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 1fig_1_L DATA FIRST_RESID 1 DATA SEQUENCE ENVLTQSPAI MSASPGEKVT MAcRASSVSS TYLHWYQQKS GASPKLLIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSVEA EDAATYYcQQ YSGYPLTFGA DATA SEQUENCE GTKLELKRAD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.039 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 N N 1.641 120.367 118.700 0.043 0.000 2.549 2 N HA 0.322 5.061 4.740 -0.002 0.000 0.281 2 N C -1.980 173.554 175.510 0.041 0.000 1.084 2 N CA -0.142 52.935 53.050 0.045 0.000 0.862 2 N CB 1.822 40.341 38.487 0.054 0.000 1.333 2 N HN 0.234 nan 8.380 nan 0.000 0.523 3 V N 4.756 124.695 119.914 0.043 0.000 2.581 3 V HA 0.634 4.753 4.120 -0.002 0.000 0.303 3 V C -0.810 175.314 176.094 0.051 0.000 1.041 3 V CA -0.544 61.784 62.300 0.046 0.000 0.907 3 V CB 1.655 33.506 31.823 0.046 0.000 0.994 3 V HN 0.464 nan 8.190 nan 0.000 0.442 4 L N 5.291 126.548 121.223 0.056 0.000 2.365 4 L HA 0.698 5.037 4.340 -0.002 0.000 0.273 4 L C -0.529 176.385 176.870 0.073 0.000 1.000 4 L CA -0.472 54.404 54.840 0.059 0.000 0.819 4 L CB 2.328 44.408 42.059 0.035 0.000 1.284 4 L HN 0.545 nan 8.230 nan 0.000 0.418 5 T N 1.503 116.102 114.554 0.075 0.000 2.879 5 T HA 0.456 4.804 4.350 -0.002 0.000 0.290 5 T C -0.564 174.191 174.700 0.093 0.000 0.993 5 T CA -0.622 61.524 62.100 0.076 0.000 0.975 5 T CB 1.744 70.650 68.868 0.063 0.000 0.981 5 T HN 0.539 nan 8.240 nan 0.000 0.439 6 Q N 1.533 121.395 119.800 0.104 0.000 2.965 6 Q HA 0.450 4.788 4.340 -0.002 0.000 0.288 6 Q C -0.145 175.928 176.000 0.120 0.000 0.974 6 Q CA -0.519 55.369 55.803 0.141 0.000 0.849 6 Q CB 0.868 29.729 28.738 0.204 0.000 1.280 6 Q HN 0.483 nan 8.270 nan 0.000 0.441 7 S N 3.374 119.127 115.700 0.089 0.000 2.572 7 S HA 0.140 4.609 4.470 -0.002 0.000 0.267 7 S C -1.776 172.872 174.600 0.081 0.000 1.361 7 S CA -0.611 57.632 58.200 0.071 0.000 1.009 7 S CB 0.039 63.271 63.200 0.053 0.000 0.888 7 S HN 0.424 nan 8.310 nan 0.000 0.553 8 P HA 0.161 nan 4.420 nan 0.000 0.271 8 P C 0.263 177.594 177.300 0.052 0.000 1.216 8 P CA -0.150 62.982 63.100 0.054 0.000 0.771 8 P CB 0.817 32.547 31.700 0.049 0.000 0.864 9 A N 5.781 128.623 122.820 0.035 0.000 1.842 9 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 9 A C 1.303 178.898 177.584 0.018 0.000 1.206 9 A CA 1.292 53.342 52.037 0.020 0.000 0.630 9 A CB -0.764 18.242 19.000 0.010 0.000 0.839 9 A HN 0.567 nan 8.150 nan 0.000 0.447 10 I N -1.111 119.472 120.570 0.020 0.000 2.676 10 I HA 0.535 4.704 4.170 -0.002 0.000 0.309 10 I C 0.198 176.342 176.117 0.044 0.000 0.990 10 I CA -0.125 61.191 61.300 0.027 0.000 1.168 10 I CB 1.282 39.292 38.000 0.016 0.000 1.343 10 I HN 0.530 nan 8.210 nan 0.000 0.482 11 M N 3.229 122.865 119.600 0.060 0.000 2.618 11 M HA 0.507 4.986 4.480 -0.002 0.000 0.281 11 M C -1.271 175.071 176.300 0.069 0.000 1.267 11 M CA -0.290 55.048 55.300 0.062 0.000 0.845 11 M CB 2.499 35.144 32.600 0.074 0.000 1.732 11 M HN 0.754 nan 8.290 nan 0.000 0.461 12 S N 1.347 117.083 115.700 0.059 0.000 2.766 12 S HA 1.063 5.531 4.470 -0.002 0.000 0.307 12 S C -0.526 174.104 174.600 0.050 0.000 1.121 12 S CA -0.125 58.111 58.200 0.060 0.000 0.980 12 S CB 2.016 65.247 63.200 0.053 0.000 1.159 12 S HN 1.370 nan 8.310 nan 0.000 0.546 13 A N -0.129 122.715 122.820 0.040 0.000 2.438 13 A HA 0.836 5.154 4.320 -0.002 0.000 0.301 13 A C -0.884 176.701 177.584 0.003 0.000 1.101 13 A CA -0.448 51.601 52.037 0.021 0.000 0.621 13 A CB 0.645 19.659 19.000 0.025 0.000 1.350 13 A HN 1.419 nan 8.150 nan 0.000 0.496 14 S N -0.306 115.388 115.700 -0.011 0.000 2.533 14 S HA 0.722 5.190 4.470 -0.002 0.000 0.271 14 S C -3.163 171.420 174.600 -0.029 0.000 1.143 14 S CA -0.995 57.189 58.200 -0.026 0.000 0.891 14 S CB 1.786 64.975 63.200 -0.019 0.000 1.105 14 S HN 0.433 nan 8.310 nan 0.000 0.468 15 P HA 0.267 nan 4.420 nan 0.000 0.256 15 P C 0.720 177.999 177.300 -0.035 0.000 1.189 15 P CA 1.079 64.157 63.100 -0.037 0.000 0.808 15 P CB 0.059 31.735 31.700 -0.040 0.000 0.793 16 G N 2.592 111.369 108.800 -0.039 0.000 3.514 16 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.197 16 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.197 16 G C 0.147 175.024 174.900 -0.040 0.000 1.098 16 G CA -0.485 44.591 45.100 -0.039 0.000 0.884 16 G HN 0.533 nan 8.290 nan 0.000 0.433 17 E N 1.698 121.879 120.200 -0.032 0.000 2.502 17 E HA 0.230 4.579 4.350 -0.002 0.000 0.261 17 E C -0.046 176.532 176.600 -0.037 0.000 0.974 17 E CA 0.201 56.584 56.400 -0.028 0.000 0.936 17 E CB 0.366 30.055 29.700 -0.018 0.000 0.926 17 E HN 0.054 nan 8.360 nan 0.000 0.459 18 K N 4.060 124.438 120.400 -0.037 0.000 2.250 18 K HA 0.198 4.517 4.320 -0.002 0.000 0.285 18 K C -1.043 175.532 176.600 -0.042 0.000 1.097 18 K CA -0.262 55.997 56.287 -0.046 0.000 0.913 18 K CB 1.051 33.524 32.500 -0.044 0.000 1.179 18 K HN 0.299 nan 8.250 nan 0.000 0.462 19 V N 2.816 122.701 119.914 -0.048 0.000 2.732 19 V HA 0.527 4.645 4.120 -0.002 0.000 0.310 19 V C -0.480 175.569 176.094 -0.075 0.000 1.053 19 V CA -0.179 62.094 62.300 -0.045 0.000 0.957 19 V CB 2.244 34.051 31.823 -0.026 0.000 1.018 19 V HN 0.788 nan 8.190 nan 0.000 0.452 20 T N 6.693 121.204 114.554 -0.072 0.000 2.956 20 T HA 0.637 4.986 4.350 -0.002 0.000 0.312 20 T C -0.785 173.871 174.700 -0.074 0.000 1.151 20 T CA -0.530 61.513 62.100 -0.094 0.000 1.024 20 T CB 1.483 70.313 68.868 -0.064 0.000 1.140 20 T HN 0.807 nan 8.240 nan 0.000 0.473 21 M N 0.526 120.067 119.600 -0.099 0.000 2.683 21 M HA 0.947 5.425 4.480 -0.002 0.000 0.274 21 M C -1.911 174.435 176.300 0.076 0.000 1.272 21 M CA -1.382 53.919 55.300 0.001 0.000 0.833 21 M CB 2.183 34.805 32.600 0.038 0.000 1.708 21 M HN 0.638 nan 8.290 nan 0.000 0.463 22 A N 0.928 123.875 122.820 0.211 0.000 2.357 22 A HA 0.553 4.871 4.320 -0.002 0.000 0.295 22 A C -0.800 177.029 177.584 0.409 0.000 1.121 22 A CA -0.597 51.621 52.037 0.302 0.000 0.742 22 A CB 1.183 20.281 19.000 0.164 0.000 1.181 22 A HN 0.988 nan 8.150 nan 0.000 0.454 23 c N 4.985 123.931 118.600 0.576 0.000 2.734 23 c HA 0.179 4.748 4.570 -0.002 0.000 0.398 23 c C 0.630 174.901 174.090 0.303 0.000 1.090 23 c CA -0.465 56.034 56.329 0.283 0.000 1.251 23 c CB -1.788 40.743 42.510 0.036 0.000 1.789 23 c HN 0.614 nan 8.230 nan 0.000 0.556 24 R N 3.536 124.156 120.500 0.201 0.000 2.296 24 R HA 0.446 4.784 4.340 -0.002 0.000 0.323 24 R C 0.370 176.751 176.300 0.135 0.000 1.067 24 R CA 0.245 56.438 56.100 0.155 0.000 0.946 24 R CB 0.689 31.052 30.300 0.106 0.000 0.991 24 R HN 0.787 nan 8.270 nan 0.000 0.448 25 A N 1.640 124.557 122.820 0.161 0.000 2.312 25 A HA 0.498 4.816 4.320 -0.002 0.000 0.310 25 A C -0.014 177.624 177.584 0.090 0.000 1.139 25 A CA -0.541 51.575 52.037 0.132 0.000 0.886 25 A CB 1.202 20.326 19.000 0.207 0.000 1.350 25 A HN 0.544 nan 8.150 nan 0.000 0.479 26 S N 1.290 117.032 115.700 0.069 0.000 2.438 26 S HA 0.241 4.710 4.470 -0.002 0.000 0.227 26 S C -0.073 174.553 174.600 0.044 0.000 1.265 26 S CA -0.295 57.935 58.200 0.051 0.000 1.265 26 S CB -0.379 62.846 63.200 0.043 0.000 0.987 26 S HN 0.648 nan 8.310 nan 0.000 0.502 27 S N 1.596 117.301 115.700 0.009 0.000 2.953 27 S HA -0.059 4.410 4.470 -0.002 0.000 0.348 27 S C 0.596 175.192 174.600 -0.006 0.000 1.215 27 S CA -0.057 58.137 58.200 -0.010 0.000 1.019 27 S CB 0.169 63.352 63.200 -0.028 0.000 0.726 27 S HN 0.403 nan 8.310 nan 0.000 0.503 28 V N 5.140 125.052 119.914 -0.005 0.000 2.390 28 V HA -0.018 4.100 4.120 -0.002 0.000 0.260 28 V C 1.266 177.228 176.094 -0.220 0.000 1.043 28 V CA 0.174 62.437 62.300 -0.062 0.000 1.047 28 V CB 0.010 31.801 31.823 -0.053 0.000 1.066 28 V HN 1.119 nan 8.190 nan 0.000 0.481 29 S N 3.710 119.333 115.700 -0.129 0.000 2.485 29 S HA -0.254 4.214 4.470 -0.002 0.000 0.279 29 S C 1.478 175.925 174.600 -0.254 0.000 0.984 29 S CA 1.714 59.853 58.200 -0.102 0.000 0.968 29 S CB -0.313 62.985 63.200 0.164 0.000 0.722 29 S HN 1.172 nan 8.310 nan 0.000 0.517 30 S N -3.473 111.881 115.700 -0.577 0.000 2.184 30 S HA 0.165 4.634 4.470 -0.002 0.000 0.253 30 S C 0.020 174.241 174.600 -0.631 0.000 0.950 30 S CA 0.390 58.275 58.200 -0.525 0.000 1.541 30 S CB 0.044 62.939 63.200 -0.509 0.000 1.172 30 S HN 0.296 nan 8.310 nan 0.000 0.577 31 T N 2.211 116.296 114.554 -0.781 0.000 2.150 31 T HA -0.086 4.263 4.350 -0.002 0.000 0.570 31 T C -1.929 172.490 174.700 -0.467 0.000 0.880 31 T CA 0.232 62.053 62.100 -0.466 0.000 3.027 31 T CB -1.712 67.084 68.868 -0.120 0.000 1.841 31 T HN 0.513 nan 8.240 nan 0.000 0.500 32 Y N 3.073 123.229 120.300 -0.240 0.000 2.555 32 Y HA 0.543 5.091 4.550 -0.003 0.000 0.326 32 Y C -0.080 175.754 175.900 -0.110 0.000 0.984 32 Y CA -1.587 56.491 58.100 -0.036 0.000 1.298 32 Y CB 1.059 39.683 38.460 0.275 0.000 1.094 32 Y HN 0.510 nan 8.280 nan 0.000 0.500 33 L N 4.558 125.659 121.223 -0.202 0.000 2.296 33 L HA 0.416 4.754 4.340 -0.002 0.000 0.286 33 L C -0.778 175.759 176.870 -0.555 0.000 1.023 33 L CA -0.604 53.989 54.840 -0.411 0.000 0.812 33 L CB 1.022 42.688 42.059 -0.655 0.000 1.223 33 L HN 0.622 nan 8.230 nan 0.000 0.421 34 H N 2.390 121.287 119.070 -0.287 0.000 2.547 34 H HA 0.391 4.946 4.556 -0.002 0.000 0.342 34 H C -1.303 173.776 175.328 -0.415 0.000 1.048 34 H CA -0.298 55.586 56.048 -0.273 0.000 1.204 34 H CB 1.131 30.747 29.762 -0.243 0.000 1.493 34 H HN 0.429 nan 8.280 nan 0.000 0.511 35 W N 3.026 124.211 121.300 -0.191 0.000 2.532 35 W HA 0.419 5.077 4.660 -0.003 0.000 0.321 35 W C -1.131 175.307 176.519 -0.136 0.000 1.037 35 W CA -0.634 56.675 57.345 -0.060 0.000 1.220 35 W CB 1.052 30.469 29.460 -0.072 0.000 1.361 35 W HN 0.502 nan 8.180 nan 0.000 0.468 36 Y N 2.065 122.590 120.300 0.375 0.000 2.341 36 Y HA 0.300 4.848 4.550 -0.002 0.000 0.338 36 Y C 0.139 176.214 175.900 0.291 0.000 0.965 36 Y CA -1.216 57.043 58.100 0.266 0.000 1.108 36 Y CB 1.802 40.367 38.460 0.174 0.000 1.180 36 Y HN 0.303 nan 8.280 nan 0.000 0.458 37 Q N 3.508 123.511 119.800 0.340 0.000 2.314 37 Q HA 0.255 4.593 4.340 -0.002 0.000 0.259 37 Q C -0.985 175.084 176.000 0.116 0.000 0.951 37 Q CA -0.708 55.206 55.803 0.186 0.000 0.909 37 Q CB 1.044 29.864 28.738 0.138 0.000 1.236 37 Q HN 0.564 nan 8.270 nan 0.000 0.444 38 Q N 3.997 123.847 119.800 0.083 0.000 2.348 38 Q HA 0.254 4.593 4.340 -0.002 0.000 0.265 38 Q C -1.451 174.556 176.000 0.012 0.000 0.998 38 Q CA -0.443 55.397 55.803 0.062 0.000 0.831 38 Q CB 1.144 29.953 28.738 0.119 0.000 1.251 38 Q HN 0.580 nan 8.270 nan 0.000 0.456 39 K N 2.263 122.665 120.400 0.003 0.000 2.300 39 K HA 0.242 4.560 4.320 -0.002 0.000 0.264 39 K C -0.272 176.326 176.600 -0.002 0.000 1.083 39 K CA -0.213 56.068 56.287 -0.010 0.000 0.958 39 K CB 0.718 33.218 32.500 -0.000 0.000 1.318 39 K HN 0.670 nan 8.250 nan 0.000 0.448 40 S N 2.144 117.843 115.700 -0.000 0.000 3.608 40 S HA -0.162 4.306 4.470 -0.002 0.000 0.382 40 S C 0.657 175.260 174.600 0.005 0.000 0.945 40 S CA 0.608 58.812 58.200 0.006 0.000 1.256 40 S CB -1.488 61.714 63.200 0.002 0.000 0.913 40 S HN 1.152 nan 8.310 nan 0.000 0.518 41 G N -1.254 107.549 108.800 0.004 0.000 2.452 41 G HA2 0.347 4.305 3.960 -0.002 0.000 0.275 41 G HA3 0.347 4.305 3.960 -0.002 0.000 0.275 41 G C -0.093 174.798 174.900 -0.015 0.000 1.131 41 G CA 0.148 45.244 45.100 -0.006 0.000 1.031 41 G HN 2.002 nan 8.290 nan 0.000 0.511 42 A N -0.444 122.363 122.820 -0.022 0.000 2.599 42 A HA 0.928 5.247 4.320 -0.002 0.000 0.290 42 A C 0.444 178.001 177.584 -0.047 0.000 1.101 42 A CA 0.252 52.274 52.037 -0.026 0.000 0.674 42 A CB 0.435 19.429 19.000 -0.009 0.000 1.277 42 A HN 1.696 nan 8.150 nan 0.000 0.419 43 S N 2.813 118.487 115.700 -0.043 0.000 2.626 43 S HA 0.250 4.718 4.470 -0.002 0.000 0.303 43 S C -2.120 172.455 174.600 -0.042 0.000 1.256 43 S CA -0.118 58.049 58.200 -0.056 0.000 1.069 43 S CB -0.524 62.660 63.200 -0.026 0.000 0.807 43 S HN 0.562 nan 8.310 nan 0.000 0.500 44 P HA 0.120 nan 4.420 nan 0.000 0.267 44 P C -0.824 176.551 177.300 0.126 0.000 1.200 44 P CA -0.085 62.998 63.100 -0.028 0.000 0.772 44 P CB 0.441 31.966 31.700 -0.291 0.000 0.855 45 K N 2.306 122.868 120.400 0.270 0.000 2.471 45 K HA 0.432 4.750 4.320 -0.002 0.000 0.252 45 K C -0.238 176.541 176.600 0.298 0.000 0.938 45 K CA -0.933 55.510 56.287 0.260 0.000 0.796 45 K CB 1.918 34.508 32.500 0.150 0.000 1.161 45 K HN 0.387 nan 8.250 nan 0.000 0.425 46 L N 4.430 125.798 121.223 0.242 0.000 2.455 46 L HA 0.077 4.415 4.340 -0.002 0.000 0.272 46 L C 0.656 177.574 176.870 0.080 0.000 1.174 46 L CA 0.198 55.063 54.840 0.041 0.000 0.869 46 L CB 0.416 42.524 42.059 0.081 0.000 1.130 46 L HN 0.636 nan 8.230 nan 0.000 0.474 47 L N 4.238 125.472 121.223 0.018 0.000 2.783 47 L HA 0.311 4.649 4.340 -0.002 0.000 0.174 47 L C 0.253 177.118 176.870 -0.008 0.000 1.235 47 L CA -0.098 54.735 54.840 -0.012 0.000 0.862 47 L CB 0.140 42.078 42.059 -0.202 0.000 1.249 47 L HN 0.392 nan 8.230 nan 0.000 0.518 48 I N -0.418 120.123 120.570 -0.048 0.000 2.385 48 I HA 0.134 4.302 4.170 -0.002 0.000 0.294 48 I C 0.081 176.162 176.117 -0.061 0.000 0.988 48 I CA -0.237 61.004 61.300 -0.098 0.000 1.265 48 I CB 1.443 39.451 38.000 0.014 0.000 1.388 48 I HN 0.265 nan 8.210 nan 0.000 0.480 49 Y N 1.388 121.616 120.300 -0.120 0.000 3.147 49 Y HA 0.301 4.849 4.550 -0.003 0.000 0.219 49 Y C 0.646 176.215 175.900 -0.551 0.000 1.021 49 Y CA -0.574 57.340 58.100 -0.310 0.000 1.440 49 Y CB -0.217 38.209 38.460 -0.058 0.000 1.472 49 Y HN 0.242 nan 8.280 nan 0.000 0.408 50 S N 2.655 118.382 115.700 0.044 0.000 3.170 50 S HA 0.342 4.810 4.470 -0.002 0.000 0.257 50 S C 0.880 175.488 174.600 0.014 0.000 1.284 50 S CA 0.345 58.564 58.200 0.032 0.000 0.973 50 S CB -0.336 62.949 63.200 0.142 0.000 1.330 50 S HN 0.829 nan 8.310 nan 0.000 0.493 51 T N 0.924 115.447 114.554 -0.052 0.000 11.518 51 T HA -0.349 3.999 4.350 -0.002 0.000 0.419 51 T C 1.458 176.194 174.700 0.061 0.000 1.444 51 T CA 2.478 64.597 62.100 0.031 0.000 2.411 51 T CB -1.864 67.100 68.868 0.160 0.000 2.890 51 T HN 0.523 nan 8.240 nan 0.000 0.966 52 S N 1.656 117.350 115.700 -0.010 0.000 2.545 52 S HA 0.316 4.785 4.470 -0.002 0.000 0.232 52 S C 0.662 175.173 174.600 -0.147 0.000 1.070 52 S CA 0.113 58.288 58.200 -0.041 0.000 0.923 52 S CB -0.117 63.070 63.200 -0.022 0.000 0.806 52 S HN 0.781 nan 8.310 nan 0.000 0.506 53 N N 1.685 120.231 118.700 -0.257 0.000 2.292 53 N HA 0.191 4.929 4.740 -0.002 0.000 0.258 53 N C -0.969 174.143 175.510 -0.663 0.000 1.261 53 N CA 0.379 53.138 53.050 -0.485 0.000 0.845 53 N CB 0.159 38.207 38.487 -0.733 0.000 1.064 53 N HN 0.073 nan 8.380 nan 0.000 0.471 54 L N 1.409 122.376 121.223 -0.427 0.000 2.298 54 L HA 0.856 5.195 4.340 -0.002 0.000 0.268 54 L C 0.472 177.247 176.870 -0.158 0.000 1.010 54 L CA -0.838 53.839 54.840 -0.273 0.000 0.812 54 L CB 1.156 43.177 42.059 -0.065 0.000 1.331 54 L HN 0.599 nan 8.230 nan 0.000 0.450 55 A N -1.031 121.834 122.820 0.075 0.000 2.470 55 A HA 0.807 5.125 4.320 -0.002 0.000 0.271 55 A C -0.566 177.094 177.584 0.126 0.000 1.269 55 A CA -0.486 51.671 52.037 0.199 0.000 0.828 55 A CB 0.412 19.636 19.000 0.373 0.000 1.374 55 A HN 0.619 nan 8.150 nan 0.000 0.454 56 S N -0.872 114.898 115.700 0.116 0.000 2.558 56 S HA 0.399 4.867 4.470 -0.002 0.000 0.287 56 S C 1.242 175.896 174.600 0.091 0.000 1.321 56 S CA 0.680 58.931 58.200 0.085 0.000 1.048 56 S CB 0.554 63.796 63.200 0.070 0.000 0.844 56 S HN 2.429 nan 8.310 nan 0.000 0.512 57 G N 0.101 108.949 108.800 0.079 0.000 2.308 57 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.221 57 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.221 57 G C 0.126 175.088 174.900 0.103 0.000 1.032 57 G CA -0.144 45.006 45.100 0.084 0.000 0.623 57 G HN 1.790 nan 8.290 nan 0.000 0.506 58 V N 0.199 120.188 119.914 0.125 0.000 2.407 58 V HA 0.781 4.900 4.120 -0.002 0.000 0.278 58 V C -1.432 174.739 176.094 0.129 0.000 1.037 58 V CA -2.226 60.184 62.300 0.182 0.000 0.900 58 V CB 0.958 32.943 31.823 0.270 0.000 0.983 58 V HN 0.140 nan 8.190 nan 0.000 0.459 59 P HA 0.328 nan 4.420 nan 0.000 0.269 59 P C 0.032 177.298 177.300 -0.058 0.000 1.215 59 P CA -0.026 63.074 63.100 0.001 0.000 0.780 59 P CB 0.658 32.334 31.700 -0.040 0.000 0.898 60 A N 2.871 125.636 122.820 -0.091 0.000 3.063 60 A HA 0.084 4.403 4.320 -0.002 0.000 0.263 60 A C 0.758 178.199 177.584 -0.239 0.000 1.736 60 A CA -0.014 51.957 52.037 -0.111 0.000 1.408 60 A CB -0.871 18.092 19.000 -0.062 0.000 1.108 60 A HN 0.464 nan 8.150 nan 0.000 0.621 61 R N -0.118 120.074 120.500 -0.514 0.000 2.468 61 R HA 0.223 4.562 4.340 -0.002 0.000 0.280 61 R C -0.905 175.070 176.300 -0.541 0.000 0.963 61 R CA 0.150 55.858 56.100 -0.653 0.000 1.083 61 R CB 0.363 30.059 30.300 -1.007 0.000 1.200 61 R HN 0.500 nan 8.270 nan 0.000 0.541 62 F N 0.359 120.251 119.950 -0.098 0.000 2.749 62 F HA 0.312 4.837 4.527 -0.002 0.000 0.380 62 F C -0.023 175.677 175.800 -0.167 0.000 1.365 62 F CA -1.144 56.772 58.000 -0.141 0.000 1.186 62 F CB 0.698 39.631 39.000 -0.112 0.000 1.080 62 F HN -0.256 nan 8.300 nan 0.000 0.513 63 S N 0.629 116.325 115.700 -0.007 0.000 2.505 63 S HA 0.566 5.035 4.470 -0.002 0.000 0.276 63 S C 0.780 175.311 174.600 -0.115 0.000 1.274 63 S CA -0.353 57.813 58.200 -0.056 0.000 1.053 63 S CB 0.937 64.105 63.200 -0.053 0.000 0.919 63 S HN 0.494 nan 8.310 nan 0.000 0.490 64 G N 1.193 109.926 108.800 -0.112 0.000 2.511 64 G HA2 0.700 4.658 3.960 -0.002 0.000 0.316 64 G HA3 0.700 4.658 3.960 -0.002 0.000 0.316 64 G C -0.396 174.509 174.900 0.007 0.000 1.210 64 G CA -0.482 44.565 45.100 -0.089 0.000 0.969 64 G HN 0.783 nan 8.290 nan 0.000 0.492 65 S N -2.379 113.380 115.700 0.100 0.000 2.703 65 S HA 0.595 5.063 4.470 -0.002 0.000 0.270 65 S C -0.369 174.265 174.600 0.056 0.000 0.972 65 S CA 0.847 59.094 58.200 0.078 0.000 0.949 65 S CB 0.499 63.701 63.200 0.003 0.000 1.209 65 S HN 2.761 nan 8.310 nan 0.000 0.464 66 G N 0.719 109.483 108.800 -0.059 0.000 2.353 66 G HA2 0.403 4.361 3.960 -0.002 0.000 0.424 66 G HA3 0.403 4.361 3.960 -0.002 0.000 0.424 66 G C -1.337 173.407 174.900 -0.260 0.000 1.320 66 G CA 0.079 45.021 45.100 -0.263 0.000 0.995 66 G HN 1.474 nan 8.290 nan 0.000 0.580 67 S N -0.177 115.319 115.700 -0.340 0.000 2.736 67 S HA 0.644 5.113 4.470 -0.002 0.000 0.285 67 S C 1.095 175.566 174.600 -0.215 0.000 1.163 67 S CA 0.851 58.937 58.200 -0.190 0.000 1.025 67 S CB 1.058 64.189 63.200 -0.116 0.000 1.030 67 S HN 2.717 nan 8.310 nan 0.000 0.486 68 G N 3.238 111.983 108.800 -0.092 0.000 3.781 68 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.224 68 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.224 68 G C 0.974 175.903 174.900 0.047 0.000 1.335 68 G CA 1.755 46.855 45.100 -0.000 0.000 1.052 68 G HN 1.100 nan 8.290 nan 0.000 0.598 69 T N -2.915 111.579 114.554 -0.100 0.000 2.959 69 T HA 0.588 4.937 4.350 -0.002 0.000 0.254 69 T C 0.622 175.287 174.700 -0.059 0.000 1.003 69 T CA 1.257 63.343 62.100 -0.024 0.000 0.950 69 T CB 0.907 69.759 68.868 -0.027 0.000 1.090 69 T HN 1.298 nan 8.240 nan 0.000 0.503 70 S N 0.205 115.701 115.700 -0.341 0.000 2.540 70 S HA 0.710 5.179 4.470 -0.002 0.000 0.275 70 S C -2.302 171.959 174.600 -0.565 0.000 1.123 70 S CA -0.712 57.363 58.200 -0.208 0.000 0.907 70 S CB 1.139 64.276 63.200 -0.105 0.000 1.081 70 S HN 0.304 nan 8.310 nan 0.000 0.476 71 Y N 1.422 121.822 120.300 0.167 0.000 2.396 71 Y HA 0.457 5.006 4.550 -0.002 0.000 0.332 71 Y C 0.389 176.474 175.900 0.307 0.000 1.034 71 Y CA -0.804 57.449 58.100 0.255 0.000 1.057 71 Y CB 2.002 40.678 38.460 0.359 0.000 1.220 71 Y HN 0.655 nan 8.280 nan 0.000 0.440 72 S N 3.194 119.015 115.700 0.202 0.000 2.707 72 S HA 0.807 5.276 4.470 -0.002 0.000 0.276 72 S C -0.976 173.396 174.600 -0.381 0.000 1.179 72 S CA -0.945 57.221 58.200 -0.056 0.000 0.992 72 S CB 1.927 65.086 63.200 -0.069 0.000 1.030 72 S HN 0.676 nan 8.310 nan 0.000 0.554 73 L N 1.029 121.946 121.223 -0.509 0.000 2.661 73 L HA 0.318 4.656 4.340 -0.002 0.000 0.263 73 L C -1.362 175.298 176.870 -0.349 0.000 0.956 73 L CA -0.222 54.230 54.840 -0.647 0.000 0.918 73 L CB 1.810 43.145 42.059 -1.208 0.000 1.280 73 L HN 0.738 nan 8.230 nan 0.000 0.416 74 T N 5.831 120.264 114.554 -0.203 0.000 2.747 74 T HA 0.447 4.795 4.350 -0.002 0.000 0.301 74 T C 0.278 174.927 174.700 -0.084 0.000 0.952 74 T CA 0.053 62.076 62.100 -0.128 0.000 0.983 74 T CB 0.112 68.923 68.868 -0.095 0.000 0.930 74 T HN 0.327 nan 8.240 nan 0.000 0.494 75 I N 3.271 123.790 120.570 -0.085 0.000 2.316 75 I HA 0.124 4.293 4.170 -0.002 0.000 0.286 75 I C 1.422 177.476 176.117 -0.105 0.000 1.107 75 I CA -0.304 60.955 61.300 -0.068 0.000 1.219 75 I CB 0.693 38.684 38.000 -0.015 0.000 1.455 75 I HN 0.593 nan 8.210 nan 0.000 0.498 76 S N 2.440 118.064 115.700 -0.127 0.000 2.383 76 S HA -0.078 4.391 4.470 -0.002 0.000 0.229 76 S C 0.727 175.269 174.600 -0.097 0.000 1.030 76 S CA 1.007 59.144 58.200 -0.105 0.000 1.002 76 S CB -0.012 63.124 63.200 -0.107 0.000 0.829 76 S HN 0.656 nan 8.310 nan 0.000 0.467 77 S N 0.009 115.633 115.700 -0.125 0.000 2.546 77 S HA 0.555 5.023 4.470 -0.002 0.000 0.272 77 S C -0.748 173.780 174.600 -0.120 0.000 1.140 77 S CA -0.968 57.170 58.200 -0.104 0.000 0.920 77 S CB 2.220 65.358 63.200 -0.104 0.000 1.083 77 S HN 0.215 nan 8.310 nan 0.000 0.476 78 V N 0.216 120.086 119.914 -0.073 0.000 2.581 78 V HA 0.775 4.894 4.120 -0.002 0.000 0.303 78 V C -0.163 175.908 176.094 -0.038 0.000 1.041 78 V CA -0.694 61.581 62.300 -0.042 0.000 0.907 78 V CB 1.697 33.523 31.823 0.005 0.000 0.994 78 V HN 0.954 nan 8.190 nan 0.000 0.442 79 E N 2.653 122.838 120.200 -0.026 0.000 2.264 79 E HA 0.652 5.001 4.350 -0.002 0.000 0.260 79 E C 1.184 177.778 176.600 -0.011 0.000 0.961 79 E CA -0.343 56.043 56.400 -0.025 0.000 0.834 79 E CB 2.392 32.077 29.700 -0.026 0.000 1.230 79 E HN 0.871 nan 8.360 nan 0.000 0.412 80 A N 2.098 124.902 122.820 -0.027 0.000 2.054 80 A HA -0.219 4.099 4.320 -0.002 0.000 0.223 80 A C 1.177 178.749 177.584 -0.021 0.000 1.169 80 A CA 1.860 53.873 52.037 -0.040 0.000 0.655 80 A CB -0.347 18.617 19.000 -0.060 0.000 0.812 80 A HN 0.622 nan 8.150 nan 0.000 0.462 81 E N 0.011 120.216 120.200 0.008 0.000 2.490 81 E HA 0.198 4.547 4.350 -0.002 0.000 0.232 81 E C -0.813 175.848 176.600 0.102 0.000 1.091 81 E CA -0.160 56.263 56.400 0.038 0.000 1.050 81 E CB -0.013 29.708 29.700 0.035 0.000 1.342 81 E HN 0.409 nan 8.360 nan 0.000 0.454 82 D N 1.365 121.835 120.400 0.117 0.000 2.563 82 D HA 0.105 4.744 4.640 -0.002 0.000 0.256 82 D C -0.541 175.859 176.300 0.166 0.000 1.400 82 D CA -0.048 54.093 54.000 0.236 0.000 0.800 82 D CB 1.065 42.014 40.800 0.247 0.000 1.145 82 D HN 0.311 nan 8.370 nan 0.000 0.501 83 A N 1.179 124.035 122.820 0.059 0.000 2.343 83 A HA 0.686 5.004 4.320 -0.002 0.000 0.305 83 A C 0.304 177.864 177.584 -0.041 0.000 1.308 83 A CA 0.250 52.295 52.037 0.014 0.000 0.949 83 A CB 0.427 19.413 19.000 -0.022 0.000 1.148 83 A HN 0.245 nan 8.150 nan 0.000 0.545 84 A N 2.132 124.889 122.820 -0.104 0.000 4.999 84 A HA 0.823 5.142 4.320 -0.002 0.000 0.234 84 A C -0.362 177.068 177.584 -0.257 0.000 0.948 84 A CA -0.043 51.876 52.037 -0.198 0.000 0.605 84 A CB 0.164 18.977 19.000 -0.312 0.000 1.908 84 A HN 0.997 nan 8.150 nan 0.000 0.935 85 T N 0.212 114.578 114.554 -0.314 0.000 2.912 85 T HA 0.675 5.023 4.350 -0.002 0.000 0.299 85 T C -1.969 172.583 174.700 -0.247 0.000 1.052 85 T CA -0.014 61.917 62.100 -0.282 0.000 0.996 85 T CB 1.123 69.859 68.868 -0.220 0.000 1.070 85 T HN 0.526 nan 8.240 nan 0.000 0.465 86 Y N 1.592 121.945 120.300 0.088 0.000 2.327 86 Y HA 0.594 5.143 4.550 -0.002 0.000 0.325 86 Y C -1.027 175.073 175.900 0.333 0.000 0.999 86 Y CA -1.233 57.050 58.100 0.305 0.000 1.195 86 Y CB 0.976 39.609 38.460 0.289 0.000 1.132 86 Y HN 0.554 nan 8.280 nan 0.000 0.455 87 Y N 1.375 121.905 120.300 0.383 0.000 2.562 87 Y HA 0.763 5.312 4.550 -0.003 0.000 0.343 87 Y C 0.387 176.385 175.900 0.163 0.000 1.025 87 Y CA -2.281 55.965 58.100 0.243 0.000 1.082 87 Y CB 1.086 39.651 38.460 0.176 0.000 1.264 87 Y HN 0.705 nan 8.280 nan 0.000 0.478 88 c N 0.139 118.787 118.600 0.081 0.000 2.973 88 c HA 0.900 5.468 4.570 -0.002 0.000 0.329 88 c C -0.782 173.290 174.090 -0.029 0.000 1.327 88 c CA -0.751 55.424 56.329 -0.258 0.000 1.632 88 c CB 1.795 43.629 42.510 -1.126 0.000 2.098 88 c HN 0.946 nan 8.230 nan 0.000 0.469 89 Q N 0.592 120.288 119.800 -0.175 0.000 2.456 89 Q HA 0.639 4.977 4.340 -0.002 0.000 0.284 89 Q C -1.186 174.682 176.000 -0.220 0.000 1.061 89 Q CA -0.275 55.325 55.803 -0.338 0.000 0.799 89 Q CB 2.519 30.833 28.738 -0.707 0.000 1.445 89 Q HN 0.998 nan 8.270 nan 0.000 0.411 90 Q N 0.441 120.128 119.800 -0.188 0.000 2.751 90 Q HA 0.306 4.644 4.340 -0.002 0.000 0.391 90 Q C -0.400 175.683 176.000 0.137 0.000 0.738 90 Q CA -0.177 55.618 55.803 -0.014 0.000 0.875 90 Q CB 0.267 28.963 28.738 -0.070 0.000 2.038 90 Q HN 0.582 nan 8.270 nan 0.000 0.313 91 Y N -0.264 120.000 120.300 -0.060 0.000 2.687 91 Y HA 0.339 4.888 4.550 -0.002 0.000 0.246 91 Y C 1.043 176.940 175.900 -0.004 0.000 1.061 91 Y CA 0.901 58.978 58.100 -0.038 0.000 1.400 91 Y CB 0.145 38.581 38.460 -0.041 0.000 1.325 91 Y HN 0.593 nan 8.280 nan 0.000 0.498 92 S N -1.052 114.776 115.700 0.213 0.000 2.524 92 S HA -0.230 4.238 4.470 -0.002 0.000 0.249 92 S C 1.165 175.861 174.600 0.160 0.000 1.261 92 S CA 1.458 59.742 58.200 0.141 0.000 1.551 92 S CB -1.915 61.343 63.200 0.097 0.000 1.976 92 S HN 1.421 nan 8.310 nan 0.000 0.639 93 G N 0.113 109.030 108.800 0.195 0.000 2.291 93 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.271 93 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.271 93 G C -0.091 174.861 174.900 0.087 0.000 1.099 93 G CA 0.112 45.272 45.100 0.098 0.000 0.919 93 G HN 1.460 nan 8.290 nan 0.000 0.496 94 Y N -2.041 118.199 120.300 -0.100 0.000 2.576 94 Y HA -0.146 4.403 4.550 -0.002 0.000 0.031 94 Y C -1.051 174.823 175.900 -0.043 0.000 1.769 94 Y CA 0.262 58.308 58.100 -0.091 0.000 1.368 94 Y CB -0.884 37.516 38.460 -0.101 0.000 2.017 94 Y HN 0.559 nan 8.280 nan 0.000 0.265 95 P HA 0.417 nan 4.420 nan 0.000 0.276 95 P C -0.584 176.787 177.300 0.118 0.000 1.244 95 P CA -0.741 62.417 63.100 0.097 0.000 0.801 95 P CB 1.208 32.892 31.700 -0.026 0.000 1.006 96 L N 1.853 123.144 121.223 0.114 0.000 2.261 96 L HA 0.294 4.633 4.340 -0.002 0.000 0.289 96 L C -0.132 176.725 176.870 -0.022 0.000 1.059 96 L CA -0.133 54.718 54.840 0.017 0.000 0.816 96 L CB 0.304 42.362 42.059 -0.002 0.000 1.191 96 L HN 0.413 nan 8.230 nan 0.000 0.431 97 T N 3.015 117.544 114.554 -0.041 0.000 2.874 97 T HA 0.465 4.814 4.350 -0.002 0.000 0.281 97 T C -0.327 174.294 174.700 -0.131 0.000 0.994 97 T CA -0.262 61.834 62.100 -0.006 0.000 1.015 97 T CB 1.364 70.244 68.868 0.019 0.000 1.028 97 T HN 0.363 nan 8.240 nan 0.000 0.523 98 F N -0.772 119.182 119.950 0.008 0.000 2.900 98 F HA 0.758 5.284 4.527 -0.002 0.000 0.375 98 F C 0.818 176.637 175.800 0.031 0.000 1.258 98 F CA -0.529 57.474 58.000 0.005 0.000 1.094 98 F CB 1.516 40.498 39.000 -0.030 0.000 1.505 98 F HN 0.840 nan 8.300 nan 0.000 0.510 99 G N -0.736 108.274 108.800 0.350 0.000 2.680 99 G HA2 0.604 4.563 3.960 -0.002 0.000 0.290 99 G HA3 0.604 4.563 3.960 -0.002 0.000 0.290 99 G C -2.004 173.087 174.900 0.318 0.000 1.355 99 G CA -0.714 44.529 45.100 0.238 0.000 0.903 99 G HN 0.696 nan 8.290 nan 0.000 0.474 100 A N -0.241 122.700 122.820 0.203 0.000 2.354 100 A HA 0.718 5.036 4.320 -0.002 0.000 0.281 100 A C 0.811 178.421 177.584 0.043 0.000 1.174 100 A CA 0.319 52.444 52.037 0.147 0.000 0.828 100 A CB 0.231 19.280 19.000 0.081 0.000 1.099 100 A HN 1.399 nan 8.150 nan 0.000 0.516 101 G N 1.300 109.944 108.800 -0.260 0.000 2.451 101 G HA2 0.497 4.455 3.960 -0.002 0.000 0.303 101 G HA3 0.497 4.455 3.960 -0.002 0.000 0.303 101 G C -0.030 174.715 174.900 -0.258 0.000 1.166 101 G CA -0.302 44.557 45.100 -0.401 0.000 0.884 101 G HN 0.664 nan 8.290 nan 0.000 0.514 102 T N 0.946 115.488 114.554 -0.020 0.000 2.814 102 T HA 0.267 4.616 4.350 -0.002 0.000 0.297 102 T C 0.363 175.109 174.700 0.078 0.000 0.956 102 T CA 0.004 62.151 62.100 0.079 0.000 1.123 102 T CB 1.009 70.002 68.868 0.209 0.000 0.902 102 T HN 0.521 nan 8.240 nan 0.000 0.528 103 K N 3.619 124.038 120.400 0.031 0.000 2.130 103 K HA 0.594 4.913 4.320 -0.002 0.000 0.268 103 K C -0.988 175.667 176.600 0.092 0.000 0.983 103 K CA -0.760 55.538 56.287 0.018 0.000 0.893 103 K CB 0.859 33.347 32.500 -0.020 0.000 1.066 103 K HN 0.504 nan 8.250 nan 0.000 0.450 104 L N 2.840 124.127 121.223 0.106 0.000 2.342 104 L HA 0.451 4.790 4.340 -0.002 0.000 0.271 104 L C -0.973 175.961 176.870 0.106 0.000 1.008 104 L CA -0.624 54.304 54.840 0.146 0.000 0.818 104 L CB 1.822 44.040 42.059 0.266 0.000 1.296 104 L HN 0.762 nan 8.230 nan 0.000 0.427 105 E N 5.353 125.620 120.200 0.112 0.000 2.402 105 E HA 0.249 4.597 4.350 -0.002 0.000 0.244 105 E C -0.929 175.738 176.600 0.112 0.000 0.945 105 E CA -0.553 55.934 56.400 0.145 0.000 0.774 105 E CB 2.089 31.906 29.700 0.194 0.000 1.296 105 E HN 0.456 nan 8.360 nan 0.000 0.414 106 L N 2.473 123.726 121.223 0.051 0.000 2.499 106 L HA 0.105 4.444 4.340 -0.002 0.000 0.273 106 L C 0.789 177.594 176.870 -0.108 0.000 1.195 106 L CA 0.745 55.573 54.840 -0.019 0.000 0.882 106 L CB 0.243 42.270 42.059 -0.054 0.000 1.133 106 L HN 0.210 nan 8.230 nan 0.000 0.483 107 K N 3.978 124.306 120.400 -0.119 0.000 2.098 107 K HA 0.639 4.958 4.320 -0.002 0.000 0.258 107 K C -0.548 175.879 176.600 -0.288 0.000 0.973 107 K CA -0.759 55.378 56.287 -0.250 0.000 0.898 107 K CB 1.893 34.355 32.500 -0.064 0.000 1.057 107 K HN 0.529 nan 8.250 nan 0.000 0.447 108 R N -0.990 119.243 120.500 -0.445 0.000 2.712 108 R HA 0.431 4.769 4.340 -0.002 0.000 0.272 108 R C -1.459 174.765 176.300 -0.127 0.000 1.032 108 R CA -0.909 55.043 56.100 -0.246 0.000 0.874 108 R CB 0.034 30.202 30.300 -0.220 0.000 1.256 108 R HN 0.567 nan 8.270 nan 0.000 0.468 109 A N 1.364 124.176 122.820 -0.015 0.000 2.587 109 A HA 0.158 4.477 4.320 -0.002 0.000 0.235 109 A C -0.350 177.321 177.584 0.146 0.000 1.044 109 A CA 0.425 52.502 52.037 0.067 0.000 0.754 109 A CB -0.426 18.601 19.000 0.044 0.000 0.968 109 A HN 0.638 nan 8.150 nan 0.000 0.509 110 D N 0.709 121.235 120.400 0.210 0.000 2.360 110 D HA 0.490 5.129 4.640 -0.002 0.000 0.242 110 D C 0.178 176.621 176.300 0.238 0.000 1.184 110 D CA 0.716 54.891 54.000 0.293 0.000 0.930 110 D CB 1.166 42.111 40.800 0.243 0.000 1.161 110 D HN 0.720 nan 8.370 nan 0.000 0.447 111 A N -0.176 122.826 122.820 0.302 0.000 2.515 111 A HA 0.675 4.994 4.320 -0.002 0.000 0.296 111 A C -1.078 176.670 177.584 0.273 0.000 1.094 111 A CA -0.713 51.468 52.037 0.239 0.000 0.718 111 A CB 1.867 20.996 19.000 0.216 0.000 1.307 111 A HN 0.613 nan 8.150 nan 0.000 0.408 112 A N 1.455 124.377 122.820 0.171 0.000 2.312 112 A HA 0.838 5.157 4.320 -0.002 0.000 0.328 112 A C -2.704 174.883 177.584 0.005 0.000 1.158 112 A CA -1.610 50.489 52.037 0.103 0.000 0.821 112 A CB 0.021 19.072 19.000 0.085 0.000 1.170 112 A HN 0.562 nan 8.150 nan 0.000 0.490 113 P HA 0.339 nan 4.420 nan 0.000 0.275 113 P C -0.508 176.755 177.300 -0.061 0.000 1.227 113 P CA 0.007 63.017 63.100 -0.150 0.000 0.781 113 P CB 0.753 32.196 31.700 -0.427 0.000 0.906 114 T N 2.002 116.560 114.554 0.007 0.000 3.145 114 T HA 0.308 4.656 4.350 -0.002 0.000 0.348 114 T C 0.411 175.107 174.700 -0.007 0.000 1.299 114 T CA -0.512 61.592 62.100 0.007 0.000 1.037 114 T CB -0.481 68.414 68.868 0.045 0.000 1.122 114 T HN 0.257 nan 8.240 nan 0.000 0.600 115 V N 1.307 121.185 119.914 -0.061 0.000 2.881 115 V HA 0.792 4.910 4.120 -0.002 0.000 0.303 115 V C 0.175 176.197 176.094 -0.119 0.000 1.070 115 V CA -0.426 61.824 62.300 -0.084 0.000 1.074 115 V CB 1.364 33.106 31.823 -0.135 0.000 1.012 115 V HN 0.623 nan 8.190 nan 0.000 0.482 116 S N 3.660 119.244 115.700 -0.193 0.000 2.562 116 S HA 0.591 5.060 4.470 -0.002 0.000 0.274 116 S C -0.786 173.420 174.600 -0.658 0.000 1.160 116 S CA -0.483 57.502 58.200 -0.357 0.000 0.933 116 S CB 1.390 64.405 63.200 -0.308 0.000 1.100 116 S HN 0.786 nan 8.310 nan 0.000 0.468 117 I N 3.162 123.344 120.570 -0.646 0.000 2.437 117 I HA 0.504 4.673 4.170 -0.002 0.000 0.298 117 I C -1.421 174.162 176.117 -0.891 0.000 0.984 117 I CA -0.725 60.181 61.300 -0.657 0.000 1.214 117 I CB 1.099 38.933 38.000 -0.277 0.000 1.365 117 I HN 0.538 nan 8.210 nan 0.000 0.469 118 F N 6.181 125.985 119.950 -0.244 0.000 2.445 118 F HA 0.439 4.965 4.527 -0.002 0.000 0.348 118 F C -2.251 173.354 175.800 -0.325 0.000 1.125 118 F CA -2.613 55.219 58.000 -0.280 0.000 0.983 118 F CB 0.601 39.427 39.000 -0.291 0.000 1.198 118 F HN 0.175 nan 8.300 nan 0.000 0.436 119 P HA 0.094 nan 4.420 nan 0.000 0.268 119 P C -2.077 175.075 177.300 -0.246 0.000 1.204 119 P CA -1.058 61.764 63.100 -0.463 0.000 0.768 119 P CB 0.262 31.505 31.700 -0.761 0.000 0.842 120 P HA 0.015 nan 4.420 nan 0.000 0.228 120 P C -0.506 176.701 177.300 -0.154 0.000 1.748 120 P CA 0.324 63.288 63.100 -0.228 0.000 0.909 120 P CB -0.485 31.015 31.700 -0.333 0.000 1.882 121 S N -0.069 115.568 115.700 -0.104 0.000 3.278 121 S HA -0.146 4.322 4.470 -0.002 0.000 0.857 121 S C 1.317 175.896 174.600 -0.036 0.000 1.108 121 S CA 0.247 58.407 58.200 -0.066 0.000 1.109 121 S CB -1.227 61.929 63.200 -0.072 0.000 0.774 121 S HN 0.378 nan 8.310 nan 0.000 0.261 122 S N 4.233 119.922 115.700 -0.018 0.000 2.359 122 S HA -0.195 4.273 4.470 -0.002 0.000 0.222 122 S C 1.497 176.097 174.600 0.000 0.000 1.038 122 S CA 1.908 60.108 58.200 0.001 0.000 1.051 122 S CB -0.614 62.586 63.200 0.000 0.000 0.944 122 S HN 0.893 nan 8.310 nan 0.000 0.433 123 E N 1.241 121.434 120.200 -0.010 0.000 2.274 123 E HA -0.050 4.298 4.350 -0.002 0.000 0.194 123 E C 2.316 178.908 176.600 -0.013 0.000 0.996 123 E CA 0.563 56.957 56.400 -0.010 0.000 0.840 123 E CB -0.139 29.552 29.700 -0.015 0.000 0.772 123 E HN 0.549 nan 8.360 nan 0.000 0.491 124 Q N 0.266 120.052 119.800 -0.024 0.000 1.965 124 Q HA -0.112 4.226 4.340 -0.002 0.000 0.200 124 Q C 2.324 178.319 176.000 -0.009 0.000 0.981 124 Q CA 1.043 56.829 55.803 -0.029 0.000 0.834 124 Q CB -0.229 28.475 28.738 -0.057 0.000 0.900 124 Q HN 0.324 nan 8.270 nan 0.000 0.426 125 L N 0.423 121.649 121.223 0.006 0.000 2.017 125 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 125 L C 2.456 179.352 176.870 0.042 0.000 1.073 125 L CA 1.301 56.169 54.840 0.046 0.000 0.745 125 L CB -0.653 41.464 42.059 0.097 0.000 0.894 125 L HN 0.301 nan 8.230 nan 0.000 0.432 126 T N -1.245 113.328 114.554 0.031 0.000 2.869 126 T HA -0.150 4.198 4.350 -0.002 0.000 0.270 126 T C 1.498 176.209 174.700 0.018 0.000 1.082 126 T CA 1.513 63.629 62.100 0.026 0.000 1.123 126 T CB -0.077 68.802 68.868 0.019 0.000 0.856 126 T HN 0.227 nan 8.240 nan 0.000 0.499 127 S N -0.660 115.048 115.700 0.013 0.000 2.749 127 S HA 0.560 5.028 4.470 -0.002 0.000 0.246 127 S C 1.198 175.801 174.600 0.005 0.000 1.023 127 S CA -0.020 58.184 58.200 0.007 0.000 1.012 127 S CB 1.072 64.272 63.200 0.001 0.000 0.942 127 S HN 0.671 nan 8.310 nan 0.000 0.531 128 G N 0.734 109.541 108.800 0.012 0.000 3.400 128 G HA2 0.366 4.325 3.960 -0.002 0.000 0.111 128 G HA3 0.366 4.325 3.960 -0.002 0.000 0.111 128 G C -0.000 174.907 174.900 0.012 0.000 2.370 128 G CA 0.132 45.237 45.100 0.008 0.000 1.153 128 G HN 0.779 nan 8.290 nan 0.000 0.329 129 G N -0.657 108.142 108.800 -0.002 0.000 2.645 129 G HA2 0.758 4.717 3.960 -0.002 0.000 0.292 129 G HA3 0.758 4.717 3.960 -0.002 0.000 0.292 129 G C -1.479 173.390 174.900 -0.052 0.000 1.415 129 G CA 0.401 45.496 45.100 -0.008 0.000 0.785 129 G HN 1.741 nan 8.290 nan 0.000 0.483 130 A N 0.254 123.019 122.820 -0.092 0.000 2.332 130 A HA 0.688 5.007 4.320 -0.002 0.000 0.300 130 A C 0.113 177.564 177.584 -0.222 0.000 1.153 130 A CA -0.038 51.882 52.037 -0.195 0.000 0.764 130 A CB 1.019 19.803 19.000 -0.360 0.000 1.174 130 A HN 1.828 nan 8.150 nan 0.000 0.467 131 S N 2.143 117.733 115.700 -0.184 0.000 2.464 131 S HA 0.462 4.931 4.470 -0.002 0.000 0.313 131 S C -0.198 174.305 174.600 -0.163 0.000 1.078 131 S CA -0.532 57.570 58.200 -0.163 0.000 1.096 131 S CB 0.166 63.309 63.200 -0.095 0.000 1.032 131 S HN 0.717 nan 8.310 nan 0.000 0.498 132 V N 3.987 123.761 119.914 -0.233 0.000 2.408 132 V HA 0.385 4.503 4.120 -0.002 0.000 0.267 132 V C 0.343 176.433 176.094 -0.007 0.000 1.047 132 V CA -0.689 61.519 62.300 -0.153 0.000 0.937 132 V CB 0.713 32.412 31.823 -0.207 0.000 0.999 132 V HN 0.731 nan 8.190 nan 0.000 0.472 133 V N 6.038 126.025 119.914 0.120 0.000 2.513 133 V HA 0.647 4.765 4.120 -0.002 0.000 0.299 133 V C -0.437 175.845 176.094 0.313 0.000 1.035 133 V CA -0.343 62.114 62.300 0.263 0.000 0.889 133 V CB 1.764 33.735 31.823 0.246 0.000 0.988 133 V HN 1.099 nan 8.190 nan 0.000 0.440 134 c N 7.946 126.779 118.600 0.388 0.000 2.397 134 c HA 0.717 5.285 4.570 -0.002 0.000 0.325 134 c C -1.295 173.044 174.090 0.415 0.000 1.201 134 c CA -0.765 55.702 56.329 0.230 0.000 1.377 134 c CB 0.327 42.914 42.510 0.128 0.000 2.038 134 c HN 0.687 nan 8.230 nan 0.000 0.457 135 F N 5.873 125.887 119.950 0.106 0.000 2.427 135 F HA 0.628 5.153 4.527 -0.004 0.000 0.346 135 F C -0.047 175.781 175.800 0.046 0.000 1.120 135 F CA -1.383 56.681 58.000 0.107 0.000 1.033 135 F CB 1.332 40.450 39.000 0.197 0.000 1.126 135 F HN 0.383 nan 8.300 nan 0.000 0.462 136 L N 4.719 126.075 121.223 0.222 0.000 2.280 136 L HA 0.395 4.733 4.340 -0.002 0.000 0.287 136 L C -0.002 177.045 176.870 0.294 0.000 1.023 136 L CA -0.002 54.928 54.840 0.150 0.000 0.819 136 L CB 0.617 42.684 42.059 0.015 0.000 1.212 136 L HN 0.467 nan 8.230 nan 0.000 0.420 137 N N 2.575 121.433 118.700 0.264 0.000 2.269 137 N HA 0.315 5.053 4.740 -0.002 0.000 0.304 137 N C -0.825 174.837 175.510 0.253 0.000 1.072 137 N CA -0.754 52.444 53.050 0.247 0.000 0.802 137 N CB 1.884 40.489 38.487 0.198 0.000 1.348 137 N HN 0.500 nan 8.380 nan 0.000 0.484 138 N N 0.692 119.511 118.700 0.198 0.000 2.641 138 N HA -0.222 4.517 4.740 -0.002 0.000 0.267 138 N C -1.359 174.288 175.510 0.227 0.000 1.087 138 N CA 0.745 53.879 53.050 0.141 0.000 0.731 138 N CB -1.381 37.169 38.487 0.104 0.000 0.886 138 N HN 0.404 nan 8.380 nan 0.000 0.547 139 F N -1.589 118.448 119.950 0.145 0.000 2.598 139 F HA 0.849 5.375 4.527 -0.003 0.000 0.327 139 F C -0.512 175.504 175.800 0.359 0.000 1.057 139 F CA -1.432 56.676 58.000 0.180 0.000 0.957 139 F CB 1.257 40.262 39.000 0.009 0.000 1.278 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 1.139 121.702 120.300 0.438 0.000 2.504 140 Y HA 0.638 5.187 4.550 -0.003 0.000 0.344 140 Y C -3.090 173.071 175.900 0.436 0.000 1.023 140 Y CA -2.840 55.491 58.100 0.385 0.000 1.020 140 Y CB 2.870 41.471 38.460 0.235 0.000 1.282 140 Y HN 0.408 nan 8.280 nan 0.000 0.454 141 P HA 0.253 nan 4.420 nan 0.000 0.285 141 P C -1.672 175.496 177.300 -0.220 0.000 1.259 141 P CA -0.674 61.893 63.100 -0.887 0.000 0.794 141 P CB 0.520 31.887 31.700 -0.554 0.000 0.940 142 K N 1.684 121.898 120.400 -0.310 0.000 2.307 142 K HA 0.406 4.725 4.320 -0.002 0.000 0.285 142 K C -0.820 175.784 176.600 0.006 0.000 1.073 142 K CA 0.040 56.328 56.287 0.002 0.000 0.996 142 K CB -0.390 31.780 32.500 -0.550 0.000 0.994 142 K HN 0.283 nan 8.250 nan 0.000 0.452 143 D N 2.140 122.696 120.400 0.260 0.000 2.721 143 D HA 0.452 5.091 4.640 -0.002 0.000 0.221 143 D C -1.702 174.753 176.300 0.257 0.000 1.208 143 D CA -0.479 53.619 54.000 0.163 0.000 0.755 143 D CB 1.215 42.013 40.800 -0.003 0.000 1.732 143 D HN 0.547 nan 8.370 nan 0.000 0.490 144 I N 1.812 122.512 120.570 0.217 0.000 3.244 144 I HA 0.582 4.750 4.170 -0.002 0.000 0.314 144 I C -1.998 174.186 176.117 0.112 0.000 1.342 144 I CA -0.384 60.989 61.300 0.122 0.000 0.925 144 I CB 2.232 40.215 38.000 -0.029 0.000 1.321 144 I HN 0.285 nan 8.210 nan 0.000 0.500 145 N N 2.280 121.009 118.700 0.048 0.000 2.571 145 N HA 0.515 5.254 4.740 -0.002 0.000 0.286 145 N C -2.197 173.312 175.510 -0.002 0.000 1.138 145 N CA -0.239 52.840 53.050 0.047 0.000 0.859 145 N CB 1.729 40.240 38.487 0.040 0.000 1.414 145 N HN 0.329 nan 8.380 nan 0.000 0.529 146 V N 4.214 124.128 119.914 -0.001 0.000 2.357 146 V HA 0.503 4.621 4.120 -0.002 0.000 0.284 146 V C 0.041 176.156 176.094 0.035 0.000 1.018 146 V CA -0.392 61.881 62.300 -0.045 0.000 0.841 146 V CB 1.152 32.926 31.823 -0.081 0.000 0.991 146 V HN 0.561 nan 8.190 nan 0.000 0.437 147 K N 2.988 123.381 120.400 -0.013 0.000 2.279 147 K HA 0.664 4.982 4.320 -0.002 0.000 0.238 147 K C -1.550 175.023 176.600 -0.046 0.000 1.084 147 K CA -0.705 55.632 56.287 0.082 0.000 0.885 147 K CB 2.347 34.879 32.500 0.053 0.000 1.319 147 K HN 0.472 nan 8.250 nan 0.000 0.494 148 W N 0.452 121.775 121.300 0.039 0.000 3.032 148 W HA 0.415 5.075 4.660 0.000 0.000 0.341 148 W C -0.899 175.663 176.519 0.073 0.000 1.202 148 W CA -0.431 56.952 57.345 0.062 0.000 1.132 148 W CB 1.366 30.872 29.460 0.077 0.000 1.465 148 W HN 0.282 nan 8.180 nan 0.000 0.576 149 K N 2.458 123.030 120.400 0.287 0.000 2.527 149 K HA 0.267 4.585 4.320 -0.002 0.000 0.240 149 K C 0.309 177.096 176.600 0.311 0.000 0.989 149 K CA -0.305 56.101 56.287 0.198 0.000 0.985 149 K CB 0.417 32.974 32.500 0.095 0.000 1.221 149 K HN 0.377 nan 8.250 nan 0.000 0.458 150 I N 1.185 121.938 120.570 0.306 0.000 2.163 150 I HA -0.065 4.104 4.170 -0.002 0.000 0.240 150 I C 0.604 176.849 176.117 0.213 0.000 1.081 150 I CA 1.348 62.884 61.300 0.392 0.000 1.353 150 I CB -0.414 37.794 38.000 0.347 0.000 1.054 150 I HN 0.740 nan 8.210 nan 0.000 0.407 151 D N -1.028 119.426 120.400 0.089 0.000 2.861 151 D HA 0.356 4.995 4.640 -0.002 0.000 0.216 151 D C 0.477 176.759 176.300 -0.029 0.000 1.323 151 D CA 0.702 54.645 54.000 -0.096 0.000 0.917 151 D CB 1.914 42.536 40.800 -0.295 0.000 1.582 151 D HN 0.320 nan 8.370 nan 0.000 0.576 152 G N 3.195 111.971 108.800 -0.040 0.000 5.356 152 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.309 152 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.309 152 G C 0.353 175.264 174.900 0.018 0.000 1.451 152 G CA 0.595 45.686 45.100 -0.015 0.000 0.978 152 G HN 1.053 nan 8.290 nan 0.000 0.771 153 S N 0.521 116.250 115.700 0.049 0.000 2.814 153 S HA 0.223 4.692 4.470 -0.002 0.000 0.193 153 S C -0.307 174.352 174.600 0.099 0.000 0.786 153 S CA 0.507 58.752 58.200 0.076 0.000 0.913 153 S CB 0.574 63.803 63.200 0.049 0.000 1.543 153 S HN 1.010 nan 8.310 nan 0.000 0.552 154 E N 2.422 122.690 120.200 0.114 0.000 2.568 154 E HA -0.056 4.293 4.350 -0.002 0.000 0.262 154 E C -0.143 176.534 176.600 0.128 0.000 0.961 154 E CA 0.128 56.600 56.400 0.120 0.000 0.945 154 E CB 0.480 30.273 29.700 0.156 0.000 0.924 154 E HN 0.078 nan 8.360 nan 0.000 0.467 155 R N 4.529 125.087 120.500 0.097 0.000 2.891 155 R HA 0.104 4.443 4.340 -0.002 0.000 0.248 155 R C -0.187 176.158 176.300 0.076 0.000 1.439 155 R CA 0.046 56.199 56.100 0.088 0.000 1.288 155 R CB 0.197 30.538 30.300 0.067 0.000 1.212 155 R HN 0.646 nan 8.270 nan 0.000 0.605 156 Q N 0.820 120.671 119.800 0.085 0.000 2.308 156 Q HA 0.309 4.648 4.340 -0.002 0.000 0.207 156 Q C 0.004 176.026 176.000 0.038 0.000 1.035 156 Q CA -0.272 55.560 55.803 0.049 0.000 1.008 156 Q CB 1.118 29.877 28.738 0.034 0.000 1.168 156 Q HN 0.420 nan 8.270 nan 0.000 0.565 157 N N -1.623 117.083 118.700 0.010 0.000 2.571 157 N HA 0.416 5.154 4.740 -0.002 0.000 0.273 157 N C -0.821 174.674 175.510 -0.025 0.000 1.340 157 N CA 0.032 53.084 53.050 0.003 0.000 0.789 157 N CB 2.011 40.504 38.487 0.009 0.000 1.514 157 N HN 0.777 nan 8.380 nan 0.000 0.499 158 G N -0.095 108.688 108.800 -0.028 0.000 2.203 158 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.231 158 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.231 158 G C -0.763 174.090 174.900 -0.077 0.000 1.058 158 G CA -0.304 44.768 45.100 -0.047 0.000 0.781 158 G HN 0.336 nan 8.290 nan 0.000 0.496 159 V N 0.767 120.644 119.914 -0.061 0.000 2.459 159 V HA 0.728 4.846 4.120 -0.002 0.000 0.295 159 V C 0.711 176.782 176.094 -0.039 0.000 1.029 159 V CA -0.783 61.464 62.300 -0.088 0.000 0.874 159 V CB 1.745 33.535 31.823 -0.055 0.000 0.985 159 V HN 0.355 nan 8.190 nan 0.000 0.438 160 L N 4.191 125.386 121.223 -0.046 0.000 2.365 160 L HA 0.645 4.984 4.340 -0.002 0.000 0.267 160 L C 0.153 177.018 176.870 -0.007 0.000 1.033 160 L CA -0.345 54.484 54.840 -0.018 0.000 0.802 160 L CB 1.264 43.307 42.059 -0.026 0.000 1.267 160 L HN 0.625 nan 8.230 nan 0.000 0.457 161 N N -0.723 117.963 118.700 -0.023 0.000 2.331 161 N HA 0.501 5.239 4.740 -0.002 0.000 0.280 161 N C -1.906 173.555 175.510 -0.082 0.000 1.155 161 N CA -0.441 52.551 53.050 -0.096 0.000 0.822 161 N CB 2.349 40.764 38.487 -0.121 0.000 1.619 161 N HN 0.523 nan 8.380 nan 0.000 0.476 162 S N 1.152 116.753 115.700 -0.166 0.000 2.750 162 S HA 0.374 4.842 4.470 -0.002 0.000 0.276 162 S C -1.036 173.512 174.600 -0.087 0.000 1.165 162 S CA -0.812 57.353 58.200 -0.058 0.000 1.047 162 S CB 1.140 64.305 63.200 -0.059 0.000 1.056 162 S HN 0.408 nan 8.310 nan 0.000 0.481 163 W N 1.698 123.021 121.300 0.039 0.000 2.332 163 W HA 0.441 5.100 4.660 -0.003 0.000 0.351 163 W C 0.547 177.085 176.519 0.031 0.000 1.195 163 W CA -0.496 56.881 57.345 0.053 0.000 1.334 163 W CB 1.466 30.963 29.460 0.061 0.000 1.206 163 W HN 0.416 nan 8.180 nan 0.000 0.637 164 T N 1.179 115.913 114.554 0.301 0.000 2.880 164 T HA 0.136 4.484 4.350 -0.002 0.000 0.279 164 T C -0.183 174.640 174.700 0.205 0.000 0.990 164 T CA -0.624 61.578 62.100 0.169 0.000 0.938 164 T CB 0.532 69.445 68.868 0.075 0.000 1.206 164 T HN 0.158 nan 8.240 nan 0.000 0.573 165 D N 1.038 121.500 120.400 0.103 0.000 2.377 165 D HA 0.159 4.798 4.640 -0.002 0.000 0.245 165 D C 0.127 176.409 176.300 -0.030 0.000 1.196 165 D CA -0.338 53.702 54.000 0.067 0.000 0.962 165 D CB 0.353 41.162 40.800 0.014 0.000 1.127 165 D HN 0.395 nan 8.370 nan 0.000 0.471 166 Q N 0.592 120.305 119.800 -0.144 0.000 2.286 166 Q HA 0.071 4.409 4.340 -0.002 0.000 0.257 166 Q C -0.657 175.161 176.000 -0.303 0.000 0.941 166 Q CA -0.455 55.021 55.803 -0.545 0.000 0.912 166 Q CB 0.646 29.110 28.738 -0.457 0.000 1.192 166 Q HN 0.239 nan 8.270 nan 0.000 0.410 167 D N 1.780 121.995 120.400 -0.307 0.000 2.362 167 D HA 0.018 4.656 4.640 -0.002 0.000 0.242 167 D C 0.211 176.438 176.300 -0.122 0.000 1.132 167 D CA 0.208 54.110 54.000 -0.164 0.000 0.907 167 D CB 1.414 42.132 40.800 -0.136 0.000 1.195 167 D HN 0.588 nan 8.370 nan 0.000 0.429 168 S N 0.960 116.616 115.700 -0.072 0.000 2.593 168 S HA 0.013 4.481 4.470 -0.002 0.000 0.217 168 S C 1.198 175.776 174.600 -0.036 0.000 0.966 168 S CA 0.308 58.481 58.200 -0.045 0.000 0.914 168 S CB 0.756 63.942 63.200 -0.024 0.000 0.776 168 S HN 0.366 nan 8.310 nan 0.000 0.523 169 K N 0.740 121.113 120.400 -0.044 0.000 2.378 169 K HA 0.135 4.454 4.320 -0.002 0.000 0.222 169 K C -0.918 175.657 176.600 -0.042 0.000 1.178 169 K CA 0.348 56.616 56.287 -0.032 0.000 0.827 169 K CB 0.220 32.707 32.500 -0.022 0.000 1.412 169 K HN 0.183 nan 8.250 nan 0.000 0.443 170 D N 1.370 121.741 120.400 -0.048 0.000 2.232 170 D HA 0.118 4.756 4.640 -0.002 0.000 0.242 170 D C -0.768 175.476 176.300 -0.093 0.000 1.093 170 D CA -0.167 53.803 54.000 -0.050 0.000 0.845 170 D CB 1.699 42.484 40.800 -0.025 0.000 1.124 170 D HN -0.096 nan 8.370 nan 0.000 0.467 171 S N 1.463 117.090 115.700 -0.123 0.000 4.117 171 S HA 0.138 4.606 4.470 -0.002 0.000 0.191 171 S C 0.456 174.936 174.600 -0.200 0.000 1.308 171 S CA -0.319 57.766 58.200 -0.192 0.000 0.906 171 S CB -0.501 62.575 63.200 -0.207 0.000 1.565 171 S HN 0.349 nan 8.310 nan 0.000 0.439 172 T N 1.640 116.066 114.554 -0.213 0.000 2.923 172 T HA 0.629 4.978 4.350 -0.002 0.000 0.281 172 T C -0.717 173.710 174.700 -0.455 0.000 0.995 172 T CA -0.288 61.723 62.100 -0.147 0.000 0.985 172 T CB 0.571 69.392 68.868 -0.079 0.000 1.114 172 T HN 0.381 nan 8.240 nan 0.000 0.548 173 Y N -0.594 119.586 120.300 -0.199 0.000 2.581 173 Y HA 0.628 5.176 4.550 -0.003 0.000 0.345 173 Y C 0.148 175.722 175.900 -0.543 0.000 1.036 173 Y CA -0.796 57.131 58.100 -0.289 0.000 1.042 173 Y CB 2.400 40.678 38.460 -0.303 0.000 1.289 173 Y HN 0.583 nan 8.280 nan 0.000 0.471 174 S N 1.461 117.072 115.700 -0.148 0.000 2.607 174 S HA 0.855 5.324 4.470 -0.002 0.000 0.273 174 S C -1.439 173.230 174.600 0.116 0.000 1.148 174 S CA -0.867 57.299 58.200 -0.056 0.000 0.833 174 S CB 2.145 65.363 63.200 0.031 0.000 1.130 174 S HN 0.581 nan 8.310 nan 0.000 0.470 175 M N -0.273 119.425 119.600 0.164 0.000 2.682 175 M HA 0.815 5.294 4.480 -0.002 0.000 0.272 175 M C -1.246 174.994 176.300 -0.099 0.000 1.232 175 M CA -0.643 54.602 55.300 -0.092 0.000 0.849 175 M CB 1.407 33.696 32.600 -0.519 0.000 1.695 175 M HN 0.483 nan 8.290 nan 0.000 0.481 176 S N -0.346 115.249 115.700 -0.175 0.000 2.570 176 S HA 0.924 5.393 4.470 -0.002 0.000 0.286 176 S C -0.941 173.662 174.600 0.004 0.000 1.099 176 S CA -0.690 57.489 58.200 -0.035 0.000 0.913 176 S CB 1.856 64.946 63.200 -0.184 0.000 1.085 176 S HN 0.976 nan 8.310 nan 0.000 0.480 177 S N 0.241 116.039 115.700 0.163 0.000 2.536 177 S HA 0.813 5.281 4.470 -0.002 0.000 0.298 177 S C -1.167 173.579 174.600 0.243 0.000 1.083 177 S CA -0.385 57.937 58.200 0.204 0.000 0.995 177 S CB 1.589 64.998 63.200 0.348 0.000 1.058 177 S HN 0.805 nan 8.310 nan 0.000 0.488 178 T N 3.656 118.257 114.554 0.079 0.000 2.881 178 T HA 0.418 4.766 4.350 -0.002 0.000 0.291 178 T C -1.182 173.342 174.700 -0.293 0.000 0.990 178 T CA -0.367 61.692 62.100 -0.068 0.000 0.976 178 T CB 1.076 69.925 68.868 -0.033 0.000 0.970 178 T HN 0.497 nan 8.240 nan 0.000 0.438 179 L N 3.584 124.458 121.223 -0.581 0.000 2.292 179 L HA 0.635 4.973 4.340 -0.002 0.000 0.284 179 L C 0.026 176.676 176.870 -0.366 0.000 1.065 179 L CA 0.369 54.830 54.840 -0.633 0.000 0.806 179 L CB 1.269 42.721 42.059 -1.010 0.000 1.175 179 L HN 0.538 nan 8.230 nan 0.000 0.431 180 T N 5.886 120.294 114.554 -0.242 0.000 2.770 180 T HA 0.710 5.058 4.350 -0.002 0.000 0.283 180 T C -1.176 173.447 174.700 -0.128 0.000 0.988 180 T CA -0.217 61.786 62.100 -0.162 0.000 0.957 180 T CB 0.437 69.237 68.868 -0.114 0.000 0.930 180 T HN 0.470 nan 8.240 nan 0.000 0.443 181 L N 3.405 124.563 121.223 -0.108 0.000 2.582 181 L HA 0.521 4.859 4.340 -0.002 0.000 0.257 181 L C 0.039 176.894 176.870 -0.025 0.000 0.974 181 L CA -0.504 54.296 54.840 -0.067 0.000 0.851 181 L CB 2.306 44.321 42.059 -0.074 0.000 1.424 181 L HN 0.682 nan 8.230 nan 0.000 0.412 182 T N -0.736 113.815 114.554 -0.006 0.000 2.932 182 T HA 0.107 4.455 4.350 -0.002 0.000 0.312 182 T C 1.112 175.847 174.700 0.059 0.000 1.071 182 T CA 0.026 62.136 62.100 0.015 0.000 1.128 182 T CB 0.530 69.402 68.868 0.006 0.000 0.984 182 T HN 0.710 nan 8.240 nan 0.000 0.549 183 K N 0.747 121.190 120.400 0.072 0.000 2.173 183 K HA -0.225 4.093 4.320 -0.002 0.000 0.207 183 K C 1.152 177.791 176.600 0.065 0.000 1.046 183 K CA 1.774 58.127 56.287 0.109 0.000 0.929 183 K CB -0.216 32.332 32.500 0.080 0.000 0.720 183 K HN 0.659 nan 8.250 nan 0.000 0.453 184 D N -0.117 120.305 120.400 0.037 0.000 2.663 184 D HA 0.019 4.658 4.640 -0.002 0.000 0.243 184 D C 0.408 176.712 176.300 0.007 0.000 1.218 184 D CA 0.263 54.272 54.000 0.016 0.000 0.846 184 D CB 0.338 41.143 40.800 0.010 0.000 1.014 184 D HN 0.469 nan 8.370 nan 0.000 0.476 185 E N -1.951 118.262 120.200 0.023 0.000 2.321 185 E HA -0.098 4.250 4.350 -0.002 0.000 0.256 185 E C 0.909 177.565 176.600 0.092 0.000 1.101 185 E CA -0.299 56.106 56.400 0.009 0.000 1.790 185 E CB -0.653 29.029 29.700 -0.030 0.000 3.331 185 E HN 0.055 nan 8.360 nan 0.000 1.027 186 Y N 2.608 122.940 120.300 0.053 0.000 2.097 186 Y HA 0.006 4.554 4.550 -0.004 0.000 0.282 186 Y C 0.896 176.905 175.900 0.182 0.000 1.152 186 Y CA 2.098 60.268 58.100 0.117 0.000 1.136 186 Y CB 0.054 38.523 38.460 0.016 0.000 0.975 186 Y HN 0.039 nan 8.280 nan 0.000 0.498 187 E N 0.995 121.012 120.200 -0.304 0.000 2.545 187 E HA 0.034 4.383 4.350 -0.002 0.000 0.271 187 E C 0.628 177.141 176.600 -0.144 0.000 1.508 187 E CA 0.128 56.315 56.400 -0.356 0.000 1.774 187 E CB -0.061 29.533 29.700 -0.178 0.000 1.460 187 E HN 0.575 nan 8.360 nan 0.000 0.449 188 R N -1.716 118.746 120.500 -0.063 0.000 2.599 188 R HA 0.136 4.475 4.340 -0.002 0.000 0.248 188 R C 1.418 177.807 176.300 0.148 0.000 0.970 188 R CA -0.137 55.983 56.100 0.035 0.000 1.188 188 R CB 0.572 30.907 30.300 0.058 0.000 1.736 188 R HN 0.177 nan 8.270 nan 0.000 0.504 189 H N -0.147 118.902 119.070 -0.034 0.000 2.652 189 H HA 0.190 4.745 4.556 -0.002 0.000 0.274 189 H C 0.333 175.443 175.328 -0.364 0.000 1.021 189 H CA 0.076 56.050 56.048 -0.122 0.000 1.187 189 H CB 0.713 30.481 29.762 0.010 0.000 1.505 189 H HN 0.084 nan 8.280 nan 0.000 0.530 190 N N 0.297 118.780 118.700 -0.361 0.000 1.961 190 N HA -0.210 4.529 4.740 -0.002 0.000 0.215 190 N C -0.600 174.549 175.510 -0.602 0.000 0.579 190 N CA 2.083 54.880 53.050 -0.422 0.000 4.210 190 N CB -1.031 37.274 38.487 -0.304 0.000 0.734 190 N HN 0.112 nan 8.380 nan 0.000 0.239 191 S N 0.131 115.431 115.700 -0.667 0.000 2.542 191 S HA 0.492 4.961 4.470 -0.002 0.000 0.245 191 S C -1.427 172.993 174.600 -0.300 0.000 1.325 191 S CA -0.539 57.391 58.200 -0.451 0.000 1.176 191 S CB 0.391 63.432 63.200 -0.265 0.000 1.045 191 S HN 0.339 nan 8.310 nan 0.000 0.481 192 Y N 0.768 121.088 120.300 0.032 0.000 2.341 192 Y HA 0.647 5.196 4.550 -0.002 0.000 0.337 192 Y C 0.782 176.852 175.900 0.284 0.000 1.014 192 Y CA -0.821 57.428 58.100 0.248 0.000 1.111 192 Y CB 1.500 40.204 38.460 0.406 0.000 1.194 192 Y HN 0.262 nan 8.280 nan 0.000 0.462 193 T N 3.008 117.764 114.554 0.336 0.000 2.881 193 T HA 0.385 4.733 4.350 -0.002 0.000 0.290 193 T C -0.913 173.528 174.700 -0.431 0.000 1.000 193 T CA -0.784 61.324 62.100 0.014 0.000 0.978 193 T CB 0.357 69.219 68.868 -0.009 0.000 0.997 193 T HN 0.843 nan 8.240 nan 0.000 0.443 194 c N 3.272 121.401 118.600 -0.786 0.000 2.347 194 c HA 0.722 5.291 4.570 -0.002 0.000 0.353 194 c C 0.329 174.071 174.090 -0.579 0.000 1.273 194 c CA -1.079 54.514 56.329 -1.228 0.000 1.861 194 c CB -0.291 41.528 42.510 -1.153 0.000 2.420 194 c HN 0.811 nan 8.230 nan 0.000 0.542 195 E N 2.224 122.134 120.200 -0.483 0.000 2.151 195 E HA 0.594 4.942 4.350 -0.002 0.000 0.275 195 E C -0.685 175.785 176.600 -0.217 0.000 0.936 195 E CA -0.011 56.237 56.400 -0.253 0.000 0.777 195 E CB 1.771 31.375 29.700 -0.160 0.000 1.108 195 E HN 0.986 nan 8.360 nan 0.000 0.401 196 A N 3.636 126.351 122.820 -0.174 0.000 2.342 196 A HA 0.637 4.955 4.320 -0.002 0.000 0.323 196 A C -0.610 176.916 177.584 -0.097 0.000 1.125 196 A CA -0.588 51.359 52.037 -0.150 0.000 0.785 196 A CB 1.537 20.423 19.000 -0.190 0.000 1.221 196 A HN 0.533 nan 8.150 nan 0.000 0.463 197 T N 1.559 116.076 114.554 -0.061 0.000 2.807 197 T HA 0.669 5.017 4.350 -0.002 0.000 0.279 197 T C -0.955 173.766 174.700 0.035 0.000 0.993 197 T CA -0.049 62.041 62.100 -0.017 0.000 0.970 197 T CB 0.872 69.736 68.868 -0.007 0.000 0.950 197 T HN 0.834 nan 8.240 nan 0.000 0.441 198 H N 0.819 119.842 119.070 -0.078 0.000 3.064 198 H HA 0.308 4.863 4.556 -0.002 0.000 0.352 198 H C 0.526 175.827 175.328 -0.045 0.000 1.260 198 H CA -0.889 55.111 56.048 -0.080 0.000 1.160 198 H CB 1.347 31.026 29.762 -0.138 0.000 1.879 198 H HN 0.533 nan 8.280 nan 0.000 0.544 199 K N 0.847 121.117 120.400 -0.218 0.000 2.633 199 K HA -0.071 4.247 4.320 -0.002 0.000 0.193 199 K C 0.472 177.031 176.600 -0.068 0.000 1.033 199 K CA 1.631 57.833 56.287 -0.142 0.000 0.980 199 K CB -0.077 32.319 32.500 -0.174 0.000 0.800 199 K HN 0.567 nan 8.250 nan 0.000 0.493 200 T N -3.351 111.218 114.554 0.025 0.000 3.054 200 T HA 0.058 4.406 4.350 -0.002 0.000 0.259 200 T C 0.808 175.551 174.700 0.071 0.000 1.092 200 T CA -0.204 61.956 62.100 0.100 0.000 1.121 200 T CB 0.316 69.332 68.868 0.247 0.000 0.912 200 T HN 0.109 nan 8.240 nan 0.000 0.489 201 S N 0.440 116.175 115.700 0.059 0.000 2.568 201 S HA 0.498 4.966 4.470 -0.002 0.000 0.293 201 S C 1.210 175.820 174.600 0.016 0.000 1.089 201 S CA -0.288 57.931 58.200 0.031 0.000 0.945 201 S CB 1.860 65.073 63.200 0.022 0.000 1.077 201 S HN 0.446 nan 8.310 nan 0.000 0.485 202 T N 0.487 115.046 114.554 0.009 0.000 2.896 202 T HA 0.087 4.436 4.350 -0.002 0.000 0.263 202 T C 0.824 175.523 174.700 -0.002 0.000 1.050 202 T CA 0.462 62.564 62.100 0.002 0.000 1.140 202 T CB -0.269 68.600 68.868 0.002 0.000 0.877 202 T HN 0.394 nan 8.240 nan 0.000 0.457 203 S N 3.285 118.982 115.700 -0.004 0.000 2.617 203 S HA 0.441 4.910 4.470 -0.002 0.000 0.269 203 S C -2.415 172.175 174.600 -0.016 0.000 1.292 203 S CA -1.225 56.968 58.200 -0.012 0.000 1.010 203 S CB 0.731 63.922 63.200 -0.015 0.000 0.944 203 S HN 0.364 nan 8.310 nan 0.000 0.536 204 P HA 0.250 nan 4.420 nan 0.000 0.276 204 P C -0.926 176.342 177.300 -0.053 0.000 1.230 204 P CA -0.268 62.808 63.100 -0.039 0.000 0.776 204 P CB 0.397 32.073 31.700 -0.040 0.000 0.888 205 I N 3.478 124.004 120.570 -0.073 0.000 2.353 205 I HA 0.148 4.317 4.170 -0.002 0.000 0.293 205 I C 0.336 176.389 176.117 -0.106 0.000 0.992 205 I CA -0.722 60.531 61.300 -0.079 0.000 1.268 205 I CB 1.608 39.561 38.000 -0.079 0.000 1.387 205 I HN 0.075 nan 8.210 nan 0.000 0.478 206 V N 7.381 127.241 119.914 -0.090 0.000 2.257 206 V HA 0.244 4.362 4.120 -0.002 0.000 0.269 206 V C 0.231 176.272 176.094 -0.088 0.000 1.040 206 V CA -0.722 61.519 62.300 -0.098 0.000 0.813 206 V CB 0.963 32.745 31.823 -0.068 0.000 1.065 206 V HN 0.595 nan 8.190 nan 0.000 0.457 207 K N 2.887 123.221 120.400 -0.111 0.000 2.263 207 K HA 0.541 4.859 4.320 -0.002 0.000 0.272 207 K C 0.092 176.666 176.600 -0.043 0.000 1.033 207 K CA 0.005 56.244 56.287 -0.080 0.000 0.884 207 K CB 1.270 33.705 32.500 -0.109 0.000 1.107 207 K HN 0.598 nan 8.250 nan 0.000 0.460 208 S N 3.099 118.806 115.700 0.011 0.000 2.730 208 S HA 0.715 5.184 4.470 -0.002 0.000 0.284 208 S C -1.405 173.318 174.600 0.205 0.000 1.153 208 S CA -0.594 57.656 58.200 0.084 0.000 0.995 208 S CB 0.407 63.630 63.200 0.039 0.000 1.058 208 S HN 0.502 nan 8.310 nan 0.000 0.552 209 F N 1.849 121.833 119.950 0.057 0.000 2.690 209 F HA 0.558 5.083 4.527 -0.003 0.000 0.311 209 F C -2.323 173.554 175.800 0.128 0.000 1.111 209 F CA -0.786 57.270 58.000 0.094 0.000 1.003 209 F CB 0.833 39.904 39.000 0.118 0.000 1.283 209 F HN 0.630 nan 8.300 nan 0.000 0.442 210 N N 3.009 121.354 118.700 -0.591 0.000 2.406 210 N HA 0.286 5.024 4.740 -0.002 0.000 0.283 210 N C -0.789 174.459 175.510 -0.436 0.000 1.074 210 N CA -1.065 51.646 53.050 -0.565 0.000 0.916 210 N CB 1.643 39.982 38.487 -0.247 0.000 1.639 210 N HN 0.796 nan 8.380 nan 0.000 0.485 211 R N 0.217 120.497 120.500 -0.367 0.000 1.022 211 R HA -0.267 4.071 4.340 -0.002 0.000 0.161 211 R C -0.666 175.732 176.300 0.163 0.000 0.425 211 R CA 0.834 56.933 56.100 -0.002 0.000 0.262 211 R CB -1.407 28.883 30.300 -0.016 0.000 1.734 211 R HN 0.835 nan 8.270 nan 0.000 0.595 212 N N -0.163 118.695 118.700 0.264 0.000 2.321 212 N HA 0.208 4.946 4.740 -0.002 0.000 0.299 212 N C -1.351 174.341 175.510 0.303 0.000 1.048 212 N CA -0.867 52.320 53.050 0.227 0.000 0.836 212 N CB 1.491 40.066 38.487 0.147 0.000 1.269 212 N HN 0.027 nan 8.380 nan 0.000 0.486 213 E N 1.121 121.430 120.200 0.183 0.000 7.817 213 E HA -0.148 4.201 4.350 -0.002 0.000 0.463 213 E C -1.374 175.314 176.600 0.145 0.000 0.621 213 E CA -0.153 56.320 56.400 0.122 0.000 1.169 213 E CB -1.011 28.729 29.700 0.067 0.000 0.974 213 E HN 0.803 nan 8.360 nan 0.000 0.262 214 C N 0.000 119.357 119.300 0.095 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.077 59.018 0.098 0.000 1.963 214 C CB 0.000 27.784 27.740 0.073 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568