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 1yej_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD 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 0.000 176.288 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 I N 1.044 121.608 120.570 -0.010 0.000 2.496 2 I HA 0.212 4.382 4.170 0.000 0.000 0.285 2 I C 0.402 176.531 176.117 0.020 0.000 1.080 2 I CA -0.362 60.939 61.300 0.002 0.000 1.404 2 I CB 0.482 38.513 38.000 0.053 0.000 1.403 2 I HN 0.127 nan 8.210 nan 0.000 0.539 3 V N 7.395 127.323 119.914 0.023 0.000 2.407 3 V HA 0.346 4.467 4.120 0.000 0.000 0.278 3 V C 0.387 176.508 176.094 0.045 0.000 1.037 3 V CA -0.589 61.731 62.300 0.034 0.000 0.900 3 V CB 1.456 33.297 31.823 0.030 0.000 0.983 3 V HN 0.538 nan 8.190 nan 0.000 0.459 4 M N 3.953 123.583 119.600 0.050 0.000 2.149 4 M HA 0.404 4.884 4.480 0.000 0.000 0.342 4 M C -0.199 176.141 176.300 0.065 0.000 1.068 4 M CA -0.160 55.169 55.300 0.049 0.000 0.991 4 M CB 1.225 33.838 32.600 0.022 0.000 1.596 4 M HN 0.511 nan 8.290 nan 0.000 0.439 5 T N 3.927 118.524 114.554 0.071 0.000 2.770 5 T HA 0.483 4.833 4.350 0.000 0.000 0.283 5 T C -0.035 174.721 174.700 0.094 0.000 0.988 5 T CA -0.544 61.603 62.100 0.077 0.000 0.957 5 T CB 1.376 70.285 68.868 0.068 0.000 0.930 5 T HN 0.496 nan 8.240 nan 0.000 0.443 6 Q N 1.828 121.690 119.800 0.103 0.000 2.274 6 Q HA 0.715 5.055 4.340 0.000 0.000 0.260 6 Q C -0.552 175.515 176.000 0.112 0.000 0.974 6 Q CA -0.839 55.044 55.803 0.133 0.000 0.876 6 Q CB 1.934 30.763 28.738 0.153 0.000 1.297 6 Q HN 0.808 nan 8.270 nan 0.000 0.446 7 S N 0.922 116.693 115.700 0.119 0.000 2.533 7 S HA 0.659 5.129 4.470 0.000 0.000 0.271 7 S C -2.870 171.776 174.600 0.078 0.000 1.143 7 S CA -1.276 56.974 58.200 0.083 0.000 0.891 7 S CB 2.097 65.336 63.200 0.065 0.000 1.105 7 S HN 0.347 nan 8.310 nan 0.000 0.468 8 P HA 0.365 nan 4.420 nan 0.000 0.277 8 P C 0.532 177.860 177.300 0.048 0.000 1.271 8 P CA -0.806 62.320 63.100 0.042 0.000 0.795 8 P CB 0.826 32.542 31.700 0.027 0.000 1.101 9 L N -1.124 120.122 121.223 0.039 0.000 2.179 9 L HA 0.049 4.389 4.340 0.000 0.000 0.208 9 L C 0.941 177.831 176.870 0.034 0.000 1.096 9 L CA 1.439 56.301 54.840 0.036 0.000 0.779 9 L CB -0.412 41.663 42.059 0.027 0.000 0.922 9 L HN 0.429 nan 8.230 nan 0.000 0.443 10 T N 0.929 115.502 114.554 0.031 0.000 2.916 10 T HA 0.627 4.977 4.350 0.000 0.000 0.305 10 T C -1.300 173.420 174.700 0.034 0.000 1.119 10 T CA -0.494 61.628 62.100 0.037 0.000 1.008 10 T CB 2.566 71.453 68.868 0.031 0.000 1.129 10 T HN -0.159 nan 8.240 nan 0.000 0.480 11 L N 0.123 121.370 121.223 0.040 0.000 2.464 11 L HA 0.861 5.201 4.340 0.000 0.000 0.266 11 L C -0.233 176.666 176.870 0.049 0.000 0.965 11 L CA -1.126 53.732 54.840 0.030 0.000 0.833 11 L CB 1.151 43.211 42.059 0.002 0.000 1.296 11 L HN 0.574 nan 8.230 nan 0.000 0.405 12 S N 1.725 117.459 115.700 0.056 0.000 2.474 12 S HA 0.903 5.373 4.470 0.000 0.000 0.321 12 S C -0.646 173.986 174.600 0.053 0.000 1.080 12 S CA -0.298 57.952 58.200 0.084 0.000 1.106 12 S CB 0.709 63.986 63.200 0.130 0.000 0.984 12 S HN 0.507 nan 8.310 nan 0.000 0.464 13 V N 4.045 123.980 119.914 0.035 0.000 2.823 13 V HA 0.579 4.700 4.120 0.000 0.000 0.312 13 V C 0.411 176.503 176.094 -0.004 0.000 1.072 13 V CA -0.973 61.331 62.300 0.007 0.000 0.937 13 V CB 2.208 34.022 31.823 -0.015 0.000 1.013 13 V HN 0.929 nan 8.190 nan 0.000 0.430 14 T N 1.406 115.952 114.554 -0.012 0.000 2.909 14 T HA 0.610 4.961 4.350 0.000 0.000 0.289 14 T C 0.032 174.713 174.700 -0.031 0.000 1.005 14 T CA -0.431 61.652 62.100 -0.027 0.000 1.084 14 T CB 0.582 69.436 68.868 -0.023 0.000 0.975 14 T HN 0.409 nan 8.240 nan 0.000 0.509 15 I N 2.766 123.312 120.570 -0.039 0.000 2.775 15 I HA 0.260 4.431 4.170 0.000 0.000 0.290 15 I C 1.691 177.790 176.117 -0.030 0.000 1.203 15 I CA 1.414 62.693 61.300 -0.034 0.000 1.433 15 I CB 0.088 38.065 38.000 -0.039 0.000 1.354 15 I HN 1.165 nan 8.210 nan 0.000 0.579 16 G N 4.029 112.812 108.800 -0.028 0.000 2.234 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 16 G C 0.235 175.118 174.900 -0.027 0.000 0.997 16 G CA -0.479 44.606 45.100 -0.026 0.000 0.623 16 G HN 0.514 nan 8.290 nan 0.000 0.514 17 Q N 1.007 120.789 119.800 -0.029 0.000 2.193 17 Q HA 0.557 4.897 4.340 0.000 0.000 0.246 17 Q C -2.298 173.678 176.000 -0.041 0.000 0.959 17 Q CA -1.727 54.058 55.803 -0.031 0.000 0.904 17 Q CB 1.934 30.656 28.738 -0.025 0.000 1.238 17 Q HN 0.356 nan 8.270 nan 0.000 0.469 18 P HA 0.444 nan 4.420 nan 0.000 0.279 18 P C -1.540 175.717 177.300 -0.072 0.000 1.252 18 P CA -0.402 62.662 63.100 -0.060 0.000 0.811 18 P CB 1.193 32.860 31.700 -0.055 0.000 1.035 19 A N 1.025 123.784 122.820 -0.102 0.000 2.486 19 A HA 0.661 4.981 4.320 0.000 0.000 0.300 19 A C -0.663 176.824 177.584 -0.161 0.000 1.048 19 A CA -0.474 51.488 52.037 -0.124 0.000 0.696 19 A CB 1.271 20.179 19.000 -0.154 0.000 1.278 19 A HN 0.589 nan 8.150 nan 0.000 0.405 20 S N 1.462 117.076 115.700 -0.143 0.000 2.547 20 S HA 0.824 5.294 4.470 0.000 0.000 0.281 20 S C -0.928 173.590 174.600 -0.137 0.000 1.118 20 S CA -0.519 57.585 58.200 -0.159 0.000 0.947 20 S CB 0.915 64.049 63.200 -0.109 0.000 1.053 20 S HN 0.662 nan 8.310 nan 0.000 0.482 21 I N 2.236 122.698 120.570 -0.180 0.000 2.569 21 I HA 0.551 4.721 4.170 0.000 0.000 0.296 21 I C 0.026 176.186 176.117 0.073 0.000 1.028 21 I CA -0.669 60.586 61.300 -0.074 0.000 1.082 21 I CB 2.292 40.207 38.000 -0.142 0.000 1.264 21 I HN 0.748 nan 8.210 nan 0.000 0.429 22 S N 4.462 120.273 115.700 0.185 0.000 2.549 22 S HA 0.627 5.098 4.470 0.000 0.000 0.297 22 S C -1.110 173.703 174.600 0.355 0.000 1.115 22 S CA -0.418 57.936 58.200 0.257 0.000 1.059 22 S CB 1.540 64.824 63.200 0.139 0.000 1.046 22 S HN 0.774 nan 8.310 nan 0.000 0.506 23 c N 5.738 124.558 118.600 0.366 0.000 2.516 23 c HA 0.695 5.265 4.570 0.000 0.000 0.338 23 c C -1.147 173.091 174.090 0.247 0.000 1.132 23 c CA -0.684 55.794 56.329 0.247 0.000 1.310 23 c CB 0.738 43.288 42.510 0.067 0.000 1.898 23 c HN 0.908 nan 8.230 nan 0.000 0.452 24 K N 3.238 123.738 120.400 0.167 0.000 2.259 24 K HA 0.683 5.003 4.320 0.000 0.000 0.252 24 K C -0.312 176.371 176.600 0.138 0.000 0.936 24 K CA 0.025 56.401 56.287 0.149 0.000 0.810 24 K CB 2.290 34.845 32.500 0.092 0.000 1.143 24 K HN 0.922 nan 8.250 nan 0.000 0.427 25 S N -0.185 115.611 115.700 0.161 0.000 2.568 25 S HA 0.221 4.691 4.470 0.000 0.000 0.302 25 S C 1.008 175.664 174.600 0.093 0.000 1.082 25 S CA -0.536 57.743 58.200 0.132 0.000 1.009 25 S CB 1.570 64.880 63.200 0.184 0.000 1.069 25 S HN 0.552 nan 8.310 nan 0.000 0.500 26 S N 1.002 116.740 115.700 0.063 0.000 2.453 26 S HA -0.039 4.432 4.470 0.000 0.000 0.231 26 S C 1.248 175.863 174.600 0.026 0.000 1.005 26 S CA 0.901 59.123 58.200 0.036 0.000 0.949 26 S CB -0.648 62.562 63.200 0.017 0.000 0.774 26 S HN 1.233 nan 8.310 nan 0.000 0.510 27 S N 0.831 116.574 115.700 0.071 0.000 2.560 27 S HA 0.096 4.567 4.470 0.000 0.000 0.281 27 S C 0.963 175.592 174.600 0.050 0.000 1.075 27 S CA 0.061 58.296 58.200 0.059 0.000 1.295 27 S CB -0.700 62.535 63.200 0.058 0.000 1.156 27 S HN 0.564 nan 8.310 nan 0.000 0.627 28 N N 2.205 120.941 118.700 0.060 0.000 2.383 28 N HA 0.299 5.039 4.740 0.000 0.000 0.192 28 N C 1.321 176.844 175.510 0.020 0.000 1.141 28 N CA 0.866 53.945 53.050 0.048 0.000 0.851 28 N CB -0.230 38.301 38.487 0.073 0.000 0.976 28 N HN 0.773 nan 8.380 nan 0.000 0.465 29 G N -0.387 108.419 108.800 0.011 0.000 2.176 29 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 29 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 29 G C -0.197 174.668 174.900 -0.058 0.000 0.979 29 G CA 0.343 45.437 45.100 -0.011 0.000 0.641 29 G HN 0.499 nan 8.290 nan 0.000 0.530 30 K N 0.341 120.670 120.400 -0.119 0.000 2.095 30 K HA 0.613 4.934 4.320 0.000 0.000 0.252 30 K C -0.574 175.799 176.600 -0.378 0.000 0.977 30 K CA -0.278 55.833 56.287 -0.294 0.000 0.900 30 K CB 1.343 33.556 32.500 -0.478 0.000 1.060 30 K HN 0.051 nan 8.250 nan 0.000 0.449 31 T N 2.339 116.654 114.554 -0.399 0.000 2.864 31 T HA 0.232 4.582 4.350 0.000 0.000 0.310 31 T C -0.945 173.525 174.700 -0.384 0.000 1.040 31 T CA -0.568 61.369 62.100 -0.270 0.000 0.977 31 T CB -0.028 68.812 68.868 -0.047 0.000 0.976 31 T HN 0.305 nan 8.240 nan 0.000 0.459 32 Y N 3.486 123.703 120.300 -0.138 0.000 2.667 32 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 32 Y C 0.087 175.824 175.900 -0.271 0.000 1.303 32 Y CA -0.914 57.079 58.100 -0.178 0.000 1.769 32 Y CB -0.156 38.193 38.460 -0.185 0.000 1.804 32 Y HN 0.454 nan 8.280 nan 0.000 0.451 33 L N 3.097 124.179 121.223 -0.235 0.000 2.333 33 L HA 0.563 4.903 4.340 0.000 0.000 0.280 33 L C -1.020 175.684 176.870 -0.276 0.000 1.004 33 L CA -0.295 54.297 54.840 -0.413 0.000 0.820 33 L CB 0.786 42.344 42.059 -0.835 0.000 1.247 33 L HN 0.339 nan 8.230 nan 0.000 0.416 34 N N 3.598 122.119 118.700 -0.299 0.000 2.362 34 N HA 0.458 5.198 4.740 0.000 0.000 0.299 34 N C -1.789 173.592 175.510 -0.216 0.000 1.170 34 N CA -0.346 52.621 53.050 -0.139 0.000 0.825 34 N CB 1.692 40.123 38.487 -0.092 0.000 1.299 34 N HN 0.506 nan 8.380 nan 0.000 0.502 35 W N 1.042 122.362 121.300 0.032 0.000 2.739 35 W HA 0.572 5.232 4.660 0.000 0.000 0.331 35 W C -0.529 176.071 176.519 0.134 0.000 1.049 35 W CA -0.538 56.869 57.345 0.103 0.000 1.234 35 W CB 1.252 30.781 29.460 0.115 0.000 1.404 35 W HN 0.105 nan 8.180 nan 0.000 0.477 36 L N 4.153 125.636 121.223 0.433 0.000 2.341 36 L HA 0.709 5.050 4.340 0.000 0.000 0.267 36 L C -1.011 176.014 176.870 0.258 0.000 1.009 36 L CA -1.490 53.538 54.840 0.313 0.000 0.819 36 L CB 1.613 43.851 42.059 0.299 0.000 1.323 36 L HN 0.203 nan 8.230 nan 0.000 0.425 37 L N 1.878 123.148 121.223 0.079 0.000 2.362 37 L HA 0.473 4.813 4.340 0.000 0.000 0.275 37 L C -0.815 176.017 176.870 -0.065 0.000 0.998 37 L CA 0.004 54.718 54.840 -0.210 0.000 0.820 37 L CB 1.863 43.717 42.059 -0.342 0.000 1.270 37 L HN 0.675 nan 8.230 nan 0.000 0.415 38 Q N 4.731 124.493 119.800 -0.063 0.000 2.381 38 Q HA 0.467 4.807 4.340 0.000 0.000 0.263 38 Q C -0.854 175.123 176.000 -0.038 0.000 1.030 38 Q CA -0.589 55.230 55.803 0.026 0.000 0.772 38 Q CB 0.949 29.789 28.738 0.170 0.000 1.232 38 Q HN 0.702 nan 8.270 nan 0.000 0.476 39 R N 3.448 123.925 120.500 -0.040 0.000 2.582 39 R HA 0.267 4.608 4.340 0.000 0.000 0.271 39 R C -2.280 174.016 176.300 -0.006 0.000 1.078 39 R CA -1.661 54.418 56.100 -0.035 0.000 1.127 39 R CB 0.140 30.424 30.300 -0.027 0.000 1.038 39 R HN 0.471 nan 8.270 nan 0.000 0.500 40 P HA -0.070 nan 4.420 nan 0.000 0.260 40 P C 0.356 177.663 177.300 0.012 0.000 1.185 40 P CA 1.116 64.223 63.100 0.013 0.000 0.763 40 P CB 0.390 32.097 31.700 0.012 0.000 0.776 41 G N 1.412 110.223 108.800 0.019 0.000 2.155 41 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 41 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 41 G C 0.090 174.996 174.900 0.010 0.000 0.983 41 G CA -0.169 44.940 45.100 0.015 0.000 0.676 41 G HN 0.523 nan 8.290 nan 0.000 0.528 42 Q N -0.350 119.456 119.800 0.010 0.000 2.445 42 Q HA 0.667 5.007 4.340 0.000 0.000 0.281 42 Q C 0.173 176.180 176.000 0.011 0.000 1.101 42 Q CA -0.482 55.326 55.803 0.008 0.000 0.833 42 Q CB 1.718 30.459 28.738 0.005 0.000 1.416 42 Q HN 0.228 nan 8.270 nan 0.000 0.451 43 S N 1.612 117.318 115.700 0.009 0.000 2.614 43 S HA 0.427 4.897 4.470 0.000 0.000 0.265 43 S C -2.154 172.458 174.600 0.019 0.000 1.303 43 S CA -0.757 57.448 58.200 0.009 0.000 1.000 43 S CB 0.187 63.392 63.200 0.007 0.000 0.935 43 S HN 0.342 nan 8.310 nan 0.000 0.551 44 P HA 0.386 nan 4.420 nan 0.000 0.272 44 P C -0.820 176.512 177.300 0.053 0.000 1.230 44 P CA -0.348 62.783 63.100 0.052 0.000 0.788 44 P CB 0.433 32.163 31.700 0.050 0.000 0.949 45 K N 0.971 121.412 120.400 0.067 0.000 2.501 45 K HA 0.364 4.684 4.320 0.000 0.000 0.252 45 K C -0.948 175.710 176.600 0.097 0.000 0.934 45 K CA -0.767 55.559 56.287 0.065 0.000 0.797 45 K CB 1.520 34.047 32.500 0.045 0.000 1.270 45 K HN 0.218 nan 8.250 nan 0.000 0.431 46 R N 4.763 125.323 120.500 0.100 0.000 2.389 46 R HA 0.272 4.612 4.340 0.000 0.000 0.295 46 R C 0.070 176.457 176.300 0.144 0.000 1.075 46 R CA 0.019 56.198 56.100 0.133 0.000 1.005 46 R CB 0.377 30.748 30.300 0.117 0.000 0.987 46 R HN 0.793 nan 8.270 nan 0.000 0.452 47 L N 4.319 125.651 121.223 0.182 0.000 2.445 47 L HA 0.312 4.652 4.340 0.000 0.000 0.207 47 L C 0.444 177.400 176.870 0.143 0.000 1.053 47 L CA 0.347 55.283 54.840 0.160 0.000 0.841 47 L CB 0.305 42.476 42.059 0.186 0.000 1.074 47 L HN 0.552 nan 8.230 nan 0.000 0.479 48 I N -0.357 120.326 120.570 0.188 0.000 2.647 48 I HA 0.293 4.463 4.170 0.000 0.000 0.295 48 I C -1.004 175.187 176.117 0.123 0.000 1.078 48 I CA -0.740 60.623 61.300 0.105 0.000 1.048 48 I CB 2.282 40.381 38.000 0.166 0.000 1.239 48 I HN 0.116 nan 8.210 nan 0.000 0.421 49 H N 5.075 124.194 119.070 0.082 0.000 2.865 49 H HA 0.528 5.084 4.556 0.000 0.000 0.372 49 H C -0.105 175.233 175.328 0.017 0.000 1.173 49 H CA -1.139 54.930 56.048 0.035 0.000 1.147 49 H CB 2.055 31.830 29.762 0.022 0.000 1.805 49 H HN 0.651 nan 8.280 nan 0.000 0.553 50 L N 1.294 122.557 121.223 0.067 0.000 3.678 50 L HA -0.385 3.955 4.340 0.000 0.000 0.425 50 L C 0.782 177.624 176.870 -0.047 0.000 1.240 50 L CA 0.575 55.395 54.840 -0.033 0.000 0.876 50 L CB -1.690 40.378 42.059 0.014 0.000 1.766 50 L HN 0.730 nan 8.230 nan 0.000 0.917 51 V N -3.327 116.572 119.914 -0.025 0.000 0.456 51 V HA -0.467 3.653 4.120 0.000 0.000 0.092 51 V C 1.453 177.614 176.094 0.112 0.000 2.503 51 V CA 2.606 64.949 62.300 0.072 0.000 3.694 51 V CB -1.307 30.598 31.823 0.136 0.000 0.970 51 V HN 0.908 nan 8.190 nan 0.000 1.019 52 S N -2.042 113.669 115.700 0.019 0.000 2.787 52 S HA 0.337 4.807 4.470 0.000 0.000 0.255 52 S C 0.084 174.633 174.600 -0.086 0.000 1.051 52 S CA -0.182 58.014 58.200 -0.007 0.000 1.124 52 S CB 0.391 63.596 63.200 0.009 0.000 1.104 52 S HN 0.710 nan 8.310 nan 0.000 0.623 53 K N 1.693 121.974 120.400 -0.199 0.000 2.248 53 K HA 0.438 4.759 4.320 0.000 0.000 0.281 53 K C -1.129 175.206 176.600 -0.442 0.000 1.054 53 K CA -0.664 55.427 56.287 -0.327 0.000 0.903 53 K CB 0.929 33.179 32.500 -0.417 0.000 1.077 53 K HN 0.095 nan 8.250 nan 0.000 0.474 54 L N 3.046 124.155 121.223 -0.190 0.000 2.380 54 L HA 0.076 4.416 4.340 0.000 0.000 0.273 54 L C 0.038 176.921 176.870 0.022 0.000 1.138 54 L CA 0.379 55.171 54.840 -0.079 0.000 0.832 54 L CB 0.561 42.606 42.059 -0.023 0.000 1.124 54 L HN 0.559 nan 8.230 nan 0.000 0.454 55 D N 0.647 121.114 120.400 0.111 0.000 2.344 55 D HA 0.209 4.850 4.640 0.000 0.000 0.244 55 D C -0.190 176.178 176.300 0.114 0.000 1.134 55 D CA 0.006 54.128 54.000 0.203 0.000 0.930 55 D CB 0.700 41.616 40.800 0.193 0.000 1.175 55 D HN 0.539 nan 8.370 nan 0.000 0.437 56 S N 0.588 116.348 115.700 0.100 0.000 2.558 56 S HA 0.335 4.805 4.470 0.000 0.000 0.293 56 S C 1.430 176.060 174.600 0.050 0.000 1.292 56 S CA 0.323 58.560 58.200 0.062 0.000 1.063 56 S CB 0.710 63.939 63.200 0.048 0.000 0.831 56 S HN 0.804 nan 8.310 nan 0.000 0.499 57 G N 1.277 110.100 108.800 0.038 0.000 2.179 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 57 G C 0.080 175.000 174.900 0.033 0.000 0.977 57 G CA 0.083 45.202 45.100 0.031 0.000 0.641 57 G HN 0.752 nan 8.290 nan 0.000 0.533 58 V N 1.976 121.914 119.914 0.039 0.000 2.465 58 V HA 0.466 4.586 4.120 0.000 0.000 0.279 58 V C -1.359 174.750 176.094 0.025 0.000 1.045 58 V CA -1.487 60.836 62.300 0.039 0.000 0.938 58 V CB 1.378 33.232 31.823 0.052 0.000 0.986 58 V HN 0.139 nan 8.190 nan 0.000 0.467 59 P HA 0.102 nan 4.420 nan 0.000 0.265 59 P C -0.008 177.292 177.300 0.000 0.000 1.193 59 P CA -0.171 62.935 63.100 0.009 0.000 0.765 59 P CB 0.351 32.057 31.700 0.009 0.000 0.823 60 D N 1.962 122.359 120.400 -0.006 0.000 2.338 60 D HA -0.073 4.567 4.640 0.000 0.000 0.239 60 D C 1.085 177.370 176.300 -0.025 0.000 1.095 60 D CA 0.419 54.410 54.000 -0.015 0.000 0.888 60 D CB -0.325 40.467 40.800 -0.013 0.000 0.899 60 D HN 0.264 nan 8.370 nan 0.000 0.525 61 R N -0.073 120.413 120.500 -0.024 0.000 2.189 61 R HA 0.092 4.433 4.340 0.000 0.000 0.218 61 R C 0.378 176.645 176.300 -0.055 0.000 1.074 61 R CA 0.355 56.434 56.100 -0.035 0.000 0.991 61 R CB 0.166 30.448 30.300 -0.029 0.000 0.883 61 R HN 0.246 nan 8.270 nan 0.000 0.457 62 I N 1.833 122.372 120.570 -0.052 0.000 2.365 62 I HA 0.127 4.297 4.170 0.000 0.000 0.291 62 I C 0.570 176.635 176.117 -0.087 0.000 1.004 62 I CA 0.051 61.302 61.300 -0.082 0.000 1.311 62 I CB 1.127 39.096 38.000 -0.052 0.000 1.401 62 I HN 0.035 nan 8.210 nan 0.000 0.491 63 T N 1.749 116.229 114.554 -0.124 0.000 2.896 63 T HA 0.832 5.182 4.350 0.000 0.000 0.297 63 T C -0.331 174.282 174.700 -0.144 0.000 1.108 63 T CA -0.831 61.207 62.100 -0.103 0.000 1.004 63 T CB 2.293 71.115 68.868 -0.077 0.000 1.159 63 T HN 0.817 nan 8.240 nan 0.000 0.499 64 G N 0.237 108.986 108.800 -0.084 0.000 2.563 64 G HA2 0.734 4.694 3.960 0.000 0.000 0.302 64 G HA3 0.734 4.694 3.960 0.000 0.000 0.302 64 G C -0.809 174.121 174.900 0.050 0.000 1.301 64 G CA -0.479 44.593 45.100 -0.045 0.000 0.965 64 G HN 1.465 nan 8.290 nan 0.000 0.480 65 S N -0.854 114.922 115.700 0.127 0.000 2.672 65 S HA 0.966 5.436 4.470 0.000 0.000 0.271 65 S C -0.038 174.695 174.600 0.221 0.000 1.171 65 S CA 0.095 58.374 58.200 0.133 0.000 0.817 65 S CB 1.588 64.816 63.200 0.048 0.000 1.150 65 S HN 2.666 nan 8.310 nan 0.000 0.478 66 G N -0.191 108.675 108.800 0.111 0.000 2.371 66 G HA2 0.483 4.443 3.960 0.000 0.000 0.663 66 G HA3 0.483 4.443 3.960 0.000 0.000 0.663 66 G C -0.573 174.251 174.900 -0.128 0.000 1.311 66 G CA 0.324 45.377 45.100 -0.079 0.000 0.985 66 G HN 2.504 nan 8.290 nan 0.000 0.566 67 S N -1.682 113.685 115.700 -0.555 0.000 2.611 67 S HA 0.881 5.351 4.470 0.000 0.000 0.270 67 S C 1.159 175.517 174.600 -0.403 0.000 1.131 67 S CA 0.749 58.797 58.200 -0.253 0.000 0.826 67 S CB 1.087 64.255 63.200 -0.053 0.000 1.095 67 S HN 3.170 nan 8.310 nan 0.000 0.461 68 G N 1.612 110.383 108.800 -0.048 0.000 2.675 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.312 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.312 68 G C 0.869 175.802 174.900 0.055 0.000 1.186 68 G CA 1.614 46.715 45.100 0.001 0.000 0.965 68 G HN 2.361 nan 8.290 nan 0.000 0.548 69 T N -1.883 112.624 114.554 -0.078 0.000 3.040 69 T HA 0.515 4.866 4.350 0.000 0.000 0.266 69 T C -0.040 174.596 174.700 -0.107 0.000 1.005 69 T CA 1.022 63.146 62.100 0.040 0.000 0.906 69 T CB 0.611 69.507 68.868 0.046 0.000 1.082 69 T HN 0.461 nan 8.240 nan 0.000 0.531 70 D N 0.679 120.757 120.400 -0.537 0.000 2.492 70 D HA 0.628 5.268 4.640 0.000 0.000 0.248 70 D C -1.288 174.495 176.300 -0.862 0.000 1.101 70 D CA -0.321 53.405 54.000 -0.456 0.000 0.840 70 D CB 1.214 41.871 40.800 -0.238 0.000 1.209 70 D HN 0.216 nan 8.370 nan 0.000 0.524 71 F N 0.401 120.424 119.950 0.121 0.000 2.588 71 F HA 0.682 5.209 4.527 0.000 0.000 0.314 71 F C 0.175 176.154 175.800 0.299 0.000 1.069 71 F CA -0.743 57.379 58.000 0.202 0.000 0.931 71 F CB 2.455 41.587 39.000 0.220 0.000 1.260 71 F HN -0.011 nan 8.300 nan 0.000 0.465 72 T N 2.482 117.302 114.554 0.443 0.000 2.933 72 T HA 0.555 4.905 4.350 0.000 0.000 0.305 72 T C -1.692 172.973 174.700 -0.059 0.000 1.092 72 T CA -0.508 61.721 62.100 0.215 0.000 1.008 72 T CB 1.989 70.894 68.868 0.061 0.000 1.102 72 T HN 0.552 nan 8.240 nan 0.000 0.469 73 L N 2.939 123.856 121.223 -0.510 0.000 2.322 73 L HA 0.701 5.041 4.340 0.000 0.000 0.281 73 L C -0.897 175.675 176.870 -0.497 0.000 1.014 73 L CA -0.281 54.032 54.840 -0.878 0.000 0.815 73 L CB 0.844 41.843 42.059 -1.767 0.000 1.247 73 L HN 0.489 nan 8.230 nan 0.000 0.421 74 K N 6.229 126.415 120.400 -0.357 0.000 2.397 74 K HA 0.570 4.890 4.320 0.000 0.000 0.253 74 K C -1.356 175.109 176.600 -0.224 0.000 0.932 74 K CA -0.527 55.610 56.287 -0.249 0.000 0.795 74 K CB 2.316 34.720 32.500 -0.160 0.000 1.159 74 K HN 0.527 nan 8.250 nan 0.000 0.424 75 I N 2.521 122.966 120.570 -0.207 0.000 2.355 75 I HA 0.029 4.199 4.170 0.000 0.000 0.288 75 I C 1.376 177.426 176.117 -0.112 0.000 0.999 75 I CA -0.276 60.928 61.300 -0.159 0.000 1.163 75 I CB 1.756 39.651 38.000 -0.176 0.000 1.316 75 I HN 0.762 nan 8.210 nan 0.000 0.454 76 S N 5.525 121.174 115.700 -0.085 0.000 2.402 76 S HA -0.097 4.373 4.470 0.000 0.000 0.229 76 S C 0.988 175.556 174.600 -0.054 0.000 1.021 76 S CA 0.574 58.735 58.200 -0.064 0.000 0.974 76 S CB 0.031 63.200 63.200 -0.052 0.000 0.800 76 S HN 0.751 nan 8.310 nan 0.000 0.484 77 R N 0.458 120.928 120.500 -0.050 0.000 2.549 77 R HA 0.470 4.810 4.340 0.000 0.000 0.291 77 R C -1.900 174.377 176.300 -0.038 0.000 1.164 77 R CA -0.465 55.611 56.100 -0.040 0.000 0.973 77 R CB 1.575 31.857 30.300 -0.031 0.000 1.210 77 R HN 0.114 nan 8.270 nan 0.000 0.422 78 V N 4.438 124.328 119.914 -0.040 0.000 2.637 78 V HA 0.176 4.296 4.120 0.000 0.000 0.296 78 V C 0.205 176.286 176.094 -0.022 0.000 1.046 78 V CA 0.243 62.523 62.300 -0.032 0.000 1.066 78 V CB 1.215 33.017 31.823 -0.035 0.000 0.968 78 V HN 0.723 nan 8.190 nan 0.000 0.483 79 E N 2.615 122.808 120.200 -0.011 0.000 2.299 79 E HA 0.525 4.876 4.350 0.000 0.000 0.265 79 E C 0.934 177.531 176.600 -0.005 0.000 0.911 79 E CA -0.354 56.040 56.400 -0.010 0.000 0.789 79 E CB 2.033 31.730 29.700 -0.005 0.000 1.246 79 E HN 0.553 nan 8.360 nan 0.000 0.427 80 A N 1.649 124.460 122.820 -0.015 0.000 1.958 80 A HA -0.246 4.075 4.320 0.000 0.000 0.221 80 A C 1.942 179.523 177.584 -0.005 0.000 1.178 80 A CA 2.525 54.550 52.037 -0.019 0.000 0.642 80 A CB -0.678 18.304 19.000 -0.031 0.000 0.816 80 A HN 0.619 nan 8.150 nan 0.000 0.453 81 A N -0.553 122.269 122.820 0.003 0.000 2.216 81 A HA -0.060 4.261 4.320 0.000 0.000 0.214 81 A C 1.291 178.897 177.584 0.037 0.000 1.160 81 A CA 1.465 53.509 52.037 0.012 0.000 0.725 81 A CB -0.401 18.605 19.000 0.010 0.000 0.784 81 A HN 0.477 nan 8.150 nan 0.000 0.472 82 D N -0.745 119.691 120.400 0.060 0.000 2.355 82 D HA 0.058 4.698 4.640 0.000 0.000 0.218 82 D C 0.668 177.070 176.300 0.169 0.000 1.004 82 D CA -0.063 54.022 54.000 0.141 0.000 0.880 82 D CB -0.255 40.623 40.800 0.131 0.000 0.911 82 D HN 0.457 nan 8.370 nan 0.000 0.528 83 L N 0.813 122.086 121.223 0.083 0.000 2.540 83 L HA 0.373 4.713 4.340 0.000 0.000 0.276 83 L C 0.597 177.488 176.870 0.036 0.000 1.212 83 L CA 0.956 55.838 54.840 0.070 0.000 0.893 83 L CB 0.152 42.223 42.059 0.020 0.000 1.138 83 L HN 0.170 nan 8.230 nan 0.000 0.491 84 G N 3.014 111.841 108.800 0.045 0.000 2.352 84 G HA2 0.289 4.250 3.960 0.000 0.000 0.283 84 G HA3 0.289 4.250 3.960 0.000 0.000 0.283 84 G C -1.821 173.043 174.900 -0.061 0.000 1.308 84 G CA -0.413 44.661 45.100 -0.045 0.000 0.892 84 G HN 0.631 nan 8.290 nan 0.000 0.504 85 V N 0.629 120.445 119.914 -0.164 0.000 2.459 85 V HA 0.611 4.731 4.120 0.000 0.000 0.295 85 V C -0.971 174.882 176.094 -0.402 0.000 1.029 85 V CA -0.629 61.542 62.300 -0.215 0.000 0.874 85 V CB 1.120 32.791 31.823 -0.254 0.000 0.985 85 V HN 0.576 nan 8.190 nan 0.000 0.438 86 Y N 3.991 124.177 120.300 -0.189 0.000 2.330 86 Y HA 0.657 5.207 4.550 0.000 0.000 0.336 86 Y C -0.434 175.426 175.900 -0.067 0.000 1.036 86 Y CA -0.511 57.589 58.100 0.000 0.000 1.125 86 Y CB 1.383 39.910 38.460 0.112 0.000 1.194 86 Y HN 0.532 nan 8.280 nan 0.000 0.469 87 Y N 1.342 121.880 120.300 0.396 0.000 2.462 87 Y HA 0.538 5.089 4.550 0.000 0.000 0.346 87 Y C -0.199 175.769 175.900 0.113 0.000 0.976 87 Y CA -1.499 56.762 58.100 0.269 0.000 1.044 87 Y CB 1.456 40.066 38.460 0.251 0.000 1.230 87 Y HN 0.709 nan 8.280 nan 0.000 0.455 88 c N 1.481 120.023 118.600 -0.096 0.000 2.358 88 c HA 0.919 5.489 4.570 0.000 0.000 0.342 88 c C -0.335 173.550 174.090 -0.341 0.000 1.234 88 c CA -1.153 54.752 56.329 -0.706 0.000 1.969 88 c CB 0.721 42.453 42.510 -1.297 0.000 2.346 88 c HN 0.752 nan 8.230 nan 0.000 0.525 89 V N 4.385 124.034 119.914 -0.442 0.000 2.668 89 V HA 0.641 4.761 4.120 0.000 0.000 0.304 89 V C -0.906 174.915 176.094 -0.456 0.000 1.071 89 V CA -0.040 61.948 62.300 -0.520 0.000 0.894 89 V CB 2.058 33.323 31.823 -0.930 0.000 1.008 89 V HN 1.187 nan 8.190 nan 0.000 0.425 90 Q N 4.989 124.575 119.800 -0.357 0.000 2.230 90 Q HA 0.749 5.089 4.340 0.000 0.000 0.253 90 Q C 0.272 176.144 176.000 -0.213 0.000 0.919 90 Q CA 0.202 55.851 55.803 -0.257 0.000 0.908 90 Q CB 1.824 30.475 28.738 -0.144 0.000 1.245 90 Q HN 0.790 nan 8.270 nan 0.000 0.437 91 G N 1.148 109.816 108.800 -0.220 0.000 3.596 91 G HA2 0.068 4.028 3.960 0.000 0.000 0.274 91 G HA3 0.068 4.028 3.960 0.000 0.000 0.274 91 G C 0.399 175.221 174.900 -0.129 0.000 1.007 91 G CA 0.035 44.931 45.100 -0.340 0.000 0.825 91 G HN 0.653 nan 8.290 nan 0.000 0.508 92 T N 0.690 115.209 114.554 -0.059 0.000 2.857 92 T HA 0.046 4.396 4.350 0.000 0.000 0.266 92 T C 0.597 175.147 174.700 -0.250 0.000 1.048 92 T CA 0.697 62.713 62.100 -0.141 0.000 1.139 92 T CB -0.088 68.595 68.868 -0.308 0.000 0.874 92 T HN 0.296 nan 8.240 nan 0.000 0.455 93 H N -0.852 118.306 119.070 0.147 0.000 2.524 93 H HA 0.395 4.951 4.556 0.000 0.000 0.353 93 H C -1.233 174.198 175.328 0.173 0.000 1.136 93 H CA -1.237 54.899 56.048 0.147 0.000 1.193 93 H CB 1.132 30.949 29.762 0.092 0.000 1.558 93 H HN 0.120 nan 8.280 nan 0.000 0.515 94 F N 4.745 124.765 119.950 0.117 0.000 2.404 94 F HA 0.317 4.844 4.527 0.000 0.000 0.345 94 F C -1.813 173.957 175.800 -0.050 0.000 1.110 94 F CA -1.525 56.438 58.000 -0.063 0.000 1.130 94 F CB 1.029 39.962 39.000 -0.111 0.000 1.129 94 F HN 0.368 nan 8.300 nan 0.000 0.500 95 P HA 0.181 nan 4.420 nan 0.000 0.279 95 P C -1.510 175.474 177.300 -0.527 0.000 1.252 95 P CA -0.360 62.053 63.100 -1.145 0.000 0.811 95 P CB 0.664 31.854 31.700 -0.851 0.000 1.035 96 Y N 0.306 120.347 120.300 -0.431 0.000 2.610 96 Y HA 0.294 4.844 4.550 0.000 0.000 0.332 96 Y C 1.493 177.261 175.900 -0.220 0.000 1.201 96 Y CA -0.161 57.770 58.100 -0.282 0.000 1.465 96 Y CB -0.557 37.724 38.460 -0.298 0.000 1.283 96 Y HN 0.322 nan 8.280 nan 0.000 0.563 97 T N 0.451 114.974 114.554 -0.052 0.000 2.893 97 T HA 0.755 5.105 4.350 0.000 0.000 0.293 97 T C -0.935 173.706 174.700 -0.098 0.000 1.027 97 T CA -0.932 61.169 62.100 0.002 0.000 0.988 97 T CB 1.156 70.039 68.868 0.026 0.000 1.043 97 T HN 0.197 nan 8.240 nan 0.000 0.461 98 F N 0.747 120.673 119.950 -0.040 0.000 2.440 98 F HA 0.717 5.244 4.527 0.000 0.000 0.328 98 F C 1.298 177.102 175.800 0.007 0.000 1.070 98 F CA -0.424 57.551 58.000 -0.041 0.000 1.011 98 F CB 1.299 40.248 39.000 -0.086 0.000 1.226 98 F HN 0.994 nan 8.300 nan 0.000 0.491 99 G N -0.101 108.844 108.800 0.242 0.000 2.580 99 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 99 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 99 G C 0.925 176.000 174.900 0.293 0.000 1.212 99 G CA -0.308 44.907 45.100 0.191 0.000 0.939 99 G HN 0.902 nan 8.290 nan 0.000 0.513 100 G N -1.524 107.404 108.800 0.213 0.000 2.572 100 G HA2 0.463 4.423 3.960 0.000 0.000 0.216 100 G HA3 0.463 4.423 3.960 0.000 0.000 0.216 100 G C 0.966 176.003 174.900 0.228 0.000 1.133 100 G CA 0.996 46.223 45.100 0.212 0.000 0.791 100 G HN 1.972 nan 8.290 nan 0.000 0.538 101 G N -2.072 106.815 108.800 0.145 0.000 2.629 101 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 101 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 101 G C -0.687 174.174 174.900 -0.065 0.000 1.232 101 G CA -0.375 44.603 45.100 -0.203 0.000 0.803 101 G HN 0.646 nan 8.290 nan 0.000 0.638 102 T N 1.255 115.770 114.554 -0.066 0.000 2.937 102 T HA 0.510 4.860 4.350 0.000 0.000 0.297 102 T C -0.008 174.729 174.700 0.062 0.000 0.991 102 T CA -0.628 61.498 62.100 0.044 0.000 0.990 102 T CB 1.655 70.590 68.868 0.111 0.000 0.991 102 T HN 0.716 nan 8.240 nan 0.000 0.440 103 K N 3.349 123.778 120.400 0.048 0.000 2.248 103 K HA 0.481 4.801 4.320 0.000 0.000 0.281 103 K C -0.750 175.914 176.600 0.106 0.000 1.054 103 K CA -0.794 55.536 56.287 0.072 0.000 0.903 103 K CB 0.522 33.053 32.500 0.051 0.000 1.077 103 K HN 0.329 nan 8.250 nan 0.000 0.474 104 L N 4.465 125.784 121.223 0.160 0.000 2.264 104 L HA 0.319 4.659 4.340 0.000 0.000 0.289 104 L C -0.676 176.265 176.870 0.118 0.000 1.044 104 L CA 0.180 55.101 54.840 0.135 0.000 0.807 104 L CB 1.142 43.313 42.059 0.188 0.000 1.192 104 L HN 0.731 nan 8.230 nan 0.000 0.425 105 E N 5.153 125.416 120.200 0.105 0.000 2.183 105 E HA 0.345 4.696 4.350 0.000 0.000 0.271 105 E C -1.075 175.581 176.600 0.093 0.000 0.919 105 E CA -0.929 55.547 56.400 0.126 0.000 0.781 105 E CB 1.310 31.128 29.700 0.195 0.000 1.140 105 E HN 0.537 nan 8.360 nan 0.000 0.402 106 I N 4.829 125.430 120.570 0.052 0.000 2.379 106 I HA 0.086 4.256 4.170 0.000 0.000 0.290 106 I C 0.124 176.213 176.117 -0.046 0.000 1.063 106 I CA -0.491 60.801 61.300 -0.012 0.000 1.351 106 I CB 0.250 38.212 38.000 -0.064 0.000 1.410 106 I HN 0.555 nan 8.210 nan 0.000 0.505 107 L N 9.300 130.504 121.223 -0.031 0.000 2.313 107 L HA 0.332 4.673 4.340 0.000 0.000 0.282 107 L C 0.265 176.995 176.870 -0.233 0.000 1.092 107 L CA 0.216 55.028 54.840 -0.047 0.000 0.831 107 L CB 0.132 42.224 42.059 0.055 0.000 1.159 107 L HN 0.726 nan 8.230 nan 0.000 0.442 108 R N 4.422 124.575 120.500 -0.579 0.000 2.987 108 R HA 0.948 5.289 4.340 0.000 0.000 0.248 108 R C -0.842 175.292 176.300 -0.276 0.000 1.264 108 R CA -0.479 55.351 56.100 -0.449 0.000 1.026 108 R CB 0.274 30.277 30.300 -0.496 0.000 1.286 108 R HN 0.571 nan 8.270 nan 0.000 0.483 109 A N 0.734 123.489 122.820 -0.108 0.000 2.407 109 A HA 0.246 4.566 4.320 0.000 0.000 0.248 109 A C -0.640 177.049 177.584 0.176 0.000 1.082 109 A CA -0.344 51.719 52.037 0.044 0.000 0.785 109 A CB -0.229 18.790 19.000 0.031 0.000 1.020 109 A HN 0.683 nan 8.150 nan 0.000 0.489 110 D N 0.470 121.022 120.400 0.253 0.000 2.472 110 D HA 0.390 5.030 4.640 0.000 0.000 0.237 110 D C 0.122 176.593 176.300 0.285 0.000 1.141 110 D CA 1.492 55.692 54.000 0.334 0.000 0.875 110 D CB 0.725 41.653 40.800 0.213 0.000 1.192 110 D HN 0.727 nan 8.370 nan 0.000 0.450 111 A N 1.071 124.111 122.820 0.368 0.000 2.381 111 A HA 0.655 4.975 4.320 0.000 0.000 0.299 111 A C -0.365 177.402 177.584 0.304 0.000 1.049 111 A CA -0.725 51.479 52.037 0.278 0.000 0.715 111 A CB 1.384 20.530 19.000 0.243 0.000 1.222 111 A HN 0.544 nan 8.150 nan 0.000 0.428 112 A N 3.791 126.737 122.820 0.211 0.000 2.401 112 A HA 0.672 4.992 4.320 0.000 0.000 0.259 112 A C -2.439 175.212 177.584 0.112 0.000 1.103 112 A CA -1.181 50.951 52.037 0.158 0.000 0.789 112 A CB -0.478 18.593 19.000 0.119 0.000 1.035 112 A HN 0.552 nan 8.150 nan 0.000 0.491 113 P HA 0.208 nan 4.420 nan 0.000 0.269 113 P C -0.360 176.981 177.300 0.068 0.000 1.209 113 P CA 0.278 63.421 63.100 0.072 0.000 0.776 113 P CB 0.598 32.214 31.700 -0.140 0.000 0.876 114 T N 2.350 116.969 114.554 0.107 0.000 2.756 114 T HA 0.354 4.704 4.350 0.000 0.000 0.290 114 T C -0.200 174.557 174.700 0.095 0.000 0.985 114 T CA -0.346 61.804 62.100 0.083 0.000 0.955 114 T CB 0.287 69.207 68.868 0.086 0.000 0.930 114 T HN 0.001 nan 8.240 nan 0.000 0.451 115 V N 3.543 123.491 119.914 0.057 0.000 2.435 115 V HA 0.590 4.710 4.120 0.000 0.000 0.290 115 V C 0.087 176.210 176.094 0.048 0.000 1.030 115 V CA -0.640 61.691 62.300 0.052 0.000 0.881 115 V CB 1.836 33.648 31.823 -0.019 0.000 0.983 115 V HN 0.896 nan 8.190 nan 0.000 0.445 116 S N 4.742 120.499 115.700 0.096 0.000 2.521 116 S HA 0.713 5.183 4.470 0.000 0.000 0.295 116 S C -0.664 173.867 174.600 -0.116 0.000 1.098 116 S CA -0.429 57.767 58.200 -0.006 0.000 0.999 116 S CB 1.898 65.207 63.200 0.182 0.000 1.034 116 S HN 0.673 nan 8.310 nan 0.000 0.483 117 I N 2.726 123.084 120.570 -0.354 0.000 2.509 117 I HA 0.634 4.804 4.170 0.000 0.000 0.293 117 I C -1.942 173.840 176.117 -0.560 0.000 1.020 117 I CA -1.039 60.134 61.300 -0.212 0.000 1.088 117 I CB 0.963 39.002 38.000 0.066 0.000 1.267 117 I HN 0.552 nan 8.210 nan 0.000 0.430 118 F N 7.144 127.090 119.950 -0.008 0.000 2.539 118 F HA 0.568 5.096 4.527 0.000 0.000 0.318 118 F C -2.372 173.297 175.800 -0.219 0.000 1.135 118 F CA -2.115 55.806 58.000 -0.131 0.000 0.915 118 F CB 1.373 40.312 39.000 -0.101 0.000 1.176 118 F HN 0.244 nan 8.300 nan 0.000 0.440 119 P HA 0.277 nan 4.420 nan 0.000 0.277 119 P C -2.602 174.551 177.300 -0.244 0.000 1.271 119 P CA -1.329 61.503 63.100 -0.446 0.000 0.795 119 P CB 0.189 31.437 31.700 -0.753 0.000 1.101 120 P HA 0.046 nan 4.420 nan 0.000 0.269 120 P C -0.242 176.940 177.300 -0.197 0.000 1.209 120 P CA 0.174 63.079 63.100 -0.325 0.000 0.776 120 P CB 0.128 31.495 31.700 -0.556 0.000 0.876 121 S N 0.809 116.423 115.700 -0.144 0.000 2.603 121 S HA 0.129 4.600 4.470 0.000 0.000 0.268 121 S C 1.220 175.770 174.600 -0.083 0.000 1.317 121 S CA -0.316 57.829 58.200 -0.093 0.000 1.012 121 S CB 0.507 63.661 63.200 -0.076 0.000 0.926 121 S HN 0.332 nan 8.310 nan 0.000 0.539 122 S N 1.605 117.273 115.700 -0.052 0.000 2.370 122 S HA -0.144 4.327 4.470 0.000 0.000 0.226 122 S C 1.721 176.297 174.600 -0.039 0.000 1.033 122 S CA 1.703 59.881 58.200 -0.036 0.000 1.011 122 S CB -0.626 62.562 63.200 -0.020 0.000 0.852 122 S HN 0.846 nan 8.310 nan 0.000 0.457 123 E N 1.458 121.633 120.200 -0.041 0.000 2.070 123 E HA -0.224 4.126 4.350 0.000 0.000 0.197 123 E C 2.184 178.756 176.600 -0.047 0.000 1.004 123 E CA 1.365 57.742 56.400 -0.038 0.000 0.805 123 E CB -0.280 29.398 29.700 -0.038 0.000 0.744 123 E HN 0.560 nan 8.360 nan 0.000 0.451 124 Q N 0.243 120.003 119.800 -0.066 0.000 2.050 124 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 124 Q C 2.172 178.128 176.000 -0.074 0.000 0.980 124 Q CA 1.175 56.932 55.803 -0.078 0.000 0.840 124 Q CB -0.109 28.564 28.738 -0.108 0.000 0.898 124 Q HN 0.300 nan 8.270 nan 0.000 0.424 125 L N 0.010 121.185 121.223 -0.079 0.000 2.079 125 L HA -0.207 4.133 4.340 0.000 0.000 0.210 125 L C 2.462 179.315 176.870 -0.027 0.000 1.081 125 L CA 1.478 56.284 54.840 -0.056 0.000 0.752 125 L CB -0.591 41.445 42.059 -0.039 0.000 0.896 125 L HN 0.266 nan 8.230 nan 0.000 0.433 126 T N -1.022 113.517 114.554 -0.026 0.000 2.759 126 T HA -0.162 4.188 4.350 0.000 0.000 0.269 126 T C 1.857 176.546 174.700 -0.017 0.000 1.042 126 T CA 1.721 63.811 62.100 -0.017 0.000 1.140 126 T CB -0.128 68.730 68.868 -0.017 0.000 0.864 126 T HN 0.326 nan 8.240 nan 0.000 0.455 127 S N -0.095 115.590 115.700 -0.025 0.000 2.603 127 S HA 0.349 4.819 4.470 0.000 0.000 0.220 127 S C 1.718 176.304 174.600 -0.022 0.000 0.967 127 S CA 0.448 58.634 58.200 -0.024 0.000 0.920 127 S CB 0.047 63.229 63.200 -0.030 0.000 0.773 127 S HN 0.745 nan 8.310 nan 0.000 0.529 128 G N 0.858 109.645 108.800 -0.021 0.000 2.141 128 G HA2 -0.126 3.834 3.960 0.000 0.000 0.242 128 G HA3 -0.126 3.834 3.960 0.000 0.000 0.242 128 G C 0.165 175.052 174.900 -0.022 0.000 0.982 128 G CA -0.251 44.840 45.100 -0.014 0.000 0.662 128 G HN 0.867 nan 8.290 nan 0.000 0.527 129 G N -1.153 107.621 108.800 -0.043 0.000 2.511 129 G HA2 0.935 4.895 3.960 0.000 0.000 0.318 129 G HA3 0.935 4.895 3.960 0.000 0.000 0.318 129 G C -0.493 174.340 174.900 -0.112 0.000 1.210 129 G CA -0.134 44.928 45.100 -0.063 0.000 0.969 129 G HN 1.696 nan 8.290 nan 0.000 0.484 130 A N 0.447 123.178 122.820 -0.148 0.000 2.476 130 A HA 0.722 5.042 4.320 0.000 0.000 0.280 130 A C -0.458 176.955 177.584 -0.284 0.000 1.081 130 A CA -0.440 51.422 52.037 -0.292 0.000 0.753 130 A CB 1.304 20.076 19.000 -0.381 0.000 1.248 130 A HN 0.764 nan 8.150 nan 0.000 0.424 131 S N 0.829 116.355 115.700 -0.290 0.000 2.473 131 S HA 0.645 5.115 4.470 0.000 0.000 0.307 131 S C -0.336 174.103 174.600 -0.269 0.000 1.094 131 S CA -0.506 57.543 58.200 -0.252 0.000 1.070 131 S CB 1.608 64.698 63.200 -0.185 0.000 1.019 131 S HN 0.700 nan 8.310 nan 0.000 0.480 132 V N 3.720 123.465 119.914 -0.281 0.000 2.384 132 V HA 0.508 4.629 4.120 0.000 0.000 0.287 132 V C -0.327 175.719 176.094 -0.079 0.000 1.020 132 V CA -0.650 61.558 62.300 -0.153 0.000 0.850 132 V CB 1.434 33.174 31.823 -0.138 0.000 0.987 132 V HN 0.659 nan 8.190 nan 0.000 0.436 133 V N 3.728 123.699 119.914 0.095 0.000 2.513 133 V HA 0.492 4.612 4.120 0.000 0.000 0.299 133 V C -0.262 175.943 176.094 0.185 0.000 1.035 133 V CA -0.475 61.864 62.300 0.065 0.000 0.889 133 V CB 1.868 33.562 31.823 -0.215 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.440 134 c N 5.962 124.622 118.600 0.101 0.000 2.364 134 c HA 0.738 5.308 4.570 0.000 0.000 0.324 134 c C -0.935 173.090 174.090 -0.109 0.000 1.234 134 c CA -0.640 55.697 56.329 0.014 0.000 1.417 134 c CB -0.011 42.453 42.510 -0.076 0.000 2.101 134 c HN 0.682 nan 8.230 nan 0.000 0.466 135 F N 5.793 125.858 119.950 0.191 0.000 2.436 135 F HA 0.660 5.187 4.527 0.000 0.000 0.340 135 F C -0.051 175.807 175.800 0.097 0.000 1.113 135 F CA -0.914 57.173 58.000 0.146 0.000 1.022 135 F CB 1.421 40.540 39.000 0.197 0.000 1.128 135 F HN 0.295 nan 8.300 nan 0.000 0.466 136 L N 4.865 126.267 121.223 0.298 0.000 2.356 136 L HA 0.391 4.732 4.340 0.000 0.000 0.264 136 L C -0.406 176.693 176.870 0.381 0.000 1.029 136 L CA -0.272 54.697 54.840 0.216 0.000 0.897 136 L CB 0.285 42.366 42.059 0.037 0.000 1.256 136 L HN 0.429 nan 8.230 nan 0.000 0.444 137 N N 2.268 121.142 118.700 0.291 0.000 2.473 137 N HA 0.279 5.019 4.740 0.000 0.000 0.291 137 N C -0.224 175.414 175.510 0.213 0.000 1.083 137 N CA -0.586 52.599 53.050 0.225 0.000 0.951 137 N CB 1.180 39.736 38.487 0.115 0.000 1.164 137 N HN 0.461 nan 8.380 nan 0.000 0.480 138 N N 0.146 118.896 118.700 0.084 0.000 2.641 138 N HA -0.220 4.520 4.740 0.000 0.000 0.267 138 N C -1.261 174.317 175.510 0.112 0.000 1.087 138 N CA 0.478 53.541 53.050 0.021 0.000 0.731 138 N CB -1.444 37.064 38.487 0.035 0.000 0.886 138 N HN 0.441 nan 8.380 nan 0.000 0.547 139 F N -1.462 118.559 119.950 0.119 0.000 2.598 139 F HA 0.858 5.385 4.527 0.000 0.000 0.327 139 F C -0.370 175.616 175.800 0.310 0.000 1.057 139 F CA -1.449 56.606 58.000 0.093 0.000 0.957 139 F CB 1.286 40.159 39.000 -0.211 0.000 1.278 139 F HN 0.036 nan 8.300 nan 0.000 0.484 140 Y N 1.195 121.776 120.300 0.468 0.000 2.424 140 Y HA 0.494 5.044 4.550 0.000 0.000 0.323 140 Y C -3.058 173.127 175.900 0.474 0.000 1.174 140 Y CA -2.379 55.984 58.100 0.439 0.000 1.060 140 Y CB 2.303 40.905 38.460 0.237 0.000 1.314 140 Y HN 0.430 nan 8.280 nan 0.000 0.439 141 P HA 0.075 nan 4.420 nan 0.000 0.271 141 P C -0.070 177.202 177.300 -0.047 0.000 1.244 141 P CA 0.059 62.729 63.100 -0.717 0.000 0.793 141 P CB 0.705 32.156 31.700 -0.415 0.000 0.984 142 K N 0.050 120.281 120.400 -0.281 0.000 2.283 142 K HA -0.044 4.276 4.320 0.000 0.000 0.202 142 K C -0.262 176.363 176.600 0.042 0.000 1.048 142 K CA 1.028 57.119 56.287 -0.326 0.000 0.948 142 K CB -0.465 31.356 32.500 -1.130 0.000 0.742 142 K HN 0.322 nan 8.250 nan 0.000 0.458 143 D N 1.978 122.362 120.400 -0.027 0.000 2.382 143 D HA 0.132 4.772 4.640 0.000 0.000 0.259 143 D C -0.237 176.123 176.300 0.100 0.000 1.224 143 D CA 0.594 54.587 54.000 -0.012 0.000 0.894 143 D CB 0.931 41.683 40.800 -0.080 0.000 1.127 143 D HN 0.279 nan 8.370 nan 0.000 0.487 144 I N 1.737 122.357 120.570 0.084 0.000 2.842 144 I HA 0.199 4.369 4.170 0.000 0.000 0.297 144 I C -1.757 174.390 176.117 0.051 0.000 1.380 144 I CA -0.754 60.577 61.300 0.050 0.000 1.018 144 I CB 2.589 40.491 38.000 -0.164 0.000 1.311 144 I HN 0.088 nan 8.210 nan 0.000 0.439 145 N N 5.090 123.796 118.700 0.009 0.000 2.346 145 N HA 0.632 5.372 4.740 0.000 0.000 0.289 145 N C -1.624 173.869 175.510 -0.029 0.000 1.027 145 N CA -0.459 52.604 53.050 0.022 0.000 0.864 145 N CB 2.115 40.609 38.487 0.012 0.000 1.370 145 N HN 0.436 nan 8.380 nan 0.000 0.481 146 V N 1.075 120.974 119.914 -0.025 0.000 2.555 146 V HA 0.776 4.896 4.120 0.000 0.000 0.302 146 V C -0.923 175.113 176.094 -0.097 0.000 1.038 146 V CA -0.550 61.680 62.300 -0.118 0.000 0.887 146 V CB 1.612 33.321 31.823 -0.190 0.000 0.991 146 V HN 0.427 nan 8.190 nan 0.000 0.434 147 K N 3.895 124.202 120.400 -0.156 0.000 2.375 147 K HA 0.569 4.889 4.320 0.000 0.000 0.249 147 K C -1.547 174.960 176.600 -0.156 0.000 0.942 147 K CA -0.276 55.970 56.287 -0.069 0.000 0.806 147 K CB 2.169 34.658 32.500 -0.018 0.000 1.227 147 K HN 0.912 nan 8.250 nan 0.000 0.430 148 W N 1.584 122.879 121.300 -0.008 0.000 2.496 148 W HA 0.462 5.122 4.660 0.000 0.000 0.327 148 W C 0.147 176.645 176.519 -0.035 0.000 1.086 148 W CA -0.429 56.912 57.345 -0.007 0.000 1.222 148 W CB 1.337 30.807 29.460 0.017 0.000 1.304 148 W HN 0.123 nan 8.180 nan 0.000 0.547 149 K N 3.592 124.113 120.400 0.200 0.000 2.482 149 K HA 0.532 4.852 4.320 0.000 0.000 0.251 149 K C -1.187 175.387 176.600 -0.044 0.000 0.936 149 K CA -0.742 55.569 56.287 0.040 0.000 0.791 149 K CB 2.016 34.502 32.500 -0.024 0.000 1.213 149 K HN 0.346 nan 8.250 nan 0.000 0.428 150 I N 2.873 123.341 120.570 -0.170 0.000 2.382 150 I HA 0.135 4.306 4.170 0.000 0.000 0.286 150 I C -0.516 175.365 176.117 -0.394 0.000 1.002 150 I CA -0.506 60.543 61.300 -0.418 0.000 1.135 150 I CB 1.573 39.225 38.000 -0.581 0.000 1.288 150 I HN 0.671 nan 8.210 nan 0.000 0.448 151 D N 5.451 125.628 120.400 -0.372 0.000 2.708 151 D HA -0.198 4.442 4.640 0.000 0.000 0.236 151 D C 1.170 177.367 176.300 -0.171 0.000 1.146 151 D CA 1.663 55.513 54.000 -0.251 0.000 0.662 151 D CB -0.883 39.772 40.800 -0.242 0.000 1.059 151 D HN 1.153 nan 8.370 nan 0.000 0.428 152 G N -1.237 107.475 108.800 -0.148 0.000 2.234 152 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 152 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 152 G C 0.333 175.181 174.900 -0.087 0.000 0.987 152 G CA 0.784 45.824 45.100 -0.100 0.000 0.625 152 G HN 1.211 nan 8.290 nan 0.000 0.532 153 S N -0.248 115.387 115.700 -0.108 0.000 2.509 153 S HA 0.672 5.142 4.470 0.000 0.000 0.297 153 S C -0.243 174.320 174.600 -0.063 0.000 1.118 153 S CA -0.307 57.846 58.200 -0.080 0.000 1.074 153 S CB 2.675 65.825 63.200 -0.083 0.000 1.038 153 S HN 0.518 nan 8.310 nan 0.000 0.498 154 E N 0.811 120.994 120.200 -0.028 0.000 2.360 154 E HA 0.176 4.526 4.350 0.000 0.000 0.269 154 E C -0.386 176.224 176.600 0.016 0.000 1.022 154 E CA -0.417 55.987 56.400 0.007 0.000 0.887 154 E CB 0.515 30.223 29.700 0.014 0.000 0.990 154 E HN 0.517 nan 8.360 nan 0.000 0.426 155 R N 3.094 123.629 120.500 0.059 0.000 2.360 155 R HA 0.139 4.479 4.340 0.000 0.000 0.318 155 R C -0.105 176.247 176.300 0.086 0.000 0.950 155 R CA 0.052 56.183 56.100 0.052 0.000 0.837 155 R CB 0.836 31.163 30.300 0.044 0.000 1.165 155 R HN 0.621 nan 8.270 nan 0.000 0.458 156 Q N 1.879 121.713 119.800 0.058 0.000 2.350 156 Q HA 0.155 4.495 4.340 0.000 0.000 0.225 156 Q C -0.191 175.837 176.000 0.047 0.000 0.878 156 Q CA 0.022 55.865 55.803 0.066 0.000 0.935 156 Q CB 0.448 29.218 28.738 0.053 0.000 1.099 156 Q HN 0.629 nan 8.270 nan 0.000 0.527 157 N N 0.075 118.791 118.700 0.027 0.000 2.455 157 N HA 0.256 4.996 4.740 0.000 0.000 0.280 157 N C 0.511 176.016 175.510 -0.009 0.000 1.055 157 N CA 0.542 53.601 53.050 0.014 0.000 0.961 157 N CB 1.495 39.991 38.487 0.014 0.000 1.121 157 N HN 0.187 nan 8.380 nan 0.000 0.476 158 G N 0.203 108.994 108.800 -0.014 0.000 2.132 158 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 158 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 158 G C -0.677 174.175 174.900 -0.081 0.000 1.000 158 G CA 0.096 45.169 45.100 -0.045 0.000 0.693 158 G HN 0.586 nan 8.290 nan 0.000 0.515 159 V N 0.733 120.624 119.914 -0.038 0.000 2.427 159 V HA 0.747 4.867 4.120 0.000 0.000 0.286 159 V C 0.402 176.504 176.094 0.014 0.000 1.034 159 V CA -0.687 61.598 62.300 -0.025 0.000 0.893 159 V CB 1.922 33.796 31.823 0.085 0.000 0.982 159 V HN 0.452 nan 8.190 nan 0.000 0.452 160 L N 5.400 126.623 121.223 0.000 0.000 2.372 160 L HA 0.635 4.976 4.340 0.000 0.000 0.274 160 L C -0.721 176.132 176.870 -0.029 0.000 0.988 160 L CA -0.267 54.573 54.840 0.000 0.000 0.833 160 L CB 1.365 43.414 42.059 -0.015 0.000 1.236 160 L HN 0.593 nan 8.230 nan 0.000 0.410 161 N N 2.549 121.202 118.700 -0.079 0.000 2.417 161 N HA 0.543 5.283 4.740 0.000 0.000 0.300 161 N C -1.272 173.951 175.510 -0.479 0.000 1.102 161 N CA -0.449 52.394 53.050 -0.346 0.000 0.886 161 N CB 2.144 40.335 38.487 -0.493 0.000 1.203 161 N HN 0.469 nan 8.380 nan 0.000 0.496 162 S N 0.685 115.986 115.700 -0.664 0.000 2.546 162 S HA 0.625 5.095 4.470 0.000 0.000 0.272 162 S C -1.817 172.570 174.600 -0.355 0.000 1.140 162 S CA -0.752 57.264 58.200 -0.307 0.000 0.920 162 S CB 0.701 63.880 63.200 -0.036 0.000 1.083 162 S HN 0.435 nan 8.310 nan 0.000 0.476 163 W N 2.605 123.986 121.300 0.135 0.000 2.781 163 W HA 0.414 5.074 4.660 0.000 0.000 0.345 163 W C 0.360 176.960 176.519 0.135 0.000 1.085 163 W CA -0.914 56.525 57.345 0.157 0.000 1.198 163 W CB 1.649 31.198 29.460 0.148 0.000 1.423 163 W HN 0.763 nan 8.180 nan 0.000 0.532 164 T N -1.618 113.150 114.554 0.357 0.000 2.881 164 T HA 0.175 4.525 4.350 0.000 0.000 0.278 164 T C -0.143 174.726 174.700 0.281 0.000 0.982 164 T CA -0.504 61.736 62.100 0.233 0.000 0.989 164 T CB 2.107 71.054 68.868 0.131 0.000 1.058 164 T HN 0.217 nan 8.240 nan 0.000 0.529 165 D N -0.370 120.141 120.400 0.184 0.000 2.411 165 D HA 0.105 4.745 4.640 0.000 0.000 0.251 165 D C 0.025 176.356 176.300 0.051 0.000 1.201 165 D CA -0.426 53.685 54.000 0.184 0.000 0.996 165 D CB 0.962 41.825 40.800 0.105 0.000 1.101 165 D HN 0.673 nan 8.370 nan 0.000 0.504 166 Q N 0.965 120.710 119.800 -0.091 0.000 2.274 166 Q HA -0.006 4.334 4.340 0.000 0.000 0.280 166 Q C -0.772 175.072 176.000 -0.261 0.000 1.047 166 Q CA -0.203 55.294 55.803 -0.510 0.000 0.907 166 Q CB 0.531 28.975 28.738 -0.491 0.000 1.171 166 Q HN 0.259 nan 8.270 nan 0.000 0.381 167 D N 1.609 121.844 120.400 -0.275 0.000 2.383 167 D HA -0.017 4.623 4.640 0.000 0.000 0.252 167 D C 0.670 176.890 176.300 -0.133 0.000 1.166 167 D CA 0.280 54.186 54.000 -0.158 0.000 0.879 167 D CB 1.057 41.774 40.800 -0.139 0.000 1.164 167 D HN 0.577 nan 8.370 nan 0.000 0.462 168 S N 3.987 119.634 115.700 -0.088 0.000 2.423 168 S HA -0.151 4.319 4.470 0.000 0.000 0.231 168 S C 1.517 176.077 174.600 -0.066 0.000 1.014 168 S CA 0.480 58.639 58.200 -0.069 0.000 0.965 168 S CB -0.084 63.089 63.200 -0.045 0.000 0.785 168 S HN 0.442 nan 8.310 nan 0.000 0.495 169 K N 2.193 122.554 120.400 -0.065 0.000 2.031 169 K HA -0.016 4.304 4.320 0.000 0.000 0.205 169 K C 1.068 177.629 176.600 -0.064 0.000 1.049 169 K CA 1.636 57.889 56.287 -0.056 0.000 0.939 169 K CB -0.546 31.925 32.500 -0.048 0.000 0.717 169 K HN 0.726 nan 8.250 nan 0.000 0.438 170 D N -1.777 118.574 120.400 -0.082 0.000 2.520 170 D HA 0.114 4.754 4.640 0.000 0.000 0.223 170 D C -0.297 175.928 176.300 -0.125 0.000 1.186 170 D CA -0.134 53.814 54.000 -0.086 0.000 0.821 170 D CB 0.460 41.221 40.800 -0.064 0.000 1.072 170 D HN -0.107 nan 8.370 nan 0.000 0.518 171 S N -0.676 114.929 115.700 -0.158 0.000 3.476 171 S HA -0.172 4.298 4.470 0.000 0.000 0.309 171 S C 0.554 174.999 174.600 -0.258 0.000 1.222 171 S CA 1.117 59.184 58.200 -0.222 0.000 0.922 171 S CB -2.495 60.566 63.200 -0.233 0.000 1.023 171 S HN 0.858 nan 8.310 nan 0.000 0.591 172 T N -1.488 112.931 114.554 -0.226 0.000 2.923 172 T HA 0.776 5.126 4.350 0.000 0.000 0.281 172 T C -0.331 174.116 174.700 -0.421 0.000 0.995 172 T CA -0.653 61.338 62.100 -0.182 0.000 0.985 172 T CB 1.095 69.916 68.868 -0.078 0.000 1.114 172 T HN 0.149 nan 8.240 nan 0.000 0.548 173 Y N -0.719 119.384 120.300 -0.329 0.000 2.549 173 Y HA 0.678 5.229 4.550 0.000 0.000 0.339 173 Y C 0.500 175.980 175.900 -0.699 0.000 1.053 173 Y CA -0.793 57.027 58.100 -0.468 0.000 1.105 173 Y CB 2.586 40.713 38.460 -0.555 0.000 1.258 173 Y HN 0.763 nan 8.280 nan 0.000 0.478 174 S N 2.366 117.996 115.700 -0.117 0.000 2.569 174 S HA 0.703 5.173 4.470 0.000 0.000 0.280 174 S C -1.330 173.445 174.600 0.292 0.000 1.111 174 S CA -0.869 57.374 58.200 0.073 0.000 0.887 174 S CB 1.852 65.087 63.200 0.058 0.000 1.095 174 S HN 0.647 nan 8.310 nan 0.000 0.476 175 M N 1.958 121.786 119.600 0.381 0.000 2.531 175 M HA 0.638 5.118 4.480 0.000 0.000 0.286 175 M C -1.619 174.764 176.300 0.138 0.000 1.232 175 M CA -0.351 55.043 55.300 0.156 0.000 0.877 175 M CB 2.149 34.815 32.600 0.109 0.000 1.726 175 M HN 0.630 nan 8.290 nan 0.000 0.463 176 S N 1.625 117.322 115.700 -0.004 0.000 2.521 176 S HA 0.700 5.170 4.470 0.000 0.000 0.295 176 S C -1.575 172.976 174.600 -0.081 0.000 1.098 176 S CA -0.430 57.829 58.200 0.098 0.000 0.999 176 S CB 1.846 65.194 63.200 0.246 0.000 1.034 176 S HN 0.714 nan 8.310 nan 0.000 0.483 177 S N 2.970 118.664 115.700 -0.010 0.000 2.647 177 S HA 0.665 5.136 4.470 0.000 0.000 0.300 177 S C -1.135 173.618 174.600 0.254 0.000 1.129 177 S CA -0.383 57.889 58.200 0.121 0.000 1.029 177 S CB 1.171 64.489 63.200 0.197 0.000 1.007 177 S HN 0.737 nan 8.310 nan 0.000 0.484 178 T N 5.097 119.712 114.554 0.102 0.000 2.786 178 T HA 0.482 4.832 4.350 0.000 0.000 0.283 178 T C -0.945 173.613 174.700 -0.237 0.000 0.992 178 T CA -0.415 61.653 62.100 -0.053 0.000 0.954 178 T CB 1.069 69.885 68.868 -0.086 0.000 0.934 178 T HN 0.531 nan 8.240 nan 0.000 0.440 179 L N 3.916 124.785 121.223 -0.590 0.000 2.287 179 L HA 0.651 4.991 4.340 0.000 0.000 0.287 179 L C -0.363 176.266 176.870 -0.403 0.000 1.022 179 L CA 0.170 54.583 54.840 -0.712 0.000 0.814 179 L CB 1.204 42.422 42.059 -1.402 0.000 1.217 179 L HN 0.559 nan 8.230 nan 0.000 0.420 180 T N 6.447 120.855 114.554 -0.244 0.000 2.797 180 T HA 0.739 5.089 4.350 0.000 0.000 0.279 180 T C -0.305 174.338 174.700 -0.095 0.000 0.991 180 T CA -0.333 61.670 62.100 -0.161 0.000 0.979 180 T CB 1.073 69.870 68.868 -0.119 0.000 0.943 180 T HN 0.521 nan 8.240 nan 0.000 0.444 181 L N 1.297 122.483 121.223 -0.062 0.000 2.301 181 L HA 0.682 5.022 4.340 0.000 0.000 0.249 181 L C 0.620 177.493 176.870 0.006 0.000 1.069 181 L CA -1.443 53.404 54.840 0.011 0.000 0.865 181 L CB 1.807 43.931 42.059 0.109 0.000 1.467 181 L HN 0.635 nan 8.230 nan 0.000 0.419 182 T N -3.337 111.239 114.554 0.037 0.000 2.882 182 T HA 0.179 4.529 4.350 0.000 0.000 0.287 182 T C 0.716 175.452 174.700 0.060 0.000 1.014 182 T CA -0.580 61.536 62.100 0.027 0.000 1.049 182 T CB 1.624 70.507 68.868 0.025 0.000 1.001 182 T HN 0.731 nan 8.240 nan 0.000 0.525 183 K N 0.478 120.904 120.400 0.042 0.000 2.057 183 K HA -0.181 4.139 4.320 0.000 0.000 0.207 183 K C 1.304 177.970 176.600 0.110 0.000 1.049 183 K CA 1.743 58.079 56.287 0.081 0.000 0.931 183 K CB -0.311 32.213 32.500 0.041 0.000 0.714 183 K HN 0.616 nan 8.250 nan 0.000 0.440 184 D N 0.829 121.262 120.400 0.055 0.000 2.104 184 D HA -0.192 4.449 4.640 0.000 0.000 0.194 184 D C 1.813 178.112 176.300 -0.002 0.000 0.994 184 D CA 1.188 55.203 54.000 0.024 0.000 0.830 184 D CB -0.119 40.685 40.800 0.006 0.000 0.959 184 D HN 0.432 nan 8.370 nan 0.000 0.452 185 E N -0.691 119.516 120.200 0.012 0.000 2.106 185 E HA -0.195 4.155 4.350 0.000 0.000 0.192 185 E C 2.070 178.640 176.600 -0.049 0.000 0.984 185 E CA 0.401 56.770 56.400 -0.053 0.000 0.806 185 E CB -0.097 29.624 29.700 0.036 0.000 0.750 185 E HN 0.284 nan 8.360 nan 0.000 0.458 186 Y N 1.806 122.122 120.300 0.028 0.000 2.165 186 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 186 Y C 1.535 177.509 175.900 0.124 0.000 1.155 186 Y CA 1.911 60.092 58.100 0.136 0.000 1.164 186 Y CB -0.022 38.455 38.460 0.028 0.000 0.978 186 Y HN 0.028 nan 8.280 nan 0.000 0.513 187 E N -0.401 119.752 120.200 -0.078 0.000 2.511 187 E HA -0.082 4.269 4.350 0.000 0.000 0.196 187 E C 1.813 178.320 176.600 -0.156 0.000 1.066 187 E CA 0.048 56.368 56.400 -0.134 0.000 0.871 187 E CB 0.052 29.752 29.700 -0.000 0.000 0.863 187 E HN 0.397 nan 8.360 nan 0.000 0.520 188 R N -0.267 120.082 120.500 -0.252 0.000 2.254 188 R HA 0.058 4.398 4.340 0.000 0.000 0.193 188 R C 0.455 176.583 176.300 -0.286 0.000 0.929 188 R CA 0.267 56.183 56.100 -0.306 0.000 1.038 188 R CB 0.474 30.519 30.300 -0.426 0.000 1.009 188 R HN 0.089 nan 8.270 nan 0.000 0.512 189 H N -0.912 118.101 119.070 -0.095 0.000 2.559 189 H HA 0.291 4.847 4.556 0.000 0.000 0.343 189 H C 0.155 175.376 175.328 -0.178 0.000 1.209 189 H CA -0.652 55.289 56.048 -0.177 0.000 1.287 189 H CB 1.359 30.932 29.762 -0.315 0.000 1.650 189 H HN -0.025 nan 8.280 nan 0.000 0.567 190 N N -0.104 118.540 118.700 -0.093 0.000 2.607 190 N HA 0.006 4.746 4.740 0.000 0.000 0.207 190 N C -0.131 175.281 175.510 -0.163 0.000 1.040 190 N CA 0.319 53.316 53.050 -0.087 0.000 0.947 190 N CB 0.100 38.546 38.487 -0.068 0.000 1.293 190 N HN 0.251 nan 8.380 nan 0.000 0.446 191 S N 0.482 115.997 115.700 -0.308 0.000 2.462 191 S HA 0.472 4.943 4.470 0.000 0.000 0.294 191 S C -1.105 173.135 174.600 -0.600 0.000 1.144 191 S CA -0.456 57.539 58.200 -0.342 0.000 1.088 191 S CB 0.758 63.829 63.200 -0.216 0.000 1.009 191 S HN 0.160 nan 8.310 nan 0.000 0.484 192 Y N 1.186 121.215 120.300 -0.452 0.000 2.326 192 Y HA 0.424 4.974 4.550 0.000 0.000 0.331 192 Y C 0.463 176.291 175.900 -0.121 0.000 0.962 192 Y CA -0.590 57.338 58.100 -0.287 0.000 1.167 192 Y CB 1.685 39.860 38.460 -0.475 0.000 1.148 192 Y HN 0.481 nan 8.280 nan 0.000 0.463 193 T N 2.548 117.166 114.554 0.106 0.000 2.824 193 T HA 0.285 4.635 4.350 0.000 0.000 0.282 193 T C -1.085 173.567 174.700 -0.081 0.000 0.993 193 T CA -0.562 61.552 62.100 0.023 0.000 0.967 193 T CB 1.121 69.959 68.868 -0.050 0.000 0.960 193 T HN 0.713 nan 8.240 nan 0.000 0.441 194 c N 3.927 122.337 118.600 -0.318 0.000 2.255 194 c HA 0.599 5.169 4.570 0.000 0.000 0.326 194 c C 0.041 173.887 174.090 -0.407 0.000 1.258 194 c CA -0.421 55.458 56.329 -0.751 0.000 1.676 194 c CB -0.938 41.112 42.510 -0.766 0.000 2.314 194 c HN 0.991 nan 8.230 nan 0.000 0.509 195 E N 3.963 123.938 120.200 -0.375 0.000 2.191 195 E HA 0.669 5.019 4.350 0.000 0.000 0.263 195 E C -0.813 175.666 176.600 -0.203 0.000 0.881 195 E CA -0.268 55.999 56.400 -0.220 0.000 0.757 195 E CB 1.703 31.314 29.700 -0.149 0.000 1.147 195 E HN 0.903 nan 8.360 nan 0.000 0.414 196 A N 3.108 125.830 122.820 -0.163 0.000 2.340 196 A HA 0.649 4.969 4.320 0.000 0.000 0.331 196 A C -0.592 176.941 177.584 -0.085 0.000 1.140 196 A CA -0.550 51.401 52.037 -0.143 0.000 0.801 196 A CB 1.864 20.753 19.000 -0.184 0.000 1.234 196 A HN 0.527 nan 8.150 nan 0.000 0.469 197 T N 2.419 116.937 114.554 -0.059 0.000 2.791 197 T HA 0.542 4.892 4.350 0.000 0.000 0.288 197 T C -0.817 173.899 174.700 0.026 0.000 0.999 197 T CA -0.074 62.013 62.100 -0.021 0.000 0.952 197 T CB 0.139 68.992 68.868 -0.025 0.000 0.938 197 T HN 0.683 nan 8.240 nan 0.000 0.444 198 H N 1.663 120.678 119.070 -0.091 0.000 2.961 198 H HA 0.320 4.876 4.556 0.000 0.000 0.371 198 H C 0.775 176.076 175.328 -0.044 0.000 1.190 198 H CA -0.704 55.291 56.048 -0.088 0.000 1.138 198 H CB 2.045 31.732 29.762 -0.124 0.000 1.816 198 H HN 0.554 nan 8.280 nan 0.000 0.551 199 K N 0.756 120.823 120.400 -0.555 0.000 2.160 199 K HA -0.134 4.186 4.320 0.000 0.000 0.206 199 K C 1.252 177.764 176.600 -0.148 0.000 1.047 199 K CA 2.191 58.273 56.287 -0.342 0.000 0.930 199 K CB -0.147 32.101 32.500 -0.421 0.000 0.720 199 K HN 0.631 nan 8.250 nan 0.000 0.450 200 T N -1.897 112.631 114.554 -0.042 0.000 3.227 200 T HA 0.030 4.380 4.350 0.000 0.000 0.257 200 T C 0.472 175.217 174.700 0.074 0.000 1.162 200 T CA 0.117 62.278 62.100 0.102 0.000 1.051 200 T CB 0.036 69.057 68.868 0.254 0.000 0.953 200 T HN 0.076 nan 8.240 nan 0.000 0.535 201 S N 0.090 115.814 115.700 0.040 0.000 2.535 201 S HA 0.440 4.910 4.470 0.000 0.000 0.272 201 S C 0.921 175.523 174.600 0.004 0.000 1.149 201 S CA -0.120 58.095 58.200 0.025 0.000 0.888 201 S CB 1.579 64.798 63.200 0.032 0.000 1.110 201 S HN 0.382 nan 8.310 nan 0.000 0.463 202 T N 0.417 114.971 114.554 0.000 0.000 3.055 202 T HA 0.196 4.547 4.350 0.000 0.000 0.265 202 T C 0.788 175.483 174.700 -0.009 0.000 1.111 202 T CA 0.787 62.883 62.100 -0.007 0.000 1.118 202 T CB -0.403 68.462 68.868 -0.005 0.000 0.909 202 T HN 0.791 nan 8.240 nan 0.000 0.501 203 S N 1.398 117.094 115.700 -0.007 0.000 2.600 203 S HA 0.684 5.155 4.470 0.000 0.000 0.300 203 S C -3.157 171.434 174.600 -0.015 0.000 1.087 203 S CA -1.852 56.341 58.200 -0.012 0.000 0.965 203 S CB 1.814 65.007 63.200 -0.011 0.000 1.089 203 S HN 0.115 nan 8.310 nan 0.000 0.496 204 P HA 0.241 nan 4.420 nan 0.000 0.269 204 P C -0.825 176.453 177.300 -0.038 0.000 1.209 204 P CA -0.209 62.870 63.100 -0.035 0.000 0.776 204 P CB 0.262 31.935 31.700 -0.045 0.000 0.876 205 I N 2.372 122.913 120.570 -0.048 0.000 2.352 205 I HA 0.173 4.343 4.170 0.000 0.000 0.290 205 I C 0.452 176.523 176.117 -0.076 0.000 1.036 205 I CA -0.439 60.830 61.300 -0.052 0.000 1.336 205 I CB 1.010 38.977 38.000 -0.056 0.000 1.407 205 I HN 0.032 nan 8.210 nan 0.000 0.497 206 V N 6.536 126.412 119.914 -0.063 0.000 2.628 206 V HA 0.524 4.645 4.120 0.000 0.000 0.306 206 V C -0.318 175.738 176.094 -0.062 0.000 1.045 206 V CA -0.709 61.546 62.300 -0.074 0.000 0.905 206 V CB 2.168 33.957 31.823 -0.057 0.000 0.997 206 V HN 0.666 nan 8.190 nan 0.000 0.436 207 K N 2.817 123.172 120.400 -0.075 0.000 2.581 207 K HA 0.715 5.035 4.320 0.000 0.000 0.249 207 K C -0.858 175.739 176.600 -0.005 0.000 0.966 207 K CA -0.159 56.104 56.287 -0.040 0.000 0.811 207 K CB 1.916 34.382 32.500 -0.056 0.000 1.223 207 K HN 0.915 nan 8.250 nan 0.000 0.438 208 S N 2.146 117.876 115.700 0.049 0.000 2.671 208 S HA 0.834 5.304 4.470 0.000 0.000 0.277 208 S C -1.106 173.622 174.600 0.213 0.000 1.165 208 S CA -0.951 57.309 58.200 0.099 0.000 0.822 208 S CB 0.897 64.101 63.200 0.007 0.000 1.150 208 S HN 0.631 nan 8.310 nan 0.000 0.479 209 F N -0.909 119.108 119.950 0.112 0.000 2.668 209 F HA 0.836 5.363 4.527 0.000 0.000 0.309 209 F C -1.694 174.200 175.800 0.156 0.000 1.117 209 F CA -0.979 57.087 58.000 0.109 0.000 0.951 209 F CB 1.026 40.086 39.000 0.101 0.000 1.323 209 F HN 0.559 nan 8.300 nan 0.000 0.451 210 N N 1.024 119.868 118.700 0.240 0.000 2.342 210 N HA 0.545 5.285 4.740 0.000 0.000 0.293 210 N C -1.499 174.198 175.510 0.312 0.000 1.026 210 N CA -1.073 52.054 53.050 0.129 0.000 0.857 210 N CB 1.835 40.368 38.487 0.078 0.000 1.256 210 N HN 0.750 nan 8.380 nan 0.000 0.484 211 R N 0.807 121.475 120.500 0.279 0.000 2.540 211 R HA 0.655 4.995 4.340 0.000 0.000 0.287 211 R C -0.632 175.747 176.300 0.131 0.000 0.980 211 R CA -0.519 55.751 56.100 0.284 0.000 0.966 211 R CB 1.132 31.605 30.300 0.288 0.000 1.106 211 R HN 0.588 nan 8.270 nan 0.000 0.480 212 N N -0.416 118.348 118.700 0.107 0.000 3.710 212 N HA 0.212 4.952 4.740 0.000 0.000 0.336 212 N C -1.682 173.862 175.510 0.056 0.000 1.321 212 N CA -0.853 52.234 53.050 0.062 0.000 0.636 212 N CB 1.061 39.580 38.487 0.052 0.000 3.379 212 N HN 0.599 nan 8.380 nan 0.000 0.492 213 E N 0.399 120.625 120.200 0.043 0.000 2.292 213 E HA 0.638 4.988 4.350 0.000 0.000 0.272 213 E C -1.040 175.579 176.600 0.033 0.000 0.881 213 E CA -0.398 56.024 56.400 0.037 0.000 0.754 213 E CB 2.027 31.743 29.700 0.027 0.000 1.201 213 E HN 0.733 nan 8.360 nan 0.000 0.425 214 C N 0.000 119.319 119.300 0.031 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.033 59.018 0.026 0.000 1.963 214 C CB 0.000 27.754 27.740 0.023 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568