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 1fgn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGAE LVRPGALVKL ScKASGFNIK DYYMHWVKQR PEQGLEWIGL DATA SEQUENCE IDPENGNTIY DPKFQGKASI TADTSSNTAY LQLSSLTSED TAVYYcARDN DATA SEQUENCE SYYFDYWGQG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKI 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 0.000 176.569 176.600 -0.052 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 I N 3.728 124.225 120.570 -0.123 0.000 2.371 2 I HA 0.171 4.359 4.170 0.031 0.000 0.290 2 I C -0.246 175.735 176.117 -0.227 0.000 1.028 2 I CA 0.219 61.374 61.300 -0.242 0.000 1.345 2 I CB 1.020 38.598 38.000 -0.704 0.000 1.407 2 I HN 0.256 nan 8.210 nan 0.000 0.501 3 Q N 6.861 126.598 119.800 -0.106 0.000 2.353 3 Q HA 0.587 4.946 4.340 0.031 0.000 0.275 3 Q C -1.915 174.083 176.000 -0.004 0.000 1.029 3 Q CA -0.993 54.783 55.803 -0.046 0.000 0.848 3 Q CB 2.429 31.156 28.738 -0.019 0.000 1.390 3 Q HN 0.546 nan 8.270 nan 0.000 0.401 4 L N 2.828 124.065 121.223 0.024 0.000 2.295 4 L HA 0.340 4.699 4.340 0.031 0.000 0.281 4 L C -0.363 176.512 176.870 0.008 0.000 1.018 4 L CA -0.775 54.074 54.840 0.015 0.000 0.841 4 L CB 1.527 43.600 42.059 0.023 0.000 1.218 4 L HN 0.518 nan 8.230 nan 0.000 0.424 5 Q N 3.904 123.696 119.800 -0.014 0.000 2.267 5 Q HA 0.380 4.739 4.340 0.031 0.000 0.255 5 Q C -0.798 175.207 176.000 0.008 0.000 0.923 5 Q CA -0.181 55.622 55.803 -0.001 0.000 0.925 5 Q CB 2.195 30.926 28.738 -0.012 0.000 1.195 5 Q HN 0.576 nan 8.270 nan 0.000 0.417 6 Q N 0.306 120.125 119.800 0.031 0.000 2.399 6 Q HA 0.313 4.672 4.340 0.031 0.000 0.276 6 Q C 0.454 176.483 176.000 0.049 0.000 1.098 6 Q CA -0.592 55.246 55.803 0.058 0.000 0.827 6 Q CB 1.740 30.528 28.738 0.084 0.000 1.386 6 Q HN 0.585 nan 8.270 nan 0.000 0.443 7 S N 0.449 116.187 115.700 0.064 0.000 2.528 7 S HA -0.135 4.354 4.470 0.031 0.000 0.244 7 S C 1.349 175.959 174.600 0.017 0.000 0.982 7 S CA 0.883 59.106 58.200 0.039 0.000 0.953 7 S CB -0.443 62.783 63.200 0.044 0.000 0.754 7 S HN 1.007 nan 8.310 nan 0.000 0.529 8 G N 1.367 110.179 108.800 0.020 0.000 3.246 8 G HA2 -0.253 3.726 3.960 0.031 0.000 0.227 8 G HA3 -0.253 3.726 3.960 0.031 0.000 0.227 8 G C 0.154 175.041 174.900 -0.021 0.000 1.291 8 G CA 0.277 45.375 45.100 -0.004 0.000 0.900 8 G HN 1.530 nan 8.290 nan 0.000 0.538 9 A N -0.712 122.091 122.820 -0.028 0.000 2.565 9 A HA 0.733 5.072 4.320 0.031 0.000 0.298 9 A C -0.873 176.687 177.584 -0.041 0.000 1.062 9 A CA 0.450 52.461 52.037 -0.043 0.000 0.723 9 A CB 1.261 20.213 19.000 -0.081 0.000 1.282 9 A HN 0.700 nan 8.150 nan 0.000 0.400 10 E N 0.425 120.608 120.200 -0.029 0.000 2.354 10 E HA 0.390 4.759 4.350 0.031 0.000 0.283 10 E C -1.951 174.647 176.600 -0.003 0.000 0.938 10 E CA -0.811 55.577 56.400 -0.019 0.000 0.777 10 E CB 2.383 32.073 29.700 -0.016 0.000 1.222 10 E HN 0.598 nan 8.360 nan 0.000 0.423 11 L N 4.671 125.903 121.223 0.015 0.000 2.262 11 L HA 0.433 4.791 4.340 0.031 0.000 0.288 11 L C -1.006 175.898 176.870 0.056 0.000 1.035 11 L CA -0.510 54.364 54.840 0.057 0.000 0.820 11 L CB 0.962 43.086 42.059 0.109 0.000 1.204 11 L HN 0.332 nan 8.230 nan 0.000 0.424 12 V N 2.699 122.647 119.914 0.056 0.000 2.864 12 V HA 0.756 4.895 4.120 0.031 0.000 0.314 12 V C -0.063 176.063 176.094 0.054 0.000 1.073 12 V CA -1.023 61.300 62.300 0.040 0.000 0.956 12 V CB 1.781 33.611 31.823 0.011 0.000 1.023 12 V HN 0.681 nan 8.190 nan 0.000 0.435 13 R N 3.218 123.742 120.500 0.039 0.000 2.410 13 R HA 0.566 4.925 4.340 0.031 0.000 0.288 13 R C -2.621 173.696 176.300 0.029 0.000 1.051 13 R CA -2.402 53.722 56.100 0.039 0.000 1.021 13 R CB 0.279 30.596 30.300 0.028 0.000 1.032 13 R HN 0.622 nan 8.270 nan 0.000 0.481 14 P HA 0.027 nan 4.420 nan 0.000 0.261 14 P C 0.391 177.698 177.300 0.012 0.000 1.183 14 P CA 0.796 63.910 63.100 0.024 0.000 0.761 14 P CB 0.629 32.345 31.700 0.026 0.000 0.785 15 G N 1.790 110.594 108.800 0.007 0.000 2.232 15 G HA2 -0.140 3.839 3.960 0.031 0.000 0.226 15 G HA3 -0.140 3.839 3.960 0.031 0.000 0.226 15 G C 0.428 175.323 174.900 -0.008 0.000 0.996 15 G CA 0.131 45.230 45.100 -0.002 0.000 0.626 15 G HN 0.851 nan 8.290 nan 0.000 0.509 16 A N -0.285 122.531 122.820 -0.007 0.000 2.275 16 A HA 0.948 5.286 4.320 0.031 0.000 0.282 16 A C 0.242 177.810 177.584 -0.026 0.000 1.275 16 A CA 0.568 52.596 52.037 -0.015 0.000 0.842 16 A CB 0.335 19.329 19.000 -0.011 0.000 1.280 16 A HN 1.828 nan 8.150 nan 0.000 0.508 17 L N -2.783 118.418 121.223 -0.037 0.000 2.309 17 L HA 0.940 5.299 4.340 0.031 0.000 0.261 17 L C -0.531 176.300 176.870 -0.065 0.000 1.021 17 L CA -1.007 53.801 54.840 -0.055 0.000 0.823 17 L CB 1.291 43.315 42.059 -0.059 0.000 1.366 17 L HN 0.719 nan 8.230 nan 0.000 0.423 18 V N 0.614 120.472 119.914 -0.093 0.000 3.049 18 V HA 0.632 4.771 4.120 0.031 0.000 0.309 18 V C -1.372 174.639 176.094 -0.138 0.000 1.148 18 V CA -0.597 61.639 62.300 -0.106 0.000 0.990 18 V CB 2.310 34.062 31.823 -0.119 0.000 1.039 18 V HN 0.999 nan 8.190 nan 0.000 0.430 19 K N 5.255 125.585 120.400 -0.118 0.000 2.502 19 K HA 0.644 4.983 4.320 0.031 0.000 0.254 19 K C -1.619 174.937 176.600 -0.073 0.000 0.947 19 K CA -0.581 55.638 56.287 -0.114 0.000 0.834 19 K CB 1.423 33.869 32.500 -0.091 0.000 1.112 19 K HN 0.675 nan 8.250 nan 0.000 0.427 20 L N 2.533 123.676 121.223 -0.133 0.000 2.344 20 L HA 0.498 4.857 4.340 0.031 0.000 0.272 20 L C 0.171 177.102 176.870 0.100 0.000 1.035 20 L CA -0.777 54.027 54.840 -0.060 0.000 0.807 20 L CB 1.855 43.800 42.059 -0.189 0.000 1.237 20 L HN 0.704 nan 8.230 nan 0.000 0.442 21 S N -0.012 115.800 115.700 0.188 0.000 2.638 21 S HA 0.616 5.105 4.470 0.031 0.000 0.302 21 S C -0.841 173.870 174.600 0.185 0.000 1.096 21 S CA -0.808 57.482 58.200 0.151 0.000 0.953 21 S CB 2.018 65.275 63.200 0.096 0.000 1.107 21 S HN 0.711 nan 8.310 nan 0.000 0.503 22 c N 2.529 121.146 118.600 0.028 0.000 2.789 22 c HA 0.572 5.161 4.570 0.031 0.000 0.324 22 c C -0.503 173.511 174.090 -0.126 0.000 1.042 22 c CA -0.577 55.726 56.329 -0.044 0.000 1.396 22 c CB -0.438 41.966 42.510 -0.177 0.000 1.870 22 c HN 1.043 nan 8.230 nan 0.000 0.470 23 K N 4.460 124.801 120.400 -0.099 0.000 2.258 23 K HA 0.680 5.019 4.320 0.031 0.000 0.284 23 K C 0.022 176.542 176.600 -0.133 0.000 1.051 23 K CA 0.013 56.229 56.287 -0.120 0.000 0.923 23 K CB 1.147 33.597 32.500 -0.082 0.000 1.046 23 K HN 0.821 nan 8.250 nan 0.000 0.474 24 A N 3.148 125.842 122.820 -0.211 0.000 2.303 24 A HA 0.546 4.885 4.320 0.031 0.000 0.317 24 A C -0.828 176.550 177.584 -0.345 0.000 1.149 24 A CA -0.586 51.264 52.037 -0.312 0.000 0.822 24 A CB 1.101 19.712 19.000 -0.648 0.000 1.131 24 A HN 0.730 nan 8.150 nan 0.000 0.493 25 S N -0.570 114.964 115.700 -0.277 0.000 2.599 25 S HA 0.706 5.195 4.470 0.031 0.000 0.294 25 S C 0.895 175.403 174.600 -0.153 0.000 1.094 25 S CA 0.115 58.196 58.200 -0.198 0.000 0.931 25 S CB 1.680 64.820 63.200 -0.101 0.000 1.093 25 S HN 2.298 nan 8.310 nan 0.000 0.488 26 G N 0.644 109.381 108.800 -0.104 0.000 2.245 26 G HA2 -0.244 3.735 3.960 0.031 0.000 0.264 26 G HA3 -0.244 3.735 3.960 0.031 0.000 0.264 26 G C -0.118 174.836 174.900 0.091 0.000 0.985 26 G CA 1.092 46.189 45.100 -0.004 0.000 0.625 26 G HN 1.369 nan 8.290 nan 0.000 0.536 27 F N -1.536 118.362 119.950 -0.085 0.000 2.713 27 F HA 0.726 5.272 4.527 0.030 0.000 0.311 27 F C -1.031 174.782 175.800 0.021 0.000 1.141 27 F CA -1.957 56.029 58.000 -0.023 0.000 0.939 27 F CB 0.753 39.705 39.000 -0.080 0.000 1.325 27 F HN -0.032 nan 8.300 nan 0.000 0.453 28 N N 2.608 121.373 118.700 0.110 0.000 2.434 28 N HA 0.273 5.031 4.740 0.031 0.000 0.272 28 N C 1.134 176.761 175.510 0.195 0.000 1.040 28 N CA -0.296 52.765 53.050 0.018 0.000 0.956 28 N CB 1.459 39.986 38.487 0.066 0.000 1.108 28 N HN 0.939 nan 8.380 nan 0.000 0.481 29 I N 2.373 122.949 120.570 0.010 0.000 2.756 29 I HA -0.163 4.026 4.170 0.031 0.000 0.262 29 I C 1.837 178.077 176.117 0.205 0.000 1.225 29 I CA 1.013 62.428 61.300 0.192 0.000 1.472 29 I CB -0.044 37.985 38.000 0.048 0.000 1.094 29 I HN 0.462 nan 8.210 nan 0.000 0.454 30 K N 0.576 121.045 120.400 0.115 0.000 2.280 30 K HA -0.133 4.206 4.320 0.031 0.000 0.202 30 K C 0.894 177.520 176.600 0.043 0.000 1.047 30 K CA 1.519 57.851 56.287 0.075 0.000 0.942 30 K CB -0.353 32.170 32.500 0.038 0.000 0.739 30 K HN 0.357 nan 8.250 nan 0.000 0.457 31 D N -0.484 119.939 120.400 0.038 0.000 2.349 31 D HA 0.058 4.717 4.640 0.031 0.000 0.215 31 D C -0.316 175.650 176.300 -0.556 0.000 1.016 31 D CA 0.602 54.460 54.000 -0.238 0.000 0.870 31 D CB 0.203 40.820 40.800 -0.306 0.000 0.917 31 D HN 0.179 nan 8.370 nan 0.000 0.524 32 Y N -1.218 119.113 120.300 0.052 0.000 2.638 32 Y HA 0.316 4.886 4.550 0.033 0.000 0.339 32 Y C -0.408 175.567 175.900 0.124 0.000 1.084 32 Y CA -1.292 56.807 58.100 -0.002 0.000 1.068 32 Y CB 0.796 39.277 38.460 0.035 0.000 1.294 32 Y HN -0.259 nan 8.280 nan 0.000 0.480 33 Y N 1.714 122.161 120.300 0.245 0.000 2.310 33 Y HA 0.486 5.054 4.550 0.031 0.000 0.326 33 Y C -0.153 175.868 175.900 0.201 0.000 1.151 33 Y CA -1.720 56.487 58.100 0.179 0.000 1.195 33 Y CB 0.954 39.554 38.460 0.233 0.000 1.210 33 Y HN 0.263 nan 8.280 nan 0.000 0.483 34 M N 3.763 123.508 119.600 0.241 0.000 2.311 34 M HA 0.342 4.841 4.480 0.031 0.000 0.325 34 M C -0.552 175.711 176.300 -0.061 0.000 1.061 34 M CA -0.510 54.825 55.300 0.058 0.000 0.957 34 M CB 1.398 33.980 32.600 -0.028 0.000 1.646 34 M HN 0.682 nan 8.290 nan 0.000 0.434 35 H N 0.459 119.309 119.070 -0.366 0.000 2.616 35 H HA 0.449 5.024 4.556 0.032 0.000 0.353 35 H C -1.352 173.649 175.328 -0.545 0.000 1.170 35 H CA -0.464 55.371 56.048 -0.355 0.000 1.212 35 H CB 2.042 31.604 29.762 -0.333 0.000 1.653 35 H HN 0.647 nan 8.280 nan 0.000 0.537 36 W N 1.463 122.613 121.300 -0.250 0.000 2.538 36 W HA 0.438 5.116 4.660 0.031 0.000 0.322 36 W C -0.975 175.417 176.519 -0.212 0.000 1.028 36 W CA -0.433 56.801 57.345 -0.185 0.000 1.228 36 W CB 1.596 30.953 29.460 -0.172 0.000 1.356 36 W HN 0.163 nan 8.180 nan 0.000 0.452 37 V N 3.372 123.411 119.914 0.208 0.000 2.769 37 V HA 0.543 4.682 4.120 0.031 0.000 0.312 37 V C -0.348 175.923 176.094 0.295 0.000 1.061 37 V CA -1.487 60.964 62.300 0.252 0.000 0.931 37 V CB 1.781 33.846 31.823 0.404 0.000 1.010 37 V HN 0.422 nan 8.190 nan 0.000 0.433 38 K N 2.714 123.213 120.400 0.165 0.000 2.328 38 K HA 0.723 5.061 4.320 0.031 0.000 0.246 38 K C -1.217 175.426 176.600 0.071 0.000 0.955 38 K CA -0.680 55.581 56.287 -0.045 0.000 0.817 38 K CB 2.253 34.690 32.500 -0.105 0.000 1.208 38 K HN 0.788 nan 8.250 nan 0.000 0.432 39 Q N 3.633 123.418 119.800 -0.025 0.000 2.406 39 Q HA 0.238 4.597 4.340 0.031 0.000 0.244 39 Q C -1.410 174.587 176.000 -0.006 0.000 0.884 39 Q CA -0.621 55.222 55.803 0.066 0.000 0.813 39 Q CB 1.268 30.124 28.738 0.196 0.000 1.368 39 Q HN 0.576 nan 8.270 nan 0.000 0.439 40 R N 4.022 124.534 120.500 0.020 0.000 2.539 40 R HA 0.170 4.529 4.340 0.031 0.000 0.275 40 R C -1.804 174.519 176.300 0.038 0.000 1.077 40 R CA -1.389 54.725 56.100 0.022 0.000 1.097 40 R CB 0.221 30.549 30.300 0.046 0.000 1.018 40 R HN 0.502 nan 8.270 nan 0.000 0.483 41 P HA -0.294 nan 4.420 nan 0.000 0.220 41 P C -0.353 176.978 177.300 0.051 0.000 0.885 41 P CA 1.767 64.896 63.100 0.048 0.000 1.045 41 P CB 0.155 31.892 31.700 0.062 0.000 0.724 42 E N -0.881 119.351 120.200 0.053 0.000 2.542 42 E HA 0.188 4.557 4.350 0.031 0.000 0.224 42 E C 0.200 176.829 176.600 0.049 0.000 1.110 42 E CA -0.094 56.336 56.400 0.050 0.000 1.350 42 E CB 0.005 29.735 29.700 0.049 0.000 1.302 42 E HN 0.404 nan 8.360 nan 0.000 0.435 43 Q N -0.495 119.337 119.800 0.054 0.000 2.587 43 Q HA 0.542 4.901 4.340 0.031 0.000 0.293 43 Q C 0.316 176.357 176.000 0.068 0.000 1.083 43 Q CA -1.203 54.636 55.803 0.059 0.000 0.792 43 Q CB 1.576 30.352 28.738 0.064 0.000 1.484 43 Q HN 0.319 nan 8.270 nan 0.000 0.446 44 G N 0.183 109.028 108.800 0.075 0.000 2.684 44 G HA2 0.339 4.318 3.960 0.031 0.000 0.255 44 G HA3 0.339 4.318 3.960 0.031 0.000 0.255 44 G C -0.455 174.516 174.900 0.117 0.000 1.219 44 G CA -0.499 44.653 45.100 0.087 0.000 0.901 44 G HN 0.371 nan 8.290 nan 0.000 0.548 45 L N 0.006 121.310 121.223 0.136 0.000 2.371 45 L HA 0.382 4.741 4.340 0.031 0.000 0.272 45 L C 0.409 177.417 176.870 0.229 0.000 1.124 45 L CA 0.027 54.981 54.840 0.190 0.000 0.816 45 L CB 1.007 43.188 42.059 0.203 0.000 1.129 45 L HN 0.514 nan 8.230 nan 0.000 0.448 46 E N 1.327 121.686 120.200 0.265 0.000 2.272 46 E HA 0.166 4.535 4.350 0.031 0.000 0.269 46 E C -1.727 175.074 176.600 0.334 0.000 0.877 46 E CA -0.725 55.860 56.400 0.309 0.000 0.755 46 E CB 2.249 32.139 29.700 0.316 0.000 1.192 46 E HN 0.392 nan 8.360 nan 0.000 0.422 47 W N 4.683 126.099 121.300 0.193 0.000 2.316 47 W HA 0.314 4.992 4.660 0.030 0.000 0.311 47 W C -0.055 176.486 176.519 0.036 0.000 1.217 47 W CA -0.074 57.372 57.345 0.169 0.000 1.199 47 W CB 0.469 30.054 29.460 0.208 0.000 1.202 47 W HN 0.634 nan 8.180 nan 0.000 0.528 48 I N 3.807 123.921 120.570 -0.760 0.000 2.681 48 I HA 0.416 4.605 4.170 0.031 0.000 0.247 48 I C 1.312 176.858 176.117 -0.953 0.000 1.091 48 I CA 0.661 61.402 61.300 -0.931 0.000 1.442 48 I CB -0.210 37.346 38.000 -0.741 0.000 1.219 48 I HN 0.511 nan 8.210 nan 0.000 0.451 49 G N 0.467 108.496 108.800 -1.286 0.000 2.356 49 G HA2 0.490 4.469 3.960 0.031 0.000 0.294 49 G HA3 0.490 4.469 3.960 0.031 0.000 0.294 49 G C -1.984 172.423 174.900 -0.823 0.000 1.423 49 G CA -0.603 43.777 45.100 -1.201 0.000 0.806 49 G HN 0.086 nan 8.290 nan 0.000 0.527 50 L N -1.288 119.594 121.223 -0.569 0.000 2.283 50 L HA 1.002 5.361 4.340 0.031 0.000 0.259 50 L C -0.604 176.030 176.870 -0.392 0.000 1.027 50 L CA -1.375 53.164 54.840 -0.501 0.000 0.828 50 L CB 2.143 43.828 42.059 -0.623 0.000 1.380 50 L HN 0.890 nan 8.230 nan 0.000 0.425 51 I N 0.560 120.956 120.570 -0.290 0.000 2.692 51 I HA 0.403 4.592 4.170 0.031 0.000 0.293 51 I C -1.855 174.212 176.117 -0.084 0.000 1.200 51 I CA -0.281 60.913 61.300 -0.178 0.000 1.036 51 I CB 2.039 40.004 38.000 -0.059 0.000 1.258 51 I HN 0.878 nan 8.210 nan 0.000 0.421 52 D N 8.629 129.001 120.400 -0.048 0.000 2.428 52 D HA 0.373 5.032 4.640 0.031 0.000 0.221 52 D C -2.064 174.304 176.300 0.113 0.000 1.123 52 D CA -2.346 51.744 54.000 0.149 0.000 0.869 52 D CB 1.867 42.764 40.800 0.161 0.000 1.032 52 D HN 0.240 nan 8.370 nan 0.000 0.506 53 P HA -0.091 nan 4.420 nan 0.000 0.222 53 P C 1.022 178.367 177.300 0.075 0.000 1.147 53 P CA 0.630 63.787 63.100 0.095 0.000 0.790 53 P CB 0.500 32.262 31.700 0.103 0.000 0.780 54 E N 0.180 120.427 120.200 0.079 0.000 2.038 54 E HA -0.150 4.218 4.350 0.031 0.000 0.195 54 E C 0.095 176.720 176.600 0.042 0.000 1.000 54 E CA 1.387 57.818 56.400 0.052 0.000 0.803 54 E CB -0.334 29.392 29.700 0.044 0.000 0.750 54 E HN 0.100 nan 8.360 nan 0.000 0.448 55 N N -1.391 117.338 118.700 0.047 0.000 2.653 55 N HA 0.272 5.031 4.740 0.031 0.000 0.261 55 N C -0.708 174.824 175.510 0.037 0.000 1.216 55 N CA 0.311 53.383 53.050 0.036 0.000 0.784 55 N CB 1.606 40.111 38.487 0.031 0.000 1.327 55 N HN 0.174 nan 8.380 nan 0.000 0.539 56 G N 1.670 110.491 108.800 0.035 0.000 4.518 56 G HA2 -0.355 3.623 3.960 0.031 0.000 0.211 56 G HA3 -0.355 3.623 3.960 0.031 0.000 0.211 56 G C 0.516 175.420 174.900 0.006 0.000 1.038 56 G CA 0.571 45.688 45.100 0.027 0.000 0.691 56 G HN 0.609 nan 8.290 nan 0.000 0.774 57 N N 0.437 119.133 118.700 -0.008 0.000 2.483 57 N HA 0.321 5.079 4.740 0.031 0.000 0.264 57 N C 0.311 175.755 175.510 -0.109 0.000 1.197 57 N CA 0.623 53.648 53.050 -0.042 0.000 0.927 57 N CB 0.576 39.041 38.487 -0.037 0.000 1.065 57 N HN 0.173 nan 8.380 nan 0.000 0.461 58 T N 0.971 115.450 114.554 -0.126 0.000 2.876 58 T HA 0.655 5.024 4.350 0.031 0.000 0.289 58 T C -0.311 174.220 174.700 -0.282 0.000 1.014 58 T CA -0.811 61.127 62.100 -0.270 0.000 0.986 58 T CB 0.724 69.385 68.868 -0.344 0.000 1.021 58 T HN 0.330 nan 8.240 nan 0.000 0.458 59 I N 2.373 122.722 120.570 -0.369 0.000 2.498 59 I HA 0.534 4.722 4.170 0.031 0.000 0.290 59 I C -1.125 174.827 176.117 -0.275 0.000 1.032 59 I CA -0.815 60.390 61.300 -0.158 0.000 1.073 59 I CB 1.728 39.742 38.000 0.024 0.000 1.251 59 I HN 0.690 nan 8.210 nan 0.000 0.426 60 Y N 2.417 122.766 120.300 0.082 0.000 2.675 60 Y HA 0.431 5.000 4.550 0.031 0.000 0.328 60 Y C 0.072 176.099 175.900 0.212 0.000 1.092 60 Y CA -0.783 57.338 58.100 0.034 0.000 1.190 60 Y CB 0.869 39.352 38.460 0.038 0.000 1.350 60 Y HN 0.382 nan 8.280 nan 0.000 0.525 61 D N 0.874 121.532 120.400 0.431 0.000 2.225 61 D HA 0.207 4.866 4.640 0.031 0.000 0.248 61 D C -2.026 174.516 176.300 0.403 0.000 1.096 61 D CA -1.973 52.317 54.000 0.484 0.000 0.863 61 D CB 1.959 43.104 40.800 0.575 0.000 1.156 61 D HN 0.194 nan 8.370 nan 0.000 0.450 62 P HA -0.180 nan 4.420 nan 0.000 0.217 62 P C 1.201 178.580 177.300 0.132 0.000 1.148 62 P CA 1.356 64.565 63.100 0.182 0.000 0.834 62 P CB 0.226 32.007 31.700 0.135 0.000 0.783 63 K N -0.973 119.512 120.400 0.141 0.000 2.160 63 K HA -0.150 4.189 4.320 0.031 0.000 0.206 63 K C 0.884 177.336 176.600 -0.247 0.000 1.047 63 K CA 1.406 57.652 56.287 -0.069 0.000 0.930 63 K CB -0.383 32.039 32.500 -0.130 0.000 0.720 63 K HN 0.116 nan 8.250 nan 0.000 0.450 64 F N 1.298 121.269 119.950 0.036 0.000 2.664 64 F HA 0.192 4.737 4.527 0.031 0.000 0.303 64 F C 0.307 176.023 175.800 -0.140 0.000 1.092 64 F CA -0.512 57.474 58.000 -0.023 0.000 1.305 64 F CB 0.248 39.256 39.000 0.014 0.000 1.054 64 F HN -0.153 nan 8.300 nan 0.000 0.565 65 Q N 0.804 120.607 119.800 0.006 0.000 2.330 65 Q HA 0.195 4.553 4.340 0.031 0.000 0.279 65 Q C 1.152 177.075 176.000 -0.128 0.000 1.024 65 Q CA 0.708 56.438 55.803 -0.123 0.000 0.900 65 Q CB 0.529 29.242 28.738 -0.042 0.000 1.221 65 Q HN 0.564 nan 8.270 nan 0.000 0.396 66 G N 2.054 110.745 108.800 -0.182 0.000 2.372 66 G HA2 -0.308 3.671 3.960 0.031 0.000 0.297 66 G HA3 -0.308 3.671 3.960 0.031 0.000 0.297 66 G C 0.498 175.339 174.900 -0.098 0.000 1.005 66 G CA 1.220 46.245 45.100 -0.126 0.000 1.173 66 G HN 0.633 nan 8.290 nan 0.000 0.511 67 K N -1.566 118.771 120.400 -0.105 0.000 2.803 67 K HA 0.514 4.853 4.320 0.031 0.000 0.166 67 K C 0.798 177.372 176.600 -0.044 0.000 1.975 67 K CA 1.444 57.701 56.287 -0.050 0.000 1.390 67 K CB -0.261 32.231 32.500 -0.013 0.000 2.217 67 K HN 1.377 nan 8.250 nan 0.000 0.591 68 A N 0.458 123.233 122.820 -0.075 0.000 2.350 68 A HA 0.751 5.090 4.320 0.031 0.000 0.324 68 A C -1.048 176.414 177.584 -0.203 0.000 1.118 68 A CA -0.134 51.849 52.037 -0.091 0.000 0.783 68 A CB 1.652 20.663 19.000 0.017 0.000 1.236 68 A HN 0.201 nan 8.150 nan 0.000 0.457 69 S N 2.067 117.713 115.700 -0.090 0.000 2.677 69 S HA 0.644 5.133 4.470 0.031 0.000 0.283 69 S C -1.051 173.586 174.600 0.062 0.000 1.159 69 S CA -0.503 57.703 58.200 0.012 0.000 1.001 69 S CB 0.250 63.421 63.200 -0.048 0.000 1.032 69 S HN 0.562 nan 8.310 nan 0.000 0.487 70 I N 4.515 125.207 120.570 0.203 0.000 2.377 70 I HA 0.509 4.698 4.170 0.031 0.000 0.293 70 I C 0.394 176.574 176.117 0.105 0.000 0.987 70 I CA -0.471 60.872 61.300 0.071 0.000 1.185 70 I CB 2.145 40.159 38.000 0.024 0.000 1.341 70 I HN 0.783 nan 8.210 nan 0.000 0.455 71 T N 2.181 116.827 114.554 0.155 0.000 2.865 71 T HA 0.933 5.301 4.350 0.031 0.000 0.294 71 T C -0.770 174.099 174.700 0.281 0.000 1.119 71 T CA -0.968 61.243 62.100 0.185 0.000 1.007 71 T CB 2.345 71.296 68.868 0.139 0.000 1.225 71 T HN 0.799 nan 8.240 nan 0.000 0.515 72 A N 0.487 123.454 122.820 0.246 0.000 2.589 72 A HA 0.685 5.024 4.320 0.031 0.000 0.296 72 A C -1.965 175.731 177.584 0.187 0.000 1.062 72 A CA -0.705 51.452 52.037 0.201 0.000 0.686 72 A CB 1.884 20.952 19.000 0.114 0.000 1.282 72 A HN 0.808 nan 8.150 nan 0.000 0.404 73 D N 1.340 121.837 120.400 0.161 0.000 2.440 73 D HA 0.401 5.060 4.640 0.031 0.000 0.252 73 D C 0.938 177.273 176.300 0.057 0.000 1.180 73 D CA 0.014 54.093 54.000 0.133 0.000 0.894 73 D CB 1.579 42.506 40.800 0.211 0.000 1.111 73 D HN 0.358 nan 8.370 nan 0.000 0.544 74 T N 0.995 115.575 114.554 0.043 0.000 2.803 74 T HA -0.109 4.260 4.350 0.031 0.000 0.269 74 T C 1.664 176.366 174.700 0.003 0.000 1.052 74 T CA 1.274 63.386 62.100 0.019 0.000 1.136 74 T CB 0.221 69.104 68.868 0.025 0.000 0.864 74 T HN 0.241 nan 8.240 nan 0.000 0.467 75 S N 0.807 116.515 115.700 0.014 0.000 2.496 75 S HA 0.015 4.503 4.470 0.031 0.000 0.224 75 S C 1.984 176.583 174.600 -0.003 0.000 0.996 75 S CA 0.781 58.984 58.200 0.005 0.000 0.927 75 S CB 0.059 63.266 63.200 0.012 0.000 0.774 75 S HN 0.670 nan 8.310 nan 0.000 0.524 76 S N 0.446 116.148 115.700 0.003 0.000 2.629 76 S HA 0.287 4.776 4.470 0.031 0.000 0.236 76 S C 0.227 174.796 174.600 -0.051 0.000 1.010 76 S CA -0.474 57.721 58.200 -0.007 0.000 0.981 76 S CB -0.542 62.680 63.200 0.037 0.000 0.919 76 S HN 0.488 nan 8.310 nan 0.000 0.514 77 N N 1.237 119.896 118.700 -0.069 0.000 2.714 77 N HA -0.125 4.634 4.740 0.031 0.000 0.253 77 N C -1.316 174.102 175.510 -0.154 0.000 1.024 77 N CA 0.859 53.831 53.050 -0.130 0.000 0.726 77 N CB -0.855 37.512 38.487 -0.199 0.000 0.908 77 N HN 0.449 nan 8.380 nan 0.000 0.542 78 T N 0.212 114.681 114.554 -0.142 0.000 2.879 78 T HA 0.623 4.991 4.350 0.031 0.000 0.290 78 T C -0.223 174.268 174.700 -0.348 0.000 0.993 78 T CA -0.378 61.556 62.100 -0.277 0.000 0.975 78 T CB 1.826 70.468 68.868 -0.376 0.000 0.981 78 T HN 0.326 nan 8.240 nan 0.000 0.439 79 A N 2.888 125.541 122.820 -0.277 0.000 2.303 79 A HA 0.847 5.186 4.320 0.031 0.000 0.317 79 A C -1.438 176.082 177.584 -0.107 0.000 1.149 79 A CA -0.474 51.526 52.037 -0.061 0.000 0.822 79 A CB 0.486 19.520 19.000 0.056 0.000 1.131 79 A HN 0.783 nan 8.150 nan 0.000 0.493 80 Y N 0.023 120.510 120.300 0.312 0.000 2.536 80 Y HA 0.621 5.190 4.550 0.032 0.000 0.347 80 Y C -0.284 175.454 175.900 -0.269 0.000 1.000 80 Y CA -0.916 57.239 58.100 0.091 0.000 1.051 80 Y CB 2.224 40.684 38.460 -0.001 0.000 1.259 80 Y HN 0.543 nan 8.280 nan 0.000 0.468 81 L N 3.656 124.598 121.223 -0.468 0.000 2.518 81 L HA 0.413 4.772 4.340 0.031 0.000 0.262 81 L C -1.438 175.135 176.870 -0.495 0.000 0.982 81 L CA -0.364 53.963 54.840 -0.856 0.000 0.873 81 L CB 1.590 42.510 42.059 -1.898 0.000 1.198 81 L HN 0.818 nan 8.230 nan 0.000 0.427 82 Q N 4.768 124.386 119.800 -0.304 0.000 2.290 82 Q HA 0.633 4.992 4.340 0.031 0.000 0.259 82 Q C -1.688 174.188 176.000 -0.206 0.000 0.941 82 Q CA -0.586 55.083 55.803 -0.223 0.000 0.912 82 Q CB 1.887 30.535 28.738 -0.150 0.000 1.244 82 Q HN 0.703 nan 8.270 nan 0.000 0.441 83 L N 2.174 123.279 121.223 -0.197 0.000 2.330 83 L HA 0.656 5.015 4.340 0.031 0.000 0.271 83 L C -0.360 176.452 176.870 -0.096 0.000 1.013 83 L CA -0.782 53.976 54.840 -0.137 0.000 0.816 83 L CB 2.115 44.081 42.059 -0.155 0.000 1.287 83 L HN 0.749 nan 8.230 nan 0.000 0.435 84 S N -1.126 114.536 115.700 -0.064 0.000 2.569 84 S HA 0.573 5.062 4.470 0.031 0.000 0.280 84 S C -0.379 174.200 174.600 -0.036 0.000 1.111 84 S CA -0.660 57.508 58.200 -0.053 0.000 0.887 84 S CB 1.790 64.955 63.200 -0.057 0.000 1.095 84 S HN 0.607 nan 8.310 nan 0.000 0.476 85 S N 0.643 116.325 115.700 -0.030 0.000 3.667 85 S HA -0.124 4.364 4.470 0.031 0.000 0.405 85 S C 0.075 174.669 174.600 -0.010 0.000 0.913 85 S CA 0.219 58.407 58.200 -0.020 0.000 1.288 85 S CB -2.069 61.118 63.200 -0.023 0.000 0.905 85 S HN 0.735 nan 8.310 nan 0.000 0.550 86 L N 1.665 122.884 121.223 -0.006 0.000 2.453 86 L HA 0.410 4.769 4.340 0.031 0.000 0.272 86 L C 1.210 178.091 176.870 0.019 0.000 1.182 86 L CA 0.336 55.182 54.840 0.010 0.000 0.858 86 L CB 0.396 42.461 42.059 0.009 0.000 1.120 86 L HN 0.590 nan 8.230 nan 0.000 0.474 87 T N -2.062 112.511 114.554 0.031 0.000 2.888 87 T HA 0.285 4.653 4.350 0.031 0.000 0.288 87 T C 0.883 175.614 174.700 0.051 0.000 1.063 87 T CA -0.588 61.532 62.100 0.032 0.000 1.010 87 T CB 1.534 70.415 68.868 0.021 0.000 1.214 87 T HN 0.380 nan 8.240 nan 0.000 0.533 88 S N 0.303 116.034 115.700 0.051 0.000 2.365 88 S HA -0.153 4.336 4.470 0.031 0.000 0.225 88 S C 1.826 176.470 174.600 0.074 0.000 1.039 88 S CA 1.568 59.807 58.200 0.065 0.000 1.033 88 S CB -0.606 62.628 63.200 0.056 0.000 0.887 88 S HN 0.771 nan 8.310 nan 0.000 0.447 89 E N 0.701 120.938 120.200 0.062 0.000 2.333 89 E HA -0.173 4.196 4.350 0.031 0.000 0.200 89 E C 0.740 177.402 176.600 0.104 0.000 1.010 89 E CA 0.826 57.267 56.400 0.068 0.000 0.841 89 E CB -0.244 29.481 29.700 0.043 0.000 0.757 89 E HN 0.535 nan 8.360 nan 0.000 0.508 90 D N 0.390 120.865 120.400 0.125 0.000 2.340 90 D HA -0.018 4.641 4.640 0.031 0.000 0.220 90 D C 0.063 176.507 176.300 0.240 0.000 1.039 90 D CA 0.354 54.478 54.000 0.207 0.000 0.866 90 D CB 0.210 41.114 40.800 0.172 0.000 0.913 90 D HN -0.038 nan 8.370 nan 0.000 0.523 91 T N 1.654 116.302 114.554 0.157 0.000 2.750 91 T HA 0.441 4.809 4.350 0.031 0.000 0.286 91 T C 0.244 175.005 174.700 0.101 0.000 0.911 91 T CA -0.082 62.102 62.100 0.139 0.000 1.130 91 T CB 0.815 69.749 68.868 0.110 0.000 0.873 91 T HN 0.104 nan 8.240 nan 0.000 0.536 92 A N 3.307 126.184 122.820 0.095 0.000 2.493 92 A HA 0.728 5.067 4.320 0.031 0.000 0.300 92 A C -1.351 176.159 177.584 -0.124 0.000 1.152 92 A CA -0.738 51.250 52.037 -0.083 0.000 0.643 92 A CB 0.970 19.795 19.000 -0.292 0.000 1.316 92 A HN 0.504 nan 8.150 nan 0.000 0.469 93 V N 0.839 120.600 119.914 -0.255 0.000 2.398 93 V HA 0.504 4.642 4.120 0.031 0.000 0.286 93 V C -1.486 174.342 176.094 -0.443 0.000 1.026 93 V CA -0.205 61.929 62.300 -0.276 0.000 0.868 93 V CB 0.804 32.428 31.823 -0.332 0.000 0.982 93 V HN 0.638 nan 8.190 nan 0.000 0.443 94 Y N 4.501 124.713 120.300 -0.147 0.000 2.331 94 Y HA 0.645 5.213 4.550 0.031 0.000 0.338 94 Y C -0.314 175.598 175.900 0.019 0.000 0.976 94 Y CA -0.725 57.404 58.100 0.048 0.000 1.137 94 Y CB 1.184 39.745 38.460 0.170 0.000 1.172 94 Y HN 0.536 nan 8.280 nan 0.000 0.478 95 Y N 1.566 122.060 120.300 0.323 0.000 2.487 95 Y HA 0.619 5.185 4.550 0.027 0.000 0.337 95 Y C 0.247 176.115 175.900 -0.053 0.000 1.076 95 Y CA -1.402 56.822 58.100 0.206 0.000 1.115 95 Y CB 1.326 39.994 38.460 0.346 0.000 1.235 95 Y HN 0.689 nan 8.280 nan 0.000 0.468 96 c N 0.359 118.856 118.600 -0.172 0.000 2.454 96 c HA 1.036 5.625 4.570 0.031 0.000 0.336 96 c C -0.181 173.614 174.090 -0.491 0.000 1.189 96 c CA -0.816 55.074 56.329 -0.733 0.000 1.877 96 c CB 0.511 42.318 42.510 -1.173 0.000 2.348 96 c HN 1.053 nan 8.230 nan 0.000 0.508 97 A N 2.010 124.406 122.820 -0.706 0.000 2.587 97 A HA 0.859 5.198 4.320 0.031 0.000 0.293 97 A C -0.965 176.249 177.584 -0.616 0.000 1.087 97 A CA -0.678 50.838 52.037 -0.867 0.000 0.692 97 A CB 1.296 19.184 19.000 -1.854 0.000 1.291 97 A HN 1.037 nan 8.150 nan 0.000 0.407 98 R N 1.001 121.225 120.500 -0.460 0.000 2.294 98 R HA 0.398 4.757 4.340 0.031 0.000 0.319 98 R C -1.502 174.700 176.300 -0.164 0.000 0.984 98 R CA -0.431 55.506 56.100 -0.272 0.000 0.861 98 R CB 0.917 30.983 30.300 -0.390 0.000 1.104 98 R HN 0.744 nan 8.270 nan 0.000 0.451 99 D N 3.148 123.575 120.400 0.045 0.000 2.317 99 D HA 0.035 4.694 4.640 0.031 0.000 0.234 99 D C 0.046 176.414 176.300 0.114 0.000 1.112 99 D CA -0.504 53.594 54.000 0.164 0.000 0.840 99 D CB 1.006 42.043 40.800 0.396 0.000 1.078 99 D HN 0.627 nan 8.370 nan 0.000 0.486 100 N N 1.881 120.577 118.700 -0.007 0.000 2.276 100 N HA 0.044 4.802 4.740 0.031 0.000 0.212 100 N C 0.110 175.549 175.510 -0.118 0.000 1.127 100 N CA -0.159 52.894 53.050 0.005 0.000 0.834 100 N CB 0.571 38.994 38.487 -0.106 0.000 1.014 100 N HN 0.250 nan 8.380 nan 0.000 0.491 101 S N -1.833 113.749 115.700 -0.196 0.000 1.762 101 S HA -0.209 4.279 4.470 0.031 0.000 0.244 101 S C 0.267 174.576 174.600 -0.485 0.000 0.965 101 S CA 1.063 59.031 58.200 -0.386 0.000 1.348 101 S CB -1.498 61.357 63.200 -0.575 0.000 1.653 101 S HN 0.516 nan 8.310 nan 0.000 0.536 102 Y N 0.014 120.215 120.300 -0.165 0.000 2.539 102 Y HA 0.453 5.022 4.550 0.031 0.000 0.284 102 Y C 0.814 176.705 175.900 -0.015 0.000 1.134 102 Y CA 0.640 58.681 58.100 -0.099 0.000 1.251 102 Y CB 0.327 38.728 38.460 -0.099 0.000 1.260 102 Y HN 0.654 nan 8.280 nan 0.000 0.528 103 Y N -5.053 115.269 120.300 0.036 0.000 2.750 103 Y HA 0.527 5.095 4.550 0.031 0.000 0.335 103 Y C -1.576 174.301 175.900 -0.037 0.000 1.252 103 Y CA -2.868 55.161 58.100 -0.118 0.000 1.064 103 Y CB 0.119 38.536 38.460 -0.071 0.000 1.321 103 Y HN -0.277 nan 8.280 nan 0.000 0.451 104 F N 3.106 123.112 119.950 0.093 0.000 2.494 104 F HA 0.206 4.751 4.527 0.030 0.000 0.351 104 F C 0.804 176.613 175.800 0.015 0.000 1.205 104 F CA -1.277 56.619 58.000 -0.173 0.000 1.125 104 F CB -0.083 38.631 39.000 -0.475 0.000 1.268 104 F HN 0.640 nan 8.300 nan 0.000 0.593 105 D N 0.775 121.196 120.400 0.034 0.000 2.289 105 D HA -0.105 4.553 4.640 0.031 0.000 0.207 105 D C -0.253 175.805 176.300 -0.404 0.000 0.966 105 D CA 0.851 54.777 54.000 -0.124 0.000 0.868 105 D CB -0.281 40.301 40.800 -0.362 0.000 0.943 105 D HN 0.281 nan 8.370 nan 0.000 0.514 106 Y N -1.127 119.149 120.300 -0.039 0.000 2.406 106 Y HA 0.452 5.020 4.550 0.029 0.000 0.340 106 Y C -0.921 174.963 175.900 -0.028 0.000 0.975 106 Y CA -1.304 56.796 58.100 0.000 0.000 1.056 106 Y CB 1.352 39.720 38.460 -0.153 0.000 1.210 106 Y HN -0.220 nan 8.280 nan 0.000 0.448 107 W N 0.923 122.260 121.300 0.062 0.000 2.799 107 W HA 0.736 5.418 4.660 0.037 0.000 0.349 107 W C 0.372 176.916 176.519 0.043 0.000 1.100 107 W CA -1.182 56.158 57.345 -0.008 0.000 1.174 107 W CB 1.449 30.869 29.460 -0.067 0.000 1.427 107 W HN 0.697 nan 8.180 nan 0.000 0.547 108 G N 0.884 109.857 108.800 0.288 0.000 2.562 108 G HA2 0.265 4.244 3.960 0.031 0.000 0.275 108 G HA3 0.265 4.244 3.960 0.031 0.000 0.275 108 G C 0.544 175.621 174.900 0.294 0.000 1.196 108 G CA -0.414 44.806 45.100 0.200 0.000 0.908 108 G HN 0.504 nan 8.290 nan 0.000 0.524 109 Q N -0.084 119.832 119.800 0.193 0.000 2.472 109 Q HA 0.234 4.593 4.340 0.031 0.000 0.208 109 Q C 0.838 176.944 176.000 0.176 0.000 0.958 109 Q CA 0.988 56.905 55.803 0.189 0.000 0.932 109 Q CB -0.395 28.404 28.738 0.101 0.000 1.007 109 Q HN 1.808 nan 8.270 nan 0.000 0.508 110 G N -0.031 108.837 108.800 0.113 0.000 2.699 110 G HA2 -0.141 3.838 3.960 0.031 0.000 0.686 110 G HA3 -0.141 3.838 3.960 0.031 0.000 0.686 110 G C -1.016 173.846 174.900 -0.065 0.000 1.301 110 G CA -0.278 44.733 45.100 -0.150 0.000 0.816 110 G HN 0.226 nan 8.290 nan 0.000 0.595 111 T N 1.448 115.975 114.554 -0.045 0.000 2.881 111 T HA 0.641 5.010 4.350 0.031 0.000 0.291 111 T C 0.180 174.903 174.700 0.039 0.000 0.990 111 T CA 0.001 62.118 62.100 0.030 0.000 0.976 111 T CB 1.463 70.392 68.868 0.102 0.000 0.970 111 T HN 0.825 nan 8.240 nan 0.000 0.438 112 T N 4.115 118.672 114.554 0.004 0.000 2.749 112 T HA 0.448 4.817 4.350 0.031 0.000 0.295 112 T C -0.355 174.372 174.700 0.046 0.000 0.936 112 T CA -0.486 61.620 62.100 0.010 0.000 1.060 112 T CB 0.387 69.233 68.868 -0.037 0.000 0.904 112 T HN 0.247 nan 8.240 nan 0.000 0.500 113 L N 4.271 125.566 121.223 0.120 0.000 2.305 113 L HA 0.504 4.863 4.340 0.031 0.000 0.284 113 L C -0.205 176.723 176.870 0.097 0.000 1.013 113 L CA 0.017 54.924 54.840 0.113 0.000 0.819 113 L CB 1.472 43.643 42.059 0.187 0.000 1.227 113 L HN 0.580 nan 8.230 nan 0.000 0.417 114 T N 4.500 119.086 114.554 0.053 0.000 2.791 114 T HA 0.479 4.848 4.350 0.031 0.000 0.288 114 T C -0.629 174.126 174.700 0.091 0.000 0.999 114 T CA -0.374 61.762 62.100 0.059 0.000 0.952 114 T CB 1.258 70.113 68.868 -0.022 0.000 0.938 114 T HN 0.256 nan 8.240 nan 0.000 0.444 115 V N 3.763 123.742 119.914 0.108 0.000 2.348 115 V HA 0.760 4.899 4.120 0.031 0.000 0.270 115 V C 0.230 176.401 176.094 0.128 0.000 1.037 115 V CA -0.238 62.122 62.300 0.100 0.000 0.872 115 V CB 0.711 32.584 31.823 0.084 0.000 1.002 115 V HN 0.972 nan 8.190 nan 0.000 0.464 116 S N 3.184 118.969 115.700 0.141 0.000 2.615 116 S HA 0.374 4.863 4.470 0.031 0.000 0.268 116 S C 0.413 175.084 174.600 0.119 0.000 1.146 116 S CA 0.162 58.456 58.200 0.156 0.000 0.818 116 S CB 1.826 65.206 63.200 0.301 0.000 1.111 116 S HN 0.968 nan 8.310 nan 0.000 0.465 117 S N 1.021 116.761 115.700 0.068 0.000 2.539 117 S HA 0.604 5.092 4.470 0.031 0.000 0.221 117 S C 0.758 175.357 174.600 -0.002 0.000 0.987 117 S CA 0.271 58.491 58.200 0.033 0.000 0.929 117 S CB -0.028 63.178 63.200 0.009 0.000 0.832 117 S HN 1.272 nan 8.310 nan 0.000 0.492 118 A N 2.390 125.184 122.820 -0.042 0.000 2.346 118 A HA 0.547 4.886 4.320 0.031 0.000 0.252 118 A C 0.383 177.947 177.584 -0.033 0.000 1.089 118 A CA -0.667 51.256 52.037 -0.189 0.000 0.797 118 A CB 0.288 18.890 19.000 -0.665 0.000 1.047 118 A HN 0.711 nan 8.150 nan 0.000 0.494 119 K N -0.203 120.171 120.400 -0.043 0.000 2.132 119 K HA 0.559 4.898 4.320 0.031 0.000 0.241 119 K C -0.694 176.017 176.600 0.185 0.000 1.000 119 K CA -0.486 55.844 56.287 0.071 0.000 0.911 119 K CB 0.633 33.154 32.500 0.035 0.000 1.093 119 K HN 0.379 nan 8.250 nan 0.000 0.460 120 T N 1.826 116.503 114.554 0.206 0.000 2.814 120 T HA 0.151 4.520 4.350 0.031 0.000 0.297 120 T C -0.701 174.138 174.700 0.233 0.000 0.956 120 T CA -0.103 62.159 62.100 0.270 0.000 1.123 120 T CB 0.459 69.439 68.868 0.186 0.000 0.902 120 T HN 0.546 nan 8.240 nan 0.000 0.528 121 T N 6.832 121.570 114.554 0.306 0.000 2.840 121 T HA 0.457 4.825 4.350 0.031 0.000 0.287 121 T C -2.537 172.305 174.700 0.235 0.000 0.991 121 T CA -1.301 60.930 62.100 0.219 0.000 0.964 121 T CB 1.861 70.839 68.868 0.183 0.000 0.954 121 T HN 0.340 nan 8.240 nan 0.000 0.438 122 P HA 0.377 nan 4.420 nan 0.000 0.276 122 P C -2.785 174.519 177.300 0.007 0.000 1.244 122 P CA -1.897 61.268 63.100 0.107 0.000 0.801 122 P CB 0.237 32.008 31.700 0.118 0.000 1.006 123 P HA 0.138 nan 4.420 nan 0.000 0.281 123 P C -0.633 176.601 177.300 -0.110 0.000 1.249 123 P CA -0.207 62.851 63.100 -0.070 0.000 0.810 123 P CB 0.640 32.220 31.700 -0.200 0.000 1.008 124 S N 0.629 116.237 115.700 -0.153 0.000 2.480 124 S HA 0.422 4.911 4.470 0.031 0.000 0.286 124 S C 0.027 174.289 174.600 -0.563 0.000 1.180 124 S CA -0.694 57.289 58.200 -0.362 0.000 1.075 124 S CB 0.944 63.915 63.200 -0.382 0.000 0.996 124 S HN 0.250 nan 8.310 nan 0.000 0.487 125 V N 4.062 123.621 119.914 -0.591 0.000 2.409 125 V HA 0.443 4.581 4.120 0.031 0.000 0.291 125 V C -1.477 174.360 176.094 -0.428 0.000 1.020 125 V CA -0.636 61.408 62.300 -0.427 0.000 0.848 125 V CB 0.472 32.161 31.823 -0.224 0.000 0.990 125 V HN 0.816 nan 8.190 nan 0.000 0.430 126 Y N 5.923 126.235 120.300 0.021 0.000 2.376 126 Y HA 0.586 5.154 4.550 0.031 0.000 0.340 126 Y C -2.286 173.640 175.900 0.043 0.000 0.965 126 Y CA -3.306 54.813 58.100 0.032 0.000 1.078 126 Y CB 2.136 40.618 38.460 0.037 0.000 1.193 126 Y HN 0.411 nan 8.280 nan 0.000 0.452 127 P HA 0.298 nan 4.420 nan 0.000 0.284 127 P C -1.026 176.364 177.300 0.151 0.000 1.253 127 P CA -0.222 62.978 63.100 0.167 0.000 0.800 127 P CB 1.565 33.359 31.700 0.156 0.000 0.961 128 L N 2.607 123.912 121.223 0.138 0.000 2.301 128 L HA 0.648 5.007 4.340 0.031 0.000 0.278 128 L C 0.374 177.273 176.870 0.048 0.000 1.022 128 L CA -0.655 54.242 54.840 0.095 0.000 0.854 128 L CB 1.340 43.456 42.059 0.095 0.000 1.226 128 L HN 0.387 nan 8.230 nan 0.000 0.429 129 A N 5.004 127.862 122.820 0.063 0.000 2.355 129 A HA 0.938 5.277 4.320 0.031 0.000 0.324 129 A C -2.361 175.269 177.584 0.076 0.000 1.117 129 A CA -1.240 50.832 52.037 0.060 0.000 0.785 129 A CB 0.942 20.074 19.000 0.221 0.000 1.254 129 A HN 0.499 nan 8.150 nan 0.000 0.453 130 P HA 0.339 nan 4.420 nan 0.000 0.274 130 P C 0.039 177.414 177.300 0.124 0.000 1.231 130 P CA 0.033 63.188 63.100 0.091 0.000 0.790 130 P CB 1.062 32.815 31.700 0.088 0.000 0.951 131 G N 0.483 109.331 108.800 0.081 0.000 2.571 131 G HA2 0.358 4.337 3.960 0.031 0.000 0.327 131 G HA3 0.358 4.337 3.960 0.031 0.000 0.327 131 G C -0.184 174.756 174.900 0.068 0.000 1.008 131 G CA -0.302 44.839 45.100 0.069 0.000 1.136 131 G HN 0.657 nan 8.290 nan 0.000 0.444 132 S N 0.386 116.137 115.700 0.085 0.000 3.162 132 S HA -0.075 4.414 4.470 0.031 0.000 0.840 132 S C 1.587 176.238 174.600 0.085 0.000 0.985 132 S CA 0.638 58.886 58.200 0.079 0.000 1.295 132 S CB -0.687 62.544 63.200 0.051 0.000 1.006 132 S HN 2.493 nan 8.310 nan 0.000 0.370 133 A N 3.587 126.475 122.820 0.112 0.000 2.475 133 A HA -0.058 4.281 4.320 0.031 0.000 0.343 133 A C 1.673 179.299 177.584 0.071 0.000 1.521 133 A CA 2.045 54.147 52.037 0.109 0.000 1.230 133 A CB -2.386 16.664 19.000 0.083 0.000 0.797 133 A HN 2.714 nan 8.150 nan 0.000 0.412 134 A N -2.197 120.655 122.820 0.054 0.000 2.624 134 A HA -0.236 4.103 4.320 0.031 0.000 0.302 134 A C 0.684 178.280 177.584 0.020 0.000 1.504 134 A CA 1.353 53.404 52.037 0.024 0.000 0.804 134 A CB -1.301 17.698 19.000 -0.002 0.000 1.020 134 A HN 1.243 nan 8.150 nan 0.000 0.444 135 Q N 0.592 120.407 119.800 0.025 0.000 2.514 135 Q HA 0.124 4.483 4.340 0.031 0.000 0.243 135 Q C 0.014 176.022 176.000 0.013 0.000 1.339 135 Q CA 1.481 57.296 55.803 0.020 0.000 0.879 135 Q CB -1.001 27.750 28.738 0.022 0.000 1.625 135 Q HN 0.644 nan 8.270 nan 0.000 0.542 136 T N 1.549 116.109 114.554 0.009 0.000 4.152 136 T HA 0.315 4.683 4.350 0.031 0.000 0.237 136 T C -0.757 173.945 174.700 0.005 0.000 0.971 136 T CA -0.722 61.382 62.100 0.006 0.000 1.328 136 T CB 0.011 68.880 68.868 0.003 0.000 0.912 136 T HN 0.464 nan 8.240 nan 0.000 0.587 137 N N 0.025 118.730 118.700 0.008 0.000 6.119 137 N HA -0.112 4.647 4.740 0.031 0.000 0.359 137 N C -0.221 175.297 175.510 0.013 0.000 1.203 137 N CA 0.110 53.165 53.050 0.007 0.000 1.356 137 N CB -0.452 38.037 38.487 0.003 0.000 1.335 137 N HN 0.080 nan 8.380 nan 0.000 0.419 138 S N 0.253 115.960 115.700 0.013 0.000 2.552 138 S HA 0.446 4.934 4.470 0.031 0.000 0.246 138 S C -0.581 174.032 174.600 0.020 0.000 1.019 138 S CA -0.256 57.956 58.200 0.020 0.000 1.045 138 S CB -0.345 62.865 63.200 0.017 0.000 0.784 138 S HN 0.317 nan 8.310 nan 0.000 0.453 139 M N 1.819 121.427 119.600 0.013 0.000 2.395 139 M HA 0.423 4.922 4.480 0.031 0.000 0.307 139 M C -0.782 175.516 176.300 -0.003 0.000 1.091 139 M CA -0.588 54.713 55.300 0.002 0.000 0.919 139 M CB 1.666 34.259 32.600 -0.013 0.000 1.662 139 M HN -0.038 nan 8.290 nan 0.000 0.440 140 V N 3.034 122.942 119.914 -0.010 0.000 2.481 140 V HA 0.494 4.632 4.120 0.031 0.000 0.286 140 V C -0.301 175.718 176.094 -0.125 0.000 1.042 140 V CA 0.173 62.451 62.300 -0.036 0.000 0.928 140 V CB 1.730 33.565 31.823 0.019 0.000 0.986 140 V HN 0.930 nan 8.190 nan 0.000 0.462 141 T N 8.697 123.179 114.554 -0.120 0.000 2.749 141 T HA 0.609 4.978 4.350 0.031 0.000 0.287 141 T C -0.272 174.309 174.700 -0.199 0.000 0.970 141 T CA -0.026 61.989 62.100 -0.141 0.000 0.980 141 T CB 0.636 69.465 68.868 -0.064 0.000 0.924 141 T HN 0.542 nan 8.240 nan 0.000 0.456 142 L N 1.949 123.004 121.223 -0.281 0.000 2.260 142 L HA 0.997 5.356 4.340 0.031 0.000 0.265 142 L C 0.766 177.567 176.870 -0.115 0.000 1.015 142 L CA -0.870 53.802 54.840 -0.280 0.000 0.826 142 L CB 1.891 43.659 42.059 -0.484 0.000 1.373 142 L HN 0.786 nan 8.230 nan 0.000 0.450 143 G N -1.366 107.472 108.800 0.063 0.000 2.554 143 G HA2 0.546 4.525 3.960 0.031 0.000 0.306 143 G HA3 0.546 4.525 3.960 0.031 0.000 0.306 143 G C -2.313 172.806 174.900 0.364 0.000 1.320 143 G CA -0.344 44.921 45.100 0.275 0.000 0.800 143 G HN 0.600 nan 8.290 nan 0.000 0.481 144 c N -0.592 118.200 118.600 0.320 0.000 2.701 144 c HA 0.634 5.223 4.570 0.031 0.000 0.336 144 c C -0.929 173.253 174.090 0.154 0.000 1.123 144 c CA -0.556 55.882 56.329 0.181 0.000 1.326 144 c CB 0.813 43.346 42.510 0.038 0.000 1.833 144 c HN 0.797 nan 8.230 nan 0.000 0.473 145 L N 4.932 126.240 121.223 0.142 0.000 2.276 145 L HA 0.656 5.015 4.340 0.031 0.000 0.286 145 L C -0.527 176.390 176.870 0.079 0.000 1.024 145 L CA 0.146 55.074 54.840 0.146 0.000 0.826 145 L CB 1.178 43.361 42.059 0.206 0.000 1.211 145 L HN 0.513 nan 8.230 nan 0.000 0.422 146 V N 6.102 126.061 119.914 0.075 0.000 2.270 146 V HA 0.368 4.507 4.120 0.031 0.000 0.263 146 V C 0.056 176.248 176.094 0.164 0.000 1.066 146 V CA -0.597 61.726 62.300 0.038 0.000 0.857 146 V CB 0.097 31.928 31.823 0.014 0.000 1.099 146 V HN 0.793 nan 8.190 nan 0.000 0.476 147 K N 2.190 122.652 120.400 0.104 0.000 2.328 147 K HA 0.824 5.163 4.320 0.031 0.000 0.246 147 K C 0.388 177.065 176.600 0.129 0.000 0.955 147 K CA -0.324 56.052 56.287 0.149 0.000 0.817 147 K CB 2.120 34.703 32.500 0.138 0.000 1.208 147 K HN 0.769 nan 8.250 nan 0.000 0.432 148 G N 1.874 110.726 108.800 0.086 0.000 2.368 148 G HA2 -0.249 3.730 3.960 0.031 0.000 0.290 148 G HA3 -0.249 3.730 3.960 0.031 0.000 0.290 148 G C -0.835 174.132 174.900 0.112 0.000 1.098 148 G CA 0.672 45.805 45.100 0.056 0.000 1.073 148 G HN 0.784 nan 8.290 nan 0.000 0.511 149 Y N -1.833 118.509 120.300 0.069 0.000 2.598 149 Y HA 0.897 5.467 4.550 0.033 0.000 0.340 149 Y C -0.590 175.478 175.900 0.281 0.000 1.038 149 Y CA -3.211 54.890 58.100 0.001 0.000 1.100 149 Y CB 1.642 39.906 38.460 -0.326 0.000 1.281 149 Y HN 0.558 nan 8.280 nan 0.000 0.488 150 F N 2.987 123.117 119.950 0.301 0.000 2.680 150 F HA 0.528 5.075 4.527 0.033 0.000 0.315 150 F C -3.004 173.054 175.800 0.430 0.000 1.099 150 F CA -1.632 56.583 58.000 0.358 0.000 1.033 150 F CB 2.122 41.236 39.000 0.189 0.000 1.285 150 F HN 0.468 nan 8.300 nan 0.000 0.457 151 P HA 0.246 nan 4.420 nan 0.000 0.321 151 P C -0.949 176.348 177.300 -0.005 0.000 1.304 151 P CA -0.225 62.554 63.100 -0.535 0.000 0.759 151 P CB 1.152 32.521 31.700 -0.552 0.000 1.385 152 E N 0.176 120.233 120.200 -0.237 0.000 2.374 152 E HA 0.282 4.651 4.350 0.031 0.000 0.260 152 E C -1.811 174.748 176.600 -0.068 0.000 1.101 152 E CA -1.017 55.286 56.400 -0.161 0.000 0.907 152 E CB 0.177 29.669 29.700 -0.346 0.000 1.014 152 E HN 0.425 nan 8.360 nan 0.000 0.427 153 P HA 0.399 nan 4.420 nan 0.000 0.321 153 P C -1.111 176.168 177.300 -0.034 0.000 1.259 153 P CA -0.587 62.495 63.100 -0.031 0.000 0.864 153 P CB 1.546 33.211 31.700 -0.057 0.000 1.355 154 V N -3.980 115.853 119.914 -0.134 0.000 2.925 154 V HA 0.854 4.993 4.120 0.031 0.000 0.311 154 V C -0.638 175.376 176.094 -0.132 0.000 1.104 154 V CA -0.759 61.413 62.300 -0.213 0.000 0.954 154 V CB 1.286 32.800 31.823 -0.515 0.000 1.022 154 V HN 0.757 nan 8.190 nan 0.000 0.427 155 T N 0.330 114.815 114.554 -0.115 0.000 2.833 155 T HA 0.735 5.104 4.350 0.031 0.000 0.297 155 T C -0.496 174.139 174.700 -0.108 0.000 1.015 155 T CA -0.577 61.472 62.100 -0.084 0.000 0.963 155 T CB 0.922 69.754 68.868 -0.059 0.000 0.955 155 T HN 0.875 nan 8.240 nan 0.000 0.449 156 V N 3.399 123.250 119.914 -0.105 0.000 2.567 156 V HA 0.744 4.883 4.120 0.031 0.000 0.289 156 V C 0.662 176.662 176.094 -0.157 0.000 1.049 156 V CA -0.385 61.817 62.300 -0.164 0.000 0.969 156 V CB 1.615 33.357 31.823 -0.134 0.000 0.995 156 V HN 1.102 nan 8.190 nan 0.000 0.471 157 T N 2.778 117.171 114.554 -0.268 0.000 2.868 157 T HA 0.580 4.949 4.350 0.031 0.000 0.306 157 T C -2.042 172.435 174.700 -0.372 0.000 1.224 157 T CA -0.392 61.600 62.100 -0.179 0.000 1.012 157 T CB 1.185 70.001 68.868 -0.086 0.000 1.221 157 T HN 0.573 nan 8.240 nan 0.000 0.499 158 W N 2.421 123.709 121.300 -0.020 0.000 2.532 158 W HA 0.470 5.070 4.660 -0.100 0.000 0.321 158 W C 0.393 176.907 176.519 -0.008 0.000 1.037 158 W CA -0.477 56.859 57.345 -0.015 0.000 1.220 158 W CB 0.768 30.213 29.460 -0.024 0.000 1.361 158 W HN 0.735 nan 8.180 nan 0.000 0.468 159 N N 1.943 120.756 118.700 0.189 0.000 2.714 159 N HA -0.245 4.514 4.740 0.031 0.000 0.252 159 N C 0.205 175.759 175.510 0.074 0.000 1.014 159 N CA 1.613 54.738 53.050 0.126 0.000 0.735 159 N CB -1.545 37.030 38.487 0.147 0.000 0.924 159 N HN 0.512 nan 8.380 nan 0.000 0.540 160 S N -2.832 112.888 115.700 0.034 0.000 3.533 160 S HA -0.157 4.332 4.470 0.031 0.000 0.347 160 S C 1.429 176.045 174.600 0.027 0.000 1.101 160 S CA 1.773 59.981 58.200 0.015 0.000 1.009 160 S CB -1.575 61.633 63.200 0.014 0.000 0.916 160 S HN 1.641 nan 8.310 nan 0.000 0.496 161 G N -0.749 108.081 108.800 0.049 0.000 2.195 161 G HA2 -0.334 3.644 3.960 0.031 0.000 0.246 161 G HA3 -0.334 3.644 3.960 0.031 0.000 0.246 161 G C 0.818 175.751 174.900 0.055 0.000 0.984 161 G CA 0.624 45.754 45.100 0.051 0.000 0.633 161 G HN 0.893 nan 8.290 nan 0.000 0.525 162 S N -0.821 114.916 115.700 0.061 0.000 2.447 162 S HA 0.164 4.653 4.470 0.031 0.000 0.233 162 S C 0.708 175.341 174.600 0.053 0.000 1.006 162 S CA 1.065 59.295 58.200 0.051 0.000 0.957 162 S CB 0.116 63.348 63.200 0.053 0.000 0.773 162 S HN 0.542 nan 8.310 nan 0.000 0.507 163 L N 2.093 123.368 121.223 0.086 0.000 2.301 163 L HA 0.435 4.794 4.340 0.031 0.000 0.278 163 L C 0.596 177.500 176.870 0.057 0.000 1.022 163 L CA -0.133 54.744 54.840 0.062 0.000 0.854 163 L CB 0.910 43.025 42.059 0.092 0.000 1.226 163 L HN 0.059 nan 8.230 nan 0.000 0.429 164 S N -0.086 115.615 115.700 0.001 0.000 2.589 164 S HA 0.258 4.747 4.470 0.031 0.000 0.235 164 S C 0.531 175.084 174.600 -0.078 0.000 1.051 164 S CA -0.255 57.935 58.200 -0.017 0.000 0.978 164 S CB 0.146 63.341 63.200 -0.009 0.000 0.929 164 S HN 0.457 nan 8.310 nan 0.000 0.523 165 S N 1.690 117.339 115.700 -0.085 0.000 2.489 165 S HA 0.588 5.077 4.470 0.031 0.000 0.277 165 S C 1.082 175.586 174.600 -0.159 0.000 1.230 165 S CA 0.053 58.188 58.200 -0.109 0.000 1.053 165 S CB 0.771 63.925 63.200 -0.076 0.000 0.955 165 S HN 1.155 nan 8.310 nan 0.000 0.488 166 G N 1.717 110.399 108.800 -0.196 0.000 2.136 166 G HA2 -0.220 3.759 3.960 0.031 0.000 0.242 166 G HA3 -0.220 3.759 3.960 0.031 0.000 0.242 166 G C -0.026 174.681 174.900 -0.321 0.000 0.989 166 G CA -0.099 44.865 45.100 -0.227 0.000 0.682 166 G HN 0.680 nan 8.290 nan 0.000 0.522 167 V N 0.223 119.920 119.914 -0.362 0.000 2.481 167 V HA 0.644 4.782 4.120 0.031 0.000 0.286 167 V C 0.169 175.981 176.094 -0.469 0.000 1.042 167 V CA -0.443 61.653 62.300 -0.340 0.000 0.928 167 V CB 1.545 33.267 31.823 -0.169 0.000 0.986 167 V HN 0.406 nan 8.190 nan 0.000 0.462 168 H N 1.186 120.159 119.070 -0.162 0.000 3.078 168 H HA 0.434 5.040 4.556 0.084 0.000 0.319 168 H C -0.517 174.579 175.328 -0.387 0.000 0.995 168 H CA -0.326 55.522 56.048 -0.333 0.000 1.417 168 H CB 1.477 30.968 29.762 -0.451 0.000 1.598 168 H HN 0.644 nan 8.280 nan 0.000 0.515 169 T N 4.415 118.849 114.554 -0.201 0.000 2.758 169 T HA 0.275 4.644 4.350 0.031 0.000 0.285 169 T C -0.411 174.177 174.700 -0.187 0.000 0.981 169 T CA -0.578 61.477 62.100 -0.075 0.000 0.965 169 T CB 0.160 69.049 68.868 0.035 0.000 0.927 169 T HN 0.229 nan 8.240 nan 0.000 0.448 170 F N 5.112 125.131 119.950 0.116 0.000 2.411 170 F HA 0.353 4.918 4.527 0.063 0.000 0.355 170 F C -1.531 174.322 175.800 0.088 0.000 1.117 170 F CA -2.604 55.450 58.000 0.091 0.000 1.139 170 F CB 0.327 39.374 39.000 0.079 0.000 1.120 170 F HN 0.323 nan 8.300 nan 0.000 0.493 171 P HA 0.023 nan 4.420 nan 0.000 0.267 171 P C -0.499 176.912 177.300 0.184 0.000 1.201 171 P CA -0.237 62.958 63.100 0.158 0.000 0.775 171 P CB 0.517 32.288 31.700 0.118 0.000 0.854 172 A N 2.114 125.034 122.820 0.167 0.000 2.407 172 A HA 0.396 4.735 4.320 0.031 0.000 0.248 172 A C -0.111 177.621 177.584 0.247 0.000 1.082 172 A CA -0.235 51.929 52.037 0.212 0.000 0.785 172 A CB 0.073 19.172 19.000 0.165 0.000 1.020 172 A HN 0.351 nan 8.150 nan 0.000 0.489 173 V N 2.860 122.917 119.914 0.237 0.000 2.540 173 V HA 0.400 4.539 4.120 0.031 0.000 0.302 173 V C -0.313 175.831 176.094 0.083 0.000 1.035 173 V CA -0.560 61.833 62.300 0.156 0.000 0.873 173 V CB 1.325 33.196 31.823 0.080 0.000 0.992 173 V HN 0.851 nan 8.190 nan 0.000 0.428 174 L N 3.919 125.102 121.223 -0.067 0.000 2.334 174 L HA 0.628 4.987 4.340 0.031 0.000 0.277 174 L C -0.208 176.528 176.870 -0.224 0.000 1.075 174 L CA 0.505 55.087 54.840 -0.430 0.000 0.804 174 L CB 1.312 43.043 42.059 -0.546 0.000 1.174 174 L HN 0.852 nan 8.230 nan 0.000 0.438 175 Q N 3.434 123.095 119.800 -0.232 0.000 2.961 175 Q HA 0.368 4.726 4.340 0.031 0.000 0.223 175 Q C -0.834 175.076 176.000 -0.150 0.000 0.859 175 Q CA 0.125 55.846 55.803 -0.137 0.000 0.771 175 Q CB 0.878 29.563 28.738 -0.088 0.000 1.389 175 Q HN 0.942 nan 8.270 nan 0.000 0.460 176 S N 2.696 118.307 115.700 -0.149 0.000 3.530 176 S HA -0.203 4.286 4.470 0.031 0.000 0.472 176 S C 0.271 174.742 174.600 -0.215 0.000 0.818 176 S CA 1.251 59.360 58.200 -0.153 0.000 1.367 176 S CB -1.671 61.462 63.200 -0.111 0.000 0.912 176 S HN 1.254 nan 8.310 nan 0.000 0.672 177 D N -0.299 119.921 120.400 -0.300 0.000 3.006 177 D HA -0.251 4.408 4.640 0.031 0.000 0.208 177 D C -0.218 175.872 176.300 -0.349 0.000 1.116 177 D CA 2.340 56.009 54.000 -0.552 0.000 0.998 177 D CB -1.427 39.053 40.800 -0.533 0.000 1.124 177 D HN 1.080 nan 8.370 nan 0.000 0.413 178 L N -0.085 121.002 121.223 -0.227 0.000 2.401 178 L HA 0.605 4.964 4.340 0.031 0.000 0.266 178 L C -0.606 176.079 176.870 -0.309 0.000 0.991 178 L CA -1.159 53.593 54.840 -0.146 0.000 0.818 178 L CB 1.702 43.707 42.059 -0.091 0.000 1.321 178 L HN -0.099 nan 8.230 nan 0.000 0.413 179 Y N 0.091 120.199 120.300 -0.319 0.000 2.457 179 Y HA 0.611 5.182 4.550 0.035 0.000 0.333 179 Y C 0.289 175.938 175.900 -0.418 0.000 1.119 179 Y CA -0.487 57.335 58.100 -0.463 0.000 1.143 179 Y CB 2.439 40.363 38.460 -0.892 0.000 1.230 179 Y HN 0.385 nan 8.280 nan 0.000 0.469 180 T N 4.055 118.627 114.554 0.030 0.000 2.876 180 T HA 0.655 5.024 4.350 0.031 0.000 0.289 180 T C -1.576 173.245 174.700 0.202 0.000 1.014 180 T CA -0.674 61.497 62.100 0.118 0.000 0.986 180 T CB 1.192 70.109 68.868 0.082 0.000 1.021 180 T HN 0.568 nan 8.240 nan 0.000 0.458 181 L N 2.196 123.577 121.223 0.263 0.000 2.434 181 L HA 0.867 5.226 4.340 0.031 0.000 0.260 181 L C -1.097 175.903 176.870 0.216 0.000 0.983 181 L CA -0.393 54.600 54.840 0.256 0.000 0.820 181 L CB 2.045 44.284 42.059 0.300 0.000 1.361 181 L HN 0.810 nan 8.230 nan 0.000 0.410 182 S N 1.578 117.434 115.700 0.259 0.000 2.618 182 S HA 0.825 5.314 4.470 0.031 0.000 0.277 182 S C -0.972 173.897 174.600 0.450 0.000 1.138 182 S CA -0.754 57.613 58.200 0.279 0.000 0.844 182 S CB 1.780 65.082 63.200 0.170 0.000 1.127 182 S HN 0.696 nan 8.310 nan 0.000 0.474 183 S N 0.367 116.329 115.700 0.438 0.000 2.564 183 S HA 0.857 5.346 4.470 0.031 0.000 0.274 183 S C -1.275 173.622 174.600 0.495 0.000 1.124 183 S CA -0.396 58.096 58.200 0.486 0.000 0.869 183 S CB 1.505 65.001 63.200 0.494 0.000 1.105 183 S HN 1.440 nan 8.310 nan 0.000 0.472 184 S N 1.631 117.538 115.700 0.345 0.000 2.541 184 S HA 0.808 5.297 4.470 0.031 0.000 0.280 184 S C -1.324 173.158 174.600 -0.198 0.000 1.112 184 S CA -0.681 57.597 58.200 0.130 0.000 0.925 184 S CB 1.480 64.820 63.200 0.234 0.000 1.067 184 S HN 0.915 nan 8.310 nan 0.000 0.479 185 V N 2.151 121.757 119.914 -0.514 0.000 2.656 185 V HA 0.744 4.883 4.120 0.031 0.000 0.307 185 V C -0.934 174.911 176.094 -0.415 0.000 1.051 185 V CA -0.119 61.783 62.300 -0.663 0.000 0.893 185 V CB 2.283 33.334 31.823 -1.286 0.000 0.999 185 V HN 1.116 nan 8.190 nan 0.000 0.426 186 T N 6.327 120.717 114.554 -0.274 0.000 2.788 186 T HA 0.580 4.949 4.350 0.031 0.000 0.296 186 T C -0.409 174.194 174.700 -0.163 0.000 1.009 186 T CA -0.239 61.753 62.100 -0.181 0.000 0.949 186 T CB 1.076 69.891 68.868 -0.089 0.000 0.946 186 T HN 0.940 nan 8.240 nan 0.000 0.453 187 V N 2.279 122.101 119.914 -0.153 0.000 3.019 187 V HA 0.818 4.957 4.120 0.031 0.000 0.317 187 V C -2.972 173.104 176.094 -0.029 0.000 1.094 187 V CA -3.405 58.840 62.300 -0.090 0.000 1.000 187 V CB 1.485 33.260 31.823 -0.081 0.000 1.060 187 V HN 0.417 nan 8.190 nan 0.000 0.443 188 P HA 0.258 nan 4.420 nan 0.000 0.271 188 P C 0.647 177.984 177.300 0.062 0.000 1.218 188 P CA 0.136 63.250 63.100 0.023 0.000 0.780 188 P CB 0.802 32.516 31.700 0.022 0.000 0.901 189 S N 0.473 116.210 115.700 0.063 0.000 2.493 189 S HA -0.103 4.385 4.470 0.031 0.000 0.243 189 S C 1.390 176.045 174.600 0.091 0.000 0.991 189 S CA 1.314 59.571 58.200 0.094 0.000 0.957 189 S CB -0.680 62.563 63.200 0.070 0.000 0.756 189 S HN 0.504 nan 8.310 nan 0.000 0.521 190 S N 0.771 116.512 115.700 0.069 0.000 2.501 190 S HA -0.014 4.475 4.470 0.031 0.000 0.220 190 S C 1.690 176.330 174.600 0.067 0.000 0.997 190 S CA 0.732 58.964 58.200 0.054 0.000 0.919 190 S CB -0.171 63.050 63.200 0.036 0.000 0.778 190 S HN 0.745 nan 8.310 nan 0.000 0.523 191 T N -2.785 111.831 114.554 0.103 0.000 3.092 191 T HA 0.329 4.698 4.350 0.031 0.000 0.258 191 T C -0.485 174.355 174.700 0.233 0.000 1.031 191 T CA -0.556 61.619 62.100 0.126 0.000 0.925 191 T CB -0.245 68.685 68.868 0.104 0.000 1.036 191 T HN 0.475 nan 8.240 nan 0.000 0.544 192 W N 1.461 122.764 121.300 0.005 0.000 3.573 192 W HA 0.491 5.179 4.660 0.047 0.000 0.306 192 W C -2.785 173.741 176.519 0.012 0.000 1.227 192 W CA -1.870 55.482 57.345 0.012 0.000 1.212 192 W CB 1.544 31.010 29.460 0.010 0.000 1.331 192 W HN -0.173 nan 8.180 nan 0.000 0.524 193 P HA -0.051 nan 4.420 nan 0.000 0.242 193 P C 1.303 178.377 177.300 -0.377 0.000 1.197 193 P CA 1.198 63.681 63.100 -1.029 0.000 0.765 193 P CB 0.384 31.515 31.700 -0.950 0.000 0.936 194 S N -0.494 115.107 115.700 -0.166 0.000 2.372 194 S HA -0.190 4.299 4.470 0.031 0.000 0.227 194 S C 0.954 175.547 174.600 -0.011 0.000 1.044 194 S CA 1.347 59.508 58.200 -0.065 0.000 1.050 194 S CB -0.503 62.684 63.200 -0.022 0.000 0.901 194 S HN 0.318 nan 8.310 nan 0.000 0.447 195 E N 0.480 120.712 120.200 0.053 0.000 2.202 195 E HA 0.388 4.756 4.350 0.031 0.000 0.272 195 E C -0.973 175.727 176.600 0.166 0.000 0.951 195 E CA -0.250 56.207 56.400 0.095 0.000 0.813 195 E CB 1.217 30.979 29.700 0.104 0.000 1.151 195 E HN -0.036 nan 8.360 nan 0.000 0.398 196 T N 2.165 116.807 114.554 0.145 0.000 2.779 196 T HA 0.263 4.632 4.350 0.031 0.000 0.296 196 T C -0.659 174.181 174.700 0.233 0.000 0.938 196 T CA -0.361 61.852 62.100 0.188 0.000 1.119 196 T CB 0.219 69.162 68.868 0.124 0.000 0.891 196 T HN 0.143 nan 8.240 nan 0.000 0.526 197 V N 4.929 125.039 119.914 0.326 0.000 2.357 197 V HA 0.460 4.599 4.120 0.031 0.000 0.284 197 V C 0.323 176.606 176.094 0.316 0.000 1.018 197 V CA -0.684 61.792 62.300 0.293 0.000 0.841 197 V CB 1.489 33.422 31.823 0.183 0.000 0.991 197 V HN 0.917 nan 8.190 nan 0.000 0.437 198 T N 3.762 118.485 114.554 0.282 0.000 2.876 198 T HA 0.452 4.821 4.350 0.031 0.000 0.289 198 T C -0.351 174.344 174.700 -0.009 0.000 1.014 198 T CA -0.428 61.759 62.100 0.146 0.000 0.986 198 T CB 1.470 70.387 68.868 0.080 0.000 1.021 198 T HN 0.948 nan 8.240 nan 0.000 0.458 199 c N 3.049 121.468 118.600 -0.301 0.000 2.351 199 c HA 0.765 5.354 4.570 0.031 0.000 0.326 199 c C -0.341 173.490 174.090 -0.432 0.000 1.272 199 c CA -1.105 54.759 56.329 -0.775 0.000 1.650 199 c CB -0.840 40.795 42.510 -1.459 0.000 2.257 199 c HN 0.920 nan 8.230 nan 0.000 0.505 200 N N 2.421 120.888 118.700 -0.387 0.000 2.408 200 N HA 0.666 5.424 4.740 0.031 0.000 0.280 200 N C -1.000 174.365 175.510 -0.241 0.000 1.002 200 N CA -0.571 52.338 53.050 -0.234 0.000 0.907 200 N CB 1.928 40.323 38.487 -0.153 0.000 1.161 200 N HN 0.644 nan 8.380 nan 0.000 0.488 201 V N 0.651 120.450 119.914 -0.191 0.000 2.680 201 V HA 0.882 5.021 4.120 0.031 0.000 0.309 201 V C -0.458 175.557 176.094 -0.131 0.000 1.052 201 V CA -0.846 61.346 62.300 -0.180 0.000 0.908 201 V CB 1.540 33.245 31.823 -0.197 0.000 1.001 201 V HN 0.826 nan 8.190 nan 0.000 0.431 202 A N 2.191 124.939 122.820 -0.120 0.000 2.398 202 A HA 0.669 5.008 4.320 0.031 0.000 0.301 202 A C -0.924 176.629 177.584 -0.052 0.000 1.041 202 A CA -0.481 51.510 52.037 -0.076 0.000 0.711 202 A CB 1.061 20.019 19.000 -0.069 0.000 1.240 202 A HN 1.005 nan 8.150 nan 0.000 0.420 203 H N 5.624 124.603 119.070 -0.152 0.000 2.632 203 H HA 0.259 4.833 4.556 0.029 0.000 0.258 203 H C -1.893 173.381 175.328 -0.090 0.000 1.278 203 H CA -2.105 53.846 56.048 -0.161 0.000 1.352 203 H CB 1.406 31.068 29.762 -0.166 0.000 1.418 203 H HN 0.469 nan 8.280 nan 0.000 0.513 204 P HA -0.223 nan 4.420 nan 0.000 0.216 204 P C 1.270 178.400 177.300 -0.283 0.000 1.157 204 P CA 1.601 64.581 63.100 -0.201 0.000 0.880 204 P CB 0.095 31.714 31.700 -0.136 0.000 0.791 205 A N -0.241 122.290 122.820 -0.481 0.000 2.259 205 A HA -0.050 4.289 4.320 0.031 0.000 0.212 205 A C 1.865 179.280 177.584 -0.281 0.000 1.178 205 A CA 1.712 53.528 52.037 -0.368 0.000 0.734 205 A CB -0.998 17.808 19.000 -0.323 0.000 0.774 205 A HN 0.442 nan 8.150 nan 0.000 0.481 206 S N -3.843 111.684 115.700 -0.289 0.000 2.893 206 S HA 0.284 4.773 4.470 0.031 0.000 0.258 206 S C 0.524 175.115 174.600 -0.016 0.000 1.034 206 S CA 0.779 58.953 58.200 -0.044 0.000 1.167 206 S CB -0.242 63.050 63.200 0.154 0.000 1.137 206 S HN 0.641 nan 8.310 nan 0.000 0.650 207 S N 1.266 116.930 115.700 -0.061 0.000 3.445 207 S HA -0.143 4.346 4.470 0.031 0.000 0.319 207 S C 0.262 174.858 174.600 -0.007 0.000 1.209 207 S CA 1.215 59.395 58.200 -0.033 0.000 0.934 207 S CB -2.180 61.007 63.200 -0.021 0.000 0.999 207 S HN 0.847 nan 8.310 nan 0.000 0.582 208 T N 2.504 117.069 114.554 0.018 0.000 2.832 208 T HA 0.438 4.807 4.350 0.031 0.000 0.296 208 T C 0.104 174.802 174.700 -0.003 0.000 0.968 208 T CA -0.145 61.970 62.100 0.025 0.000 1.107 208 T CB 1.027 69.933 68.868 0.064 0.000 0.916 208 T HN 0.200 nan 8.240 nan 0.000 0.517 209 K N 2.550 122.938 120.400 -0.021 0.000 2.640 209 K HA 0.530 4.868 4.320 0.031 0.000 0.245 209 K C -1.373 175.199 176.600 -0.047 0.000 0.962 209 K CA -0.630 55.633 56.287 -0.039 0.000 0.896 209 K CB 1.925 34.404 32.500 -0.035 0.000 1.147 209 K HN 0.321 nan 8.250 nan 0.000 0.445 210 V N 1.586 121.459 119.914 -0.068 0.000 2.628 210 V HA 0.381 4.520 4.120 0.031 0.000 0.306 210 V C -0.665 175.376 176.094 -0.088 0.000 1.045 210 V CA -0.925 61.333 62.300 -0.072 0.000 0.905 210 V CB 2.046 33.818 31.823 -0.085 0.000 0.997 210 V HN 0.615 nan 8.190 nan 0.000 0.436 211 D N 3.212 123.571 120.400 -0.067 0.000 2.471 211 D HA 0.393 5.052 4.640 0.031 0.000 0.245 211 D C -0.442 175.828 176.300 -0.049 0.000 1.116 211 D CA -0.413 53.546 54.000 -0.069 0.000 0.853 211 D CB 1.737 42.512 40.800 -0.041 0.000 1.123 211 D HN 0.295 nan 8.370 nan 0.000 0.540 212 K N 2.041 122.399 120.400 -0.069 0.000 2.339 212 K HA 0.273 4.612 4.320 0.031 0.000 0.264 212 K C -0.014 176.598 176.600 0.021 0.000 0.986 212 K CA -0.558 55.717 56.287 -0.020 0.000 0.866 212 K CB 2.518 35.003 32.500 -0.025 0.000 1.103 212 K HN 0.223 nan 8.250 nan 0.000 0.441 213 K N 4.181 124.622 120.400 0.069 0.000 2.144 213 K HA 0.356 4.694 4.320 0.031 0.000 0.270 213 K C 0.406 177.113 176.600 0.179 0.000 1.005 213 K CA -0.440 55.924 56.287 0.128 0.000 0.932 213 K CB 0.711 33.279 32.500 0.114 0.000 1.021 213 K HN 0.614 nan 8.250 nan 0.000 0.462 214 I N 0.000 120.735 120.570 0.275 0.000 2.984 214 I HA 0.000 4.189 4.170 0.031 0.000 0.288 214 I CA 0.000 61.505 61.300 0.341 0.000 1.566 214 I CB 0.000 38.159 38.000 0.265 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494