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 2ido_1_C DATA FIRST_RESID 6 DATA SEQUENCE TRQIVLDTET TGMNQIGAHY EGHKIIEIGA VEVVNRRLTG NNFHVYLKPD DATA SEQUENCE RLVDPEAFGV HGIADEFLLD KPTFAEVADE FMDYIRGAEL VIHNAAFDIG DATA SEQUENCE FMDYEFSLLK RDIPKTNTFC KVTDSLAVAR KMFPGKRNSL DALCARYEID DATA SEQUENCE NSKRTLHGAL LDAQILAEVY LAMTG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.695 174.700 -0.008 0.000 1.109 6 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 6 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 7 R N 0.481 120.969 120.500 -0.021 0.000 2.573 7 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 7 R C -0.733 175.556 176.300 -0.018 0.000 1.009 7 R CA -0.951 55.136 56.100 -0.022 0.000 1.059 7 R CB 1.049 31.321 30.300 -0.046 0.000 1.112 7 R HN 0.764 nan 8.270 nan 0.000 0.517 8 Q N 1.261 121.060 119.800 -0.002 0.000 2.309 8 Q HA 0.464 4.804 4.340 -0.000 0.000 0.264 8 Q C -0.779 175.226 176.000 0.008 0.000 1.008 8 Q CA -1.000 54.807 55.803 0.008 0.000 0.853 8 Q CB 2.313 31.076 28.738 0.042 0.000 1.314 8 Q HN 0.443 nan 8.270 nan 0.000 0.448 9 I N 2.663 123.240 120.570 0.011 0.000 2.448 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.281 9 I C -0.505 175.656 176.117 0.074 0.000 1.027 9 I CA -0.646 60.692 61.300 0.063 0.000 1.111 9 I CB 1.637 39.673 38.000 0.060 0.000 1.236 9 I HN 0.362 nan 8.210 nan 0.000 0.452 10 V N 7.394 127.357 119.914 0.081 0.000 2.427 10 V HA 0.343 4.463 4.120 -0.000 0.000 0.268 10 V C 0.189 176.346 176.094 0.106 0.000 1.046 10 V CA -0.274 62.055 62.300 0.048 0.000 0.970 10 V CB 1.633 33.475 31.823 0.032 0.000 1.001 10 V HN 0.536 nan 8.190 nan 0.000 0.476 11 L N 4.485 125.777 121.223 0.114 0.000 2.341 11 L HA 0.884 5.224 4.340 -0.000 0.000 0.267 11 L C -1.169 175.788 176.870 0.146 0.000 1.009 11 L CA -0.322 54.618 54.840 0.167 0.000 0.819 11 L CB 2.536 44.740 42.059 0.241 0.000 1.323 11 L HN 0.709 nan 8.230 nan 0.000 0.425 12 D N 0.589 121.077 120.400 0.147 0.000 2.655 12 D HA 0.598 5.238 4.640 -0.000 0.000 0.229 12 D C -1.400 174.976 176.300 0.126 0.000 1.229 12 D CA 0.022 54.103 54.000 0.134 0.000 0.807 12 D CB 2.389 43.241 40.800 0.086 0.000 1.514 12 D HN 0.722 nan 8.370 nan 0.000 0.444 13 T N -0.430 114.206 114.554 0.136 0.000 2.906 13 T HA 0.774 5.124 4.350 -0.000 0.000 0.295 13 T C -0.815 173.931 174.700 0.076 0.000 1.075 13 T CA -0.905 61.245 62.100 0.083 0.000 1.005 13 T CB 1.951 70.855 68.868 0.059 0.000 1.136 13 T HN 0.172 nan 8.240 nan 0.000 0.498 14 E N 1.268 121.474 120.200 0.010 0.000 2.227 14 E HA 0.670 5.020 4.350 -0.000 0.000 0.268 14 E C -0.126 176.422 176.600 -0.088 0.000 0.907 14 E CA -0.574 55.828 56.400 0.005 0.000 0.786 14 E CB 2.163 31.831 29.700 -0.053 0.000 1.191 14 E HN 0.993 nan 8.360 nan 0.000 0.411 15 T N -3.053 111.473 114.554 -0.047 0.000 2.831 15 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 15 T C 0.936 175.699 174.700 0.105 0.000 1.070 15 T CA -0.289 61.734 62.100 -0.129 0.000 1.010 15 T CB 0.955 69.517 68.868 -0.510 0.000 1.264 15 T HN 0.320 nan 8.240 nan 0.000 0.532 16 T N -2.429 112.240 114.554 0.191 0.000 3.118 16 T HA 0.524 4.874 4.350 -0.000 0.000 0.260 16 T C 1.240 176.155 174.700 0.360 0.000 1.139 16 T CA 0.503 62.815 62.100 0.355 0.000 1.085 16 T CB -0.693 68.431 68.868 0.427 0.000 0.934 16 T HN 1.633 nan 8.240 nan 0.000 0.518 17 G N 0.958 109.807 108.800 0.082 0.000 2.291 17 G HA2 0.382 4.342 3.960 -0.000 0.000 0.249 17 G HA3 0.382 4.342 3.960 -0.000 0.000 0.249 17 G C -1.403 173.177 174.900 -0.534 0.000 1.340 17 G CA -0.448 44.517 45.100 -0.226 0.000 1.017 17 G HN 0.935 nan 8.290 nan 0.000 0.470 18 M N -1.515 117.738 119.600 -0.578 0.000 2.895 18 M HA 0.594 5.074 4.480 -0.000 0.000 0.271 18 M C -2.239 174.091 176.300 0.051 0.000 1.174 18 M CA -1.132 54.111 55.300 -0.096 0.000 0.816 18 M CB 1.747 34.563 32.600 0.361 0.000 1.647 18 M HN 0.492 nan 8.290 nan 0.000 0.506 19 N N 1.267 120.043 118.700 0.126 0.000 2.370 19 N HA 0.345 5.085 4.740 -0.000 0.000 0.303 19 N C -0.262 175.290 175.510 0.071 0.000 1.103 19 N CA -0.568 52.541 53.050 0.098 0.000 0.848 19 N CB 2.272 40.783 38.487 0.041 0.000 1.235 19 N HN 0.739 nan 8.380 nan 0.000 0.496 20 Q N 0.274 120.103 119.800 0.049 0.000 2.096 20 Q HA 0.082 4.422 4.340 -0.000 0.000 0.197 20 Q C 0.717 176.724 176.000 0.012 0.000 0.964 20 Q CA 1.084 56.906 55.803 0.033 0.000 0.838 20 Q CB 0.247 29.000 28.738 0.026 0.000 0.906 20 Q HN 0.692 nan 8.270 nan 0.000 0.444 21 I N -5.060 115.508 120.570 -0.004 0.000 3.237 21 I HA 0.731 4.901 4.170 -0.000 0.000 0.308 21 I C 0.637 176.719 176.117 -0.058 0.000 1.093 21 I CA -0.484 60.802 61.300 -0.023 0.000 1.001 21 I CB 1.298 39.287 38.000 -0.018 0.000 1.245 21 I HN 0.239 nan 8.210 nan 0.000 0.485 22 G N 1.178 109.936 108.800 -0.071 0.000 2.601 22 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.261 22 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.261 22 G C -0.049 174.733 174.900 -0.197 0.000 1.289 22 G CA -0.052 44.978 45.100 -0.116 0.000 0.920 22 G HN 1.610 nan 8.290 nan 0.000 0.571 23 A N 0.266 122.875 122.820 -0.352 0.000 2.409 23 A HA 0.558 4.878 4.320 -0.000 0.000 0.262 23 A C 1.439 178.565 177.584 -0.762 0.000 1.113 23 A CA 0.968 52.574 52.037 -0.718 0.000 0.790 23 A CB 0.011 18.318 19.000 -1.155 0.000 1.046 23 A HN 1.714 nan 8.150 nan 0.000 0.496 24 H N 1.953 120.622 119.070 -0.669 0.000 2.489 24 H HA -0.213 4.343 4.556 0.000 0.000 0.293 24 H C 0.931 175.968 175.328 -0.486 0.000 1.066 24 H CA 2.273 58.086 56.048 -0.391 0.000 1.305 24 H CB -0.372 29.307 29.762 -0.138 0.000 1.386 24 H HN 0.935 nan 8.280 nan 0.000 0.551 25 Y N 0.878 120.497 120.300 -1.135 0.000 2.497 25 Y HA 0.259 4.809 4.550 -0.000 0.000 0.265 25 Y C 0.778 176.108 175.900 -0.951 0.000 1.111 25 Y CA -0.596 56.619 58.100 -1.474 0.000 1.288 25 Y CB -0.473 36.637 38.460 -2.250 0.000 1.082 25 Y HN -0.009 nan 8.280 nan 0.000 0.536 26 E N 2.353 122.084 120.200 -0.780 0.000 2.820 26 E HA 0.198 4.548 4.350 -0.000 0.000 0.251 26 E C 1.421 177.937 176.600 -0.140 0.000 0.944 26 E CA 1.096 57.225 56.400 -0.450 0.000 0.955 26 E CB -0.295 29.205 29.700 -0.333 0.000 0.904 26 E HN 0.716 nan 8.360 nan 0.000 0.513 27 G N 4.012 112.826 108.800 0.024 0.000 2.184 27 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 27 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 27 G C 0.167 175.037 174.900 -0.049 0.000 0.975 27 G CA 0.489 45.600 45.100 0.017 0.000 0.642 27 G HN 0.691 nan 8.290 nan 0.000 0.536 28 H N -0.174 119.027 119.070 0.219 0.000 2.676 28 H HA 0.678 5.234 4.556 0.000 0.000 0.352 28 H C -0.063 175.553 175.328 0.480 0.000 1.193 28 H CA -0.231 56.023 56.048 0.344 0.000 1.243 28 H CB 1.689 31.731 29.762 0.467 0.000 1.751 28 H HN 0.097 nan 8.280 nan 0.000 0.567 29 K N 1.511 122.229 120.400 0.529 0.000 2.426 29 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 29 K C -0.233 176.446 176.600 0.132 0.000 0.941 29 K CA -0.750 55.731 56.287 0.323 0.000 0.808 29 K CB 2.560 35.164 32.500 0.174 0.000 1.265 29 K HN 0.456 nan 8.250 nan 0.000 0.432 30 I N 3.340 123.932 120.570 0.037 0.000 2.496 30 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 30 I C 1.596 177.707 176.117 -0.011 0.000 1.080 30 I CA 0.084 61.330 61.300 -0.089 0.000 1.404 30 I CB 0.400 38.362 38.000 -0.062 0.000 1.403 30 I HN 0.617 nan 8.210 nan 0.000 0.539 31 I N 1.684 122.234 120.570 -0.033 0.000 4.288 31 I HA 0.429 4.599 4.170 -0.000 0.000 0.331 31 I C 0.379 176.529 176.117 0.055 0.000 1.322 31 I CA 0.065 61.376 61.300 0.017 0.000 1.149 31 I CB 0.491 38.488 38.000 -0.004 0.000 1.112 31 I HN 0.574 nan 8.210 nan 0.000 0.403 32 E N 1.738 121.931 120.200 -0.011 0.000 2.354 32 E HA 0.556 4.906 4.350 -0.000 0.000 0.283 32 E C -1.759 174.790 176.600 -0.085 0.000 0.938 32 E CA -0.660 55.702 56.400 -0.063 0.000 0.777 32 E CB 2.806 32.509 29.700 0.004 0.000 1.222 32 E HN 0.264 nan 8.360 nan 0.000 0.423 33 I N 2.699 123.189 120.570 -0.135 0.000 2.466 33 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 33 I C 0.023 176.146 176.117 0.011 0.000 1.026 33 I CA -0.775 60.489 61.300 -0.060 0.000 1.078 33 I CB 2.158 40.070 38.000 -0.146 0.000 1.249 33 I HN 0.564 nan 8.210 nan 0.000 0.429 34 G N 4.374 113.215 108.800 0.068 0.000 2.643 34 G HA2 0.831 4.791 3.960 -0.000 0.000 0.305 34 G HA3 0.831 4.791 3.960 -0.000 0.000 0.305 34 G C -1.509 173.457 174.900 0.110 0.000 1.387 34 G CA -0.545 44.572 45.100 0.029 0.000 0.982 34 G HN 0.795 nan 8.290 nan 0.000 0.501 35 A N 0.820 123.715 122.820 0.124 0.000 2.547 35 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 35 A C -0.737 176.965 177.584 0.197 0.000 1.056 35 A CA -0.383 51.783 52.037 0.215 0.000 0.688 35 A CB 1.728 20.971 19.000 0.405 0.000 1.282 35 A HN 2.174 nan 8.150 nan 0.000 0.400 36 V N -0.581 119.453 119.914 0.200 0.000 2.656 36 V HA 0.784 4.904 4.120 -0.000 0.000 0.307 36 V C -0.314 175.900 176.094 0.201 0.000 1.051 36 V CA -0.655 61.755 62.300 0.183 0.000 0.893 36 V CB 1.561 33.439 31.823 0.092 0.000 0.999 36 V HN 1.023 nan 8.190 nan 0.000 0.426 37 E N 2.592 122.918 120.200 0.209 0.000 2.283 37 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 37 E C -1.429 175.220 176.600 0.082 0.000 1.027 37 E CA -0.575 55.904 56.400 0.130 0.000 0.843 37 E CB 1.872 31.643 29.700 0.117 0.000 1.062 37 E HN 0.737 nan 8.360 nan 0.000 0.401 38 V N 4.775 124.723 119.914 0.058 0.000 2.577 38 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 38 V C -0.810 175.306 176.094 0.036 0.000 1.042 38 V CA -0.787 61.544 62.300 0.052 0.000 0.872 38 V CB 1.945 33.809 31.823 0.068 0.000 0.998 38 V HN 0.500 nan 8.190 nan 0.000 0.423 39 V N 4.617 124.549 119.914 0.030 0.000 2.577 39 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 39 V C 0.119 176.225 176.094 0.020 0.000 1.042 39 V CA -0.841 61.471 62.300 0.020 0.000 0.872 39 V CB 1.857 33.688 31.823 0.013 0.000 0.998 39 V HN 0.979 nan 8.190 nan 0.000 0.423 40 N N 4.565 123.276 118.700 0.018 0.000 2.725 40 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 40 N C 0.621 176.140 175.510 0.015 0.000 1.031 40 N CA 1.072 54.131 53.050 0.015 0.000 0.720 40 N CB -0.663 37.830 38.487 0.010 0.000 0.930 40 N HN 0.906 nan 8.380 nan 0.000 0.543 41 R N -2.474 118.039 120.500 0.022 0.000 3.770 41 R HA -0.226 4.114 4.340 -0.000 0.000 0.305 41 R C -0.330 175.981 176.300 0.018 0.000 1.184 41 R CA 1.163 57.275 56.100 0.019 0.000 0.823 41 R CB -1.240 29.062 30.300 0.002 0.000 1.285 41 R HN 0.457 nan 8.270 nan 0.000 0.499 42 R N 0.292 120.806 120.500 0.024 0.000 2.621 42 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 42 R C -0.330 175.989 176.300 0.031 0.000 0.998 42 R CA -0.980 55.134 56.100 0.023 0.000 0.895 42 R CB 1.519 31.829 30.300 0.017 0.000 1.195 42 R HN -0.030 nan 8.270 nan 0.000 0.450 43 L N 2.721 123.963 121.223 0.032 0.000 2.418 43 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 43 L C 1.754 178.648 176.870 0.041 0.000 1.135 43 L CA 0.069 54.933 54.840 0.041 0.000 0.870 43 L CB 0.892 42.972 42.059 0.036 0.000 1.154 43 L HN 0.875 nan 8.230 nan 0.000 0.462 44 T N -1.681 112.903 114.554 0.051 0.000 3.014 44 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 44 T C 1.415 176.149 174.700 0.056 0.000 1.078 44 T CA 0.554 62.684 62.100 0.050 0.000 1.135 44 T CB 0.236 69.135 68.868 0.053 0.000 0.895 44 T HN 0.926 nan 8.240 nan 0.000 0.480 45 G N 1.613 110.454 108.800 0.068 0.000 2.194 45 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.236 45 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.236 45 G C -0.015 174.941 174.900 0.093 0.000 0.987 45 G CA -0.172 44.968 45.100 0.066 0.000 0.635 45 G HN 0.562 nan 8.290 nan 0.000 0.520 46 N N 2.354 121.130 118.700 0.126 0.000 2.555 46 N HA 0.298 5.038 4.740 -0.000 0.000 0.244 46 N C -0.268 175.419 175.510 0.295 0.000 1.114 46 N CA 0.099 53.261 53.050 0.188 0.000 0.963 46 N CB 0.361 38.958 38.487 0.184 0.000 1.276 46 N HN 0.444 nan 8.380 nan 0.000 0.510 47 N N 0.724 119.544 118.700 0.201 0.000 2.525 47 N HA 0.442 5.182 4.740 -0.000 0.000 0.288 47 N C -1.017 174.451 175.510 -0.071 0.000 1.242 47 N CA -0.378 52.757 53.050 0.143 0.000 0.905 47 N CB 1.326 39.852 38.487 0.065 0.000 1.258 47 N HN 0.251 nan 8.380 nan 0.000 0.551 48 F N 0.249 119.910 119.950 -0.482 0.000 2.540 48 F HA 0.389 4.916 4.527 -0.000 0.000 0.317 48 F C -0.789 174.895 175.800 -0.194 0.000 1.104 48 F CA -0.486 57.174 58.000 -0.567 0.000 0.913 48 F CB 1.243 39.507 39.000 -1.227 0.000 1.170 48 F HN 0.399 nan 8.300 nan 0.000 0.450 49 H N 5.774 124.287 119.070 -0.928 0.000 3.083 49 H HA 0.636 5.192 4.556 -0.000 0.000 0.339 49 H C -2.017 172.821 175.328 -0.817 0.000 1.020 49 H CA -0.816 54.815 56.048 -0.695 0.000 1.360 49 H CB 1.866 31.387 29.762 -0.403 0.000 1.811 49 H HN 0.665 nan 8.280 nan 0.000 0.493 50 V N 1.919 121.332 119.914 -0.835 0.000 3.087 50 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 50 V C -1.892 173.819 176.094 -0.638 0.000 1.187 50 V CA -0.892 60.972 62.300 -0.726 0.000 0.999 50 V CB 1.868 33.370 31.823 -0.534 0.000 1.049 50 V HN 0.545 nan 8.190 nan 0.000 0.431 51 Y N 2.712 122.833 120.300 -0.299 0.000 2.377 51 Y HA 0.839 5.389 4.550 -0.000 0.000 0.339 51 Y C -0.022 175.783 175.900 -0.159 0.000 1.011 51 Y CA -0.874 57.122 58.100 -0.172 0.000 1.093 51 Y CB 2.001 40.385 38.460 -0.127 0.000 1.201 51 Y HN 0.627 nan 8.280 nan 0.000 0.455 52 L N 2.757 124.016 121.223 0.060 0.000 2.354 52 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 52 L C -0.399 176.484 176.870 0.022 0.000 1.005 52 L CA -1.279 53.574 54.840 0.021 0.000 0.819 52 L CB 2.041 44.130 42.059 0.049 0.000 1.311 52 L HN 0.461 nan 8.230 nan 0.000 0.423 53 K N 4.026 124.427 120.400 0.002 0.000 2.338 53 K HA 0.202 4.522 4.320 -0.000 0.000 0.290 53 K C -1.660 174.959 176.600 0.032 0.000 1.069 53 K CA -1.254 55.033 56.287 0.001 0.000 0.941 53 K CB 1.060 33.549 32.500 -0.017 0.000 1.023 53 K HN 0.284 nan 8.250 nan 0.000 0.477 54 P HA -0.074 nan 4.420 nan 0.000 0.221 54 P C -0.747 176.583 177.300 0.050 0.000 1.155 54 P CA 0.720 63.857 63.100 0.061 0.000 0.812 54 P CB 0.187 31.936 31.700 0.082 0.000 0.801 55 D N -0.091 120.331 120.400 0.037 0.000 2.907 55 D HA -0.139 4.501 4.640 -0.000 0.000 0.226 55 D C 0.248 176.567 176.300 0.032 0.000 1.141 55 D CA 1.138 55.155 54.000 0.028 0.000 0.779 55 D CB -1.083 39.731 40.800 0.024 0.000 1.095 55 D HN 0.545 nan 8.370 nan 0.000 0.430 56 R N -1.588 118.937 120.500 0.042 0.000 2.712 56 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 56 R C -1.125 175.211 176.300 0.060 0.000 1.032 56 R CA -0.970 55.155 56.100 0.042 0.000 0.874 56 R CB 0.683 31.007 30.300 0.039 0.000 1.256 56 R HN -0.059 nan 8.270 nan 0.000 0.468 57 L N 1.409 122.666 121.223 0.058 0.000 2.418 57 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 57 L C -0.009 176.934 176.870 0.122 0.000 1.143 57 L CA -1.190 53.694 54.840 0.074 0.000 0.809 57 L CB 1.466 43.556 42.059 0.051 0.000 1.124 57 L HN 0.357 nan 8.230 nan 0.000 0.456 58 V N 1.434 121.440 119.914 0.152 0.000 2.530 58 V HA 0.050 4.170 4.120 -0.000 0.000 0.282 58 V C -0.004 176.214 176.094 0.206 0.000 1.048 58 V CA -0.541 61.898 62.300 0.232 0.000 0.997 58 V CB 1.124 33.137 31.823 0.317 0.000 0.987 58 V HN 0.615 nan 8.190 nan 0.000 0.477 59 D N 6.162 126.706 120.400 0.240 0.000 2.399 59 D HA 0.158 4.798 4.640 -0.000 0.000 0.241 59 D C -1.379 175.016 176.300 0.158 0.000 1.133 59 D CA -1.534 52.579 54.000 0.188 0.000 0.890 59 D CB 1.289 42.221 40.800 0.221 0.000 1.201 59 D HN 0.266 nan 8.370 nan 0.000 0.432 60 P HA -0.191 nan 4.420 nan 0.000 0.216 60 P C 1.231 178.596 177.300 0.108 0.000 1.157 60 P CA 1.234 64.396 63.100 0.104 0.000 0.880 60 P CB 0.329 32.066 31.700 0.063 0.000 0.791 61 E N -0.536 119.708 120.200 0.073 0.000 2.058 61 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 61 E C 1.926 178.514 176.600 -0.021 0.000 0.997 61 E CA 1.404 57.823 56.400 0.032 0.000 0.801 61 E CB -0.553 29.168 29.700 0.034 0.000 0.746 61 E HN 0.079 nan 8.360 nan 0.000 0.450 62 A N 0.474 123.292 122.820 -0.002 0.000 1.902 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 62 A C 2.004 179.223 177.584 -0.608 0.000 1.181 62 A CA 1.315 53.275 52.037 -0.130 0.000 0.623 62 A CB -0.894 18.196 19.000 0.151 0.000 0.818 62 A HN 0.527 nan 8.150 nan 0.000 0.443 63 F N 1.264 120.983 119.950 -0.385 0.000 2.216 63 F HA -0.003 4.524 4.527 0.000 0.000 0.300 63 F C 2.188 177.811 175.800 -0.294 0.000 1.085 63 F CA 1.244 59.029 58.000 -0.357 0.000 1.326 63 F CB -0.460 38.510 39.000 -0.051 0.000 1.027 63 F HN 0.198 nan 8.300 nan 0.000 0.497 64 G N -0.426 108.285 108.800 -0.149 0.000 2.443 64 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 64 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 64 G C 1.589 176.342 174.900 -0.244 0.000 1.131 64 G CA 1.130 46.144 45.100 -0.144 0.000 0.775 64 G HN 0.349 nan 8.290 nan 0.000 0.547 65 V N 0.869 120.594 119.914 -0.316 0.000 2.341 65 V HA -0.010 4.110 4.120 -0.000 0.000 0.240 65 V C 2.337 178.297 176.094 -0.223 0.000 1.035 65 V CA 2.073 64.232 62.300 -0.234 0.000 1.033 65 V CB -0.461 31.259 31.823 -0.172 0.000 0.678 65 V HN 0.683 nan 8.190 nan 0.000 0.464 66 H N -0.172 118.811 119.070 -0.144 0.000 2.547 66 H HA 0.373 4.929 4.556 -0.000 0.000 0.272 66 H C 1.552 176.720 175.328 -0.266 0.000 0.971 66 H CA 0.314 56.281 56.048 -0.136 0.000 1.245 66 H CB -0.536 29.201 29.762 -0.040 0.000 1.440 66 H HN 0.390 nan 8.280 nan 0.000 0.540 67 G N 0.934 109.441 108.800 -0.488 0.000 2.249 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 67 G C -0.150 174.568 174.900 -0.303 0.000 1.036 67 G CA 0.470 45.028 45.100 -0.903 0.000 0.824 67 G HN 0.507 nan 8.290 nan 0.000 0.504 68 I N 0.985 121.698 120.570 0.238 0.000 2.312 68 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 68 I C 0.859 177.269 176.117 0.488 0.000 1.008 68 I CA -0.556 60.875 61.300 0.220 0.000 1.226 68 I CB 1.542 39.550 38.000 0.015 0.000 1.371 68 I HN 0.284 nan 8.210 nan 0.000 0.468 69 A N 5.015 128.067 122.820 0.387 0.000 2.340 69 A HA 0.204 4.524 4.320 -0.000 0.000 0.268 69 A C 0.914 178.622 177.584 0.207 0.000 1.100 69 A CA -0.450 51.765 52.037 0.297 0.000 0.803 69 A CB 0.335 19.441 19.000 0.176 0.000 1.043 69 A HN 0.786 nan 8.150 nan 0.000 0.488 70 D N 1.316 121.788 120.400 0.120 0.000 2.123 70 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 70 D C 1.405 177.746 176.300 0.069 0.000 0.992 70 D CA 1.869 55.920 54.000 0.086 0.000 0.833 70 D CB -0.029 40.796 40.800 0.043 0.000 0.954 70 D HN 0.756 nan 8.370 nan 0.000 0.455 71 E N 0.117 120.355 120.200 0.062 0.000 2.171 71 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 71 E C 1.714 178.363 176.600 0.081 0.000 0.997 71 E CA 0.537 56.969 56.400 0.053 0.000 0.810 71 E CB -0.319 29.407 29.700 0.044 0.000 0.738 71 E HN 0.274 nan 8.360 nan 0.000 0.467 72 F N 0.241 120.158 119.950 -0.055 0.000 2.206 72 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 72 F C 1.512 177.245 175.800 -0.112 0.000 1.090 72 F CA 0.978 58.913 58.000 -0.108 0.000 1.323 72 F CB 0.096 38.998 39.000 -0.163 0.000 1.028 72 F HN -0.054 nan 8.300 nan 0.000 0.492 73 L N -0.418 120.754 121.223 -0.085 0.000 2.395 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.218 73 L C 2.223 179.013 176.870 -0.133 0.000 1.130 73 L CA 0.247 54.998 54.840 -0.150 0.000 0.826 73 L CB -0.632 41.423 42.059 -0.006 0.000 0.941 73 L HN 0.185 nan 8.230 nan 0.000 0.451 74 L N 0.746 121.910 121.223 -0.098 0.000 2.043 74 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 74 L C 1.890 178.704 176.870 -0.094 0.000 1.075 74 L CA 1.571 56.367 54.840 -0.073 0.000 0.752 74 L CB -0.536 41.494 42.059 -0.048 0.000 0.891 74 L HN 0.501 nan 8.230 nan 0.000 0.432 75 D N -1.648 118.667 120.400 -0.143 0.000 2.342 75 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 75 D C 0.453 176.660 176.300 -0.155 0.000 1.101 75 D CA -0.029 53.892 54.000 -0.132 0.000 0.837 75 D CB 0.112 40.833 40.800 -0.131 0.000 0.938 75 D HN 0.023 nan 8.370 nan 0.000 0.508 76 K N 1.869 122.164 120.400 -0.176 0.000 2.098 76 K HA 0.362 4.682 4.320 -0.000 0.000 0.257 76 K C -2.198 174.348 176.600 -0.091 0.000 0.999 76 K CA -1.865 54.325 56.287 -0.161 0.000 0.924 76 K CB 0.711 33.099 32.500 -0.188 0.000 1.028 76 K HN 0.114 nan 8.250 nan 0.000 0.466 77 P HA 0.040 nan 4.420 nan 0.000 0.274 77 P C -0.203 177.082 177.300 -0.026 0.000 1.246 77 P CA -0.197 62.873 63.100 -0.049 0.000 0.795 77 P CB 0.408 32.075 31.700 -0.056 0.000 1.006 78 T N -2.143 112.409 114.554 -0.002 0.000 2.862 78 T HA 0.207 4.557 4.350 -0.000 0.000 0.276 78 T C 0.966 175.702 174.700 0.060 0.000 0.974 78 T CA -0.447 61.678 62.100 0.041 0.000 0.966 78 T CB 0.185 69.083 68.868 0.051 0.000 1.072 78 T HN 0.268 nan 8.240 nan 0.000 0.538 79 F N 1.196 121.130 119.950 -0.026 0.000 2.171 79 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 79 F C 2.581 178.395 175.800 0.023 0.000 1.090 79 F CA 1.621 59.603 58.000 -0.029 0.000 1.293 79 F CB -0.887 38.074 39.000 -0.065 0.000 1.013 79 F HN 0.748 nan 8.300 nan 0.000 0.486 80 A N 0.128 123.048 122.820 0.167 0.000 1.908 80 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 80 A C 2.114 179.702 177.584 0.007 0.000 1.181 80 A CA 2.046 54.147 52.037 0.107 0.000 0.627 80 A CB -0.920 18.142 19.000 0.104 0.000 0.818 80 A HN 0.555 nan 8.150 nan 0.000 0.445 81 E N -0.611 119.584 120.200 -0.008 0.000 2.110 81 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 81 E C 1.871 178.447 176.600 -0.040 0.000 0.988 81 E CA 1.589 57.977 56.400 -0.020 0.000 0.804 81 E CB -0.204 29.486 29.700 -0.017 0.000 0.745 81 E HN 0.678 nan 8.360 nan 0.000 0.458 82 V N -2.793 117.063 119.914 -0.097 0.000 3.650 82 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 82 V C 1.999 178.039 176.094 -0.090 0.000 1.281 82 V CA 0.656 62.916 62.300 -0.068 0.000 1.120 82 V CB 0.229 32.010 31.823 -0.071 0.000 0.856 82 V HN 0.142 nan 8.190 nan 0.000 0.443 83 A N 1.400 124.080 122.820 -0.235 0.000 1.881 83 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 83 A C 1.973 179.614 177.584 0.096 0.000 1.215 83 A CA 2.690 54.650 52.037 -0.129 0.000 0.648 83 A CB -1.035 17.966 19.000 0.002 0.000 0.832 83 A HN 0.582 nan 8.150 nan 0.000 0.455 84 D N -1.176 119.247 120.400 0.039 0.000 2.144 84 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 84 D C 1.936 178.245 176.300 0.014 0.000 0.984 84 D CA 1.479 55.483 54.000 0.007 0.000 0.834 84 D CB -0.287 40.508 40.800 -0.008 0.000 0.955 84 D HN 0.762 nan 8.370 nan 0.000 0.465 85 E N -0.359 119.879 120.200 0.062 0.000 2.047 85 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 85 E C 2.024 178.652 176.600 0.046 0.000 0.987 85 E CA 0.406 56.864 56.400 0.098 0.000 0.799 85 E CB -0.125 29.688 29.700 0.190 0.000 0.752 85 E HN 0.090 nan 8.360 nan 0.000 0.449 86 F N 1.383 121.248 119.950 -0.141 0.000 2.095 86 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 86 F C 2.075 177.782 175.800 -0.154 0.000 1.104 86 F CA 1.636 59.419 58.000 -0.362 0.000 1.232 86 F CB -0.416 38.511 39.000 -0.121 0.000 0.987 86 F HN 0.044 nan 8.300 nan 0.000 0.475 87 M N -0.318 119.208 119.600 -0.123 0.000 2.175 87 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 87 M C 1.735 177.892 176.300 -0.238 0.000 1.063 87 M CA 1.694 56.831 55.300 -0.271 0.000 1.119 87 M CB -0.651 31.754 32.600 -0.325 0.000 1.377 87 M HN 0.017 nan 8.290 nan 0.000 0.415 88 D N -0.279 120.032 120.400 -0.148 0.000 2.117 88 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 88 D C 1.684 177.927 176.300 -0.095 0.000 0.987 88 D CA 1.286 55.222 54.000 -0.106 0.000 0.829 88 D CB -0.353 40.424 40.800 -0.038 0.000 0.961 88 D HN 0.362 nan 8.370 nan 0.000 0.460 89 Y N 1.415 121.579 120.300 -0.227 0.000 2.145 89 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 89 Y C 2.127 177.926 175.900 -0.168 0.000 1.145 89 Y CA 1.420 59.392 58.100 -0.213 0.000 1.148 89 Y CB -0.177 38.028 38.460 -0.424 0.000 0.981 89 Y HN 0.052 nan 8.280 nan 0.000 0.507 90 I N -1.559 118.878 120.570 -0.222 0.000 3.228 90 I HA 0.115 4.285 4.170 -0.000 0.000 0.279 90 I C 1.176 177.235 176.117 -0.098 0.000 1.221 90 I CA 0.069 61.254 61.300 -0.192 0.000 1.458 90 I CB -0.462 37.447 38.000 -0.152 0.000 1.105 90 I HN -0.117 nan 8.210 nan 0.000 0.445 91 R N 2.562 123.011 120.500 -0.086 0.000 2.494 91 R HA 0.039 4.379 4.340 -0.000 0.000 0.291 91 R C 1.213 177.509 176.300 -0.007 0.000 0.953 91 R CA 1.440 57.537 56.100 -0.006 0.000 1.098 91 R CB -0.069 30.138 30.300 -0.155 0.000 0.911 91 R HN 0.668 nan 8.270 nan 0.000 0.407 92 G N 1.928 110.772 108.800 0.073 0.000 2.184 92 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 92 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 92 G C 0.089 174.980 174.900 -0.015 0.000 0.975 92 G CA 0.259 45.370 45.100 0.019 0.000 0.642 92 G HN 0.937 nan 8.290 nan 0.000 0.536 93 A N -0.307 122.493 122.820 -0.034 0.000 2.252 93 A HA 0.723 5.042 4.320 -0.000 0.000 0.305 93 A C 0.376 177.938 177.584 -0.036 0.000 1.097 93 A CA 0.281 52.288 52.037 -0.051 0.000 0.849 93 A CB 0.655 19.599 19.000 -0.094 0.000 1.142 93 A HN 0.548 nan 8.150 nan 0.000 0.499 94 E N 1.005 121.188 120.200 -0.029 0.000 2.130 94 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 94 E C -1.251 175.334 176.600 -0.026 0.000 1.018 94 E CA -0.239 56.147 56.400 -0.023 0.000 0.817 94 E CB 0.390 30.086 29.700 -0.006 0.000 1.078 94 E HN 0.542 nan 8.360 nan 0.000 0.396 95 L N 4.450 125.655 121.223 -0.029 0.000 2.292 95 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 95 L C -0.538 176.304 176.870 -0.046 0.000 1.065 95 L CA -0.874 53.958 54.840 -0.014 0.000 0.806 95 L CB 1.544 43.608 42.059 0.009 0.000 1.175 95 L HN 0.360 nan 8.230 nan 0.000 0.431 96 V N 5.624 125.493 119.914 -0.075 0.000 2.326 96 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 96 V C -0.066 175.978 176.094 -0.082 0.000 1.015 96 V CA -0.217 61.971 62.300 -0.185 0.000 0.823 96 V CB 1.454 33.023 31.823 -0.424 0.000 1.009 96 V HN 0.514 nan 8.190 nan 0.000 0.436 97 I N 3.260 123.818 120.570 -0.019 0.000 2.545 97 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 97 I C -0.555 175.636 176.117 0.124 0.000 1.040 97 I CA -0.922 60.423 61.300 0.075 0.000 1.068 97 I CB 2.231 40.299 38.000 0.115 0.000 1.251 97 I HN 0.501 nan 8.210 nan 0.000 0.424 98 H N 5.743 124.831 119.070 0.029 0.000 2.944 98 H HA 0.162 4.718 4.556 -0.000 0.000 0.278 98 H C 0.190 175.547 175.328 0.048 0.000 1.083 98 H CA 0.593 56.662 56.048 0.034 0.000 1.479 98 H CB 0.091 29.870 29.762 0.029 0.000 1.486 98 H HN 0.585 nan 8.280 nan 0.000 0.493 99 N N 2.654 121.298 118.700 -0.093 0.000 2.771 99 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 99 N C 0.886 176.448 175.510 0.086 0.000 1.069 99 N CA 0.696 53.721 53.050 -0.041 0.000 0.688 99 N CB -1.183 37.267 38.487 -0.062 0.000 0.928 99 N HN 0.732 nan 8.380 nan 0.000 0.551 100 A N 0.499 123.366 122.820 0.079 0.000 1.954 100 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 100 A C 2.454 180.130 177.584 0.154 0.000 1.199 100 A CA 2.866 54.972 52.037 0.115 0.000 0.657 100 A CB -1.240 17.800 19.000 0.066 0.000 0.823 100 A HN 1.201 nan 8.150 nan 0.000 0.463 101 A N -1.742 121.155 122.820 0.128 0.000 2.024 101 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 101 A C 1.977 179.692 177.584 0.218 0.000 1.164 101 A CA 1.644 53.768 52.037 0.145 0.000 0.643 101 A CB -0.672 18.386 19.000 0.097 0.000 0.806 101 A HN 0.812 nan 8.150 nan 0.000 0.451 102 F N 1.384 121.378 119.950 0.075 0.000 2.075 102 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 102 F C 1.707 177.773 175.800 0.443 0.000 1.113 102 F CA 2.342 60.422 58.000 0.133 0.000 1.218 102 F CB -0.383 38.653 39.000 0.060 0.000 0.984 102 F HN 0.307 nan 8.300 nan 0.000 0.472 103 D N 0.569 121.219 120.400 0.416 0.000 2.117 103 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 103 D C 2.404 178.842 176.300 0.229 0.000 0.982 103 D CA 1.454 55.636 54.000 0.304 0.000 0.828 103 D CB -0.178 40.821 40.800 0.330 0.000 0.967 103 D HN 0.197 nan 8.370 nan 0.000 0.464 104 I N 1.277 121.969 120.570 0.202 0.000 2.179 104 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 104 I C 2.595 178.773 176.117 0.101 0.000 1.088 104 I CA 1.443 62.831 61.300 0.147 0.000 1.357 104 I CB -1.616 36.449 38.000 0.109 0.000 1.051 104 I HN 0.071 nan 8.210 nan 0.000 0.409 105 G N 0.512 109.396 108.800 0.141 0.000 2.491 105 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 105 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 105 G C 1.703 176.381 174.900 -0.370 0.000 1.180 105 G CA 0.642 45.758 45.100 0.026 0.000 0.774 105 G HN 0.228 nan 8.290 nan 0.000 0.562 106 F N 0.433 120.249 119.950 -0.224 0.000 2.134 106 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 106 F C 2.988 178.636 175.800 -0.253 0.000 1.097 106 F CA 1.386 59.225 58.000 -0.269 0.000 1.264 106 F CB -0.177 38.683 39.000 -0.233 0.000 1.001 106 F HN 0.050 nan 8.300 nan 0.000 0.479 107 M N -0.425 119.201 119.600 0.044 0.000 2.067 107 M HA -0.235 4.244 4.480 -0.000 0.000 0.260 107 M C 1.834 178.077 176.300 -0.095 0.000 1.069 107 M CA 1.745 57.026 55.300 -0.032 0.000 1.117 107 M CB -0.526 32.211 32.600 0.228 0.000 1.334 107 M HN -0.069 nan 8.290 nan 0.000 0.407 108 D N -0.657 119.776 120.400 0.055 0.000 2.178 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 108 D C 1.692 177.971 176.300 -0.035 0.000 0.980 108 D CA 1.207 55.285 54.000 0.130 0.000 0.842 108 D CB -0.352 40.479 40.800 0.051 0.000 0.948 108 D HN 0.369 nan 8.370 nan 0.000 0.472 109 Y N 2.111 122.133 120.300 -0.464 0.000 2.114 109 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 109 Y C 2.085 177.759 175.900 -0.377 0.000 1.143 109 Y CA 1.480 59.234 58.100 -0.576 0.000 1.135 109 Y CB -0.148 37.673 38.460 -1.064 0.000 0.980 109 Y HN -0.151 nan 8.280 nan 0.000 0.499 110 E N -0.347 119.481 120.200 -0.619 0.000 2.085 110 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 110 E C 2.147 178.398 176.600 -0.582 0.000 0.994 110 E CA 1.345 57.177 56.400 -0.947 0.000 0.801 110 E CB -0.636 27.990 29.700 -1.790 0.000 0.743 110 E HN 0.465 nan 8.360 nan 0.000 0.453 111 F N 1.496 121.315 119.950 -0.218 0.000 2.134 111 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 111 F C 2.838 178.639 175.800 0.002 0.000 1.097 111 F CA 1.397 59.460 58.000 0.105 0.000 1.264 111 F CB -1.042 38.073 39.000 0.190 0.000 1.001 111 F HN 0.012 nan 8.300 nan 0.000 0.479 112 S N 0.071 115.833 115.700 0.103 0.000 2.402 112 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 112 S C 1.996 176.571 174.600 -0.042 0.000 1.021 112 S CA 0.893 59.110 58.200 0.028 0.000 0.974 112 S CB -1.003 62.198 63.200 0.002 0.000 0.800 112 S HN 0.426 nan 8.310 nan 0.000 0.484 113 L N 0.642 121.766 121.223 -0.165 0.000 2.362 113 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 113 L C 1.992 178.838 176.870 -0.040 0.000 1.134 113 L CA 0.691 55.428 54.840 -0.172 0.000 0.807 113 L CB -0.543 41.315 42.059 -0.335 0.000 0.927 113 L HN 0.369 nan 8.230 nan 0.000 0.447 114 L N -0.460 120.789 121.223 0.043 0.000 2.554 114 L HA -0.032 4.308 4.340 -0.000 0.000 0.226 114 L C 0.616 177.522 176.870 0.060 0.000 1.137 114 L CA 0.112 55.008 54.840 0.092 0.000 0.863 114 L CB -0.410 41.764 42.059 0.191 0.000 0.985 114 L HN 0.204 nan 8.230 nan 0.000 0.451 115 K N 1.286 121.711 120.400 0.042 0.000 3.490 115 K HA -0.224 4.096 4.320 -0.000 0.000 0.273 115 K C 0.342 176.961 176.600 0.031 0.000 0.916 115 K CA 0.466 56.770 56.287 0.030 0.000 0.718 115 K CB -1.114 31.398 32.500 0.019 0.000 1.477 115 K HN 0.427 nan 8.250 nan 0.000 0.452 116 R N 0.471 120.994 120.500 0.038 0.000 2.629 116 R HA 0.032 4.372 4.340 -0.000 0.000 0.408 116 R C -0.521 175.783 176.300 0.007 0.000 1.057 116 R CA -0.488 55.626 56.100 0.022 0.000 1.119 116 R CB 0.494 30.812 30.300 0.029 0.000 1.403 116 R HN 0.231 nan 8.270 nan 0.000 0.576 117 D N 0.990 121.397 120.400 0.013 0.000 2.911 117 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 117 D C -0.303 175.993 176.300 -0.008 0.000 1.164 117 D CA 1.044 55.047 54.000 0.005 0.000 0.782 117 D CB -1.037 39.761 40.800 -0.003 0.000 1.094 117 D HN 0.374 nan 8.370 nan 0.000 0.425 118 I N 1.661 122.226 120.570 -0.008 0.000 2.668 118 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 118 I C -0.932 175.182 176.117 -0.005 0.000 1.168 118 I CA -0.920 60.343 61.300 -0.061 0.000 1.424 118 I CB 0.274 38.206 38.000 -0.112 0.000 1.377 118 I HN -0.092 nan 8.210 nan 0.000 0.560 119 P HA 0.156 nan 4.420 nan 0.000 0.274 119 P C -0.818 176.569 177.300 0.145 0.000 1.256 119 P CA -0.612 62.538 63.100 0.084 0.000 0.795 119 P CB 0.658 32.421 31.700 0.105 0.000 1.038 120 K N -0.023 120.425 120.400 0.081 0.000 2.380 120 K HA 0.061 4.381 4.320 -0.000 0.000 0.267 120 K C 1.646 178.149 176.600 -0.162 0.000 0.990 120 K CA 0.167 56.468 56.287 0.023 0.000 0.946 120 K CB -0.044 32.453 32.500 -0.005 0.000 0.937 120 K HN 0.379 nan 8.250 nan 0.000 0.491 121 T N 1.554 115.949 114.554 -0.265 0.000 2.720 121 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 121 T C 1.403 175.600 174.700 -0.839 0.000 1.037 121 T CA 1.916 63.534 62.100 -0.803 0.000 1.144 121 T CB -0.330 68.371 68.868 -0.278 0.000 0.864 121 T HN 0.706 nan 8.240 nan 0.000 0.444 122 N N 1.838 120.315 118.700 -0.371 0.000 2.609 122 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 122 N C 1.458 176.845 175.510 -0.205 0.000 1.157 122 N CA 1.347 54.248 53.050 -0.248 0.000 0.918 122 N CB -0.861 37.555 38.487 -0.118 0.000 0.978 122 N HN 0.562 nan 8.380 nan 0.000 0.448 123 T N -3.562 110.856 114.554 -0.226 0.000 3.054 123 T HA 0.063 4.413 4.350 -0.000 0.000 0.259 123 T C 0.948 175.657 174.700 0.015 0.000 1.092 123 T CA 0.127 62.189 62.100 -0.063 0.000 1.121 123 T CB -0.594 68.288 68.868 0.023 0.000 0.912 123 T HN 0.303 nan 8.240 nan 0.000 0.489 124 F N -0.370 119.546 119.950 -0.057 0.000 2.729 124 F HA 0.745 5.272 4.527 0.000 0.000 0.315 124 F C -0.149 175.607 175.800 -0.073 0.000 1.102 124 F CA -2.025 55.930 58.000 -0.074 0.000 1.204 124 F CB -0.251 38.685 39.000 -0.107 0.000 1.052 124 F HN 0.089 nan 8.300 nan 0.000 0.551 125 C N 1.472 120.632 119.300 -0.232 0.000 2.880 125 C HA 0.454 4.914 4.460 -0.000 0.000 0.320 125 C C -0.594 174.318 174.990 -0.131 0.000 1.176 125 C CA -1.342 57.581 59.018 -0.157 0.000 1.390 125 C CB 1.803 29.403 27.740 -0.234 0.000 1.846 125 C HN 0.401 nan 8.230 nan 0.000 0.478 126 K N 1.858 122.216 120.400 -0.071 0.000 2.205 126 K HA 0.661 4.981 4.320 -0.000 0.000 0.279 126 K C -1.161 175.408 176.600 -0.050 0.000 1.027 126 K CA -0.150 56.107 56.287 -0.051 0.000 0.932 126 K CB 0.826 33.311 32.500 -0.026 0.000 1.032 126 K HN 0.545 nan 8.250 nan 0.000 0.466 127 V N 3.776 123.664 119.914 -0.042 0.000 2.378 127 V HA 0.239 4.359 4.120 -0.000 0.000 0.288 127 V C -0.560 175.526 176.094 -0.015 0.000 1.016 127 V CA -0.669 61.614 62.300 -0.029 0.000 0.840 127 V CB 1.687 33.494 31.823 -0.026 0.000 0.994 127 V HN 0.839 nan 8.190 nan 0.000 0.431 128 T N 3.352 117.892 114.554 -0.023 0.000 2.786 128 T HA 0.258 4.608 4.350 -0.000 0.000 0.283 128 T C -0.513 174.170 174.700 -0.028 0.000 0.992 128 T CA -0.342 61.745 62.100 -0.021 0.000 0.954 128 T CB 1.166 70.012 68.868 -0.037 0.000 0.934 128 T HN 0.671 nan 8.240 nan 0.000 0.440 129 D N 2.391 122.793 120.400 0.004 0.000 2.393 129 D HA 0.128 4.768 4.640 -0.000 0.000 0.232 129 D C 1.476 177.796 176.300 0.034 0.000 1.192 129 D CA -0.317 53.690 54.000 0.010 0.000 0.882 129 D CB 0.814 41.619 40.800 0.008 0.000 1.038 129 D HN 0.507 nan 8.370 nan 0.000 0.499 130 S N 3.311 119.042 115.700 0.052 0.000 2.419 130 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 130 S C 1.838 176.572 174.600 0.224 0.000 1.019 130 S CA 0.282 58.599 58.200 0.196 0.000 0.982 130 S CB -0.134 63.209 63.200 0.239 0.000 0.789 130 S HN 0.476 nan 8.310 nan 0.000 0.490 131 L N 1.864 123.042 121.223 -0.075 0.000 2.156 131 L HA 0.283 4.623 4.340 -0.000 0.000 0.208 131 L C 2.555 179.403 176.870 -0.036 0.000 1.095 131 L CA 1.326 56.000 54.840 -0.277 0.000 0.770 131 L CB -1.234 40.490 42.059 -0.557 0.000 0.914 131 L HN 0.336 nan 8.230 nan 0.000 0.439 132 A N -1.173 121.645 122.820 -0.003 0.000 1.930 132 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 132 A C 2.213 179.830 177.584 0.055 0.000 1.175 132 A CA 1.795 53.845 52.037 0.022 0.000 0.627 132 A CB -0.939 18.075 19.000 0.022 0.000 0.815 132 A HN 0.277 nan 8.150 nan 0.000 0.443 133 V N -0.107 119.870 119.914 0.104 0.000 2.358 133 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 133 V C 3.030 179.187 176.094 0.104 0.000 1.047 133 V CA 1.848 64.217 62.300 0.116 0.000 1.035 133 V CB -1.292 30.659 31.823 0.212 0.000 0.658 133 V HN 0.602 nan 8.190 nan 0.000 0.452 134 A N 0.073 123.005 122.820 0.186 0.000 1.877 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 134 A C 2.370 180.058 177.584 0.174 0.000 1.186 134 A CA 1.758 53.953 52.037 0.262 0.000 0.620 134 A CB -0.542 18.680 19.000 0.370 0.000 0.822 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 R N -0.833 119.734 120.500 0.111 0.000 2.193 135 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 135 R C 2.100 178.414 176.300 0.023 0.000 1.110 135 R CA 1.539 57.682 56.100 0.073 0.000 0.988 135 R CB -0.149 30.174 30.300 0.039 0.000 0.871 135 R HN 0.570 nan 8.270 nan 0.000 0.458 136 K N -0.062 120.332 120.400 -0.011 0.000 2.262 136 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 136 K C 1.778 178.289 176.600 -0.147 0.000 1.049 136 K CA 0.512 56.767 56.287 -0.053 0.000 0.979 136 K CB 0.318 32.797 32.500 -0.036 0.000 0.773 136 K HN 0.039 nan 8.250 nan 0.000 0.474 137 M N -0.574 118.861 119.600 -0.275 0.000 2.394 137 M HA 0.092 4.572 4.480 -0.000 0.000 0.266 137 M C -0.277 175.459 176.300 -0.940 0.000 1.098 137 M CA 0.822 55.718 55.300 -0.673 0.000 1.149 137 M CB 0.595 32.612 32.600 -0.971 0.000 1.369 137 M HN -0.052 nan 8.290 nan 0.000 0.450 138 F N 0.796 120.768 119.950 0.037 0.000 2.564 138 F HA 0.349 4.876 4.527 -0.000 0.000 0.329 138 F C -2.295 173.515 175.800 0.018 0.000 1.458 138 F CA -3.196 54.816 58.000 0.021 0.000 1.117 138 F CB -0.291 38.720 39.000 0.019 0.000 1.383 138 F HN -0.148 nan 8.300 nan 0.000 0.571 139 P HA 0.122 nan 4.420 nan 0.000 0.264 139 P C 0.963 178.308 177.300 0.075 0.000 1.193 139 P CA 1.183 64.322 63.100 0.066 0.000 0.763 139 P CB 1.289 33.005 31.700 0.027 0.000 0.810 140 G N 1.778 110.615 108.800 0.060 0.000 2.179 140 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 140 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 140 G C 0.137 175.066 174.900 0.049 0.000 0.977 140 G CA 0.069 45.197 45.100 0.046 0.000 0.641 140 G HN 0.569 nan 8.290 nan 0.000 0.533 141 K N 0.073 120.518 120.400 0.074 0.000 2.123 141 K HA 0.516 4.836 4.320 -0.000 0.000 0.248 141 K C 0.499 177.127 176.600 0.046 0.000 0.969 141 K CA -1.172 55.146 56.287 0.052 0.000 0.882 141 K CB 1.098 33.629 32.500 0.052 0.000 1.080 141 K HN 0.302 nan 8.250 nan 0.000 0.441 142 R N 1.796 122.305 120.500 0.016 0.000 2.458 142 R HA -0.004 4.336 4.340 -0.000 0.000 0.303 142 R C -0.100 176.223 176.300 0.039 0.000 1.013 142 R CA 0.411 56.522 56.100 0.019 0.000 1.026 142 R CB 0.119 30.418 30.300 -0.002 0.000 0.948 142 R HN 0.436 nan 8.270 nan 0.000 0.417 143 N N 1.945 120.693 118.700 0.081 0.000 2.351 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.254 143 N C -0.577 175.073 175.510 0.235 0.000 1.241 143 N CA 0.009 53.150 53.050 0.152 0.000 0.883 143 N CB 0.932 39.530 38.487 0.185 0.000 1.202 143 N HN 0.613 nan 8.380 nan 0.000 0.512 144 S N -0.212 115.581 115.700 0.155 0.000 2.606 144 S HA 0.106 4.576 4.470 -0.000 0.000 0.257 144 S C 1.514 176.200 174.600 0.143 0.000 1.327 144 S CA -0.477 57.832 58.200 0.182 0.000 0.984 144 S CB 0.981 64.226 63.200 0.075 0.000 0.941 144 S HN 0.064 nan 8.310 nan 0.000 0.576 145 L N 0.815 122.069 121.223 0.052 0.000 2.046 145 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 145 L C 2.137 178.981 176.870 -0.043 0.000 1.077 145 L CA 2.398 57.172 54.840 -0.109 0.000 0.747 145 L CB -1.300 40.685 42.059 -0.122 0.000 0.896 145 L HN 0.987 nan 8.230 nan 0.000 0.432 146 D N -0.897 119.492 120.400 -0.019 0.000 2.097 146 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 146 D C 2.139 178.428 176.300 -0.018 0.000 0.989 146 D CA 1.472 55.460 54.000 -0.021 0.000 0.827 146 D CB -0.032 40.756 40.800 -0.021 0.000 0.966 146 D HN 0.411 nan 8.370 nan 0.000 0.456 147 A N 0.115 122.929 122.820 -0.009 0.000 1.883 147 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 147 A C 2.410 179.969 177.584 -0.041 0.000 1.186 147 A CA 1.273 53.293 52.037 -0.027 0.000 0.624 147 A CB -0.967 18.025 19.000 -0.013 0.000 0.822 147 A HN 0.393 nan 8.150 nan 0.000 0.444 148 L N -0.969 120.259 121.223 0.008 0.000 2.131 148 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 148 L C 2.665 179.595 176.870 0.101 0.000 1.092 148 L CA 1.045 55.924 54.840 0.066 0.000 0.759 148 L CB -0.594 41.548 42.059 0.138 0.000 0.903 148 L HN 0.501 nan 8.230 nan 0.000 0.435 149 C N -0.465 118.861 119.300 0.042 0.000 2.425 149 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 149 C C 3.111 178.110 174.990 0.014 0.000 1.280 149 C CA 0.769 59.812 59.018 0.041 0.000 1.744 149 C CB -0.937 26.804 27.740 0.001 0.000 1.989 149 C HN 0.620 nan 8.230 nan 0.000 0.491 150 A N 0.307 123.108 122.820 -0.031 0.000 1.930 150 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 150 A C 2.247 179.761 177.584 -0.116 0.000 1.175 150 A CA 1.645 53.645 52.037 -0.063 0.000 0.627 150 A CB -0.603 18.355 19.000 -0.072 0.000 0.815 150 A HN 0.654 nan 8.150 nan 0.000 0.443 151 R N -1.823 118.561 120.500 -0.193 0.000 2.081 151 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 151 R C 0.888 176.919 176.300 -0.449 0.000 1.131 151 R CA 1.767 57.623 56.100 -0.407 0.000 0.960 151 R CB -0.286 29.614 30.300 -0.667 0.000 0.856 151 R HN 0.558 nan 8.270 nan 0.000 0.436 152 Y N 0.962 121.213 120.300 -0.082 0.000 2.524 152 Y HA 0.223 4.773 4.550 -0.000 0.000 0.266 152 Y C -0.272 175.606 175.900 -0.037 0.000 1.180 152 Y CA -0.098 57.975 58.100 -0.045 0.000 1.244 152 Y CB 0.293 38.739 38.460 -0.025 0.000 1.125 152 Y HN 0.151 nan 8.280 nan 0.000 0.524 153 E N 0.263 120.489 120.200 0.044 0.000 2.297 153 E HA -0.250 4.100 4.350 -0.000 0.000 0.228 153 E C -0.511 176.111 176.600 0.037 0.000 1.213 153 E CA 0.333 56.746 56.400 0.022 0.000 0.712 153 E CB -1.819 27.888 29.700 0.011 0.000 1.202 153 E HN 0.489 nan 8.360 nan 0.000 0.376 154 I N 0.896 121.495 120.570 0.047 0.000 2.385 154 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 154 I C 0.573 176.692 176.117 0.004 0.000 0.988 154 I CA -0.708 60.609 61.300 0.029 0.000 1.265 154 I CB 1.006 39.027 38.000 0.034 0.000 1.388 154 I HN -0.016 nan 8.210 nan 0.000 0.480 155 D N 4.949 125.344 120.400 -0.007 0.000 2.317 155 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 155 D C 0.286 176.567 176.300 -0.031 0.000 1.174 155 D CA -0.156 53.833 54.000 -0.019 0.000 0.866 155 D CB 0.628 41.416 40.800 -0.021 0.000 1.127 155 D HN 0.557 nan 8.370 nan 0.000 0.467 156 N N 1.229 119.907 118.700 -0.036 0.000 2.194 156 N HA -0.027 4.713 4.740 -0.000 0.000 0.231 156 N C 0.274 175.749 175.510 -0.058 0.000 1.247 156 N CA 0.054 53.075 53.050 -0.050 0.000 0.884 156 N CB 0.142 38.603 38.487 -0.044 0.000 1.146 156 N HN 0.224 nan 8.380 nan 0.000 0.516 157 S N -1.566 114.104 115.700 -0.051 0.000 2.514 157 S HA 0.253 4.723 4.470 -0.000 0.000 0.223 157 S C 1.214 175.781 174.600 -0.055 0.000 1.046 157 S CA 0.395 58.565 58.200 -0.050 0.000 0.914 157 S CB -0.226 62.953 63.200 -0.036 0.000 0.807 157 S HN 0.354 nan 8.310 nan 0.000 0.497 158 K N 1.892 122.261 120.400 -0.052 0.000 3.135 158 K HA 0.525 4.845 4.320 -0.000 0.000 0.210 158 K C -0.090 176.474 176.600 -0.060 0.000 1.176 158 K CA -0.782 55.476 56.287 -0.048 0.000 1.064 158 K CB -0.062 32.420 32.500 -0.031 0.000 1.009 158 K HN 0.225 nan 8.250 nan 0.000 0.472 159 R N -0.358 120.085 120.500 -0.095 0.000 2.758 159 R HA 0.418 4.757 4.340 -0.000 0.000 0.265 159 R C 0.896 177.103 176.300 -0.154 0.000 1.016 159 R CA -0.183 55.853 56.100 -0.107 0.000 1.040 159 R CB 1.286 31.517 30.300 -0.114 0.000 1.152 159 R HN 0.395 nan 8.270 nan 0.000 0.503 160 T N -2.051 112.435 114.554 -0.114 0.000 3.107 160 T HA 0.272 4.622 4.350 -0.000 0.000 0.249 160 T C 1.056 175.685 174.700 -0.118 0.000 1.096 160 T CA 0.050 62.099 62.100 -0.085 0.000 1.012 160 T CB -0.019 68.845 68.868 -0.005 0.000 0.977 160 T HN 0.202 nan 8.240 nan 0.000 0.527 161 L N 1.009 122.106 121.223 -0.210 0.000 2.387 161 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 161 L C -0.080 176.556 176.870 -0.391 0.000 1.059 161 L CA -1.165 53.581 54.840 -0.157 0.000 0.801 161 L CB 1.052 43.037 42.059 -0.125 0.000 1.223 161 L HN 0.222 nan 8.230 nan 0.000 0.456 162 H N -0.896 118.159 119.070 -0.026 0.000 2.960 162 H HA 0.601 5.157 4.556 0.000 0.000 0.338 162 H C 0.410 175.744 175.328 0.010 0.000 1.261 162 H CA 0.148 56.193 56.048 -0.004 0.000 1.136 162 H CB 1.184 30.956 29.762 0.015 0.000 1.875 162 H HN 0.747 nan 8.280 nan 0.000 0.550 163 G N 0.268 109.169 108.800 0.169 0.000 2.627 163 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.312 163 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.312 163 G C 1.373 176.308 174.900 0.057 0.000 1.299 163 G CA 1.496 46.672 45.100 0.127 0.000 0.989 163 G HN 1.046 nan 8.290 nan 0.000 0.547 164 A N -1.595 121.256 122.820 0.052 0.000 1.972 164 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 164 A C 2.574 180.129 177.584 -0.049 0.000 1.169 164 A CA 2.614 54.660 52.037 0.015 0.000 0.635 164 A CB -0.334 18.681 19.000 0.026 0.000 0.810 164 A HN 1.469 nan 8.150 nan 0.000 0.446 165 L N -0.720 120.408 121.223 -0.157 0.000 2.056 165 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 165 L C 2.251 179.029 176.870 -0.154 0.000 1.078 165 L CA 1.959 56.629 54.840 -0.283 0.000 0.749 165 L CB -0.650 40.986 42.059 -0.704 0.000 0.901 165 L HN 0.398 nan 8.230 nan 0.000 0.433 166 L N -0.469 120.687 121.223 -0.111 0.000 1.994 166 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 166 L C 2.025 178.857 176.870 -0.063 0.000 1.071 166 L CA 2.025 56.811 54.840 -0.090 0.000 0.745 166 L CB -1.068 40.934 42.059 -0.094 0.000 0.892 166 L HN 0.281 nan 8.230 nan 0.000 0.431 167 D N -0.009 120.365 120.400 -0.042 0.000 2.182 167 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 167 D C 2.164 178.451 176.300 -0.022 0.000 0.986 167 D CA 1.461 55.443 54.000 -0.029 0.000 0.847 167 D CB -0.213 40.583 40.800 -0.007 0.000 0.942 167 D HN 0.554 nan 8.370 nan 0.000 0.467 168 A N 0.608 123.419 122.820 -0.015 0.000 1.873 168 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 168 A C 2.177 179.760 177.584 -0.002 0.000 1.186 168 A CA 1.700 53.741 52.037 0.007 0.000 0.616 168 A CB -0.626 18.386 19.000 0.020 0.000 0.823 168 A HN 0.132 nan 8.150 nan 0.000 0.442 169 Q N -0.050 119.737 119.800 -0.023 0.000 2.084 169 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 169 Q C 1.774 177.763 176.000 -0.020 0.000 0.978 169 Q CA 1.803 57.594 55.803 -0.020 0.000 0.844 169 Q CB -0.347 28.367 28.738 -0.040 0.000 0.898 169 Q HN 0.542 nan 8.270 nan 0.000 0.426 170 I N 0.196 120.746 120.570 -0.033 0.000 2.179 170 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 170 I C 2.127 178.222 176.117 -0.036 0.000 1.088 170 I CA 0.833 62.111 61.300 -0.037 0.000 1.357 170 I CB -1.212 36.759 38.000 -0.049 0.000 1.051 170 I HN 0.340 nan 8.210 nan 0.000 0.409 171 L N 1.486 122.685 121.223 -0.040 0.000 2.083 171 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 171 L C 2.553 179.437 176.870 0.022 0.000 1.083 171 L CA 2.012 56.826 54.840 -0.043 0.000 0.752 171 L CB -0.898 41.131 42.059 -0.050 0.000 0.899 171 L HN 0.175 nan 8.230 nan 0.000 0.433 172 A N -0.678 122.159 122.820 0.028 0.000 1.877 172 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 172 A C 2.190 179.807 177.584 0.056 0.000 1.186 172 A CA 1.890 53.965 52.037 0.065 0.000 0.620 172 A CB -0.653 18.376 19.000 0.048 0.000 0.822 172 A HN 0.588 nan 8.150 nan 0.000 0.443 173 E N -0.561 119.646 120.200 0.010 0.000 2.051 173 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 173 E C 2.014 178.574 176.600 -0.068 0.000 0.991 173 E CA 1.303 57.690 56.400 -0.022 0.000 0.799 173 E CB -0.263 29.422 29.700 -0.023 0.000 0.748 173 E HN 0.372 nan 8.360 nan 0.000 0.449 174 V N 0.528 120.409 119.914 -0.055 0.000 2.295 174 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 174 V C 2.023 178.042 176.094 -0.125 0.000 1.049 174 V CA 1.842 64.075 62.300 -0.112 0.000 1.024 174 V CB -0.521 31.282 31.823 -0.033 0.000 0.648 174 V HN 0.318 nan 8.190 nan 0.000 0.447 175 Y N 0.256 120.486 120.300 -0.116 0.000 2.181 175 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 175 Y C 2.205 178.046 175.900 -0.098 0.000 1.146 175 Y CA 1.518 59.575 58.100 -0.072 0.000 1.164 175 Y CB -0.279 38.170 38.460 -0.018 0.000 0.982 175 Y HN 0.140 nan 8.280 nan 0.000 0.515 176 L N -0.917 120.253 121.223 -0.088 0.000 2.046 176 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 176 L C 2.729 179.455 176.870 -0.239 0.000 1.077 176 L CA 1.166 55.915 54.840 -0.151 0.000 0.747 176 L CB -0.922 41.102 42.059 -0.058 0.000 0.896 176 L HN 0.274 nan 8.230 nan 0.000 0.432 177 A N -0.343 122.284 122.820 -0.321 0.000 1.902 177 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 177 A C 2.307 179.582 177.584 -0.515 0.000 1.181 177 A CA 1.723 53.477 52.037 -0.472 0.000 0.623 177 A CB -0.472 18.039 19.000 -0.815 0.000 0.818 177 A HN 0.336 nan 8.150 nan 0.000 0.443 178 M N -0.201 119.074 119.600 -0.542 0.000 2.159 178 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 178 M C 2.004 178.188 176.300 -0.194 0.000 1.063 178 M CA 1.925 57.086 55.300 -0.232 0.000 1.110 178 M CB -0.442 32.087 32.600 -0.118 0.000 1.374 178 M HN 0.661 nan 8.290 nan 0.000 0.411 179 T N -2.702 111.654 114.554 -0.330 0.000 3.086 179 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 179 T C 0.900 175.501 174.700 -0.165 0.000 1.074 179 T CA -0.056 61.878 62.100 -0.278 0.000 0.988 179 T CB -0.521 68.088 68.868 -0.432 0.000 0.988 179 T HN 0.304 nan 8.240 nan 0.000 0.530 180 G N 0.000 108.718 108.800 -0.137 0.000 5.446 180 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 180 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925