0.130 4.220 4.350 0.000 0.000 0.270 126 T C 1.935 176.629 174.700 -0.011 0.000 1.088 126 T CA 1.045 63.140 62.100 -0.007 0.000 1.127 126 T CB -0.373 68.491 68.868 -0.006 0.000 0.883 126 T HN 0.440 nan 8.240 nan 0.000 0.493 127 S N 0.842 116.531 115.700 -0.019 0.000 2.436 127 S HA 0.386 4.856 4.470 0.000 0.000 0.228 127 S C 1.938 176.528 174.600 -0.018 0.000 1.014 127 S CA 0.738 58.927 58.200 -0.019 0.000 0.950 127 S CB -0.505 62.680 63.200 -0.026 0.000 0.784 127 S HN 1.151 nan 8.310 nan 0.000 0.504 128 G N -0.569 108.219 108.800 -0.019 0.000 2.273 128 G HA2 0.123 4.083 3.960 0.000 0.000 0.162 128 G HA3 0.123 4.083 3.960 0.000 0.000 0.162 128 G C 0.240 175.127 174.900 -0.022 0.000 1.006 128 G CA -0.234 44.858 45.100 -0.013 0.000 0.704 128 G HN 1.027 nan 8.290 nan 0.000 0.487 129 G N -0.745 108.028 108.800 -0.045 0.000 2.644 129 G HA2 0.871 4.831 3.960 0.000 0.000 0.307 129 G HA3 0.871 4.831 3.960 0.000 0.000 0.307 129 G C -0.438 174.386 174.900 -0.128 0.000 1.250 129 G CA -0.201 44.856 45.100 -0.071 0.000 0.996 129 G HN 1.605 nan 8.290 nan 0.000 0.489 130 A N 0.303 123.013 122.820 -0.183 0.000 2.684 130 A HA 0.652 4.972 4.320 0.000 0.000 0.289 130 A C -0.377 176.992 177.584 -0.357 0.000 1.139 130 A CA -0.410 51.409 52.037 -0.364 0.000 0.793 130 A CB 0.848 19.543 19.000 -0.508 0.000 1.334 130 A HN 0.684 nan 8.150 nan 0.000 0.408 131 S N 0.997 116.510 115.700 -0.313 0.000 2.442 131 S HA 0.562 5.032 4.470 0.000 0.000 0.297 131 S C -0.019 174.419 174.600 -0.270 0.000 1.131 131 S CA -0.463 57.578 58.200 -0.266 0.000 1.092 131 S CB 1.368 64.456 63.200 -0.187 0.000 0.998 131 S HN 0.608 nan 8.310 nan 0.000 0.478 132 V N 4.269 124.015 119.914 -0.281 0.000 2.394 132 V HA 0.472 4.592 4.120 0.000 0.000 0.282 132 V C -0.157 175.922 176.094 -0.025 0.000 1.031 132 V CA -0.622 61.607 62.300 -0.118 0.000 0.881 132 V CB 1.479 33.260 31.823 -0.070 0.000 0.982 132 V HN 0.650 nan 8.190 nan 0.000 0.451 133 V N 3.554 123.555 119.914 0.144 0.000 2.513 133 V HA 0.474 4.594 4.120 0.000 0.000 0.299 133 V C -0.256 175.968 176.094 0.218 0.000 1.035 133 V CA -0.429 61.930 62.300 0.098 0.000 0.889 133 V CB 1.894 33.605 31.823 -0.187 0.000 0.988 133 V HN 0.974 nan 8.190 nan 0.000 0.440 134 c N 4.842 123.517 118.600 0.125 0.000 2.441 134 c HA 0.701 5.271 4.570 0.000 0.000 0.318 134 c C -0.605 173.414 174.090 -0.119 0.000 1.222 134 c CA -0.740 55.578 56.329 -0.018 0.000 1.474 134 c CB 0.746 43.163 42.510 -0.155 0.000 2.125 134 c HN 0.688 nan 8.230 nan 0.000 0.479 135 F N 4.043 124.117 119.950 0.206 0.000 2.436 135 F HA 0.631 5.158 4.527 0.000 0.000 0.340 135 F C -0.068 175.787 175.800 0.092 0.000 1.113 135 F CA -0.987 57.104 58.000 0.151 0.000 1.022 135 F CB 1.034 40.155 39.000 0.200 0.000 1.128 135 F HN 0.187 nan 8.300 nan 0.000 0.466 136 L N 4.846 126.240 121.223 0.286 0.000 2.337 136 L HA 0.390 4.730 4.340 0.000 0.000 0.269 136 L C -0.461 176.621 176.870 0.354 0.000 1.018 136 L CA -0.359 54.598 54.840 0.195 0.000 0.876 136 L CB 0.224 42.292 42.059 0.015 0.000 1.236 136 L HN 0.419 nan 8.230 nan 0.000 0.436 137 N N 2.295 121.163 118.700 0.281 0.000 2.443 137 N HA 0.324 5.064 4.740 0.000 0.000 0.295 137 N C -0.205 175.439 175.510 0.222 0.000 1.076 137 N CA -0.639 52.544 53.050 0.223 0.000 0.919 137 N CB 1.208 39.762 38.487 0.111 0.000 1.176 137 N HN 0.439 nan 8.380 nan 0.000 0.487 138 N N -0.027 118.740 118.700 0.112 0.000 2.681 138 N HA -0.214 4.526 4.740 0.000 0.000 0.259 138 N C -1.292 174.300 175.510 0.135 0.000 1.066 138 N CA 0.442 53.517 53.050 0.043 0.000 0.717 138 N CB -1.488 37.022 38.487 0.038 0.000 0.885 138 N HN 0.467 nan 8.380 nan 0.000 0.547 139 F N -1.527 118.487 119.950 0.106 0.000 2.556 139 F HA 0.847 5.374 4.527 0.000 0.000 0.327 139 F C -0.422 175.573 175.800 0.325 0.000 1.059 139 F CA -1.412 56.652 58.000 0.107 0.000 0.953 139 F CB 1.291 40.207 39.000 -0.140 0.000 1.227 139 F HN 0.025 nan 8.300 nan 0.000 0.478 140 Y N 2.308 122.878 120.300 0.450 0.000 2.482 140 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 140 Y C -2.898 173.290 175.900 0.481 0.000 1.091 140 Y CA -2.228 56.130 58.100 0.430 0.000 1.027 140 Y CB 2.514 41.109 38.460 0.225 0.000 1.306 140 Y HN 0.529 nan 8.280 nan 0.000 0.446 141 P HA 0.115 nan 4.420 nan 0.000 0.277 141 P C -0.411 176.863 177.300 -0.044 0.000 1.276 141 P CA -0.086 62.593 63.100 -0.701 0.000 0.788 141 P CB 0.973 32.355 31.700 -0.529 0.000 1.114 142 K N -0.859 119.325 120.400 -0.360 0.000 2.288 142 K HA -0.013 4.307 4.320 0.000 0.000 0.201 142 K C -0.009 176.629 176.600 0.062 0.000 1.048 142 K CA 0.888 56.942 56.287 -0.389 0.000 0.956 142 K CB -0.496 31.331 32.500 -1.120 0.000 0.746 142 K HN 0.252 nan 8.250 nan 0.000 0.461 143 D N 1.941 122.340 120.400 -0.002 0.000 2.346 143 D HA 0.142 4.782 4.640 0.000 0.000 0.260 143 D C -0.378 175.992 176.300 0.116 0.000 1.252 143 D CA 0.475 54.481 54.000 0.011 0.000 0.895 143 D CB 0.902 41.668 40.800 -0.058 0.000 1.097 143 D HN 0.271 nan 8.370 nan 0.000 0.489 144 I N 1.810 122.444 120.570 0.107 0.000 2.913 144 I HA 0.225 4.395 4.170 0.000 0.000 0.302 144 I C -1.588 174.564 176.117 0.059 0.000 1.246 144 I CA -0.782 60.551 61.300 0.055 0.000 1.010 144 I CB 2.278 40.152 38.000 -0.210 0.000 1.259 144 I HN 0.092 nan 8.210 nan 0.000 0.434 145 N N 4.953 123.662 118.700 0.015 0.000 2.296 145 N HA 0.472 5.212 4.740 0.000 0.000 0.294 145 N C -1.531 173.967 175.510 -0.020 0.000 1.033 145 N CA -0.311 52.756 53.050 0.030 0.000 0.839 145 N CB 2.981 41.480 38.487 0.021 0.000 1.395 145 N HN 0.305 nan 8.380 nan 0.000 0.479 146 V N 1.413 121.324 119.914 -0.006 0.000 2.581 146 V HA 0.519 4.639 4.120 0.000 0.000 0.303 146 V C -0.700 175.352 176.094 -0.069 0.000 1.041 146 V CA -0.521 61.725 62.300 -0.090 0.000 0.907 146 V CB 1.773 33.526 31.823 -0.118 0.000 0.994 146 V HN 0.553 nan 8.190 nan 0.000 0.442 147 K N 5.189 125.497 120.400 -0.153 0.000 2.471 147 K HA 0.411 4.731 4.320 0.000 0.000 0.252 147 K C -1.896 174.601 176.600 -0.170 0.000 0.938 147 K CA -0.589 55.652 56.287 -0.076 0.000 0.796 147 K CB 1.524 33.995 32.500 -0.049 0.000 1.161 147 K HN 0.731 nan 8.250 nan 0.000 0.425 148 W N 3.292 124.589 121.300 -0.004 0.000 2.417 148 W HA 0.389 5.049 4.660 0.000 0.000 0.317 148 W C -0.068 176.434 176.519 -0.027 0.000 1.121 148 W CA -0.460 56.884 57.345 -0.003 0.000 1.208 148 W CB 1.342 30.813 29.460 0.018 0.000 1.253 148 W HN 0.217 nan 8.180 nan 0.000 0.533 149 K N 3.944 124.466 120.400 0.202 0.000 2.397 149 K HA 0.569 4.889 4.320 0.000 0.000 0.253 149 K C -1.050 175.537 176.600 -0.021 0.000 0.932 149 K CA -0.828 55.489 56.287 0.050 0.000 0.795 149 K CB 2.068 34.552 32.500 -0.028 0.000 1.159 149 K HN 0.337 nan 8.250 nan 0.000 0.424 150 I N 2.755 123.228 120.570 -0.162 0.000 2.382 150 I HA 0.113 4.283 4.170 0.000 0.000 0.286 150 I C -0.467 175.390 176.117 -0.434 0.000 1.002 150 I CA -0.449 60.586 61.300 -0.442 0.000 1.135 150 I CB 1.508 39.188 38.000 -0.534 0.000 1.288 150 I HN 0.657 nan 8.210 nan 0.000 0.448 151 D N 5.550 125.692 120.400 -0.430 0.000 2.708 151 D HA -0.203 4.437 4.640 0.000 0.000 0.236 151 D C 1.177 177.370 176.300 -0.178 0.000 1.146 151 D CA 1.668 55.508 54.000 -0.265 0.000 0.662 151 D CB -0.813 39.862 40.800 -0.209 0.000 1.059 151 D HN 1.149 nan 8.370 nan 0.000 0.428 152 G N -1.612 107.091 108.800 -0.161 0.000 2.234 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 152 G C 0.416 175.264 174.900 -0.086 0.000 0.987 152 G CA 0.547 45.584 45.100 -0.105 0.000 0.625 152 G HN 0.590 nan 8.290 nan 0.000 0.532 153 S N 0.380 116.018 115.700 -0.104 0.000 2.489 153 S HA 0.527 4.997 4.470 0.000 0.000 0.291 153 S C 0.030 174.596 174.600 -0.056 0.000 1.151 153 S CA -0.477 57.678 58.200 -0.075 0.000 1.082 153 S CB 2.120 65.272 63.200 -0.080 0.000 1.019 153 S HN 0.518 nan 8.310 nan 0.000 0.492 154 E N 1.412 121.599 120.200 -0.022 0.000 2.452 154 E HA 0.066 4.416 4.350 0.000 0.000 0.261 154 E C -0.131 176.481 176.600 0.021 0.000 0.987 154 E CA -0.074 56.335 56.400 0.015 0.000 0.926 154 E CB 0.465 30.177 29.700 0.021 0.000 0.934 154 E HN 0.306 nan 8.360 nan 0.000 0.452 155 R N 3.058 123.599 120.500 0.069 0.000 2.480 155 R HA 0.172 4.512 4.340 0.000 0.000 0.306 155 R C -0.170 176.186 176.300 0.093 0.000 0.958 155 R CA -0.042 56.094 56.100 0.059 0.000 0.861 155 R CB 1.087 31.417 30.300 0.050 0.000 1.171 155 R HN 0.688 nan 8.270 nan 0.000 0.445 156 Q N 1.621 121.457 119.800 0.060 0.000 2.471 156 Q HA 0.280 4.620 4.340 0.000 0.000 0.241 156 Q C -0.262 175.764 176.000 0.043 0.000 0.886 156 Q CA -0.132 55.712 55.803 0.068 0.000 0.953 156 Q CB 0.480 29.254 28.738 0.059 0.000 1.108 156 Q HN 0.539 nan 8.270 nan 0.000 0.575 157 N N 0.517 119.232 118.700 0.024 0.000 2.479 157 N HA 0.115 4.855 4.740 0.000 0.000 0.257 157 N C 0.656 176.155 175.510 -0.018 0.000 1.232 157 N CA 1.361 54.417 53.050 0.010 0.000 0.920 157 N CB 0.941 39.434 38.487 0.012 0.000 1.105 157 N HN 0.449 nan 8.380 nan 0.000 0.444 158 G N -0.461 108.324 108.800 -0.025 0.000 2.136 158 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 158 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 158 G C -0.290 174.548 174.900 -0.104 0.000 0.989 158 G CA 0.162 45.227 45.100 -0.059 0.000 0.682 158 G HN 0.449 nan 8.290 nan 0.000 0.522 159 V N 0.387 120.259 119.914 -0.070 0.000 2.472 159 V HA 0.795 4.915 4.120 0.000 0.000 0.290 159 V C 0.026 176.110 176.094 -0.017 0.000 1.037 159 V CA -0.887 61.367 62.300 -0.077 0.000 0.908 159 V CB 1.816 33.645 31.823 0.009 0.000 0.985 159 V HN 0.250 nan 8.190 nan 0.000 0.454 160 L N 4.886 126.092 121.223 -0.029 0.000 2.404 160 L HA 0.598 4.938 4.340 0.000 0.000 0.272 160 L C -0.488 176.351 176.870 -0.052 0.000 0.980 160 L CA -0.115 54.713 54.840 -0.021 0.000 0.836 160 L CB 1.834 43.873 42.059 -0.034 0.000 1.238 160 L HN 0.588 nan 8.230 nan 0.000 0.408 161 N N 1.739 120.373 118.700 -0.110 0.000 2.370 161 N HA 0.648 5.388 4.740 0.000 0.000 0.303 161 N C -1.126 174.058 175.510 -0.543 0.000 1.103 161 N CA -0.434 52.383 53.050 -0.389 0.000 0.848 161 N CB 2.266 40.416 38.487 -0.562 0.000 1.235 161 N HN 0.420 nan 8.380 nan 0.000 0.496 162 S N 0.802 116.105 115.700 -0.661 0.000 2.540 162 S HA 0.650 5.120 4.470 0.000 0.000 0.275 162 S C -1.774 172.583 174.600 -0.406 0.000 1.123 162 S CA -0.719 57.266 58.200 -0.358 0.000 0.907 162 S CB 0.721 63.881 63.200 -0.067 0.000 1.081 162 S HN 0.398 nan 8.310 nan 0.000 0.476 163 W N 3.019 124.397 121.300 0.130 0.000 2.702 163 W HA 0.344 5.004 4.660 -0.000 0.000 0.331 163 W C 0.296 176.885 176.519 0.117 0.000 1.049 163 W CA -0.829 56.603 57.345 0.144 0.000 1.230 163 W CB 1.577 31.119 29.460 0.136 0.000 1.408 163 W HN 0.754 nan 8.180 nan 0.000 0.492 164 T N -1.107 113.631 114.554 0.308 0.000 2.882 164 T HA 0.190 4.540 4.350 0.000 0.000 0.287 164 T C -0.030 174.807 174.700 0.228 0.000 1.014 164 T CA -0.547 61.672 62.100 0.199 0.000 1.049 164 T CB 1.375 70.305 68.868 0.103 0.000 1.001 164 T HN 0.118 nan 8.240 nan 0.000 0.525 165 D N 0.827 121.319 120.400 0.153 0.000 2.360 165 D HA 0.135 4.775 4.640 0.000 0.000 0.242 165 D C 0.429 176.762 176.300 0.056 0.000 1.184 165 D CA -0.174 53.914 54.000 0.146 0.000 0.930 165 D CB 0.304 41.154 40.800 0.084 0.000 1.161 165 D HN 0.699 nan 8.370 nan 0.000 0.447 166 Q N 0.754 120.543 119.800 -0.018 0.000 2.368 166 Q HA -0.104 4.236 4.340 0.000 0.000 0.331 166 Q C -0.627 175.222 176.000 -0.252 0.000 1.086 166 Q CA 0.391 55.946 55.803 -0.415 0.000 1.031 166 Q CB 0.357 28.860 28.738 -0.391 0.000 1.125 166 Q HN 0.318 nan 8.270 nan 0.000 0.389 167 D N 1.024 121.251 120.400 -0.288 0.000 2.382 167 D HA 0.000 4.640 4.640 0.000 0.000 0.245 167 D C 0.946 177.149 176.300 -0.160 0.000 1.120 167 D CA 0.600 54.493 54.000 -0.178 0.000 0.890 167 D CB 0.957 41.658 40.800 -0.165 0.000 1.201 167 D HN 0.588 nan 8.370 nan 0.000 0.433 168 S N 3.224 118.857 115.700 -0.111 0.000 2.382 168 S HA -0.145 4.325 4.470 0.000 0.000 0.228 168 S C 1.031 175.570 174.600 -0.102 0.000 1.027 168 S CA 0.909 59.052 58.200 -0.095 0.000 0.991 168 S CB -0.005 63.158 63.200 -0.062 0.000 0.823 168 S HN 0.547 nan 8.310 nan 0.000 0.469 169 K N 0.504 120.846 120.400 -0.097 0.000 2.619 169 K HA 0.175 4.495 4.320 0.000 0.000 0.201 169 K C -0.533 176.010 176.600 -0.096 0.000 1.090 169 K CA 0.657 56.891 56.287 -0.089 0.000 1.063 169 K CB 0.888 33.350 32.500 -0.063 0.000 0.810 169 K HN 0.588 nan 8.250 nan 0.000 0.506 170 D N -1.937 118.390 120.400 -0.120 0.000 2.453 170 D HA 0.015 4.655 4.640 0.000 0.000 0.256 170 D C 0.144 176.340 176.300 -0.174 0.000 1.152 170 D CA -0.086 53.838 54.000 -0.126 0.000 0.818 170 D CB 0.425 41.166 40.800 -0.098 0.000 1.259 170 D HN -0.131 nan 8.370 nan 0.000 0.531 171 S N -0.669 114.900 115.700 -0.217 0.000 3.490 171 S HA -0.169 4.301 4.470 0.000 0.000 0.301 171 S C 0.529 174.924 174.600 -0.342 0.000 1.233 171 S CA 1.018 59.042 58.200 -0.292 0.000 0.914 171 S CB -2.753 60.275 63.200 -0.286 0.000 1.047 171 S HN 0.878 nan 8.310 nan 0.000 0.602 172 T N -0.999 113.371 114.554 -0.307 0.000 2.912 172 T HA 0.730 5.080 4.350 0.000 0.000 0.280 172 T C -0.234 174.136 174.700 -0.551 0.000 0.989 172 T CA -0.587 61.339 62.100 -0.291 0.000 0.995 172 T CB 0.917 69.703 68.868 -0.135 0.000 1.077 172 T HN 0.194 nan 8.240 nan 0.000 0.531 173 Y N -0.577 119.487 120.300 -0.394 0.000 2.528 173 Y HA 0.660 5.210 4.550 0.000 0.000 0.335 173 Y C 0.639 176.109 175.900 -0.716 0.000 1.093 173 Y CA -0.852 56.924 58.100 -0.541 0.000 1.134 173 Y CB 2.418 40.485 38.460 -0.654 0.000 1.253 173 Y HN 0.749 nan 8.280 nan 0.000 0.478 174 S N 2.288 117.930 115.700 -0.098 0.000 2.632 174 S HA 0.723 5.193 4.470 0.000 0.000 0.289 174 S C -1.347 173.455 174.600 0.337 0.000 1.115 174 S CA -0.918 57.365 58.200 0.140 0.000 0.889 174 S CB 1.994 65.243 63.200 0.081 0.000 1.116 174 S HN 0.659 nan 8.310 nan 0.000 0.486 175 M N 1.795 121.622 119.600 0.378 0.000 2.433 175 M HA 0.576 5.056 4.480 0.000 0.000 0.290 175 M C -1.617 174.775 176.300 0.153 0.000 1.173 175 M CA -0.295 55.110 55.300 0.175 0.000 0.905 175 M CB 2.084 34.787 32.600 0.172 0.000 1.692 175 M HN 0.603 nan 8.290 nan 0.000 0.462 176 S N 2.046 117.759 115.700 0.022 0.000 2.473 176 S HA 0.692 5.162 4.470 0.000 0.000 0.307 176 S C -1.391 173.173 174.600 -0.059 0.000 1.094 176 S CA -0.421 57.848 58.200 0.115 0.000 1.070 176 S CB 1.666 65.001 63.200 0.224 0.000 1.019 176 S HN 0.711 nan 8.310 nan 0.000 0.480 177 S N 2.969 118.681 115.700 0.019 0.000 2.502 177 S HA 0.716 5.186 4.470 0.000 0.000 0.304 177 S C -1.121 173.622 174.600 0.239 0.000 1.097 177 S CA -0.376 57.907 58.200 0.137 0.000 1.045 177 S CB 1.301 64.659 63.200 0.263 0.000 1.019 177 S HN 0.732 nan 8.310 nan 0.000 0.481 178 T N 4.814 119.423 114.554 0.092 0.000 2.847 178 T HA 0.393 4.743 4.350 0.000 0.000 0.291 178 T C -1.071 173.449 174.700 -0.299 0.000 0.998 178 T CA -0.386 61.667 62.100 -0.079 0.000 0.967 178 T CB 0.995 69.808 68.868 -0.093 0.000 0.954 178 T HN 0.505 nan 8.240 nan 0.000 0.441 179 L N 4.383 125.197 121.223 -0.681 0.000 2.257 179 L HA 0.561 4.901 4.340 0.000 0.000 0.290 179 L C -0.214 176.396 176.870 -0.434 0.000 1.044 179 L CA 0.271 54.656 54.840 -0.758 0.000 0.810 179 L CB 0.699 41.950 42.059 -1.347 0.000 1.193 179 L HN 0.546 nan 8.230 nan 0.000 0.425 180 T N 6.695 121.086 114.554 -0.272 0.000 2.758 180 T HA 0.627 4.977 4.350 0.000 0.000 0.285 180 T C -0.170 174.453 174.700 -0.128 0.000 0.981 180 T CA -0.275 61.712 62.100 -0.188 0.000 0.965 180 T CB 0.671 69.458 68.868 -0.136 0.000 0.927 180 T HN 0.441 nan 8.240 nan 0.000 0.448 181 L N 2.117 123.277 121.223 -0.106 0.000 2.301 181 L HA 0.639 4.979 4.340 0.000 0.000 0.264 181 L C 0.971 177.829 176.870 -0.019 0.000 1.016 181 L CA -1.324 53.504 54.840 -0.022 0.000 0.821 181 L CB 1.804 43.905 42.059 0.071 0.000 1.346 181 L HN 0.628 nan 8.230 nan 0.000 0.429 182 T N -2.880 111.686 114.554 0.020 0.000 2.918 182 T HA 0.098 4.448 4.350 0.000 0.000 0.302 182 T C 0.887 175.622 174.700 0.058 0.000 1.045 182 T CA -0.428 61.684 62.100 0.021 0.000 1.114 182 T CB 1.190 70.073 68.868 0.025 0.000 0.965 182 T HN 0.750 nan 8.240 nan 0.000 0.540 183 K N 1.138 121.564 120.400 0.043 0.000 2.044 183 K HA -0.269 4.051 4.320 0.000 0.000 0.210 183 K C 1.779 178.457 176.600 0.129 0.000 1.049 183 K CA 2.304 58.647 56.287 0.094 0.000 0.927 183 K CB -0.537 31.996 32.500 0.054 0.000 0.713 183 K HN 0.795 nan 8.250 nan 0.000 0.443 184 D N 0.280 120.723 120.400 0.072 0.000 2.123 184 D HA -0.213 4.427 4.640 0.000 0.000 0.196 184 D C 1.887 178.214 176.300 0.045 0.000 0.992 184 D CA 1.591 55.619 54.000 0.047 0.000 0.833 184 D CB 0.026 40.841 40.800 0.024 0.000 0.954 184 D HN 0.464 nan 8.370 nan 0.000 0.455 185 E N -1.650 118.594 120.200 0.074 0.000 2.072 185 E HA -0.214 4.136 4.350 0.000 0.000 0.190 185 E C 1.924 178.620 176.600 0.161 0.000 0.982 185 E CA 0.483 56.934 56.400 0.084 0.000 0.803 185 E CB -0.329 29.440 29.700 0.114 0.000 0.755 185 E HN 0.416 nan 8.360 nan 0.000 0.453 186 Y N 1.838 122.194 120.300 0.093 0.000 2.193 186 Y HA -0.211 4.339 4.550 0.000 0.000 0.285 186 Y C 1.517 177.524 175.900 0.178 0.000 1.166 186 Y CA 2.023 60.219 58.100 0.160 0.000 1.181 186 Y CB 0.007 38.482 38.460 0.024 0.000 0.976 186 Y HN 0.095 nan 8.280 nan 0.000 0.520 187 E N -0.610 119.593 120.200 0.004 0.000 2.481 187 E HA -0.050 4.300 4.350 0.000 0.000 0.195 187 E C 1.905 178.420 176.600 -0.141 0.000 1.047 187 E CA 0.067 56.406 56.400 -0.101 0.000 0.867 187 E CB 0.030 29.724 29.700 -0.010 0.000 0.858 187 E HN 0.507 nan 8.360 nan 0.000 0.513 188 R N -0.174 120.190 120.500 -0.226 0.000 2.236 188 R HA 0.043 4.383 4.340 0.000 0.000 0.208 188 R C 0.243 176.233 176.300 -0.515 0.000 1.036 188 R CA 0.633 56.492 56.100 -0.402 0.000 1.001 188 R CB 0.090 30.052 30.300 -0.563 0.000 0.896 188 R HN 0.240 nan 8.270 nan 0.000 0.464 189 H N -2.207 116.820 119.070 -0.072 0.000 2.771 189 H HA 0.253 4.809 4.556 0.000 0.000 0.367 189 H C 0.310 175.538 175.328 -0.166 0.000 1.172 189 H CA -0.879 55.077 56.048 -0.153 0.000 1.186 189 H CB 1.693 31.296 29.762 -0.266 0.000 1.790 189 H HN -0.144 nan 8.280 nan 0.000 0.556 190 N N -0.055 118.599 118.700 -0.076 0.000 2.606 190 N HA -0.016 4.724 4.740 0.000 0.000 0.208 190 N C -0.018 175.403 175.510 -0.149 0.000 1.046 190 N CA 0.288 53.293 53.050 -0.074 0.000 0.891 190 N CB 0.612 39.067 38.487 -0.054 0.000 1.344 190 N HN 0.347 nan 8.380 nan 0.000 0.437 191 S N -0.154 115.356 115.700 -0.316 0.000 2.480 191 S HA 0.423 4.893 4.470 0.000 0.000 0.286 191 S C -1.564 172.630 174.600 -0.677 0.000 1.180 191 S CA -0.457 57.528 58.200 -0.359 0.000 1.075 191 S CB 0.229 63.283 63.200 -0.244 0.000 0.996 191 S HN 0.218 nan 8.310 nan 0.000 0.487 192 Y N 2.038 122.060 120.300 -0.463 0.000 2.406 192 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 192 Y C 0.309 176.060 175.900 -0.249 0.000 0.975 192 Y CA -0.624 57.253 58.100 -0.372 0.000 1.056 192 Y CB 2.578 40.705 38.460 -0.555 0.000 1.210 192 Y HN 0.531 nan 8.280 nan 0.000 0.448 193 T N 2.388 117.003 114.554 0.102 0.000 2.933 193 T HA 0.492 4.842 4.350 0.000 0.000 0.305 193 T C -1.317 173.301 174.700 -0.136 0.000 1.092 193 T CA -0.739 61.351 62.100 -0.015 0.000 1.008 193 T CB 0.949 69.776 68.868 -0.069 0.000 1.102 193 T HN 0.778 nan 8.240 nan 0.000 0.469 194 c N 1.963 120.338 118.600 -0.376 0.000 2.498 194 c HA 0.825 5.395 4.570 0.000 0.000 0.316 194 c C -0.654 173.205 174.090 -0.384 0.000 1.209 194 c CA -0.675 55.245 56.329 -0.682 0.000 1.518 194 c CB 0.713 42.432 42.510 -1.318 0.000 2.147 194 c HN 0.939 nan 8.230 nan 0.000 0.483 195 E N 2.320 122.326 120.200 -0.323 0.000 2.155 195 E HA 0.572 4.922 4.350 0.000 0.000 0.264 195 E C -0.486 176.005 176.600 -0.182 0.000 0.886 195 E CA -0.284 55.998 56.400 -0.196 0.000 0.752 195 E CB 2.020 31.640 29.700 -0.133 0.000 1.133 195 E HN 0.959 nan 8.360 nan 0.000 0.414 196 A N 3.045 125.770 122.820 -0.158 0.000 2.252 196 A HA 0.414 4.734 4.320 0.000 0.000 0.309 196 A C -0.132 177.398 177.584 -0.089 0.000 1.285 196 A CA -0.430 51.518 52.037 -0.148 0.000 0.900 196 A CB 0.500 19.391 19.000 -0.182 0.000 1.157 196 A HN 0.470 nan 8.150 nan 0.000 0.536 197 T N 3.417 117.935 114.554 -0.061 0.000 2.771 197 T HA 0.531 4.881 4.350 0.000 0.000 0.281 197 T C -0.508 174.219 174.700 0.044 0.000 0.982 197 T CA -0.038 62.054 62.100 -0.013 0.000 0.978 197 T CB 0.329 69.186 68.868 -0.017 0.000 0.930 197 T HN 0.734 nan 8.240 nan 0.000 0.447 198 H N 1.769 120.792 119.070 -0.077 0.000 3.046 198 H HA 0.219 4.775 4.556 0.000 0.000 0.363 198 H C 0.667 175.977 175.328 -0.029 0.000 1.203 198 H CA -0.755 55.250 56.048 -0.072 0.000 1.169 198 H CB 1.846 31.548 29.762 -0.100 0.000 1.851 198 H HN 0.657 nan 8.280 nan 0.000 0.546 199 K N 0.677 120.788 120.400 -0.481 0.000 2.280 199 K HA -0.106 4.214 4.320 0.000 0.000 0.202 199 K C 1.189 177.696 176.600 -0.154 0.000 1.047 199 K CA 2.021 58.145 56.287 -0.273 0.000 0.942 199 K CB -0.064 32.273 32.500 -0.272 0.000 0.739 199 K HN 0.504 nan 8.250 nan 0.000 0.457 200 T N -1.708 112.774 114.554 -0.121 0.000 2.746 200 T HA -0.098 4.252 4.350 0.000 0.000 0.267 200 T C 1.205 175.936 174.700 0.051 0.000 1.039 200 T CA 0.939 63.069 62.100 0.051 0.000 1.142 200 T CB -0.122 68.877 68.868 0.218 0.000 0.866 200 T HN 0.192 nan 8.240 nan 0.000 0.444 201 S N 0.626 116.358 115.700 0.053 0.000 2.513 201 S HA 0.473 4.943 4.470 0.000 0.000 0.299 201 S C 1.283 175.891 174.600 0.013 0.000 1.087 201 S CA -0.184 58.036 58.200 0.034 0.000 1.012 201 S CB 1.763 64.988 63.200 0.041 0.000 1.044 201 S HN 0.495 nan 8.310 nan 0.000 0.485 202 T N 1.164 115.721 114.554 0.005 0.000 2.812 202 T HA 0.037 4.387 4.350 0.000 0.000 0.264 202 T C 0.972 175.670 174.700 -0.004 0.000 1.042 202 T CA 0.994 63.092 62.100 -0.003 0.000 1.140 202 T CB -0.636 68.230 68.868 -0.004 0.000 0.870 202 T HN 0.715 nan 8.240 nan 0.000 0.445 203 S N 2.996 118.695 115.700 -0.002 0.000 2.585 203 S HA 0.599 5.069 4.470 0.000 0.000 0.277 203 S C -2.606 171.989 174.600 -0.008 0.000 1.241 203 S CA -1.613 56.582 58.200 -0.007 0.000 1.041 203 S CB 1.171 64.366 63.200 -0.008 0.000 0.987 203 S HN 0.300 nan 8.310 nan 0.000 0.512 204 P HA 0.340 nan 4.420 nan 0.000 0.274 204 P C -0.722 176.559 177.300 -0.032 0.000 1.256 204 P CA -0.644 62.440 63.100 -0.027 0.000 0.795 204 P CB 0.418 32.093 31.700 -0.042 0.000 1.038 205 I N 0.865 121.408 120.570 -0.045 0.000 2.291 205 I HA 0.143 4.313 4.170 0.000 0.000 0.292 205 I C 0.071 176.143 176.117 -0.075 0.000 1.064 205 I CA -0.730 60.540 61.300 -0.051 0.000 1.269 205 I CB 0.869 38.837 38.000 -0.053 0.000 1.418 205 I HN -0.044 nan 8.210 nan 0.000 0.485 206 V N 7.235 127.110 119.914 -0.065 0.000 2.439 206 V HA 0.365 4.485 4.120 0.000 0.000 0.282 206 V C 0.171 176.222 176.094 -0.072 0.000 1.039 206 V CA -0.602 61.650 62.300 -0.079 0.000 0.913 206 V CB 1.432 33.218 31.823 -0.062 0.000 0.983 206 V HN 0.607 nan 8.190 nan 0.000 0.460 207 K N 2.571 122.916 120.400 -0.093 0.000 2.443 207 K HA 0.724 5.044 4.320 0.000 0.000 0.252 207 K C -1.044 175.533 176.600 -0.039 0.000 0.933 207 K CA -0.293 55.956 56.287 -0.063 0.000 0.792 207 K CB 2.116 34.571 32.500 -0.075 0.000 1.185 207 K HN 0.791 nan 8.250 nan 0.000 0.425 208 S N 2.003 117.711 115.700 0.013 0.000 2.627 208 S HA 0.722 5.192 4.470 0.000 0.000 0.283 208 S C -1.449 173.248 174.600 0.163 0.000 1.127 208 S CA -0.798 57.422 58.200 0.032 0.000 0.863 208 S CB 1.130 64.317 63.200 -0.022 0.000 1.121 208 S HN 0.549 nan 8.310 nan 0.000 0.479 209 F N -0.495 119.506 119.950 0.085 0.000 2.668 209 F HA 0.762 5.289 4.527 0.000 0.000 0.309 209 F C -1.514 174.365 175.800 0.131 0.000 1.117 209 F CA -0.995 57.058 58.000 0.089 0.000 0.951 209 F CB 0.897 39.949 39.000 0.087 0.000 1.323 209 F HN 0.329 nan 8.300 nan 0.000 0.451 210 N N 1.808 120.678 118.700 0.285 0.000 2.400 210 N HA 0.389 5.129 4.740 0.000 0.000 0.288 210 N C -0.986 174.732 175.510 0.346 0.000 1.024 210 N CA -0.776 52.382 53.050 0.180 0.000 0.894 210 N CB 1.913 40.458 38.487 0.095 0.000 1.173 210 N HN 0.761 nan 8.380 nan 0.000 0.487 211 R N 1.493 122.166 120.500 0.288 0.000 2.694 211 R HA 0.017 4.357 4.340 0.000 0.000 0.268 211 R C 0.186 176.581 176.300 0.158 0.000 1.061 211 R CA 0.211 56.479 56.100 0.280 0.000 1.133 211 R CB 0.221 30.590 30.300 0.114 0.000 1.020 211 R HN 0.611 nan 8.270 nan 0.000 0.475 212 N N -0.266 118.519 118.700 0.141 0.000 2.282 212 N HA -0.291 4.449 4.740 0.000 0.000 0.222 212 N C -0.621 174.939 175.510 0.083 0.000 0.937 212 N CA 2.121 55.226 53.050 0.091 0.000 2.775 212 N CB -0.907 37.615 38.487 0.058 0.000 0.817 212 N HN 0.771 nan 8.380 nan 0.000 0.463 213 E N 0.635 120.892 120.200 0.096 0.000 2.338 213 E HA 0.402 4.752 4.350 0.000 0.000 0.272 213 E C -0.474 176.179 176.600 0.088 0.000 1.029 213 E CA 0.081 56.529 56.400 0.080 0.000 0.872 213 E CB 0.885 30.631 29.700 0.077 0.000 1.015 213 E HN 0.437 nan 8.360 nan 0.000 0.417 214 C N 0.000 119.337 119.300 0.061 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.051 0.000 1.963 214 C CB 0.000 27.763 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568