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 2w9d_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGSSVKI ScKASRNTFT DYNLDWVKQS HGKTLEWIGN DATA SEQUENCE VYPNNGVTGY NQKFRGKATL TVDKSSSTAY MELHSLTSED SAVYYcALYY DATA SEQUENCE YDVSYWGQGT LVTVSSAKTT PPSVYPLAPG SAAQTSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSQSVTcNVA DATA SEQUENCE HPASSTKVDK KITPR 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 0.000 176.419 176.600 -0.301 0.000 1.382 1 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 2.291 121.846 119.914 -0.598 0.000 2.555 2 V HA 0.627 4.753 4.120 0.010 0.000 0.302 2 V C -0.602 175.126 176.094 -0.610 0.000 1.038 2 V CA -0.571 61.334 62.300 -0.658 0.000 0.887 2 V CB 1.707 33.067 31.823 -0.773 0.000 0.991 2 V HN 0.160 nan 8.190 nan 0.000 0.434 3 Q N 3.099 122.690 119.800 -0.347 0.000 2.375 3 Q HA 0.669 5.014 4.340 0.010 0.000 0.271 3 Q C -1.774 174.125 176.000 -0.167 0.000 1.074 3 Q CA -0.889 54.793 55.803 -0.202 0.000 0.808 3 Q CB 2.814 31.473 28.738 -0.132 0.000 1.327 3 Q HN 0.474 nan 8.270 nan 0.000 0.441 4 L N 2.253 123.413 121.223 -0.105 0.000 2.287 4 L HA 0.334 4.680 4.340 0.010 0.000 0.287 4 L C -0.633 176.192 176.870 -0.074 0.000 1.022 4 L CA -0.291 54.485 54.840 -0.107 0.000 0.814 4 L CB 1.537 43.527 42.059 -0.115 0.000 1.217 4 L HN 0.482 nan 8.230 nan 0.000 0.420 5 Q N 3.003 122.754 119.800 -0.082 0.000 2.347 5 Q HA 0.406 4.752 4.340 0.010 0.000 0.262 5 Q C -1.035 174.932 176.000 -0.054 0.000 0.980 5 Q CA -0.206 55.563 55.803 -0.057 0.000 0.867 5 Q CB 1.092 29.795 28.738 -0.058 0.000 1.242 5 Q HN 0.538 nan 8.270 nan 0.000 0.453 6 Q N 1.361 121.144 119.800 -0.027 0.000 2.227 6 Q HA 0.458 4.804 4.340 0.010 0.000 0.245 6 Q C -0.141 175.859 176.000 -0.000 0.000 0.926 6 Q CA -0.579 55.221 55.803 -0.004 0.000 0.895 6 Q CB 1.321 30.076 28.738 0.029 0.000 1.230 6 Q HN 0.872 nan 8.270 nan 0.000 0.450 7 S N 0.075 115.782 115.700 0.012 0.000 2.596 7 S HA 0.323 4.798 4.470 0.010 0.000 0.260 7 S C 0.530 175.129 174.600 -0.001 0.000 1.336 7 S CA -0.551 57.651 58.200 0.003 0.000 0.993 7 S CB 0.478 63.684 63.200 0.011 0.000 0.923 7 S HN 0.704 nan 8.310 nan 0.000 0.567 8 G N 0.477 109.268 108.800 -0.015 0.000 2.616 8 G HA2 0.501 4.467 3.960 0.010 0.000 0.268 8 G HA3 0.501 4.467 3.960 0.010 0.000 0.268 8 G C -2.549 172.331 174.900 -0.032 0.000 1.213 8 G CA -1.564 43.519 45.100 -0.028 0.000 0.926 8 G HN 0.650 nan 8.290 nan 0.000 0.523 9 P HA 0.171 nan 4.420 nan 0.000 0.269 9 P C -0.723 176.545 177.300 -0.054 0.000 1.215 9 P CA 0.167 63.236 63.100 -0.051 0.000 0.780 9 P CB 1.056 32.711 31.700 -0.076 0.000 0.898 10 E N 1.116 121.291 120.200 -0.042 0.000 2.248 10 E HA 0.394 4.749 4.350 0.010 0.000 0.267 10 E C -0.981 175.602 176.600 -0.028 0.000 0.877 10 E CA -0.935 55.443 56.400 -0.036 0.000 0.759 10 E CB 2.327 32.007 29.700 -0.033 0.000 1.182 10 E HN 0.268 nan 8.360 nan 0.000 0.418 11 L N 3.133 124.345 121.223 -0.019 0.000 2.298 11 L HA 0.450 4.795 4.340 0.010 0.000 0.284 11 L C -1.334 175.557 176.870 0.036 0.000 1.013 11 L CA -0.639 54.211 54.840 0.016 0.000 0.824 11 L CB 1.406 43.482 42.059 0.029 0.000 1.221 11 L HN 0.261 nan 8.230 nan 0.000 0.418 12 V N 4.401 124.345 119.914 0.050 0.000 2.876 12 V HA 0.487 4.613 4.120 0.010 0.000 0.312 12 V C -0.174 175.956 176.094 0.060 0.000 1.085 12 V CA -1.108 61.215 62.300 0.040 0.000 0.945 12 V CB 2.214 34.043 31.823 0.011 0.000 1.017 12 V HN 0.628 nan 8.190 nan 0.000 0.428 13 K N 3.179 123.609 120.400 0.049 0.000 2.237 13 K HA 0.340 4.666 4.320 0.010 0.000 0.270 13 K C -2.557 174.069 176.600 0.045 0.000 1.015 13 K CA -1.447 54.871 56.287 0.052 0.000 0.949 13 K CB 0.611 33.135 32.500 0.040 0.000 0.976 13 K HN 0.364 nan 8.250 nan 0.000 0.472 14 P HA -0.115 nan 4.420 nan 0.000 0.262 14 P C 0.593 177.912 177.300 0.032 0.000 1.182 14 P CA 1.031 64.156 63.100 0.042 0.000 0.761 14 P CB 0.479 32.203 31.700 0.040 0.000 0.795 15 G N 1.664 110.483 108.800 0.031 0.000 2.241 15 G HA2 -0.248 3.718 3.960 0.010 0.000 0.244 15 G HA3 -0.248 3.718 3.960 0.010 0.000 0.244 15 G C 0.509 175.425 174.900 0.026 0.000 0.998 15 G CA 0.347 45.463 45.100 0.027 0.000 0.621 15 G HN 0.811 nan 8.290 nan 0.000 0.519 16 S N -0.255 115.459 115.700 0.022 0.000 2.661 16 S HA 0.814 5.290 4.470 0.010 0.000 0.265 16 S C 0.315 174.919 174.600 0.007 0.000 1.225 16 S CA 0.708 58.916 58.200 0.014 0.000 0.986 16 S CB 1.878 65.084 63.200 0.010 0.000 1.008 16 S HN 0.943 nan 8.310 nan 0.000 0.565 17 S N -0.763 114.931 115.700 -0.010 0.000 2.638 17 S HA 0.814 5.290 4.470 0.010 0.000 0.302 17 S C -1.117 173.432 174.600 -0.084 0.000 1.096 17 S CA -0.694 57.474 58.200 -0.053 0.000 0.953 17 S CB 1.605 64.785 63.200 -0.032 0.000 1.107 17 S HN 0.951 nan 8.310 nan 0.000 0.503 18 V N 1.260 121.086 119.914 -0.148 0.000 2.932 18 V HA 0.635 4.761 4.120 0.010 0.000 0.307 18 V C -1.623 174.352 176.094 -0.198 0.000 1.147 18 V CA -0.671 61.544 62.300 -0.141 0.000 0.951 18 V CB 2.078 33.827 31.823 -0.124 0.000 1.031 18 V HN 0.834 nan 8.190 nan 0.000 0.426 19 K N 6.376 126.689 120.400 -0.145 0.000 2.358 19 K HA 0.657 4.983 4.320 0.010 0.000 0.260 19 K C -0.744 175.810 176.600 -0.076 0.000 0.956 19 K CA -0.657 55.547 56.287 -0.137 0.000 0.834 19 K CB 1.411 33.857 32.500 -0.091 0.000 1.102 19 K HN 0.768 nan 8.250 nan 0.000 0.431 20 I N 0.381 120.869 120.570 -0.137 0.000 2.648 20 I HA 0.584 4.760 4.170 0.010 0.000 0.304 20 I C -0.363 175.753 176.117 -0.003 0.000 1.009 20 I CA -0.644 60.612 61.300 -0.074 0.000 1.114 20 I CB 2.057 39.983 38.000 -0.124 0.000 1.293 20 I HN 0.549 nan 8.210 nan 0.000 0.449 21 S N 3.943 119.670 115.700 0.045 0.000 2.599 21 S HA 0.740 5.216 4.470 0.010 0.000 0.294 21 S C -0.931 173.689 174.600 0.033 0.000 1.094 21 S CA -0.714 57.430 58.200 -0.093 0.000 0.931 21 S CB 1.740 64.771 63.200 -0.282 0.000 1.093 21 S HN 0.995 nan 8.310 nan 0.000 0.488 22 c N 2.518 121.073 118.600 -0.074 0.000 2.599 22 c HA 0.764 5.339 4.570 0.010 0.000 0.354 22 c C -1.356 172.631 174.090 -0.172 0.000 1.092 22 c CA -0.525 55.732 56.329 -0.121 0.000 1.280 22 c CB 0.080 42.423 42.510 -0.277 0.000 1.829 22 c HN 1.174 nan 8.230 nan 0.000 0.454 23 K N 4.896 125.208 120.400 -0.148 0.000 2.345 23 K HA 0.863 5.189 4.320 0.010 0.000 0.255 23 K C -0.522 175.997 176.600 -0.135 0.000 0.934 23 K CA -0.263 55.945 56.287 -0.132 0.000 0.801 23 K CB 1.764 34.196 32.500 -0.113 0.000 1.137 23 K HN 0.754 nan 8.250 nan 0.000 0.424 24 A N 2.285 125.018 122.820 -0.145 0.000 2.327 24 A HA 0.438 4.764 4.320 0.010 0.000 0.283 24 A C 0.202 177.661 177.584 -0.208 0.000 1.127 24 A CA -0.532 51.387 52.037 -0.198 0.000 0.810 24 A CB 0.303 19.150 19.000 -0.256 0.000 1.066 24 A HN 0.937 nan 8.150 nan 0.000 0.492 25 S N 2.271 117.831 115.700 -0.233 0.000 2.617 25 S HA 0.311 4.787 4.470 0.010 0.000 0.259 25 S C 0.503 174.936 174.600 -0.279 0.000 1.301 25 S CA -0.542 57.526 58.200 -0.220 0.000 0.984 25 S CB 0.244 63.321 63.200 -0.204 0.000 0.954 25 S HN 0.825 nan 8.310 nan 0.000 0.572 26 R N 1.590 121.950 120.500 -0.233 0.000 2.537 26 R HA 0.047 4.393 4.340 0.010 0.000 0.281 26 R C -0.368 175.716 176.300 -0.360 0.000 0.988 26 R CA 0.832 56.786 56.100 -0.243 0.000 1.077 26 R CB -0.657 29.539 30.300 -0.172 0.000 0.932 26 R HN 0.963 nan 8.270 nan 0.000 0.409 27 N N -0.283 118.164 118.700 -0.422 0.000 2.927 27 N HA 0.114 4.859 4.740 0.010 0.000 0.248 27 N C -0.954 174.294 175.510 -0.436 0.000 1.443 27 N CA -0.757 51.913 53.050 -0.633 0.000 0.870 27 N CB 1.661 39.359 38.487 -1.315 0.000 1.444 27 N HN 0.321 nan 8.380 nan 0.000 0.519 28 T N -3.097 111.239 114.554 -0.362 0.000 3.228 28 T HA 0.368 4.724 4.350 0.010 0.000 0.278 28 T C -0.551 174.184 174.700 0.058 0.000 1.014 28 T CA -0.406 61.636 62.100 -0.098 0.000 0.904 28 T CB -0.662 68.207 68.868 0.002 0.000 1.110 28 T HN 0.304 nan 8.240 nan 0.000 0.541 29 F N 3.556 123.374 119.950 -0.220 0.000 2.572 29 F HA 0.318 4.851 4.527 0.010 0.000 0.370 29 F C 1.968 177.752 175.800 -0.028 0.000 1.103 29 F CA -0.763 56.972 58.000 -0.442 0.000 1.286 29 F CB 0.489 38.845 39.000 -1.073 0.000 1.105 29 F HN 0.319 nan 8.300 nan 0.000 0.583 30 T N -1.881 112.909 114.554 0.392 0.000 3.523 30 T HA 0.046 4.402 4.350 0.010 0.000 0.216 30 T C 0.497 175.454 174.700 0.427 0.000 0.922 30 T CA 0.109 62.445 62.100 0.393 0.000 1.558 30 T CB -0.263 68.823 68.868 0.364 0.000 1.424 30 T HN 0.367 nan 8.240 nan 0.000 0.452 31 D N 2.361 123.078 120.400 0.529 0.000 2.713 31 D HA 0.237 4.883 4.640 0.010 0.000 0.229 31 D C -0.594 175.968 176.300 0.436 0.000 1.136 31 D CA -0.150 54.084 54.000 0.390 0.000 1.010 31 D CB -0.475 40.513 40.800 0.312 0.000 1.084 31 D HN 0.672 nan 8.370 nan 0.000 0.495 32 Y N -0.372 120.075 120.300 0.244 0.000 2.488 32 Y HA 0.456 5.012 4.550 0.010 0.000 0.325 32 Y C 0.032 175.907 175.900 -0.043 0.000 1.204 32 Y CA -1.281 56.891 58.100 0.119 0.000 1.229 32 Y CB 0.994 39.426 38.460 -0.047 0.000 1.274 32 Y HN -0.065 nan 8.280 nan 0.000 0.493 33 N N 2.219 120.850 118.700 -0.114 0.000 2.312 33 N HA 0.506 5.252 4.740 0.010 0.000 0.296 33 N C -1.912 173.527 175.510 -0.119 0.000 1.193 33 N CA -0.778 51.976 53.050 -0.493 0.000 0.773 33 N CB 2.546 40.435 38.487 -0.995 0.000 1.435 33 N HN 0.832 nan 8.380 nan 0.000 0.484 34 L N 0.888 121.987 121.223 -0.207 0.000 2.349 34 L HA 0.394 4.740 4.340 0.010 0.000 0.278 34 L C -1.028 175.691 176.870 -0.251 0.000 0.996 34 L CA -0.854 53.871 54.840 -0.193 0.000 0.825 34 L CB 1.583 43.514 42.059 -0.213 0.000 1.243 34 L HN 0.453 nan 8.230 nan 0.000 0.412 35 D N 1.687 121.938 120.400 -0.247 0.000 2.181 35 D HA 0.426 5.071 4.640 0.010 0.000 0.248 35 D C -1.128 174.885 176.300 -0.478 0.000 1.020 35 D CA 0.059 53.937 54.000 -0.203 0.000 0.891 35 D CB 1.419 42.296 40.800 0.128 0.000 1.187 35 D HN 0.158 nan 8.370 nan 0.000 0.443 36 W N 1.028 122.105 121.300 -0.370 0.000 2.529 36 W HA 0.590 5.255 4.660 0.009 0.000 0.321 36 W C -0.766 175.578 176.519 -0.292 0.000 1.047 36 W CA -0.713 56.448 57.345 -0.306 0.000 1.216 36 W CB 1.392 30.666 29.460 -0.310 0.000 1.357 36 W HN -0.052 nan 8.180 nan 0.000 0.489 37 V N 3.375 123.368 119.914 0.131 0.000 2.638 37 V HA 0.355 4.481 4.120 0.010 0.000 0.306 37 V C -0.435 175.795 176.094 0.227 0.000 1.052 37 V CA -1.616 60.791 62.300 0.179 0.000 0.885 37 V CB 1.774 33.757 31.823 0.267 0.000 0.999 37 V HN 0.420 nan 8.190 nan 0.000 0.424 38 K N 3.723 124.189 120.400 0.109 0.000 2.211 38 K HA 0.543 4.869 4.320 0.010 0.000 0.275 38 K C -0.632 175.971 176.600 0.004 0.000 1.024 38 K CA -0.471 55.748 56.287 -0.113 0.000 0.887 38 K CB 1.344 33.782 32.500 -0.103 0.000 1.084 38 K HN 0.767 nan 8.250 nan 0.000 0.463 39 Q N 2.592 122.351 119.800 -0.069 0.000 2.341 39 Q HA 0.256 4.601 4.340 0.010 0.000 0.268 39 Q C -1.351 174.589 176.000 -0.100 0.000 1.013 39 Q CA -0.575 55.248 55.803 0.034 0.000 0.798 39 Q CB 1.659 30.524 28.738 0.212 0.000 1.253 39 Q HN 0.622 nan 8.270 nan 0.000 0.457 40 S N 3.090 118.737 115.700 -0.090 0.000 2.541 40 S HA 0.247 4.723 4.470 0.010 0.000 0.283 40 S C -0.587 173.928 174.600 -0.142 0.000 1.196 40 S CA -0.497 57.550 58.200 -0.256 0.000 1.062 40 S CB 0.612 63.639 63.200 -0.288 0.000 1.009 40 S HN 0.829 nan 8.310 nan 0.000 0.502 41 H N 0.793 119.887 119.070 0.041 0.000 2.776 41 H HA -0.208 4.353 4.556 0.009 0.000 0.300 41 H C 1.277 176.638 175.328 0.056 0.000 1.161 41 H CA 0.881 56.962 56.048 0.053 0.000 1.147 41 H CB -1.853 27.943 29.762 0.056 0.000 1.366 41 H HN 1.278 nan 8.280 nan 0.000 0.397 42 G N -0.179 108.692 108.800 0.118 0.000 2.187 42 G HA2 -0.407 3.558 3.960 0.010 0.000 0.261 42 G HA3 -0.407 3.558 3.960 0.010 0.000 0.261 42 G C 0.955 175.919 174.900 0.107 0.000 1.000 42 G CA 1.764 46.928 45.100 0.107 0.000 0.718 42 G HN 0.790 nan 8.290 nan 0.000 0.519 43 K N -1.740 118.730 120.400 0.117 0.000 2.804 43 K HA 0.334 4.659 4.320 0.010 0.000 0.248 43 K C 0.961 177.623 176.600 0.102 0.000 1.516 43 K CA 0.401 56.751 56.287 0.105 0.000 0.881 43 K CB -0.435 32.133 32.500 0.114 0.000 1.964 43 K HN 0.572 nan 8.250 nan 0.000 0.358 44 T N 1.383 116.004 114.554 0.112 0.000 2.919 44 T HA 0.436 4.791 4.350 0.010 0.000 0.302 44 T C 0.214 174.989 174.700 0.126 0.000 1.031 44 T CA -0.619 61.548 62.100 0.112 0.000 1.127 44 T CB 0.480 69.418 68.868 0.117 0.000 0.952 44 T HN 0.233 nan 8.240 nan 0.000 0.540 45 L N 2.264 123.574 121.223 0.145 0.000 2.317 45 L HA 0.554 4.900 4.340 0.010 0.000 0.281 45 L C 0.376 177.377 176.870 0.219 0.000 1.024 45 L CA -0.716 54.239 54.840 0.192 0.000 0.810 45 L CB 1.580 43.763 42.059 0.206 0.000 1.240 45 L HN 0.760 nan 8.230 nan 0.000 0.427 46 E N 1.812 122.164 120.200 0.252 0.000 2.234 46 E HA 0.161 4.517 4.350 0.010 0.000 0.266 46 E C -1.697 175.096 176.600 0.322 0.000 0.877 46 E CA -0.704 55.886 56.400 0.316 0.000 0.758 46 E CB 2.457 32.394 29.700 0.394 0.000 1.170 46 E HN 0.419 nan 8.360 nan 0.000 0.415 47 W N 5.317 126.711 121.300 0.157 0.000 2.345 47 W HA 0.263 4.929 4.660 0.010 0.000 0.308 47 W C -0.009 176.536 176.519 0.043 0.000 1.273 47 W CA -0.082 57.321 57.345 0.096 0.000 1.243 47 W CB 0.374 29.889 29.460 0.091 0.000 1.260 47 W HN 0.649 nan 8.180 nan 0.000 0.509 48 I N 4.818 125.074 120.570 -0.522 0.000 2.494 48 I HA 0.286 4.461 4.170 0.010 0.000 0.250 48 I C 1.469 177.102 176.117 -0.806 0.000 1.112 48 I CA 1.011 61.865 61.300 -0.744 0.000 1.438 48 I CB -0.408 37.143 38.000 -0.748 0.000 1.111 48 I HN 0.576 nan 8.210 nan 0.000 0.431 49 G N 0.606 108.580 108.800 -1.376 0.000 2.315 49 G HA2 0.276 4.242 3.960 0.010 0.000 0.294 49 G HA3 0.276 4.242 3.960 0.010 0.000 0.294 49 G C -2.099 172.207 174.900 -0.990 0.000 1.300 49 G CA -0.487 43.771 45.100 -1.402 0.000 0.843 49 G HN 0.227 nan 8.290 nan 0.000 0.527 50 N N -2.033 116.386 118.700 -0.468 0.000 2.825 50 N HA 0.772 5.518 4.740 0.010 0.000 0.253 50 N C -0.880 174.564 175.510 -0.110 0.000 1.426 50 N CA -0.172 52.782 53.050 -0.159 0.000 0.851 50 N CB 1.728 40.240 38.487 0.042 0.000 1.470 50 N HN 1.741 nan 8.380 nan 0.000 0.517 51 V N -3.700 116.147 119.914 -0.111 0.000 3.078 51 V HA 0.677 4.802 4.120 0.010 0.000 0.311 51 V C -1.576 174.391 176.094 -0.213 0.000 1.138 51 V CA -0.870 61.395 62.300 -0.059 0.000 1.007 51 V CB 1.743 33.562 31.823 -0.007 0.000 1.045 51 V HN 0.668 nan 8.190 nan 0.000 0.432 52 Y N 2.489 122.730 120.300 -0.099 0.000 2.712 52 Y HA 0.485 5.041 4.550 0.010 0.000 0.328 52 Y C -2.001 173.772 175.900 -0.211 0.000 0.995 52 Y CA -1.825 56.166 58.100 -0.181 0.000 1.283 52 Y CB 1.899 40.294 38.460 -0.109 0.000 1.092 52 Y HN 0.499 nan 8.280 nan 0.000 0.519 53 P HA -0.161 nan 4.420 nan 0.000 0.216 53 P C 0.261 177.508 177.300 -0.089 0.000 1.150 53 P CA 1.421 64.429 63.100 -0.153 0.000 0.837 53 P CB 0.307 31.899 31.700 -0.180 0.000 0.786 54 N N 0.893 119.508 118.700 -0.142 0.000 3.111 54 N HA 0.026 4.772 4.740 0.010 0.000 0.302 54 N C -0.609 174.913 175.510 0.019 0.000 1.317 54 N CA 0.084 53.127 53.050 -0.012 0.000 1.151 54 N CB -1.458 37.055 38.487 0.042 0.000 1.456 54 N HN 0.038 nan 8.380 nan 0.000 0.547 55 N N 0.330 119.042 118.700 0.020 0.000 2.456 55 N HA -0.170 4.576 4.740 0.010 0.000 0.297 55 N C 0.044 175.563 175.510 0.015 0.000 1.441 55 N CA 1.251 54.317 53.050 0.027 0.000 0.649 55 N CB -0.447 38.054 38.487 0.023 0.000 0.983 55 N HN 0.546 nan 8.380 nan 0.000 0.488 56 G N -0.903 107.916 108.800 0.031 0.000 2.721 56 G HA2 0.718 4.684 3.960 0.010 0.000 0.296 56 G HA3 0.718 4.684 3.960 0.010 0.000 0.296 56 G C 0.098 175.007 174.900 0.015 0.000 1.383 56 G CA -0.164 44.893 45.100 -0.071 0.000 0.788 56 G HN 0.557 nan 8.290 nan 0.000 0.500 57 V N -2.565 117.336 119.914 -0.022 0.000 3.556 57 V HA 0.846 4.972 4.120 0.010 0.000 0.292 57 V C 0.224 176.401 176.094 0.139 0.000 1.030 57 V CA -0.487 61.846 62.300 0.054 0.000 1.009 57 V CB 1.108 32.949 31.823 0.030 0.000 1.242 57 V HN 0.704 nan 8.190 nan 0.000 0.431 58 T N 0.950 115.574 114.554 0.116 0.000 2.794 58 T HA 0.664 5.020 4.350 0.010 0.000 0.280 58 T C 0.152 174.894 174.700 0.070 0.000 0.987 58 T CA 0.280 62.413 62.100 0.055 0.000 0.993 58 T CB 1.086 69.939 68.868 -0.025 0.000 0.939 58 T HN 1.256 nan 8.240 nan 0.000 0.449 59 G N 1.761 110.594 108.800 0.054 0.000 2.356 59 G HA2 0.573 4.539 3.960 0.010 0.000 0.298 59 G HA3 0.573 4.539 3.960 0.010 0.000 0.298 59 G C -1.504 173.347 174.900 -0.082 0.000 1.145 59 G CA -0.222 44.982 45.100 0.173 0.000 0.850 59 G HN 0.585 nan 8.290 nan 0.000 0.487 60 Y N 0.429 120.831 120.300 0.169 0.000 2.536 60 Y HA 0.391 4.947 4.550 0.010 0.000 0.347 60 Y C 0.131 176.168 175.900 0.228 0.000 1.000 60 Y CA -1.111 57.037 58.100 0.080 0.000 1.051 60 Y CB 2.473 40.978 38.460 0.075 0.000 1.259 60 Y HN 0.511 nan 8.280 nan 0.000 0.468 61 N N 2.201 121.136 118.700 0.392 0.000 2.437 61 N HA 0.068 4.814 4.740 0.010 0.000 0.259 61 N C 0.674 176.417 175.510 0.388 0.000 0.983 61 N CA -0.317 53.011 53.050 0.463 0.000 0.937 61 N CB 1.222 40.036 38.487 0.545 0.000 1.122 61 N HN 0.852 nan 8.380 nan 0.000 0.499 62 Q N 2.993 122.959 119.800 0.276 0.000 2.248 62 Q HA -0.238 4.107 4.340 0.010 0.000 0.208 62 Q C 1.067 177.139 176.000 0.121 0.000 0.984 62 Q CA 1.370 57.274 55.803 0.168 0.000 0.875 62 Q CB -0.113 28.697 28.738 0.120 0.000 0.910 62 Q HN 0.596 nan 8.270 nan 0.000 0.433 63 K N 0.226 120.701 120.400 0.125 0.000 2.209 63 K HA -0.100 4.226 4.320 0.010 0.000 0.204 63 K C 0.491 176.945 176.600 -0.243 0.000 1.048 63 K CA 1.063 57.305 56.287 -0.075 0.000 0.940 63 K CB 0.018 32.429 32.500 -0.148 0.000 0.729 63 K HN 0.259 nan 8.250 nan 0.000 0.451 64 F N 1.594 121.598 119.950 0.090 0.000 2.647 64 F HA 0.177 4.709 4.527 0.009 0.000 0.300 64 F C 0.040 175.864 175.800 0.040 0.000 1.106 64 F CA -0.750 57.296 58.000 0.077 0.000 1.313 64 F CB 0.278 39.337 39.000 0.098 0.000 1.007 64 F HN -0.102 nan 8.300 nan 0.000 0.536 65 R N 0.053 120.623 120.500 0.116 0.000 2.522 65 R HA 0.359 4.705 4.340 0.010 0.000 0.284 65 R C 1.138 177.440 176.300 0.002 0.000 1.032 65 R CA 0.754 56.860 56.100 0.011 0.000 1.049 65 R CB 0.018 30.306 30.300 -0.020 0.000 0.956 65 R HN 0.363 nan 8.270 nan 0.000 0.422 66 G N 2.366 111.146 108.800 -0.033 0.000 2.184 66 G HA2 -0.383 3.583 3.960 0.010 0.000 0.264 66 G HA3 -0.383 3.583 3.960 0.010 0.000 0.264 66 G C 0.744 175.685 174.900 0.070 0.000 0.975 66 G CA 0.864 45.940 45.100 -0.039 0.000 0.642 66 G HN 0.673 nan 8.290 nan 0.000 0.536 67 K N 0.300 120.795 120.400 0.158 0.000 2.306 67 K HA 0.695 5.021 4.320 0.010 0.000 0.200 67 K C 1.081 177.819 176.600 0.230 0.000 1.083 67 K CA 1.528 57.946 56.287 0.219 0.000 0.959 67 K CB 0.218 32.857 32.500 0.232 0.000 0.994 67 K HN 1.062 nan 8.250 nan 0.000 0.492 68 A N 0.240 123.187 122.820 0.212 0.000 2.355 68 A HA 0.660 4.986 4.320 0.010 0.000 0.317 68 A C -1.167 176.517 177.584 0.168 0.000 1.094 68 A CA -0.599 51.478 52.037 0.067 0.000 0.764 68 A CB 1.445 20.428 19.000 -0.028 0.000 1.230 68 A HN 0.139 nan 8.150 nan 0.000 0.448 69 T N 3.269 117.877 114.554 0.090 0.000 2.809 69 T HA 0.529 4.885 4.350 0.010 0.000 0.284 69 T C -0.489 174.240 174.700 0.047 0.000 0.992 69 T CA -0.185 62.033 62.100 0.197 0.000 0.957 69 T CB 0.534 69.549 68.868 0.244 0.000 0.942 69 T HN 0.472 nan 8.240 nan 0.000 0.439 70 L N 4.084 125.377 121.223 0.116 0.000 2.295 70 L HA 0.721 5.067 4.340 0.010 0.000 0.285 70 L C 0.727 177.618 176.870 0.035 0.000 1.035 70 L CA -0.724 54.068 54.840 -0.080 0.000 0.806 70 L CB 1.342 43.250 42.059 -0.251 0.000 1.214 70 L HN 0.756 nan 8.230 nan 0.000 0.426 71 T N -0.193 114.400 114.554 0.065 0.000 2.865 71 T HA 0.794 5.150 4.350 0.010 0.000 0.294 71 T C -0.713 174.099 174.700 0.186 0.000 1.119 71 T CA -0.765 61.401 62.100 0.110 0.000 1.007 71 T CB 2.256 71.170 68.868 0.078 0.000 1.225 71 T HN 0.182 nan 8.240 nan 0.000 0.515 72 V N 0.986 120.999 119.914 0.166 0.000 2.760 72 V HA 0.501 4.627 4.120 0.010 0.000 0.309 72 V C -0.998 175.204 176.094 0.180 0.000 1.077 72 V CA -0.881 61.533 62.300 0.190 0.000 0.910 72 V CB 1.891 33.777 31.823 0.106 0.000 1.008 72 V HN 1.120 nan 8.190 nan 0.000 0.424 73 D N 3.269 123.815 120.400 0.242 0.000 2.325 73 D HA 0.233 4.879 4.640 0.010 0.000 0.251 73 D C 1.114 177.480 176.300 0.110 0.000 1.196 73 D CA -0.119 53.983 54.000 0.171 0.000 0.866 73 D CB 1.060 42.005 40.800 0.241 0.000 1.101 73 D HN 0.373 nan 8.370 nan 0.000 0.476 74 K N 1.843 122.288 120.400 0.074 0.000 2.032 74 K HA -0.127 4.199 4.320 0.010 0.000 0.209 74 K C 1.828 178.459 176.600 0.052 0.000 1.048 74 K CA 1.094 57.415 56.287 0.057 0.000 0.927 74 K CB -0.216 32.309 32.500 0.042 0.000 0.712 74 K HN 0.464 nan 8.250 nan 0.000 0.441 75 S N 1.013 116.742 115.700 0.049 0.000 2.359 75 S HA -0.159 4.317 4.470 0.010 0.000 0.222 75 S C 2.108 176.731 174.600 0.039 0.000 1.038 75 S CA 2.193 60.417 58.200 0.039 0.000 1.051 75 S CB -0.362 62.860 63.200 0.035 0.000 0.944 75 S HN 0.489 nan 8.310 nan 0.000 0.433 76 S N -0.120 115.612 115.700 0.052 0.000 2.517 76 S HA 0.279 4.755 4.470 0.010 0.000 0.214 76 S C 0.794 175.416 174.600 0.037 0.000 0.991 76 S CA 0.442 58.665 58.200 0.038 0.000 0.906 76 S CB -0.039 63.189 63.200 0.047 0.000 0.789 76 S HN 0.276 nan 8.310 nan 0.000 0.513 77 S N 0.816 116.553 115.700 0.062 0.000 3.380 77 S HA -0.147 4.329 4.470 0.010 0.000 0.300 77 S C 0.254 174.886 174.600 0.054 0.000 1.255 77 S CA 1.065 59.311 58.200 0.077 0.000 0.963 77 S CB -2.519 60.745 63.200 0.107 0.000 1.106 77 S HN 0.769 nan 8.310 nan 0.000 0.629 78 T N 2.419 116.992 114.554 0.032 0.000 2.870 78 T HA 0.506 4.861 4.350 0.010 0.000 0.300 78 T C 0.495 175.126 174.700 -0.115 0.000 0.989 78 T CA 0.528 62.574 62.100 -0.091 0.000 1.139 78 T CB 1.077 69.852 68.868 -0.155 0.000 0.920 78 T HN 0.599 nan 8.240 nan 0.000 0.537 79 A N 3.570 126.295 122.820 -0.158 0.000 2.306 79 A HA 0.709 5.034 4.320 0.010 0.000 0.314 79 A C -1.137 176.385 177.584 -0.103 0.000 1.164 79 A CA -0.586 51.464 52.037 0.020 0.000 0.822 79 A CB 0.398 19.480 19.000 0.135 0.000 1.130 79 A HN 0.831 nan 8.150 nan 0.000 0.496 80 Y N 0.226 120.633 120.300 0.179 0.000 2.462 80 Y HA 0.609 5.165 4.550 0.010 0.000 0.346 80 Y C -0.026 175.690 175.900 -0.307 0.000 0.976 80 Y CA -0.528 57.567 58.100 -0.008 0.000 1.044 80 Y CB 2.420 40.850 38.460 -0.049 0.000 1.230 80 Y HN 0.708 nan 8.280 nan 0.000 0.455 81 M N 3.178 122.456 119.600 -0.536 0.000 2.197 81 M HA 0.389 4.875 4.480 0.010 0.000 0.301 81 M C -1.417 174.571 176.300 -0.520 0.000 0.987 81 M CA -0.434 54.389 55.300 -0.795 0.000 0.921 81 M CB 1.427 33.069 32.600 -1.598 0.000 1.569 81 M HN 0.807 nan 8.290 nan 0.000 0.431 82 E N 5.074 125.032 120.200 -0.403 0.000 2.174 82 E HA 0.485 4.841 4.350 0.010 0.000 0.282 82 E C -1.758 174.469 176.600 -0.622 0.000 0.992 82 E CA -0.535 55.597 56.400 -0.448 0.000 0.803 82 E CB 1.159 30.631 29.700 -0.381 0.000 1.090 82 E HN 0.748 nan 8.360 nan 0.000 0.396 83 L N 5.224 126.107 121.223 -0.566 0.000 2.307 83 L HA 0.400 4.746 4.340 0.010 0.000 0.284 83 L C -0.102 176.515 176.870 -0.422 0.000 1.023 83 L CA -0.844 53.719 54.840 -0.461 0.000 0.810 83 L CB 1.147 42.982 42.059 -0.373 0.000 1.231 83 L HN 0.526 nan 8.230 nan 0.000 0.423 84 H N 1.601 120.636 119.070 -0.058 0.000 2.533 84 H HA 0.264 4.826 4.556 0.010 0.000 0.343 84 H C 0.209 175.527 175.328 -0.017 0.000 1.160 84 H CA -0.762 55.263 56.048 -0.038 0.000 1.218 84 H CB 1.981 31.722 29.762 -0.034 0.000 1.566 84 H HN 0.623 nan 8.280 nan 0.000 0.522 85 S N 1.370 117.140 115.700 0.117 0.000 3.524 85 S HA -0.155 4.321 4.470 0.010 0.000 0.377 85 S C 0.373 175.005 174.600 0.054 0.000 0.949 85 S CA -0.194 58.046 58.200 0.068 0.000 1.264 85 S CB -1.158 62.078 63.200 0.059 0.000 0.918 85 S HN 0.305 nan 8.310 nan 0.000 0.517 86 L N 1.915 123.163 121.223 0.041 0.000 2.456 86 L HA 0.419 4.764 4.340 0.010 0.000 0.272 86 L C 1.384 178.284 176.870 0.050 0.000 1.189 86 L CA 0.978 55.844 54.840 0.042 0.000 0.846 86 L CB 0.053 42.129 42.059 0.028 0.000 1.111 86 L HN 0.735 nan 8.230 nan 0.000 0.475 87 T N -2.195 112.396 114.554 0.062 0.000 2.864 87 T HA 0.339 4.695 4.350 0.010 0.000 0.289 87 T C 1.076 175.823 174.700 0.078 0.000 1.082 87 T CA 0.017 62.155 62.100 0.063 0.000 1.009 87 T CB 1.285 70.186 68.868 0.055 0.000 1.234 87 T HN 0.523 nan 8.240 nan 0.000 0.526 88 S N -0.078 115.669 115.700 0.079 0.000 2.419 88 S HA -0.141 4.335 4.470 0.010 0.000 0.235 88 S C 1.458 176.117 174.600 0.099 0.000 1.019 88 S CA 0.927 59.184 58.200 0.096 0.000 0.982 88 S CB -0.744 62.511 63.200 0.093 0.000 0.789 88 S HN 0.712 nan 8.310 nan 0.000 0.490 89 E N 1.551 121.804 120.200 0.089 0.000 2.265 89 E HA -0.100 4.256 4.350 0.010 0.000 0.196 89 E C 0.828 177.488 176.600 0.100 0.000 0.996 89 E CA 0.923 57.375 56.400 0.087 0.000 0.832 89 E CB -0.309 29.433 29.700 0.071 0.000 0.756 89 E HN 0.689 nan 8.360 nan 0.000 0.491 90 D N 0.268 120.743 120.400 0.126 0.000 2.339 90 D HA 0.018 4.664 4.640 0.010 0.000 0.217 90 D C 0.052 176.481 176.300 0.215 0.000 1.050 90 D CA 0.153 54.272 54.000 0.199 0.000 0.856 90 D CB 0.246 41.150 40.800 0.173 0.000 0.922 90 D HN -0.131 nan 8.370 nan 0.000 0.518 91 S N 0.783 116.561 115.700 0.130 0.000 2.498 91 S HA 0.476 4.952 4.470 0.010 0.000 0.281 91 S C 0.303 174.909 174.600 0.010 0.000 1.265 91 S CA -0.290 57.974 58.200 0.105 0.000 1.071 91 S CB 1.059 64.322 63.200 0.104 0.000 0.894 91 S HN 0.356 nan 8.310 nan 0.000 0.491 92 A N 3.116 125.926 122.820 -0.017 0.000 2.490 92 A HA 0.583 4.909 4.320 0.010 0.000 0.292 92 A C -1.333 176.099 177.584 -0.254 0.000 1.047 92 A CA -0.739 51.159 52.037 -0.232 0.000 0.632 92 A CB 0.537 19.245 19.000 -0.487 0.000 1.323 92 A HN 0.513 nan 8.150 nan 0.000 0.448 93 V N 0.907 120.618 119.914 -0.339 0.000 2.465 93 V HA 0.472 4.598 4.120 0.010 0.000 0.279 93 V C -1.166 174.601 176.094 -0.545 0.000 1.045 93 V CA 0.023 62.111 62.300 -0.354 0.000 0.938 93 V CB 0.677 32.272 31.823 -0.379 0.000 0.986 93 V HN 0.647 nan 8.190 nan 0.000 0.467 94 Y N 4.174 124.343 120.300 -0.220 0.000 2.328 94 Y HA 0.574 5.130 4.550 0.009 0.000 0.337 94 Y C -0.305 175.539 175.900 -0.093 0.000 0.966 94 Y CA -0.559 57.497 58.100 -0.072 0.000 1.136 94 Y CB 1.242 39.715 38.460 0.021 0.000 1.170 94 Y HN 0.525 nan 8.280 nan 0.000 0.470 95 Y N 1.936 122.384 120.300 0.246 0.000 2.420 95 Y HA 0.536 5.092 4.550 0.010 0.000 0.334 95 Y C 0.263 176.043 175.900 -0.200 0.000 1.094 95 Y CA -1.127 57.026 58.100 0.087 0.000 1.126 95 Y CB 1.294 39.862 38.460 0.179 0.000 1.217 95 Y HN 0.679 nan 8.280 nan 0.000 0.462 96 c N 0.806 119.199 118.600 -0.344 0.000 2.376 96 c HA 0.989 5.564 4.570 0.010 0.000 0.335 96 c C -0.200 173.434 174.090 -0.761 0.000 1.229 96 c CA -0.835 54.937 56.329 -0.928 0.000 1.867 96 c CB 0.087 41.813 42.510 -1.308 0.000 2.319 96 c HN 0.960 nan 8.230 nan 0.000 0.515 97 A N 3.642 125.928 122.820 -0.891 0.000 2.381 97 A HA 0.722 5.048 4.320 0.010 0.000 0.299 97 A C -1.081 176.113 177.584 -0.650 0.000 1.049 97 A CA -0.450 50.965 52.037 -1.037 0.000 0.715 97 A CB 1.030 18.904 19.000 -1.876 0.000 1.222 97 A HN 1.297 nan 8.150 nan 0.000 0.428 98 L N 2.351 123.277 121.223 -0.495 0.000 2.289 98 L HA 0.734 5.080 4.340 0.010 0.000 0.285 98 L C -1.590 175.053 176.870 -0.380 0.000 1.049 98 L CA -0.489 54.213 54.840 -0.230 0.000 0.804 98 L CB 0.729 42.768 42.059 -0.033 0.000 1.195 98 L HN 0.703 nan 8.230 nan 0.000 0.428 99 Y N 4.435 124.735 120.300 -0.001 0.000 2.376 99 Y HA 0.425 4.981 4.550 0.010 0.000 0.340 99 Y C -1.106 174.815 175.900 0.034 0.000 0.965 99 Y CA -0.421 57.669 58.100 -0.016 0.000 1.078 99 Y CB 1.728 40.151 38.460 -0.062 0.000 1.193 99 Y HN 0.418 nan 8.280 nan 0.000 0.452 100 Y N 4.772 125.014 120.300 -0.097 0.000 2.422 100 Y HA 0.354 4.910 4.550 0.010 0.000 0.344 100 Y C -0.721 175.090 175.900 -0.150 0.000 1.097 100 Y CA -1.610 56.322 58.100 -0.280 0.000 1.307 100 Y CB -0.416 37.693 38.460 -0.585 0.000 1.102 100 Y HN 0.737 nan 8.280 nan 0.000 0.520 101 Y N 0.116 120.348 120.300 -0.114 0.000 2.817 101 Y HA -0.478 4.078 4.550 0.010 0.000 0.471 101 Y C 1.689 177.546 175.900 -0.071 0.000 1.142 101 Y CA 2.010 60.022 58.100 -0.147 0.000 2.725 101 Y CB -1.176 37.105 38.460 -0.298 0.000 1.169 101 Y HN 0.549 nan 8.280 nan 0.000 0.619 102 D N 1.041 121.500 120.400 0.099 0.000 2.325 102 D HA 0.336 4.981 4.640 0.010 0.000 0.225 102 D C 0.053 176.350 176.300 -0.005 0.000 1.096 102 D CA 0.926 54.948 54.000 0.037 0.000 0.844 102 D CB -0.710 40.100 40.800 0.016 0.000 0.925 102 D HN 0.500 nan 8.370 nan 0.000 0.513 103 V N -3.972 115.927 119.914 -0.026 0.000 2.914 103 V HA 0.859 4.985 4.120 0.010 0.000 0.314 103 V C -0.609 175.338 176.094 -0.245 0.000 1.084 103 V CA -0.899 61.309 62.300 -0.154 0.000 0.963 103 V CB 1.888 33.652 31.823 -0.099 0.000 1.025 103 V HN 0.052 nan 8.190 nan 0.000 0.432 104 S N 1.769 117.141 115.700 -0.548 0.000 2.536 104 S HA 0.841 5.317 4.470 0.010 0.000 0.271 104 S C -2.049 172.096 174.600 -0.759 0.000 1.134 104 S CA -0.404 57.474 58.200 -0.537 0.000 0.897 104 S CB 1.511 64.534 63.200 -0.294 0.000 1.094 104 S HN 0.831 nan 8.310 nan 0.000 0.473 105 Y N 1.673 121.901 120.300 -0.120 0.000 2.396 105 Y HA 0.553 5.109 4.550 0.010 0.000 0.332 105 Y C -1.032 174.853 175.900 -0.026 0.000 1.034 105 Y CA -0.733 57.357 58.100 -0.016 0.000 1.057 105 Y CB 1.031 39.469 38.460 -0.036 0.000 1.220 105 Y HN 0.641 nan 8.280 nan 0.000 0.440 106 W N 1.814 123.070 121.300 -0.073 0.000 2.496 106 W HA 0.688 5.354 4.660 0.009 0.000 0.327 106 W C 0.670 177.164 176.519 -0.041 0.000 1.086 106 W CA -0.856 56.423 57.345 -0.111 0.000 1.222 106 W CB 1.510 30.868 29.460 -0.170 0.000 1.304 106 W HN 0.701 nan 8.180 nan 0.000 0.547 107 G N 1.565 110.440 108.800 0.125 0.000 2.653 107 G HA2 0.144 4.110 3.960 0.010 0.000 0.265 107 G HA3 0.144 4.110 3.960 0.010 0.000 0.265 107 G C 0.629 175.683 174.900 0.257 0.000 1.237 107 G CA -0.369 44.799 45.100 0.114 0.000 0.946 107 G HN 0.534 nan 8.290 nan 0.000 0.522 108 Q N -0.255 119.655 119.800 0.182 0.000 2.451 108 Q HA 0.252 4.598 4.340 0.010 0.000 0.206 108 Q C 0.812 176.952 176.000 0.233 0.000 0.947 108 Q CA 0.871 56.794 55.803 0.201 0.000 0.937 108 Q CB -0.233 28.562 28.738 0.096 0.000 1.025 108 Q HN 1.793 nan 8.270 nan 0.000 0.511 109 G N 0.435 109.344 108.800 0.183 0.000 2.705 109 G HA2 -0.151 3.815 3.960 0.010 0.000 0.686 109 G HA3 -0.151 3.815 3.960 0.010 0.000 0.686 109 G C -0.919 173.937 174.900 -0.072 0.000 1.285 109 G CA -0.246 44.767 45.100 -0.145 0.000 0.800 109 G HN 0.193 nan 8.290 nan 0.000 0.611 110 T N 2.203 116.718 114.554 -0.065 0.000 2.815 110 T HA 0.540 4.895 4.350 0.010 0.000 0.289 110 T C 0.471 175.178 174.700 0.011 0.000 1.000 110 T CA -0.488 61.615 62.100 0.005 0.000 0.958 110 T CB 1.398 70.306 68.868 0.067 0.000 0.944 110 T HN 0.660 nan 8.240 nan 0.000 0.442 111 L N 4.642 125.853 121.223 -0.020 0.000 2.313 111 L HA 0.486 4.832 4.340 0.010 0.000 0.282 111 L C -0.648 176.239 176.870 0.028 0.000 1.092 111 L CA -0.408 54.423 54.840 -0.014 0.000 0.831 111 L CB 0.559 42.587 42.059 -0.051 0.000 1.159 111 L HN 0.375 nan 8.230 nan 0.000 0.442 112 V N 3.824 123.798 119.914 0.099 0.000 2.398 112 V HA 0.366 4.492 4.120 0.010 0.000 0.286 112 V C 0.065 176.206 176.094 0.079 0.000 1.026 112 V CA -0.449 61.907 62.300 0.094 0.000 0.868 112 V CB 1.807 33.722 31.823 0.154 0.000 0.982 112 V HN 0.733 nan 8.190 nan 0.000 0.443 113 T N 4.553 119.133 114.554 0.043 0.000 2.770 113 T HA 0.493 4.849 4.350 0.010 0.000 0.283 113 T C -0.335 174.424 174.700 0.099 0.000 0.988 113 T CA -0.351 61.787 62.100 0.064 0.000 0.957 113 T CB 1.478 70.341 68.868 -0.010 0.000 0.930 113 T HN 0.328 nan 8.240 nan 0.000 0.443 114 V N 3.447 123.437 119.914 0.126 0.000 2.350 114 V HA 0.764 4.890 4.120 0.010 0.000 0.276 114 V C 0.145 176.332 176.094 0.156 0.000 1.028 114 V CA -0.329 62.042 62.300 0.119 0.000 0.860 114 V CB 1.023 32.904 31.823 0.097 0.000 0.990 114 V HN 0.937 nan 8.190 nan 0.000 0.453 115 S N 2.741 118.540 115.700 0.165 0.000 2.565 115 S HA 0.325 4.801 4.470 0.010 0.000 0.274 115 S C 0.652 175.329 174.600 0.129 0.000 1.144 115 S CA 0.126 58.432 58.200 0.178 0.000 0.849 115 S CB 2.037 65.446 63.200 0.348 0.000 1.103 115 S HN 0.940 nan 8.310 nan 0.000 0.455 116 S N 2.029 117.769 115.700 0.066 0.000 2.558 116 S HA 0.450 4.925 4.470 0.010 0.000 0.217 116 S C 0.860 175.474 174.600 0.023 0.000 0.975 116 S CA 0.285 58.510 58.200 0.041 0.000 0.912 116 S CB -0.223 62.986 63.200 0.014 0.000 0.776 116 S HN 1.185 nan 8.310 nan 0.000 0.526 117 A N 2.323 125.136 122.820 -0.011 0.000 2.407 117 A HA 0.519 4.845 4.320 0.010 0.000 0.248 117 A C 0.389 178.024 177.584 0.085 0.000 1.082 117 A CA -0.403 51.575 52.037 -0.099 0.000 0.785 117 A CB 0.349 19.031 19.000 -0.530 0.000 1.020 117 A HN 0.279 nan 8.150 nan 0.000 0.489 118 K N 0.699 121.144 120.400 0.075 0.000 2.109 118 K HA 0.386 4.711 4.320 0.010 0.000 0.243 118 K C 0.061 176.822 176.600 0.269 0.000 1.006 118 K CA -0.281 56.096 56.287 0.151 0.000 0.917 118 K CB 0.581 33.134 32.500 0.089 0.000 1.081 118 K HN 0.675 nan 8.250 nan 0.000 0.468 119 T N 1.841 116.540 114.554 0.242 0.000 2.870 119 T HA 0.163 4.519 4.350 0.010 0.000 0.300 119 T C -0.190 174.663 174.700 0.256 0.000 0.989 119 T CA 0.287 62.556 62.100 0.282 0.000 1.139 119 T CB 0.197 69.174 68.868 0.182 0.000 0.920 119 T HN 0.318 nan 8.240 nan 0.000 0.537 120 T N 6.536 121.283 114.554 0.322 0.000 2.881 120 T HA 0.437 4.792 4.350 0.010 0.000 0.291 120 T C -2.552 172.266 174.700 0.196 0.000 0.990 120 T CA -1.247 60.986 62.100 0.222 0.000 0.976 120 T CB 1.793 70.771 68.868 0.184 0.000 0.970 120 T HN 0.333 nan 8.240 nan 0.000 0.438 121 P HA 0.314 nan 4.420 nan 0.000 0.274 121 P C -2.718 174.542 177.300 -0.067 0.000 1.237 121 P CA -1.760 61.348 63.100 0.014 0.000 0.793 121 P CB -0.212 31.534 31.700 0.077 0.000 0.977 122 P HA 0.089 nan 4.420 nan 0.000 0.274 122 P C -0.414 176.806 177.300 -0.134 0.000 1.231 122 P CA 0.032 63.072 63.100 -0.100 0.000 0.790 122 P CB 0.384 31.944 31.700 -0.234 0.000 0.951 123 S N 0.838 116.439 115.700 -0.165 0.000 2.452 123 S HA 0.296 4.772 4.470 0.010 0.000 0.284 123 S C 0.081 174.305 174.600 -0.627 0.000 1.171 123 S CA -0.548 57.421 58.200 -0.384 0.000 1.064 123 S CB 0.297 63.273 63.200 -0.373 0.000 0.967 123 S HN 0.181 nan 8.310 nan 0.000 0.484 124 V N 5.180 124.753 119.914 -0.568 0.000 2.347 124 V HA 0.391 4.517 4.120 0.010 0.000 0.280 124 V C -1.238 174.612 176.094 -0.407 0.000 1.021 124 V CA -0.646 61.404 62.300 -0.417 0.000 0.847 124 V CB 0.290 31.973 31.823 -0.232 0.000 0.990 124 V HN 0.742 nan 8.190 nan 0.000 0.444 125 Y N 6.321 126.629 120.300 0.013 0.000 2.341 125 Y HA 0.537 5.097 4.550 0.016 0.000 0.338 125 Y C -2.210 173.713 175.900 0.038 0.000 0.965 125 Y CA -3.423 54.693 58.100 0.027 0.000 1.108 125 Y CB 1.873 40.354 38.460 0.036 0.000 1.180 125 Y HN 0.423 nan 8.280 nan 0.000 0.458 126 P HA 0.237 nan 4.420 nan 0.000 0.279 126 P C -0.922 176.472 177.300 0.157 0.000 1.239 126 P CA -0.159 63.037 63.100 0.161 0.000 0.789 126 P CB 1.377 33.166 31.700 0.147 0.000 0.933 127 L N 2.492 123.801 121.223 0.143 0.000 2.301 127 L HA 0.602 4.948 4.340 0.010 0.000 0.278 127 L C 0.558 177.454 176.870 0.043 0.000 1.022 127 L CA -0.704 54.195 54.840 0.097 0.000 0.854 127 L CB 1.198 43.316 42.059 0.098 0.000 1.226 127 L HN 0.352 nan 8.230 nan 0.000 0.429 128 A N 4.673 127.527 122.820 0.057 0.000 2.306 128 A HA 0.894 5.219 4.320 0.010 0.000 0.330 128 A C -2.420 175.197 177.584 0.055 0.000 1.146 128 A CA -1.615 50.448 52.037 0.044 0.000 0.827 128 A CB 0.532 19.653 19.000 0.202 0.000 1.178 128 A HN 0.394 nan 8.150 nan 0.000 0.490 129 P HA 0.161 nan 4.420 nan 0.000 0.267 129 P C 0.915 178.267 177.300 0.087 0.000 1.201 129 P CA 0.530 63.669 63.100 0.067 0.000 0.775 129 P CB 0.553 32.311 31.700 0.097 0.000 0.854 130 G N 0.532 109.368 108.800 0.059 0.000 3.078 130 G HA2 0.141 4.107 3.960 0.010 0.000 0.163 130 G HA3 0.141 4.107 3.960 0.010 0.000 0.163 130 G C 1.689 176.622 174.900 0.055 0.000 1.894 130 G CA 0.826 45.956 45.100 0.051 0.000 0.951 130 G HN 0.529 nan 8.290 nan 0.000 0.446 131 S N -0.752 114.972 115.700 0.041 0.000 2.355 131 S HA 0.510 4.986 4.470 0.010 0.000 0.222 131 S C 1.065 175.691 174.600 0.043 0.000 1.031 131 S CA 2.424 60.646 58.200 0.037 0.000 0.993 131 S CB -0.247 62.968 63.200 0.026 0.000 0.859 131 S HN 1.916 nan 8.310 nan 0.000 0.453 132 A N -2.863 119.984 122.820 0.045 0.000 2.429 132 A HA 0.780 5.106 4.320 0.010 0.000 0.295 132 A C 0.116 177.726 177.584 0.043 0.000 1.032 132 A CA 0.223 52.290 52.037 0.050 0.000 0.572 132 A CB -0.621 18.403 19.000 0.039 0.000 1.487 132 A HN 1.716 nan 8.150 nan 0.000 0.632 133 A N -1.978 120.867 122.820 0.042 0.000 2.942 133 A HA 0.559 4.884 4.320 0.010 0.000 0.188 133 A C 0.251 177.854 177.584 0.032 0.000 1.448 133 A CA 1.840 53.897 52.037 0.033 0.000 1.639 133 A CB -0.864 18.156 19.000 0.033 0.000 1.513 133 A HN 2.655 nan 8.150 nan 0.000 0.640 134 Q N 0.468 120.292 119.800 0.041 0.000 2.486 134 Q HA 0.019 4.365 4.340 0.010 0.000 0.277 134 Q C -0.195 175.822 176.000 0.030 0.000 1.324 134 Q CA 1.385 57.211 55.803 0.038 0.000 0.738 134 Q CB -1.260 27.496 28.738 0.031 0.000 0.849 134 Q HN 1.933 nan 8.270 nan 0.000 0.311 135 T N -0.985 113.588 114.554 0.031 0.000 2.626 135 T HA 0.689 5.045 4.350 0.010 0.000 0.279 135 T C 1.002 175.718 174.700 0.026 0.000 0.983 135 T CA 0.113 62.227 62.100 0.024 0.000 1.059 135 T CB 0.788 69.665 68.868 0.016 0.000 1.396 135 T HN 0.925 nan 8.240 nan 0.000 0.519 136 S N -0.103 115.609 115.700 0.020 0.000 2.428 136 S HA 0.186 4.661 4.470 0.010 0.000 0.230 136 S C 0.917 175.531 174.600 0.023 0.000 1.014 136 S CA 0.258 58.470 58.200 0.020 0.000 0.957 136 S CB -0.517 62.691 63.200 0.014 0.000 0.784 136 S HN 0.605 nan 8.310 nan 0.000 0.499 137 M N 1.246 120.857 119.600 0.018 0.000 2.664 137 M HA 0.642 5.128 4.480 0.010 0.000 0.314 137 M C -0.777 175.532 176.300 0.015 0.000 1.200 137 M CA -0.971 54.336 55.300 0.011 0.000 0.916 137 M CB 1.713 34.309 32.600 -0.006 0.000 1.717 137 M HN 0.052 nan 8.290 nan 0.000 0.470 138 V N 1.017 120.932 119.914 0.002 0.000 2.709 138 V HA 0.663 4.789 4.120 0.010 0.000 0.308 138 V C -0.892 175.136 176.094 -0.109 0.000 1.062 138 V CA -0.156 62.134 62.300 -0.017 0.000 0.901 138 V CB 2.378 34.238 31.823 0.061 0.000 1.003 138 V HN 0.953 nan 8.190 nan 0.000 0.425 139 T N 7.910 122.390 114.554 -0.123 0.000 2.794 139 T HA 0.673 5.029 4.350 0.010 0.000 0.280 139 T C -0.462 174.094 174.700 -0.240 0.000 0.987 139 T CA -0.184 61.816 62.100 -0.167 0.000 0.993 139 T CB 0.951 69.769 68.868 -0.084 0.000 0.939 139 T HN 0.544 nan 8.240 nan 0.000 0.449 140 L N 1.627 122.647 121.223 -0.340 0.000 2.279 140 L HA 0.965 5.311 4.340 0.010 0.000 0.262 140 L C 0.579 177.335 176.870 -0.189 0.000 1.019 140 L CA -1.050 53.580 54.840 -0.350 0.000 0.823 140 L CB 2.151 43.871 42.059 -0.566 0.000 1.358 140 L HN 0.786 nan 8.230 nan 0.000 0.432 141 G N -0.945 107.878 108.800 0.038 0.000 2.682 141 G HA2 0.543 4.508 3.960 0.010 0.000 0.290 141 G HA3 0.543 4.508 3.960 0.010 0.000 0.290 141 G C -2.279 172.873 174.900 0.420 0.000 1.425 141 G CA -0.401 44.855 45.100 0.260 0.000 0.807 141 G HN 0.637 nan 8.290 nan 0.000 0.482 142 c N 0.658 119.494 118.600 0.392 0.000 2.446 142 c HA 0.724 5.300 4.570 0.010 0.000 0.329 142 c C -1.005 173.184 174.090 0.165 0.000 1.166 142 c CA -0.734 55.714 56.329 0.198 0.000 1.341 142 c CB 0.148 42.653 42.510 -0.009 0.000 1.970 142 c HN 0.834 nan 8.230 nan 0.000 0.452 143 L N 6.960 128.272 121.223 0.148 0.000 2.296 143 L HA 0.763 5.109 4.340 0.010 0.000 0.286 143 L C -0.716 176.202 176.870 0.081 0.000 1.023 143 L CA 0.092 55.026 54.840 0.158 0.000 0.812 143 L CB 1.627 43.824 42.059 0.230 0.000 1.223 143 L HN 0.515 nan 8.230 nan 0.000 0.421 144 V N 5.758 125.723 119.914 0.084 0.000 2.284 144 V HA 0.435 4.561 4.120 0.010 0.000 0.274 144 V C -0.135 176.057 176.094 0.163 0.000 1.023 144 V CA -0.650 61.669 62.300 0.031 0.000 0.808 144 V CB 0.838 32.656 31.823 -0.008 0.000 1.035 144 V HN 0.761 nan 8.190 nan 0.000 0.445 145 K N 2.894 123.353 120.400 0.098 0.000 2.270 145 K HA 0.654 4.980 4.320 0.010 0.000 0.255 145 K C 0.689 177.376 176.600 0.144 0.000 0.936 145 K CA 0.191 56.569 56.287 0.151 0.000 0.809 145 K CB 1.644 34.252 32.500 0.180 0.000 1.131 145 K HN 0.853 nan 8.250 nan 0.000 0.427 146 G N 3.358 112.227 108.800 0.116 0.000 2.289 146 G HA2 -0.264 3.702 3.960 0.010 0.000 0.280 146 G HA3 -0.264 3.702 3.960 0.010 0.000 0.280 146 G C -0.810 174.157 174.900 0.112 0.000 1.089 146 G CA 0.775 45.917 45.100 0.070 0.000 0.939 146 G HN 0.643 nan 8.290 nan 0.000 0.499 147 Y N -1.971 118.366 120.300 0.062 0.000 2.567 147 Y HA 0.895 5.450 4.550 0.008 0.000 0.333 147 Y C -0.482 175.589 175.900 0.285 0.000 1.106 147 Y CA -3.103 55.009 58.100 0.019 0.000 1.157 147 Y CB 1.565 39.855 38.460 -0.283 0.000 1.277 147 Y HN 0.467 nan 8.280 nan 0.000 0.490 148 F N 2.997 123.105 119.950 0.263 0.000 2.654 148 F HA 0.592 5.124 4.527 0.009 0.000 0.314 148 F C -3.003 173.050 175.800 0.421 0.000 1.116 148 F CA -2.123 56.071 58.000 0.323 0.000 1.017 148 F CB 2.258 41.364 39.000 0.176 0.000 1.285 148 F HN 0.455 nan 8.300 nan 0.000 0.448 149 P HA 0.217 nan 4.420 nan 0.000 0.297 149 P C -0.873 176.371 177.300 -0.093 0.000 1.307 149 P CA -0.241 62.372 63.100 -0.812 0.000 0.773 149 P CB 0.992 32.238 31.700 -0.757 0.000 1.265 150 E N 0.304 120.315 120.200 -0.316 0.000 2.409 150 E HA 0.153 4.509 4.350 0.010 0.000 0.257 150 E C -1.804 174.729 176.600 -0.112 0.000 1.150 150 E CA -0.911 55.373 56.400 -0.193 0.000 0.942 150 E CB -0.401 29.038 29.700 -0.434 0.000 0.979 150 E HN 0.425 nan 8.360 nan 0.000 0.447 151 P HA 0.218 nan 4.420 nan 0.000 0.283 151 P C -0.714 176.575 177.300 -0.018 0.000 1.278 151 P CA -0.517 62.556 63.100 -0.044 0.000 0.834 151 P CB 1.199 32.862 31.700 -0.061 0.000 1.150 152 V N -2.807 117.045 119.914 -0.103 0.000 2.864 152 V HA 0.885 5.011 4.120 0.010 0.000 0.314 152 V C -0.340 175.683 176.094 -0.119 0.000 1.073 152 V CA -0.723 61.465 62.300 -0.186 0.000 0.956 152 V CB 1.328 32.870 31.823 -0.468 0.000 1.023 152 V HN 0.769 nan 8.190 nan 0.000 0.435 153 T N 0.237 114.724 114.554 -0.111 0.000 2.841 153 T HA 0.813 5.168 4.350 0.010 0.000 0.283 153 T C -0.721 173.913 174.700 -0.109 0.000 1.000 153 T CA -0.687 61.362 62.100 -0.085 0.000 0.977 153 T CB 1.501 70.330 68.868 -0.064 0.000 0.979 153 T HN 0.926 nan 8.240 nan 0.000 0.446 154 V N 3.243 123.100 119.914 -0.096 0.000 2.495 154 V HA 0.806 4.931 4.120 0.010 0.000 0.298 154 V C 0.511 176.530 176.094 -0.126 0.000 1.031 154 V CA -0.657 61.553 62.300 -0.151 0.000 0.871 154 V CB 1.672 33.416 31.823 -0.132 0.000 0.988 154 V HN 1.302 nan 8.190 nan 0.000 0.432 155 T N 0.004 114.436 114.554 -0.203 0.000 2.907 155 T HA 0.745 5.101 4.350 0.010 0.000 0.290 155 T C -1.459 173.071 174.700 -0.283 0.000 1.066 155 T CA -0.738 61.292 62.100 -0.117 0.000 1.012 155 T CB 1.924 70.763 68.868 -0.049 0.000 1.184 155 T HN 0.463 nan 8.240 nan 0.000 0.522 156 W N 0.609 121.892 121.300 -0.028 0.000 2.656 156 W HA 0.534 5.198 4.660 0.006 0.000 0.327 156 W C -0.081 176.429 176.519 -0.015 0.000 1.041 156 W CA -0.459 56.872 57.345 -0.023 0.000 1.229 156 W CB 1.081 30.520 29.460 -0.033 0.000 1.397 156 W HN 0.801 nan 8.180 nan 0.000 0.479 157 N N 1.816 120.643 118.700 0.211 0.000 2.707 157 N HA -0.246 4.500 4.740 0.010 0.000 0.253 157 N C 0.213 175.766 175.510 0.073 0.000 0.998 157 N CA 1.715 54.841 53.050 0.127 0.000 0.751 157 N CB -1.568 37.003 38.487 0.140 0.000 0.920 157 N HN 0.522 nan 8.380 nan 0.000 0.539 158 S N -2.785 112.937 115.700 0.035 0.000 3.533 158 S HA -0.149 4.327 4.470 0.010 0.000 0.347 158 S C 1.380 175.993 174.600 0.022 0.000 1.101 158 S CA 1.834 60.041 58.200 0.011 0.000 1.009 158 S CB -1.503 61.700 63.200 0.006 0.000 0.916 158 S HN 1.537 nan 8.310 nan 0.000 0.496 159 G N -0.942 107.885 108.800 0.044 0.000 2.213 159 G HA2 -0.299 3.667 3.960 0.010 0.000 0.226 159 G HA3 -0.299 3.667 3.960 0.010 0.000 0.226 159 G C 0.764 175.691 174.900 0.046 0.000 0.992 159 G CA 0.534 45.659 45.100 0.042 0.000 0.632 159 G HN 0.816 nan 8.290 nan 0.000 0.511 160 S N -0.154 115.579 115.700 0.054 0.000 2.481 160 S HA 0.296 4.772 4.470 0.010 0.000 0.231 160 S C 0.915 175.542 174.600 0.045 0.000 0.996 160 S CA 0.515 58.742 58.200 0.044 0.000 0.942 160 S CB 0.003 63.230 63.200 0.045 0.000 0.768 160 S HN 0.480 nan 8.310 nan 0.000 0.520 161 L N 1.270 122.537 121.223 0.073 0.000 2.313 161 L HA 0.438 4.784 4.340 0.010 0.000 0.283 161 L C 0.712 177.607 176.870 0.042 0.000 1.013 161 L CA -0.323 54.542 54.840 0.043 0.000 0.816 161 L CB 1.858 43.944 42.059 0.045 0.000 1.236 161 L HN 0.183 nan 8.230 nan 0.000 0.419 162 S N -1.281 114.409 115.700 -0.017 0.000 3.364 162 S HA -0.078 4.398 4.470 0.010 0.000 0.257 162 S C 1.550 176.097 174.600 -0.089 0.000 1.098 162 S CA 0.386 58.569 58.200 -0.028 0.000 0.888 162 S CB -0.080 63.114 63.200 -0.010 0.000 0.925 162 S HN 0.548 nan 8.310 nan 0.000 0.442 163 S N 2.130 117.777 115.700 -0.088 0.000 2.399 163 S HA 0.128 4.604 4.470 0.010 0.000 0.231 163 S C 1.768 176.264 174.600 -0.173 0.000 1.022 163 S CA 1.220 59.355 58.200 -0.109 0.000 0.983 163 S CB -1.199 61.956 63.200 -0.074 0.000 0.803 163 S HN 0.854 nan 8.310 nan 0.000 0.480 164 G N 0.714 109.400 108.800 -0.191 0.000 3.233 164 G HA2 0.442 4.408 3.960 0.010 0.000 0.227 164 G HA3 0.442 4.408 3.960 0.010 0.000 0.227 164 G C -0.018 174.666 174.900 -0.360 0.000 1.175 164 G CA -0.242 44.712 45.100 -0.243 0.000 0.781 164 G HN 0.402 nan 8.290 nan 0.000 0.542 165 V N 1.548 121.234 119.914 -0.380 0.000 2.481 165 V HA 0.384 4.510 4.120 0.010 0.000 0.286 165 V C -0.561 175.236 176.094 -0.495 0.000 1.042 165 V CA -0.819 61.269 62.300 -0.354 0.000 0.928 165 V CB 1.356 33.096 31.823 -0.138 0.000 0.986 165 V HN 0.301 nan 8.190 nan 0.000 0.462 166 H N 2.122 121.106 119.070 -0.142 0.000 2.800 166 H HA 0.402 4.964 4.556 0.009 0.000 0.322 166 H C -0.595 174.536 175.328 -0.329 0.000 0.979 166 H CA -0.383 55.480 56.048 -0.309 0.000 1.277 166 H CB 1.963 31.470 29.762 -0.424 0.000 1.484 166 H HN 0.549 nan 8.280 nan 0.000 0.512 167 T N 4.845 119.288 114.554 -0.185 0.000 2.758 167 T HA 0.339 4.695 4.350 0.010 0.000 0.285 167 T C 0.149 174.742 174.700 -0.178 0.000 0.981 167 T CA -0.487 61.580 62.100 -0.054 0.000 0.965 167 T CB 0.325 69.225 68.868 0.052 0.000 0.927 167 T HN 0.175 nan 8.240 nan 0.000 0.448 168 F N 3.353 123.378 119.950 0.124 0.000 2.379 168 F HA 0.437 4.969 4.527 0.010 0.000 0.332 168 F C -1.756 174.103 175.800 0.098 0.000 1.096 168 F CA -2.557 55.504 58.000 0.101 0.000 1.105 168 F CB 0.262 39.316 39.000 0.091 0.000 1.189 168 F HN 0.327 nan 8.300 nan 0.000 0.515 169 P HA 0.106 nan 4.420 nan 0.000 0.265 169 P C -0.807 176.621 177.300 0.215 0.000 1.193 169 P CA -0.207 63.007 63.100 0.190 0.000 0.765 169 P CB 0.356 32.153 31.700 0.162 0.000 0.823 170 A N 3.073 126.013 122.820 0.201 0.000 2.445 170 A HA 0.354 4.680 4.320 0.010 0.000 0.242 170 A C -0.125 177.619 177.584 0.266 0.000 1.075 170 A CA 0.025 52.212 52.037 0.249 0.000 0.777 170 A CB 0.067 19.211 19.000 0.239 0.000 1.013 170 A HN 0.389 nan 8.150 nan 0.000 0.493 171 V N 2.632 122.696 119.914 0.250 0.000 2.604 171 V HA 0.379 4.505 4.120 0.010 0.000 0.305 171 V C -0.539 175.599 176.094 0.074 0.000 1.043 171 V CA -0.601 61.798 62.300 0.165 0.000 0.888 171 V CB 1.554 33.429 31.823 0.087 0.000 0.995 171 V HN 0.822 nan 8.190 nan 0.000 0.429 172 L N 4.834 126.019 121.223 -0.062 0.000 2.264 172 L HA 0.555 4.901 4.340 0.010 0.000 0.289 172 L C -0.269 176.481 176.870 -0.201 0.000 1.044 172 L CA 0.582 55.199 54.840 -0.371 0.000 0.807 172 L CB 0.959 42.741 42.059 -0.461 0.000 1.192 172 L HN 0.740 nan 8.230 nan 0.000 0.425 173 Q N 3.617 123.295 119.800 -0.203 0.000 2.274 173 Q HA 0.380 4.725 4.340 0.010 0.000 0.268 173 Q C -0.240 175.679 176.000 -0.135 0.000 1.015 173 Q CA -0.647 55.080 55.803 -0.126 0.000 0.775 173 Q CB 1.820 30.513 28.738 -0.076 0.000 1.256 173 Q HN 0.717 nan 8.270 nan 0.000 0.442 174 S N 2.798 118.427 115.700 -0.118 0.000 3.631 174 S HA -0.182 4.294 4.470 0.010 0.000 0.366 174 S C -0.097 174.410 174.600 -0.154 0.000 0.993 174 S CA 1.170 59.303 58.200 -0.112 0.000 1.167 174 S CB -1.171 61.981 63.200 -0.081 0.000 0.909 174 S HN 1.001 nan 8.310 nan 0.000 0.478 175 D N -1.777 118.499 120.400 -0.207 0.000 3.079 175 D HA -0.197 4.449 4.640 0.010 0.000 0.214 175 D C -0.093 176.018 176.300 -0.315 0.000 1.145 175 D CA 1.480 55.302 54.000 -0.296 0.000 0.958 175 D CB -1.128 39.494 40.800 -0.296 0.000 1.117 175 D HN 0.593 nan 8.370 nan 0.000 0.416 176 L N -0.288 120.789 121.223 -0.243 0.000 2.388 176 L HA 0.484 4.830 4.340 0.010 0.000 0.264 176 L C -0.242 176.440 176.870 -0.312 0.000 0.998 176 L CA -1.057 53.682 54.840 -0.168 0.000 0.817 176 L CB 1.522 43.530 42.059 -0.084 0.000 1.338 176 L HN -0.218 nan 8.230 nan 0.000 0.414 177 Y N 0.085 120.196 120.300 -0.316 0.000 2.335 177 Y HA 0.525 5.080 4.550 0.009 0.000 0.323 177 Y C 0.367 175.991 175.900 -0.459 0.000 1.224 177 Y CA -0.191 57.607 58.100 -0.502 0.000 1.241 177 Y CB 1.992 39.869 38.460 -0.971 0.000 1.235 177 Y HN 0.381 nan 8.280 nan 0.000 0.492 178 T N 4.408 118.968 114.554 0.009 0.000 2.912 178 T HA 0.654 5.010 4.350 0.010 0.000 0.299 178 T C -1.420 173.421 174.700 0.235 0.000 1.052 178 T CA -0.693 61.492 62.100 0.143 0.000 0.996 178 T CB 1.169 70.095 68.868 0.096 0.000 1.070 178 T HN 0.471 nan 8.240 nan 0.000 0.465 179 L N -0.205 121.199 121.223 0.302 0.000 2.403 179 L HA 1.032 5.378 4.340 0.010 0.000 0.253 179 L C -0.697 176.304 176.870 0.218 0.000 1.045 179 L CA -0.713 54.283 54.840 0.259 0.000 0.845 179 L CB 1.718 43.947 42.059 0.285 0.000 1.447 179 L HN 0.512 nan 8.230 nan 0.000 0.411 180 S N -0.262 115.589 115.700 0.251 0.000 2.599 180 S HA 0.855 5.331 4.470 0.010 0.000 0.287 180 S C -1.165 173.686 174.600 0.419 0.000 1.105 180 S CA -0.596 57.763 58.200 0.265 0.000 0.899 180 S CB 1.771 65.074 63.200 0.172 0.000 1.100 180 S HN 0.915 nan 8.310 nan 0.000 0.482 181 S N 1.262 117.203 115.700 0.401 0.000 2.547 181 S HA 0.752 5.228 4.470 0.010 0.000 0.281 181 S C -0.943 173.966 174.600 0.516 0.000 1.118 181 S CA -0.546 57.942 58.200 0.479 0.000 0.947 181 S CB 1.109 64.582 63.200 0.456 0.000 1.053 181 S HN 0.836 nan 8.310 nan 0.000 0.482 182 S N 2.568 118.498 115.700 0.384 0.000 2.566 182 S HA 0.862 5.338 4.470 0.010 0.000 0.298 182 S C -0.984 173.478 174.600 -0.230 0.000 1.083 182 S CA -0.711 57.570 58.200 0.135 0.000 0.978 182 S CB 1.611 64.938 63.200 0.211 0.000 1.073 182 S HN 0.950 nan 8.310 nan 0.000 0.491 183 V N 1.748 121.306 119.914 -0.594 0.000 2.760 183 V HA 0.719 4.845 4.120 0.010 0.000 0.309 183 V C -1.050 174.759 176.094 -0.475 0.000 1.077 183 V CA -0.143 61.699 62.300 -0.764 0.000 0.910 183 V CB 2.288 33.203 31.823 -1.513 0.000 1.008 183 V HN 1.149 nan 8.190 nan 0.000 0.424 184 T N 6.083 120.447 114.554 -0.316 0.000 2.792 184 T HA 0.711 5.067 4.350 0.010 0.000 0.280 184 T C -0.568 174.027 174.700 -0.174 0.000 0.990 184 T CA -0.328 61.651 62.100 -0.201 0.000 0.960 184 T CB 1.337 70.143 68.868 -0.104 0.000 0.939 184 T HN 1.115 nan 8.240 nan 0.000 0.439 185 V N 1.219 121.052 119.914 -0.136 0.000 3.078 185 V HA 0.803 4.929 4.120 0.010 0.000 0.311 185 V C -3.156 172.929 176.094 -0.015 0.000 1.138 185 V CA -3.421 58.833 62.300 -0.075 0.000 1.007 185 V CB 1.815 33.599 31.823 -0.066 0.000 1.045 185 V HN 0.471 nan 8.190 nan 0.000 0.432 186 P HA 0.240 nan 4.420 nan 0.000 0.265 186 P C 0.811 178.154 177.300 0.072 0.000 1.193 186 P CA 0.318 63.437 63.100 0.031 0.000 0.765 186 P CB 0.865 32.581 31.700 0.027 0.000 0.823 187 S N 1.386 117.131 115.700 0.075 0.000 2.419 187 S HA -0.142 4.334 4.470 0.010 0.000 0.235 187 S C 1.657 176.314 174.600 0.095 0.000 1.019 187 S CA 1.790 60.056 58.200 0.110 0.000 0.982 187 S CB -0.718 62.531 63.200 0.082 0.000 0.789 187 S HN 0.647 nan 8.310 nan 0.000 0.490 188 S N 0.942 116.679 115.700 0.062 0.000 2.522 188 S HA -0.049 4.427 4.470 0.010 0.000 0.227 188 S C 1.736 176.366 174.600 0.051 0.000 0.986 188 S CA 1.020 59.246 58.200 0.042 0.000 0.929 188 S CB -0.571 62.646 63.200 0.027 0.000 0.769 188 S HN 0.712 nan 8.310 nan 0.000 0.529 189 T N -3.779 110.827 114.554 0.086 0.000 3.014 189 T HA 0.221 4.577 4.350 0.010 0.000 0.250 189 T C -0.202 174.606 174.700 0.181 0.000 1.060 189 T CA -0.513 61.649 62.100 0.103 0.000 1.040 189 T CB -0.247 68.676 68.868 0.092 0.000 0.971 189 T HN 0.561 nan 8.240 nan 0.000 0.497 190 W N 2.432 123.733 121.300 0.001 0.000 2.957 190 W HA 0.544 5.205 4.660 0.002 0.000 0.336 190 W C -2.531 173.993 176.519 0.009 0.000 1.087 190 W CA -2.229 55.120 57.345 0.008 0.000 1.235 190 W CB 2.185 31.648 29.460 0.006 0.000 1.399 190 W HN -0.224 nan 8.180 nan 0.000 0.480 191 P HA -0.044 nan 4.420 nan 0.000 0.249 191 P C 1.267 178.300 177.300 -0.445 0.000 1.229 191 P CA 1.047 63.408 63.100 -1.233 0.000 0.788 191 P CB 0.240 31.172 31.700 -1.279 0.000 1.072 192 S N -1.078 114.488 115.700 -0.222 0.000 2.387 192 S HA -0.141 4.335 4.470 0.010 0.000 0.230 192 S C 1.125 175.696 174.600 -0.050 0.000 1.035 192 S CA 0.823 58.959 58.200 -0.106 0.000 1.014 192 S CB -0.659 62.510 63.200 -0.053 0.000 0.836 192 S HN 0.154 nan 8.310 nan 0.000 0.466 193 Q N 0.830 120.631 119.800 0.003 0.000 2.351 193 Q HA 0.564 4.910 4.340 0.010 0.000 0.273 193 Q C -0.790 175.286 176.000 0.127 0.000 1.077 193 Q CA -0.479 55.358 55.803 0.057 0.000 0.843 193 Q CB 1.866 30.651 28.738 0.077 0.000 1.367 193 Q HN 0.276 nan 8.270 nan 0.000 0.449 194 S N 0.376 116.156 115.700 0.133 0.000 2.565 194 S HA 0.400 4.876 4.470 0.010 0.000 0.276 194 S C -0.129 174.629 174.600 0.263 0.000 1.326 194 S CA -0.539 57.777 58.200 0.194 0.000 1.045 194 S CB 0.600 63.878 63.200 0.130 0.000 0.918 194 S HN 0.315 nan 8.310 nan 0.000 0.505 195 V N 3.236 123.363 119.914 0.354 0.000 2.531 195 V HA 0.561 4.687 4.120 0.010 0.000 0.301 195 V C -0.234 176.044 176.094 0.306 0.000 1.034 195 V CA -0.557 61.925 62.300 0.303 0.000 0.865 195 V CB 2.065 34.003 31.823 0.192 0.000 0.995 195 V HN 0.933 nan 8.190 nan 0.000 0.424 196 T N 3.219 117.945 114.554 0.287 0.000 2.921 196 T HA 0.377 4.733 4.350 0.010 0.000 0.297 196 T C -0.326 174.348 174.700 -0.043 0.000 1.013 196 T CA -0.465 61.716 62.100 0.134 0.000 0.990 196 T CB 1.332 70.241 68.868 0.067 0.000 1.023 196 T HN 0.988 nan 8.240 nan 0.000 0.447 197 c N 2.979 121.331 118.600 -0.413 0.000 2.401 197 c HA 0.755 5.331 4.570 0.010 0.000 0.365 197 c C -0.075 173.720 174.090 -0.492 0.000 1.250 197 c CA -0.992 54.752 56.329 -0.974 0.000 2.131 197 c CB -0.990 40.617 42.510 -1.505 0.000 2.445 197 c HN 0.910 nan 8.230 nan 0.000 0.550 198 N N 1.715 120.142 118.700 -0.455 0.000 2.443 198 N HA 0.601 5.347 4.740 0.010 0.000 0.269 198 N C -1.328 174.027 175.510 -0.259 0.000 0.985 198 N CA -0.533 52.359 53.050 -0.263 0.000 0.921 198 N CB 1.941 40.323 38.487 -0.176 0.000 1.195 198 N HN 0.628 nan 8.380 nan 0.000 0.492 199 V N 1.313 121.101 119.914 -0.210 0.000 2.407 199 V HA 0.727 4.853 4.120 0.010 0.000 0.291 199 V C -0.322 175.685 176.094 -0.145 0.000 1.018 199 V CA -0.821 61.361 62.300 -0.196 0.000 0.842 199 V CB 1.175 32.868 31.823 -0.216 0.000 0.996 199 V HN 0.794 nan 8.190 nan 0.000 0.426 200 A N 3.437 126.181 122.820 -0.126 0.000 2.304 200 A HA 0.680 5.006 4.320 0.010 0.000 0.323 200 A C -0.424 177.126 177.584 -0.057 0.000 1.195 200 A CA -0.435 51.552 52.037 -0.084 0.000 0.826 200 A CB 0.478 19.430 19.000 -0.078 0.000 1.184 200 A HN 0.977 nan 8.150 nan 0.000 0.496 201 H N 4.709 123.685 119.070 -0.156 0.000 2.791 201 H HA 0.283 4.845 4.556 0.011 0.000 0.272 201 H C -2.280 172.988 175.328 -0.100 0.000 1.188 201 H CA -1.920 54.029 56.048 -0.164 0.000 1.436 201 H CB 1.661 31.316 29.762 -0.178 0.000 1.467 201 H HN 0.392 nan 8.280 nan 0.000 0.500 202 P HA -0.136 nan 4.420 nan 0.000 0.218 202 P C 1.374 178.491 177.300 -0.304 0.000 1.148 202 P CA 1.522 64.486 63.100 -0.226 0.000 0.822 202 P CB 0.190 31.790 31.700 -0.166 0.000 0.784 203 A N -0.002 122.487 122.820 -0.551 0.000 2.019 203 A HA -0.146 4.180 4.320 0.010 0.000 0.219 203 A C 2.090 179.522 177.584 -0.253 0.000 1.164 203 A CA 2.131 53.920 52.037 -0.414 0.000 0.644 203 A CB -1.243 17.481 19.000 -0.459 0.000 0.805 203 A HN 0.368 nan 8.150 nan 0.000 0.449 204 S N -2.384 113.161 115.700 -0.259 0.000 2.554 204 S HA 0.281 4.757 4.470 0.010 0.000 0.226 204 S C 0.597 175.187 174.600 -0.017 0.000 0.980 204 S CA 0.673 58.869 58.200 -0.007 0.000 0.939 204 S CB -0.149 63.174 63.200 0.204 0.000 0.832 204 S HN 0.689 nan 8.310 nan 0.000 0.486 205 S N 1.597 117.255 115.700 -0.069 0.000 3.533 205 S HA -0.147 4.329 4.470 0.010 0.000 0.347 205 S C 0.406 174.991 174.600 -0.026 0.000 1.101 205 S CA 1.070 59.241 58.200 -0.049 0.000 1.009 205 S CB -2.553 60.626 63.200 -0.034 0.000 0.916 205 S HN 1.078 nan 8.310 nan 0.000 0.496 206 T N -0.789 113.759 114.554 -0.010 0.000 2.867 206 T HA 0.678 5.034 4.350 0.010 0.000 0.282 206 T C -0.574 174.111 174.700 -0.025 0.000 1.000 206 T CA -0.826 61.272 62.100 -0.004 0.000 1.042 206 T CB 1.795 70.675 68.868 0.021 0.000 0.973 206 T HN 0.229 nan 8.240 nan 0.000 0.465 207 K N 2.300 122.678 120.400 -0.037 0.000 2.616 207 K HA 0.518 4.844 4.320 0.010 0.000 0.241 207 K C -1.347 175.217 176.600 -0.060 0.000 0.961 207 K CA -0.688 55.566 56.287 -0.054 0.000 0.942 207 K CB 2.042 34.512 32.500 -0.050 0.000 1.153 207 K HN 0.433 nan 8.250 nan 0.000 0.452 208 V N 2.501 122.367 119.914 -0.080 0.000 2.472 208 V HA 0.280 4.406 4.120 0.010 0.000 0.290 208 V C -0.380 175.653 176.094 -0.102 0.000 1.037 208 V CA -0.684 61.566 62.300 -0.083 0.000 0.908 208 V CB 1.667 33.432 31.823 -0.097 0.000 0.985 208 V HN 0.616 nan 8.190 nan 0.000 0.454 209 D N 4.125 124.477 120.400 -0.079 0.000 2.278 209 D HA 0.483 5.129 4.640 0.010 0.000 0.245 209 D C -0.460 175.801 176.300 -0.063 0.000 1.052 209 D CA -0.536 53.414 54.000 -0.082 0.000 0.834 209 D CB 1.930 42.700 40.800 -0.050 0.000 1.194 209 D HN 0.279 nan 8.370 nan 0.000 0.481 210 K N 1.818 122.171 120.400 -0.079 0.000 2.535 210 K HA 0.229 4.555 4.320 0.010 0.000 0.253 210 K C -0.170 176.440 176.600 0.016 0.000 0.953 210 K CA -0.647 55.624 56.287 -0.027 0.000 0.863 210 K CB 2.678 35.157 32.500 -0.035 0.000 1.111 210 K HN 0.288 nan 8.250 nan 0.000 0.431 211 K N 3.610 124.048 120.400 0.065 0.000 2.350 211 K HA 0.160 4.486 4.320 0.010 0.000 0.279 211 K C -0.051 176.657 176.600 0.179 0.000 1.027 211 K CA -0.428 55.936 56.287 0.128 0.000 0.969 211 K CB 0.522 33.095 32.500 0.121 0.000 0.954 211 K HN 0.365 nan 8.250 nan 0.000 0.474 212 I N 4.347 125.073 120.570 0.260 0.000 2.312 212 I HA 0.117 4.292 4.170 0.010 0.000 0.291 212 I C 0.028 176.442 176.117 0.495 0.000 1.031 212 I CA -0.141 61.339 61.300 0.300 0.000 1.293 212 I CB 0.572 38.671 38.000 0.164 0.000 1.403 212 I HN 0.576 nan 8.210 nan 0.000 0.484 213 T N 7.759 122.543 114.554 0.383 0.000 2.823 213 T HA 0.438 4.794 4.350 0.010 0.000 0.279 213 T C -2.337 172.582 174.700 0.365 0.000 0.998 213 T CA -1.349 60.944 62.100 0.322 0.000 0.994 213 T CB 1.649 70.617 68.868 0.167 0.000 0.960 213 T HN 0.298 nan 8.240 nan 0.000 0.448 214 P HA 0.163 nan 4.420 nan 0.000 0.265 214 P C 0.300 177.686 177.300 0.144 0.000 1.187 214 P CA -0.185 63.036 63.100 0.201 0.000 0.766 214 P CB 0.592 32.246 31.700 -0.077 0.000 0.820 215 R N 0.000 120.591 120.500 0.152 0.000 2.786 215 R HA 0.000 4.346 4.340 0.010 0.000 0.208 215 R CA 0.000 56.158 56.100 0.096 0.000 0.921 215 R CB 0.000 30.354 30.300 0.089 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535