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 3ifo_1_H DATA FIRST_RESID 1 DATA SEQUENCE QATLKESGPG ILQSSQTLSL TcSFSGFSLS TSGMGVSWIR QPSGKGLEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSRKQV FLKITSVDPA DTATYYcVRR DATA SEQUENCE PITPVLVDAM DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.714 176.000 -0.477 0.000 1.003 1 Q CA 0.000 55.588 55.803 -0.358 0.000 1.022 1 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 2 A N 0.439 122.758 122.820 -0.835 0.000 2.572 2 A HA 0.901 5.216 4.320 -0.009 0.000 0.295 2 A C -1.337 176.142 177.584 -0.174 0.000 1.072 2 A CA -0.415 51.383 52.037 -0.398 0.000 0.691 2 A CB 2.307 20.977 19.000 -0.551 0.000 1.291 2 A HN 0.392 nan 8.150 nan 0.000 0.404 3 T N 1.244 115.842 114.554 0.073 0.000 2.861 3 T HA 0.643 4.987 4.350 -0.009 0.000 0.287 3 T C -1.092 173.715 174.700 0.178 0.000 1.003 3 T CA -0.180 61.985 62.100 0.109 0.000 0.977 3 T CB 0.898 69.810 68.868 0.072 0.000 0.996 3 T HN 0.457 nan 8.240 nan 0.000 0.448 4 L N 2.480 123.800 121.223 0.162 0.000 2.370 4 L HA 0.707 5.041 4.340 -0.009 0.000 0.266 4 L C -0.268 176.667 176.870 0.108 0.000 1.002 4 L CA -0.622 54.303 54.840 0.143 0.000 0.818 4 L CB 2.060 44.179 42.059 0.101 0.000 1.325 4 L HN 0.471 nan 8.230 nan 0.000 0.418 5 K N 1.703 122.152 120.400 0.083 0.000 2.652 5 K HA 0.493 4.808 4.320 -0.009 0.000 0.249 5 K C -1.291 175.361 176.600 0.086 0.000 0.986 5 K CA -0.550 55.787 56.287 0.083 0.000 0.867 5 K CB 1.344 33.884 32.500 0.066 0.000 1.201 5 K HN 0.550 nan 8.250 nan 0.000 0.450 6 E N 1.086 121.354 120.200 0.113 0.000 2.349 6 E HA 0.303 4.647 4.350 -0.009 0.000 0.265 6 E C -0.745 175.949 176.600 0.156 0.000 1.064 6 E CA -0.288 56.220 56.400 0.180 0.000 0.886 6 E CB 1.462 31.311 29.700 0.248 0.000 1.036 6 E HN 0.558 nan 8.360 nan 0.000 0.413 7 S N -0.140 115.665 115.700 0.174 0.000 2.564 7 S HA 0.922 5.386 4.470 -0.009 0.000 0.274 7 S C -0.165 174.492 174.600 0.096 0.000 1.124 7 S CA -0.601 57.667 58.200 0.114 0.000 0.869 7 S CB 2.087 65.341 63.200 0.089 0.000 1.105 7 S HN 0.652 nan 8.310 nan 0.000 0.472 8 G N 0.208 109.038 108.800 0.050 0.000 2.682 8 G HA2 0.653 4.607 3.960 -0.009 0.000 0.303 8 G HA3 0.653 4.607 3.960 -0.009 0.000 0.303 8 G C -2.604 172.296 174.900 -0.001 0.000 1.341 8 G CA -1.038 44.064 45.100 0.003 0.000 0.784 8 G HN 0.541 nan 8.290 nan 0.000 0.497 9 P HA 0.149 nan 4.420 nan 0.000 0.229 9 P C 1.553 178.856 177.300 0.005 0.000 1.160 9 P CA 1.653 64.748 63.100 -0.008 0.000 0.777 9 P CB 0.296 31.984 31.700 -0.020 0.000 0.814 10 G N 0.174 108.978 108.800 0.006 0.000 4.655 10 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.220 10 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.220 10 G C 0.069 174.990 174.900 0.035 0.000 1.403 10 G CA 0.220 45.329 45.100 0.016 0.000 0.931 10 G HN 0.369 nan 8.290 nan 0.000 0.654 11 I N 2.074 122.674 120.570 0.049 0.000 2.545 11 I HA 0.689 4.853 4.170 -0.009 0.000 0.292 11 I C -0.392 175.773 176.117 0.080 0.000 1.040 11 I CA -1.147 60.212 61.300 0.099 0.000 1.068 11 I CB 1.983 40.080 38.000 0.161 0.000 1.251 11 I HN 0.620 nan 8.210 nan 0.000 0.424 12 L N 2.875 124.147 121.223 0.082 0.000 2.600 12 L HA 0.604 4.938 4.340 -0.009 0.000 0.257 12 L C -1.052 175.848 176.870 0.050 0.000 1.048 12 L CA -1.185 53.685 54.840 0.051 0.000 0.869 12 L CB 0.778 42.845 42.059 0.012 0.000 1.482 12 L HN 0.553 nan 8.230 nan 0.000 0.408 13 Q N 0.320 120.135 119.800 0.025 0.000 2.205 13 Q HA 0.641 4.975 4.340 -0.009 0.000 0.249 13 Q C -0.066 175.936 176.000 0.003 0.000 0.948 13 Q CA -0.655 55.155 55.803 0.011 0.000 0.895 13 Q CB 1.618 30.355 28.738 -0.002 0.000 1.249 13 Q HN 0.832 nan 8.270 nan 0.000 0.458 14 S N 0.193 115.892 115.700 -0.001 0.000 2.572 14 S HA 0.127 4.592 4.470 -0.009 0.000 0.279 14 S C 0.751 175.345 174.600 -0.010 0.000 1.341 14 S CA 0.229 58.427 58.200 -0.003 0.000 1.043 14 S CB 1.021 64.218 63.200 -0.004 0.000 0.887 14 S HN 1.182 nan 8.310 nan 0.000 0.516 15 S N 0.552 116.245 115.700 -0.011 0.000 2.427 15 S HA -0.235 4.229 4.470 -0.009 0.000 0.253 15 S C 0.041 174.628 174.600 -0.021 0.000 1.246 15 S CA 0.960 59.150 58.200 -0.016 0.000 1.421 15 S CB -2.312 60.878 63.200 -0.016 0.000 1.769 15 S HN 0.990 nan 8.310 nan 0.000 0.620 16 Q N 1.186 120.974 119.800 -0.020 0.000 2.318 16 Q HA 0.533 4.868 4.340 -0.009 0.000 0.222 16 Q C -0.276 175.701 176.000 -0.038 0.000 1.003 16 Q CA 0.245 56.032 55.803 -0.027 0.000 0.936 16 Q CB 0.598 29.323 28.738 -0.021 0.000 1.204 16 Q HN 0.439 nan 8.270 nan 0.000 0.524 17 T N 1.788 116.314 114.554 -0.047 0.000 2.744 17 T HA 0.319 4.664 4.350 -0.009 0.000 0.291 17 T C -0.715 173.935 174.700 -0.082 0.000 0.957 17 T CA -0.553 61.508 62.100 -0.065 0.000 1.002 17 T CB 0.372 69.201 68.868 -0.066 0.000 0.919 17 T HN 0.237 nan 8.240 nan 0.000 0.468 18 L N 3.855 125.011 121.223 -0.112 0.000 2.281 18 L HA 0.528 4.862 4.340 -0.009 0.000 0.285 18 L C -0.197 176.563 176.870 -0.184 0.000 1.074 18 L CA 0.257 55.003 54.840 -0.158 0.000 0.817 18 L CB 0.904 42.830 42.059 -0.221 0.000 1.168 18 L HN 0.481 nan 8.230 nan 0.000 0.434 19 S N 6.367 121.972 115.700 -0.158 0.000 2.498 19 S HA 0.626 5.091 4.470 -0.009 0.000 0.324 19 S C -0.431 174.084 174.600 -0.142 0.000 1.071 19 S CA -0.480 57.636 58.200 -0.142 0.000 1.113 19 S CB 0.558 63.705 63.200 -0.088 0.000 0.976 19 S HN 0.550 nan 8.310 nan 0.000 0.462 20 L N 2.742 123.832 121.223 -0.221 0.000 2.331 20 L HA 0.642 4.976 4.340 -0.009 0.000 0.275 20 L C 0.157 177.056 176.870 0.049 0.000 1.022 20 L CA -0.434 54.289 54.840 -0.196 0.000 0.812 20 L CB 1.943 43.653 42.059 -0.581 0.000 1.257 20 L HN 0.453 nan 8.230 nan 0.000 0.435 21 T N 0.473 115.165 114.554 0.230 0.000 2.893 21 T HA 0.359 4.704 4.350 -0.009 0.000 0.291 21 T C -1.285 173.633 174.700 0.364 0.000 1.028 21 T CA -0.422 61.869 62.100 0.319 0.000 0.995 21 T CB 1.811 70.844 68.868 0.275 0.000 1.051 21 T HN 0.647 nan 8.240 nan 0.000 0.470 22 c N 2.863 121.612 118.600 0.249 0.000 2.364 22 c HA 0.735 5.299 4.570 -0.009 0.000 0.324 22 c C -0.165 173.948 174.090 0.040 0.000 1.234 22 c CA -0.403 56.000 56.329 0.124 0.000 1.417 22 c CB -0.333 42.150 42.510 -0.045 0.000 2.101 22 c HN 0.869 nan 8.230 nan 0.000 0.466 23 S N 5.298 121.015 115.700 0.027 0.000 2.457 23 S HA 0.751 5.216 4.470 -0.009 0.000 0.289 23 S C -0.622 173.981 174.600 0.006 0.000 1.163 23 S CA -0.367 57.798 58.200 -0.057 0.000 1.078 23 S CB 0.559 63.719 63.200 -0.068 0.000 0.987 23 S HN 0.733 nan 8.310 nan 0.000 0.482 24 F N 0.429 120.306 119.950 -0.123 0.000 2.579 24 F HA 0.921 5.442 4.527 -0.010 0.000 0.324 24 F C -0.119 175.570 175.800 -0.185 0.000 1.058 24 F CA -0.939 56.988 58.000 -0.122 0.000 0.944 24 F CB 1.386 40.292 39.000 -0.155 0.000 1.245 24 F HN 0.518 nan 8.300 nan 0.000 0.477 25 S N -0.092 115.645 115.700 0.062 0.000 2.579 25 S HA 0.717 5.181 4.470 -0.009 0.000 0.272 25 S C 0.003 174.672 174.600 0.115 0.000 1.141 25 S CA -0.395 57.784 58.200 -0.034 0.000 0.843 25 S CB 1.126 64.296 63.200 -0.051 0.000 1.122 25 S HN 2.390 nan 8.310 nan 0.000 0.468 26 G N 0.167 109.007 108.800 0.067 0.000 2.195 26 G HA2 -0.043 3.911 3.960 -0.009 0.000 0.246 26 G HA3 -0.043 3.911 3.960 -0.009 0.000 0.246 26 G C -0.193 174.856 174.900 0.249 0.000 0.984 26 G CA 0.541 45.715 45.100 0.122 0.000 0.633 26 G HN 2.038 nan 8.290 nan 0.000 0.525 27 F N -1.115 118.864 119.950 0.047 0.000 2.741 27 F HA 0.834 5.355 4.527 -0.010 0.000 0.313 27 F C -0.564 175.321 175.800 0.142 0.000 1.153 27 F CA -1.289 56.736 58.000 0.042 0.000 0.931 27 F CB 0.868 39.855 39.000 -0.022 0.000 1.335 27 F HN 0.086 nan 8.300 nan 0.000 0.460 28 S N 1.776 117.529 115.700 0.088 0.000 2.456 28 S HA 0.379 4.843 4.470 -0.009 0.000 0.316 28 S C 0.406 175.050 174.600 0.074 0.000 1.089 28 S CA -0.524 57.698 58.200 0.036 0.000 1.101 28 S CB 1.476 64.716 63.200 0.066 0.000 0.995 28 S HN 0.783 nan 8.310 nan 0.000 0.468 29 L N 4.554 125.750 121.223 -0.046 0.000 2.275 29 L HA -0.030 4.305 4.340 -0.009 0.000 0.215 29 L C 2.106 179.068 176.870 0.152 0.000 1.119 29 L CA 1.735 56.554 54.840 -0.033 0.000 0.790 29 L CB -0.744 41.144 42.059 -0.285 0.000 0.919 29 L HN 0.760 nan 8.230 nan 0.000 0.443 30 S N -3.220 112.575 115.700 0.158 0.000 2.562 30 S HA 0.046 4.510 4.470 -0.009 0.000 0.221 30 S C 0.976 175.687 174.600 0.185 0.000 0.975 30 S CA 0.003 58.330 58.200 0.212 0.000 0.918 30 S CB -1.009 62.287 63.200 0.159 0.000 0.772 30 S HN 0.393 nan 8.310 nan 0.000 0.531 31 T N 3.412 118.019 114.554 0.090 0.000 2.888 31 T HA 0.223 4.567 4.350 -0.009 0.000 0.301 31 T C 0.186 174.688 174.700 -0.331 0.000 1.001 31 T CA 0.034 62.104 62.100 -0.050 0.000 1.147 31 T CB 0.938 69.797 68.868 -0.015 0.000 0.931 31 T HN 0.394 nan 8.240 nan 0.000 0.541 32 S N 2.338 117.686 115.700 -0.586 0.000 2.626 32 S HA 0.286 4.751 4.470 -0.009 0.000 0.303 32 S C 1.605 175.519 174.600 -1.144 0.000 1.256 32 S CA 0.971 58.397 58.200 -1.290 0.000 1.069 32 S CB -0.661 62.140 63.200 -0.665 0.000 0.807 32 S HN 1.171 nan 8.310 nan 0.000 0.500 33 G N 4.440 112.119 108.800 -1.868 0.000 2.258 33 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.233 33 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.233 33 G C 0.230 175.091 174.900 -0.065 0.000 1.006 33 G CA 0.222 44.897 45.100 -0.709 0.000 0.620 33 G HN 0.631 nan 8.290 nan 0.000 0.511 34 M N 1.262 120.851 119.600 -0.017 0.000 2.243 34 M HA 0.577 5.052 4.480 -0.009 0.000 0.341 34 M C 0.860 177.369 176.300 0.350 0.000 1.130 34 M CA 0.713 56.108 55.300 0.159 0.000 1.162 34 M CB 0.463 33.160 32.600 0.161 0.000 1.497 34 M HN 0.924 nan 8.290 nan 0.000 0.456 35 G N 0.804 109.703 108.800 0.164 0.000 2.576 35 G HA2 0.616 4.571 3.960 -0.009 0.000 0.290 35 G HA3 0.616 4.571 3.960 -0.009 0.000 0.290 35 G C -2.110 172.654 174.900 -0.227 0.000 1.442 35 G CA -0.544 44.535 45.100 -0.035 0.000 0.792 35 G HN 0.558 nan 8.290 nan 0.000 0.491 36 V N 0.167 119.755 119.914 -0.545 0.000 2.760 36 V HA 0.724 4.838 4.120 -0.009 0.000 0.309 36 V C -0.095 175.725 176.094 -0.457 0.000 1.077 36 V CA -0.633 61.418 62.300 -0.415 0.000 0.910 36 V CB 1.966 33.568 31.823 -0.368 0.000 1.008 36 V HN 0.840 nan 8.190 nan 0.000 0.424 37 S N 2.459 118.038 115.700 -0.202 0.000 2.638 37 S HA 0.670 5.134 4.470 -0.009 0.000 0.298 37 S C -1.409 173.071 174.600 -0.199 0.000 1.111 37 S CA -0.485 57.715 58.200 0.000 0.000 1.027 37 S CB 1.398 64.790 63.200 0.319 0.000 1.064 37 S HN 0.601 nan 8.310 nan 0.000 0.525 38 W N 2.064 123.296 121.300 -0.113 0.000 2.529 38 W HA 0.623 5.279 4.660 -0.006 0.000 0.321 38 W C -0.595 175.880 176.519 -0.074 0.000 1.047 38 W CA -0.469 56.834 57.345 -0.069 0.000 1.216 38 W CB 0.830 30.265 29.460 -0.041 0.000 1.357 38 W HN 0.260 nan 8.180 nan 0.000 0.489 39 I N 3.666 124.397 120.570 0.269 0.000 2.785 39 I HA 0.552 4.717 4.170 -0.009 0.000 0.302 39 I C -0.123 176.164 176.117 0.284 0.000 1.069 39 I CA -1.463 59.988 61.300 0.251 0.000 1.045 39 I CB 2.019 40.164 38.000 0.242 0.000 1.236 39 I HN 0.549 nan 8.210 nan 0.000 0.429 40 R N 2.877 123.456 120.500 0.131 0.000 2.837 40 R HA 0.674 5.009 4.340 -0.009 0.000 0.271 40 R C -1.170 175.150 176.300 0.033 0.000 0.993 40 R CA -0.926 55.106 56.100 -0.114 0.000 0.931 40 R CB 2.107 32.002 30.300 -0.676 0.000 1.206 40 R HN 0.592 nan 8.270 nan 0.000 0.474 41 Q N 2.107 121.903 119.800 -0.007 0.000 2.523 41 Q HA 0.383 4.717 4.340 -0.009 0.000 0.251 41 Q C -2.393 173.607 176.000 -0.001 0.000 1.033 41 Q CA -2.268 53.582 55.803 0.078 0.000 0.746 41 Q CB 1.712 30.573 28.738 0.205 0.000 1.189 41 Q HN 0.417 nan 8.270 nan 0.000 0.508 42 P HA 0.041 nan 4.420 nan 0.000 0.267 42 P C -0.462 176.860 177.300 0.037 0.000 1.205 42 P CA 0.484 63.587 63.100 0.005 0.000 0.765 42 P CB 1.319 33.031 31.700 0.020 0.000 0.828 43 S N 2.542 118.272 115.700 0.050 0.000 3.118 43 S HA -0.204 4.261 4.470 -0.009 0.000 0.631 43 S C 1.454 176.092 174.600 0.064 0.000 2.944 43 S CA 1.011 59.250 58.200 0.066 0.000 3.398 43 S CB -1.772 61.466 63.200 0.063 0.000 0.312 43 S HN 0.745 nan 8.310 nan 0.000 1.625 44 G N 0.747 109.588 108.800 0.067 0.000 3.088 44 G HA2 0.385 4.339 3.960 -0.009 0.000 0.212 44 G HA3 0.385 4.339 3.960 -0.009 0.000 0.212 44 G C -0.035 174.904 174.900 0.064 0.000 1.173 44 G CA 0.368 45.508 45.100 0.067 0.000 0.779 44 G HN 0.465 nan 8.290 nan 0.000 0.540 45 K N -0.526 119.910 120.400 0.061 0.000 2.501 45 K HA 0.573 4.888 4.320 -0.009 0.000 0.252 45 K C 0.164 176.799 176.600 0.058 0.000 0.934 45 K CA 0.029 56.349 56.287 0.055 0.000 0.797 45 K CB 2.594 35.122 32.500 0.047 0.000 1.270 45 K HN 0.328 nan 8.250 nan 0.000 0.431 46 G N 1.291 110.125 108.800 0.057 0.000 2.795 46 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.664 46 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.664 46 G C -1.419 173.534 174.900 0.089 0.000 1.381 46 G CA -0.980 44.158 45.100 0.063 0.000 0.853 46 G HN 0.418 nan 8.290 nan 0.000 0.545 47 L N 0.067 121.353 121.223 0.105 0.000 2.422 47 L HA 0.763 5.098 4.340 -0.009 0.000 0.264 47 L C -0.145 176.821 176.870 0.159 0.000 0.984 47 L CA -0.713 54.219 54.840 0.154 0.000 0.819 47 L CB 2.403 44.571 42.059 0.181 0.000 1.330 47 L HN 0.884 nan 8.230 nan 0.000 0.410 48 E N 1.754 122.058 120.200 0.174 0.000 2.263 48 E HA 0.203 4.547 4.350 -0.009 0.000 0.268 48 E C -1.830 174.911 176.600 0.236 0.000 0.884 48 E CA -0.710 55.799 56.400 0.181 0.000 0.766 48 E CB 1.805 31.573 29.700 0.114 0.000 1.196 48 E HN 0.490 nan 8.360 nan 0.000 0.416 49 W N 6.535 127.891 121.300 0.094 0.000 2.272 49 W HA 0.299 4.954 4.660 -0.008 0.000 0.318 49 W C -0.575 176.013 176.519 0.115 0.000 1.255 49 W CA -0.222 57.181 57.345 0.095 0.000 1.200 49 W CB 0.656 30.154 29.460 0.064 0.000 1.170 49 W HN 0.668 nan 8.180 nan 0.000 0.549 50 L N 4.411 125.184 121.223 -0.751 0.000 2.433 50 L HA 0.581 4.916 4.340 -0.009 0.000 0.200 50 L C 0.814 177.058 176.870 -1.043 0.000 1.059 50 L CA 0.297 54.771 54.840 -0.610 0.000 0.835 50 L CB -0.547 41.406 42.059 -0.178 0.000 1.076 50 L HN 0.529 nan 8.230 nan 0.000 0.481 51 A N -1.419 120.693 122.820 -1.180 0.000 2.586 51 A HA 0.626 4.940 4.320 -0.009 0.000 0.291 51 A C -1.971 175.449 177.584 -0.272 0.000 1.062 51 A CA -0.361 51.216 52.037 -0.767 0.000 0.666 51 A CB 1.061 19.817 19.000 -0.407 0.000 1.281 51 A HN 0.249 nan 8.150 nan 0.000 0.421 52 H N -0.471 118.486 119.070 -0.188 0.000 2.894 52 H HA 0.767 5.317 4.556 -0.010 0.000 0.367 52 H C -1.678 173.500 175.328 -0.250 0.000 1.144 52 H CA -0.391 55.602 56.048 -0.093 0.000 1.180 52 H CB 1.424 31.211 29.762 0.042 0.000 1.758 52 H HN 0.846 nan 8.280 nan 0.000 0.541 53 I N 5.323 125.463 120.570 -0.716 0.000 2.498 53 I HA 0.349 4.513 4.170 -0.009 0.000 0.290 53 I C -1.306 174.490 176.117 -0.536 0.000 1.032 53 I CA -0.604 60.434 61.300 -0.437 0.000 1.073 53 I CB 0.778 38.665 38.000 -0.187 0.000 1.251 53 I HN 0.628 nan 8.210 nan 0.000 0.426 54 Y N 5.014 125.256 120.300 -0.097 0.000 2.392 54 Y HA 0.147 4.691 4.550 -0.010 0.000 0.323 54 Y C 0.652 176.535 175.900 -0.029 0.000 1.291 54 Y CA -0.126 57.971 58.100 -0.005 0.000 1.345 54 Y CB 0.609 38.973 38.460 -0.161 0.000 1.320 54 Y HN 0.762 nan 8.280 nan 0.000 0.518 55 W N 0.273 121.696 121.300 0.206 0.000 2.364 55 W HA -0.156 4.499 4.660 -0.008 0.000 0.281 55 W C 0.561 177.142 176.519 0.103 0.000 1.219 55 W CA 1.365 58.777 57.345 0.111 0.000 1.220 55 W CB -0.400 29.121 29.460 0.102 0.000 1.127 55 W HN 0.496 nan 8.180 nan 0.000 0.556 56 D N -0.664 119.319 120.400 -0.695 0.000 2.395 56 D HA 0.017 4.651 4.640 -0.009 0.000 0.226 56 D C 0.425 176.591 176.300 -0.223 0.000 1.146 56 D CA 0.505 54.199 54.000 -0.510 0.000 0.830 56 D CB -0.701 39.632 40.800 -0.779 0.000 0.958 56 D HN 0.214 nan 8.370 nan 0.000 0.501 57 D N -0.607 119.729 120.400 -0.106 0.000 2.946 57 D HA -0.203 4.431 4.640 -0.009 0.000 0.202 57 D C -0.562 175.737 176.300 -0.001 0.000 1.068 57 D CA 1.002 54.989 54.000 -0.021 0.000 1.011 57 D CB -1.076 39.724 40.800 -0.001 0.000 1.105 57 D HN 0.418 nan 8.370 nan 0.000 0.425 58 D N 0.571 120.956 120.400 -0.025 0.000 2.443 58 D HA 0.243 4.878 4.640 -0.009 0.000 0.239 58 D C -0.123 176.301 176.300 0.206 0.000 1.136 58 D CA 0.726 54.766 54.000 0.067 0.000 0.879 58 D CB 0.484 41.259 40.800 -0.041 0.000 1.195 58 D HN 0.171 nan 8.370 nan 0.000 0.443 59 K N 3.068 123.567 120.400 0.165 0.000 2.468 59 K HA 0.508 4.822 4.320 -0.009 0.000 0.252 59 K C -0.542 176.082 176.600 0.040 0.000 0.932 59 K CA -0.993 55.318 56.287 0.041 0.000 0.794 59 K CB 2.207 34.706 32.500 -0.003 0.000 1.241 59 K HN 0.257 nan 8.250 nan 0.000 0.428 60 R N 2.034 122.491 120.500 -0.073 0.000 2.686 60 R HA 0.462 4.797 4.340 -0.009 0.000 0.283 60 R C -1.212 175.025 176.300 -0.105 0.000 0.978 60 R CA -0.789 55.367 56.100 0.094 0.000 0.897 60 R CB 1.306 31.803 30.300 0.329 0.000 1.192 60 R HN 0.581 nan 8.270 nan 0.000 0.457 61 Y N -0.051 120.382 120.300 0.223 0.000 2.536 61 Y HA 0.270 4.817 4.550 -0.005 0.000 0.347 61 Y C 0.716 176.675 175.900 0.099 0.000 1.000 61 Y CA -0.955 57.155 58.100 0.017 0.000 1.051 61 Y CB 1.511 39.975 38.460 0.006 0.000 1.259 61 Y HN 0.424 nan 8.280 nan 0.000 0.468 62 N N 3.565 122.286 118.700 0.034 0.000 2.434 62 N HA 0.035 4.769 4.740 -0.009 0.000 0.268 62 N C -2.076 173.548 175.510 0.190 0.000 1.256 62 N CA -1.174 51.998 53.050 0.203 0.000 0.914 62 N CB 1.151 39.674 38.487 0.059 0.000 1.088 62 N HN 0.341 nan 8.380 nan 0.000 0.478 63 P HA -0.118 nan 4.420 nan 0.000 0.218 63 P C 1.164 178.515 177.300 0.085 0.000 1.148 63 P CA 1.225 64.410 63.100 0.141 0.000 0.822 63 P CB 0.097 31.876 31.700 0.132 0.000 0.784 64 S N -1.595 114.157 115.700 0.086 0.000 2.515 64 S HA 0.008 4.472 4.470 -0.009 0.000 0.231 64 S C 1.482 176.103 174.600 0.035 0.000 0.987 64 S CA 0.716 58.949 58.200 0.056 0.000 0.936 64 S CB -1.098 62.140 63.200 0.063 0.000 0.766 64 S HN 0.116 nan 8.310 nan 0.000 0.528 65 L N 0.032 121.275 121.223 0.034 0.000 2.766 65 L HA 0.396 4.730 4.340 -0.009 0.000 0.242 65 L C 2.132 178.975 176.870 -0.046 0.000 1.136 65 L CA -0.123 54.719 54.840 0.004 0.000 0.933 65 L CB -0.017 42.051 42.059 0.015 0.000 1.241 65 L HN 0.176 nan 8.230 nan 0.000 0.522 66 K N 1.146 121.514 120.400 -0.053 0.000 2.127 66 K HA -0.234 4.081 4.320 -0.009 0.000 0.208 66 K C 2.154 178.602 176.600 -0.254 0.000 1.047 66 K CA 2.021 58.193 56.287 -0.192 0.000 0.927 66 K CB 0.030 32.467 32.500 -0.106 0.000 0.716 66 K HN 0.383 nan 8.250 nan 0.000 0.450 67 S N -0.412 115.205 115.700 -0.138 0.000 2.522 67 S HA -0.002 4.462 4.470 -0.009 0.000 0.227 67 S C 1.577 176.107 174.600 -0.116 0.000 0.986 67 S CA 0.292 58.420 58.200 -0.119 0.000 0.929 67 S CB 0.037 63.195 63.200 -0.069 0.000 0.769 67 S HN 0.325 nan 8.310 nan 0.000 0.529 68 R N -0.248 120.185 120.500 -0.113 0.000 2.373 68 R HA 0.439 4.774 4.340 -0.009 0.000 0.221 68 R C -0.333 175.904 176.300 -0.104 0.000 0.893 68 R CA -0.015 56.032 56.100 -0.089 0.000 1.049 68 R CB 0.325 30.593 30.300 -0.054 0.000 1.119 68 R HN 0.356 nan 8.270 nan 0.000 0.535 69 L N 1.160 122.295 121.223 -0.146 0.000 2.317 69 L HA 0.433 4.768 4.340 -0.009 0.000 0.281 69 L C -0.456 176.337 176.870 -0.128 0.000 1.024 69 L CA -0.401 54.381 54.840 -0.096 0.000 0.810 69 L CB 2.160 44.235 42.059 0.027 0.000 1.240 69 L HN -0.130 nan 8.230 nan 0.000 0.427 70 T N 3.779 118.342 114.554 0.014 0.000 2.881 70 T HA 0.490 4.835 4.350 -0.009 0.000 0.291 70 T C -0.597 174.207 174.700 0.172 0.000 0.990 70 T CA -0.305 61.865 62.100 0.116 0.000 0.976 70 T CB 1.944 70.823 68.868 0.018 0.000 0.970 70 T HN 0.384 nan 8.240 nan 0.000 0.438 71 I N 3.240 123.980 120.570 0.283 0.000 2.460 71 I HA 0.755 4.920 4.170 -0.009 0.000 0.298 71 I C -0.237 175.976 176.117 0.160 0.000 0.989 71 I CA -0.123 61.261 61.300 0.139 0.000 1.173 71 I CB 1.181 39.193 38.000 0.020 0.000 1.338 71 I HN 0.850 nan 8.210 nan 0.000 0.456 72 S N 5.960 121.785 115.700 0.209 0.000 2.656 72 S HA 0.660 5.125 4.470 -0.009 0.000 0.273 72 S C -1.357 173.424 174.600 0.301 0.000 1.168 72 S CA -0.978 57.363 58.200 0.234 0.000 0.817 72 S CB 2.035 65.376 63.200 0.235 0.000 1.146 72 S HN 0.760 nan 8.310 nan 0.000 0.475 73 K N -0.383 120.182 120.400 0.276 0.000 2.512 73 K HA 0.710 5.025 4.320 -0.009 0.000 0.263 73 K C -2.229 174.542 176.600 0.285 0.000 0.966 73 K CA -0.700 55.718 56.287 0.217 0.000 0.851 73 K CB 2.038 34.605 32.500 0.113 0.000 1.395 73 K HN 0.491 nan 8.250 nan 0.000 0.440 74 D N 1.831 122.377 120.400 0.244 0.000 2.346 74 D HA 0.095 4.730 4.640 -0.009 0.000 0.255 74 D C 0.579 176.956 176.300 0.130 0.000 1.276 74 D CA -0.419 53.718 54.000 0.227 0.000 0.941 74 D CB 1.458 42.459 40.800 0.336 0.000 1.199 74 D HN 0.674 nan 8.370 nan 0.000 0.537 75 T N -0.602 114.032 114.554 0.133 0.000 2.881 75 T HA -0.193 4.151 4.350 -0.009 0.000 0.270 75 T C 1.861 176.576 174.700 0.025 0.000 1.068 75 T CA 1.459 63.636 62.100 0.127 0.000 1.131 75 T CB -0.219 68.739 68.868 0.150 0.000 0.871 75 T HN 0.248 nan 8.240 nan 0.000 0.479 76 S N 1.625 117.344 115.700 0.032 0.000 2.442 76 S HA -0.033 4.431 4.470 -0.009 0.000 0.236 76 S C 1.952 176.532 174.600 -0.033 0.000 1.007 76 S CA 0.303 58.504 58.200 0.002 0.000 0.965 76 S CB -0.435 62.779 63.200 0.023 0.000 0.773 76 S HN 0.607 nan 8.310 nan 0.000 0.504 77 R N 0.465 120.946 120.500 -0.032 0.000 2.432 77 R HA 0.254 4.589 4.340 -0.009 0.000 0.260 77 R C -0.334 175.839 176.300 -0.210 0.000 0.935 77 R CA -0.262 55.798 56.100 -0.067 0.000 1.080 77 R CB 0.234 30.551 30.300 0.029 0.000 1.155 77 R HN 0.118 nan 8.270 nan 0.000 0.531 78 K N 1.464 121.665 120.400 -0.333 0.000 3.156 78 K HA -0.224 4.090 4.320 -0.009 0.000 0.266 78 K C -0.758 175.358 176.600 -0.806 0.000 0.966 78 K CA 1.135 56.898 56.287 -0.873 0.000 0.719 78 K CB -1.531 30.417 32.500 -0.920 0.000 1.333 78 K HN 0.496 nan 8.250 nan 0.000 0.468 79 Q N -0.729 118.892 119.800 -0.298 0.000 2.397 79 Q HA 0.631 4.966 4.340 -0.009 0.000 0.275 79 Q C -0.540 175.286 176.000 -0.290 0.000 1.090 79 Q CA -1.007 54.623 55.803 -0.288 0.000 0.809 79 Q CB 2.766 31.242 28.738 -0.438 0.000 1.362 79 Q HN 0.035 nan 8.270 nan 0.000 0.431 80 V N 1.998 121.735 119.914 -0.296 0.000 2.715 80 V HA 0.610 4.725 4.120 -0.009 0.000 0.310 80 V C -1.097 174.800 176.094 -0.328 0.000 1.054 80 V CA -0.628 61.524 62.300 -0.245 0.000 0.928 80 V CB 1.303 33.135 31.823 0.015 0.000 1.007 80 V HN 0.563 nan 8.190 nan 0.000 0.437 81 F N 3.529 123.653 119.950 0.290 0.000 2.563 81 F HA 0.788 5.310 4.527 -0.009 0.000 0.316 81 F C -0.483 175.311 175.800 -0.009 0.000 1.076 81 F CA -0.888 57.207 58.000 0.158 0.000 0.921 81 F CB 1.850 40.884 39.000 0.057 0.000 1.209 81 F HN 0.265 nan 8.300 nan 0.000 0.462 82 L N 2.966 124.073 121.223 -0.194 0.000 2.410 82 L HA 0.549 4.883 4.340 -0.009 0.000 0.270 82 L C -0.994 175.677 176.870 -0.332 0.000 0.983 82 L CA -0.596 53.950 54.840 -0.489 0.000 0.822 82 L CB 1.725 42.984 42.059 -1.333 0.000 1.285 82 L HN 0.668 nan 8.230 nan 0.000 0.409 83 K N 5.820 126.102 120.400 -0.196 0.000 2.292 83 K HA 0.684 4.998 4.320 -0.009 0.000 0.257 83 K C -1.629 174.878 176.600 -0.154 0.000 0.940 83 K CA -0.531 55.657 56.287 -0.166 0.000 0.811 83 K CB 1.216 33.652 32.500 -0.106 0.000 1.120 83 K HN 0.701 nan 8.250 nan 0.000 0.428 84 I N 4.332 124.804 120.570 -0.162 0.000 2.411 84 I HA 0.153 4.317 4.170 -0.009 0.000 0.284 84 I C 0.116 176.176 176.117 -0.095 0.000 1.012 84 I CA -0.908 60.319 61.300 -0.122 0.000 1.119 84 I CB 1.900 39.825 38.000 -0.124 0.000 1.261 84 I HN 0.711 nan 8.210 nan 0.000 0.448 85 T N 1.149 115.657 114.554 -0.077 0.000 2.882 85 T HA 0.226 4.571 4.350 -0.009 0.000 0.287 85 T C 0.690 175.361 174.700 -0.047 0.000 1.014 85 T CA -0.477 61.585 62.100 -0.063 0.000 1.049 85 T CB 1.523 70.355 68.868 -0.060 0.000 1.001 85 T HN 0.723 nan 8.240 nan 0.000 0.525 86 S N 0.467 116.143 115.700 -0.040 0.000 3.608 86 S HA -0.154 4.311 4.470 -0.009 0.000 0.382 86 S C 0.186 174.774 174.600 -0.020 0.000 0.945 86 S CA 0.092 58.275 58.200 -0.028 0.000 1.256 86 S CB -2.303 60.881 63.200 -0.027 0.000 0.913 86 S HN 1.902 nan 8.310 nan 0.000 0.518 87 V N 0.309 120.211 119.914 -0.020 0.000 3.051 87 V HA 0.759 4.873 4.120 -0.009 0.000 0.306 87 V C 0.324 176.421 176.094 0.006 0.000 1.083 87 V CA 0.180 62.477 62.300 -0.005 0.000 1.104 87 V CB 1.493 33.312 31.823 -0.007 0.000 1.027 87 V HN 0.713 nan 8.190 nan 0.000 0.483 88 D N 2.306 122.718 120.400 0.020 0.000 2.559 88 D HA 0.456 5.090 4.640 -0.009 0.000 0.250 88 D C -2.523 173.799 176.300 0.036 0.000 1.135 88 D CA -1.866 52.146 54.000 0.020 0.000 0.955 88 D CB 1.850 42.658 40.800 0.014 0.000 1.442 88 D HN 0.275 nan 8.370 nan 0.000 0.471 89 P HA -0.065 nan 4.420 nan 0.000 0.219 89 P C 1.025 178.359 177.300 0.057 0.000 1.144 89 P CA 1.997 65.124 63.100 0.045 0.000 0.806 89 P CB -0.042 31.674 31.700 0.026 0.000 0.771 90 A N -0.811 122.038 122.820 0.049 0.000 2.209 90 A HA -0.122 4.192 4.320 -0.009 0.000 0.212 90 A C 1.597 179.225 177.584 0.073 0.000 1.158 90 A CA 1.236 53.305 52.037 0.053 0.000 0.742 90 A CB -0.784 18.241 19.000 0.042 0.000 0.790 90 A HN 0.097 nan 8.150 nan 0.000 0.472 91 D N -0.499 119.956 120.400 0.093 0.000 2.349 91 D HA 0.032 4.666 4.640 -0.009 0.000 0.214 91 D C -0.015 176.408 176.300 0.206 0.000 1.063 91 D CA 0.388 54.479 54.000 0.152 0.000 0.847 91 D CB 0.036 40.919 40.800 0.138 0.000 0.933 91 D HN 0.171 nan 8.370 nan 0.000 0.513 92 T N 1.633 116.276 114.554 0.148 0.000 2.829 92 T HA 0.402 4.747 4.350 -0.009 0.000 0.293 92 T C 0.205 174.982 174.700 0.128 0.000 0.970 92 T CA 0.146 62.342 62.100 0.159 0.000 1.168 92 T CB 0.717 69.666 68.868 0.135 0.000 0.911 92 T HN 0.153 nan 8.240 nan 0.000 0.535 93 A N 3.337 126.247 122.820 0.150 0.000 2.522 93 A HA 0.611 4.925 4.320 -0.009 0.000 0.291 93 A C -0.347 177.252 177.584 0.026 0.000 1.039 93 A CA -0.990 51.049 52.037 0.003 0.000 0.643 93 A CB 0.830 19.681 19.000 -0.249 0.000 1.310 93 A HN 0.537 nan 8.150 nan 0.000 0.436 94 T N 1.448 115.950 114.554 -0.086 0.000 2.806 94 T HA 0.566 4.910 4.350 -0.009 0.000 0.290 94 T C -1.196 173.312 174.700 -0.322 0.000 0.966 94 T CA 0.631 62.647 62.100 -0.139 0.000 1.060 94 T CB -0.130 68.609 68.868 -0.216 0.000 0.927 94 T HN 0.323 nan 8.240 nan 0.000 0.485 95 Y N 2.256 122.447 120.300 -0.182 0.000 2.341 95 Y HA 0.492 5.036 4.550 -0.010 0.000 0.337 95 Y C -0.418 175.439 175.900 -0.072 0.000 1.014 95 Y CA -0.987 57.109 58.100 -0.006 0.000 1.111 95 Y CB 0.958 39.511 38.460 0.156 0.000 1.194 95 Y HN 0.564 nan 8.280 nan 0.000 0.462 96 Y N 1.666 122.197 120.300 0.385 0.000 2.393 96 Y HA 0.506 5.050 4.550 -0.009 0.000 0.341 96 Y C -0.007 175.828 175.900 -0.107 0.000 0.988 96 Y CA -1.521 56.697 58.100 0.195 0.000 1.078 96 Y CB 1.309 39.921 38.460 0.254 0.000 1.203 96 Y HN 0.716 nan 8.280 nan 0.000 0.453 97 c N 2.655 121.043 118.600 -0.355 0.000 2.358 97 c HA 0.952 5.516 4.570 -0.009 0.000 0.342 97 c C -0.077 173.727 174.090 -0.477 0.000 1.234 97 c CA -1.021 54.779 56.329 -0.881 0.000 1.969 97 c CB 0.060 41.669 42.510 -1.501 0.000 2.346 97 c HN 0.815 nan 8.230 nan 0.000 0.525 98 V N 1.907 121.493 119.914 -0.545 0.000 2.841 98 V HA 0.627 4.741 4.120 -0.009 0.000 0.310 98 V C -0.366 175.494 176.094 -0.390 0.000 1.090 98 V CA -0.814 61.157 62.300 -0.548 0.000 0.930 98 V CB 1.581 32.739 31.823 -1.108 0.000 1.014 98 V HN 1.189 nan 8.190 nan 0.000 0.425 99 R N 3.343 123.673 120.500 -0.283 0.000 2.389 99 R HA 0.483 4.817 4.340 -0.009 0.000 0.295 99 R C -0.170 176.014 176.300 -0.194 0.000 1.075 99 R CA -0.418 55.527 56.100 -0.257 0.000 1.005 99 R CB 0.578 30.663 30.300 -0.357 0.000 0.987 99 R HN 0.890 nan 8.270 nan 0.000 0.452 100 R N 6.409 126.852 120.500 -0.094 0.000 2.576 100 R HA 0.317 4.651 4.340 -0.009 0.000 0.283 100 R C -2.734 173.608 176.300 0.070 0.000 1.493 100 R CA -1.880 54.211 56.100 -0.015 0.000 1.170 100 R CB 1.554 31.859 30.300 0.010 0.000 1.189 100 R HN 0.487 nan 8.270 nan 0.000 0.542 101 P HA 0.254 nan 4.420 nan 0.000 0.274 101 P C -0.176 177.172 177.300 0.079 0.000 1.237 101 P CA -0.291 62.841 63.100 0.053 0.000 0.793 101 P CB 0.804 32.488 31.700 -0.027 0.000 0.977 102 I N -3.296 117.358 120.570 0.139 0.000 3.294 102 I HA 0.562 4.726 4.170 -0.009 0.000 0.311 102 I C -0.473 175.670 176.117 0.043 0.000 1.111 102 I CA -1.104 60.266 61.300 0.116 0.000 0.976 102 I CB 1.275 39.410 38.000 0.226 0.000 1.260 102 I HN 0.048 nan 8.210 nan 0.000 0.474 103 T N 2.497 117.068 114.554 0.029 0.000 2.946 103 T HA 0.087 4.431 4.350 -0.009 0.000 0.312 103 T C -1.761 172.901 174.700 -0.063 0.000 1.066 103 T CA -0.207 61.885 62.100 -0.014 0.000 1.138 103 T CB 0.000 68.869 68.868 0.002 0.000 1.014 103 T HN 0.563 nan 8.240 nan 0.000 0.544 104 P HA 0.053 nan 4.420 nan 0.000 0.230 104 P C 0.136 177.386 177.300 -0.083 0.000 1.158 104 P CA 0.156 63.198 63.100 -0.097 0.000 0.769 104 P CB 0.007 31.632 31.700 -0.124 0.000 0.807 105 V N 1.270 121.128 119.914 -0.092 0.000 2.655 105 V HA -0.044 4.070 4.120 -0.009 0.000 0.300 105 V C 2.043 178.113 176.094 -0.040 0.000 1.044 105 V CA 0.319 62.580 62.300 -0.065 0.000 1.095 105 V CB 0.421 32.205 31.823 -0.064 0.000 0.952 105 V HN -0.002 nan 8.190 nan 0.000 0.485 106 L N 4.360 125.563 121.223 -0.033 0.000 2.156 106 L HA 0.023 4.358 4.340 -0.009 0.000 0.208 106 L C 0.752 177.609 176.870 -0.023 0.000 1.095 106 L CA 0.830 55.655 54.840 -0.025 0.000 0.770 106 L CB -0.164 41.883 42.059 -0.021 0.000 0.914 106 L HN 0.455 nan 8.230 nan 0.000 0.439 107 V N 1.278 121.178 119.914 -0.024 0.000 2.304 107 V HA 0.094 4.208 4.120 -0.009 0.000 0.262 107 V C -0.292 175.785 176.094 -0.028 0.000 1.061 107 V CA -0.372 61.912 62.300 -0.027 0.000 0.872 107 V CB 0.812 32.617 31.823 -0.029 0.000 1.077 107 V HN 0.091 nan 8.190 nan 0.000 0.480 108 D N 4.856 125.240 120.400 -0.026 0.000 2.479 108 D HA 0.653 5.288 4.640 -0.009 0.000 0.218 108 D C -0.125 176.153 176.300 -0.037 0.000 1.131 108 D CA 0.358 54.343 54.000 -0.024 0.000 0.916 108 D CB 1.204 41.994 40.800 -0.017 0.000 1.022 108 D HN 0.687 nan 8.370 nan 0.000 0.515 109 A N 3.354 126.149 122.820 -0.042 0.000 2.522 109 A HA 0.362 4.677 4.320 -0.009 0.000 0.291 109 A C -0.870 176.687 177.584 -0.046 0.000 1.039 109 A CA -0.767 51.246 52.037 -0.041 0.000 0.643 109 A CB 0.610 19.592 19.000 -0.031 0.000 1.310 109 A HN 0.362 nan 8.150 nan 0.000 0.436 110 M N 2.514 122.103 119.600 -0.019 0.000 2.725 110 M HA 0.166 4.641 4.480 -0.009 0.000 0.322 110 M C 0.319 176.635 176.300 0.027 0.000 1.393 110 M CA -0.222 55.038 55.300 -0.065 0.000 1.452 110 M CB -0.065 32.458 32.600 -0.128 0.000 1.242 110 M HN 0.757 nan 8.290 nan 0.000 0.487 111 D N 0.871 121.217 120.400 -0.090 0.000 2.305 111 D HA -0.089 4.545 4.640 -0.009 0.000 0.206 111 D C -0.407 175.567 176.300 -0.543 0.000 0.974 111 D CA 0.980 54.824 54.000 -0.259 0.000 0.871 111 D CB 0.090 40.711 40.800 -0.298 0.000 0.947 111 D HN 0.341 nan 8.370 nan 0.000 0.516 112 Y N -0.975 119.345 120.300 0.034 0.000 2.354 112 Y HA 0.414 4.958 4.550 -0.010 0.000 0.330 112 Y C -1.049 174.891 175.900 0.066 0.000 1.011 112 Y CA -1.242 56.907 58.100 0.081 0.000 1.099 112 Y CB 1.275 39.715 38.460 -0.034 0.000 1.179 112 Y HN -0.229 nan 8.280 nan 0.000 0.442 113 W N 1.693 123.021 121.300 0.047 0.000 2.606 113 W HA 0.698 5.353 4.660 -0.009 0.000 0.332 113 W C 0.534 177.098 176.519 0.075 0.000 1.052 113 W CA -1.094 56.257 57.345 0.010 0.000 1.223 113 W CB 1.600 31.006 29.460 -0.090 0.000 1.383 113 W HN 0.695 nan 8.180 nan 0.000 0.524 114 G N 0.841 109.812 108.800 0.285 0.000 2.651 114 G HA2 0.181 4.135 3.960 -0.009 0.000 0.260 114 G HA3 0.181 4.135 3.960 -0.009 0.000 0.260 114 G C 0.621 175.738 174.900 0.360 0.000 1.216 114 G CA -0.408 44.844 45.100 0.255 0.000 0.913 114 G HN 0.666 nan 8.290 nan 0.000 0.535 115 Q N -0.654 119.307 119.800 0.268 0.000 2.435 115 Q HA 0.328 4.663 4.340 -0.009 0.000 0.207 115 Q C 1.000 177.188 176.000 0.312 0.000 0.956 115 Q CA 0.546 56.510 55.803 0.267 0.000 0.917 115 Q CB -0.085 28.751 28.738 0.163 0.000 0.997 115 Q HN 1.495 nan 8.270 nan 0.000 0.497 116 G N -0.007 108.948 108.800 0.258 0.000 2.690 116 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.686 116 G HA3 -0.155 3.800 3.960 -0.009 0.000 0.686 116 G C -0.930 173.973 174.900 0.006 0.000 1.277 116 G CA -0.242 44.845 45.100 -0.022 0.000 0.799 116 G HN 0.262 nan 8.290 nan 0.000 0.613 117 T N 0.084 114.638 114.554 0.001 0.000 2.881 117 T HA 0.655 5.000 4.350 -0.009 0.000 0.290 117 T C 0.330 175.073 174.700 0.071 0.000 1.000 117 T CA 0.361 62.498 62.100 0.061 0.000 0.978 117 T CB 1.213 70.147 68.868 0.109 0.000 0.997 117 T HN 1.131 nan 8.240 nan 0.000 0.443 118 S N 2.808 118.539 115.700 0.051 0.000 2.528 118 S HA 0.512 4.976 4.470 -0.009 0.000 0.277 118 S C -0.342 174.316 174.600 0.096 0.000 1.297 118 S CA -0.497 57.744 58.200 0.068 0.000 1.052 118 S CB 0.567 63.787 63.200 0.033 0.000 0.917 118 S HN 0.588 nan 8.310 nan 0.000 0.492 119 V N 4.100 124.109 119.914 0.158 0.000 2.487 119 V HA 0.461 4.575 4.120 -0.009 0.000 0.298 119 V C -0.135 176.048 176.094 0.148 0.000 1.028 119 V CA -0.657 61.723 62.300 0.134 0.000 0.860 119 V CB 2.194 34.091 31.823 0.123 0.000 0.991 119 V HN 0.858 nan 8.190 nan 0.000 0.427 120 T N 4.098 118.728 114.554 0.127 0.000 2.786 120 T HA 0.482 4.826 4.350 -0.009 0.000 0.283 120 T C -0.353 174.446 174.700 0.165 0.000 0.992 120 T CA -0.393 61.808 62.100 0.168 0.000 0.954 120 T CB 1.524 70.514 68.868 0.204 0.000 0.934 120 T HN 0.328 nan 8.240 nan 0.000 0.440 121 V N 3.481 123.482 119.914 0.146 0.000 2.385 121 V HA 0.729 4.843 4.120 -0.009 0.000 0.269 121 V C 0.285 176.444 176.094 0.109 0.000 1.043 121 V CA -0.214 62.150 62.300 0.108 0.000 0.906 121 V CB 0.872 32.740 31.823 0.074 0.000 0.995 121 V HN 0.953 nan 8.190 nan 0.000 0.467 122 S N 3.186 118.943 115.700 0.095 0.000 2.565 122 S HA 0.392 4.856 4.470 -0.009 0.000 0.274 122 S C 0.201 174.772 174.600 -0.048 0.000 1.144 122 S CA -0.279 57.931 58.200 0.017 0.000 0.849 122 S CB 2.211 65.443 63.200 0.054 0.000 1.103 122 S HN 0.529 nan 8.310 nan 0.000 0.455 123 S N 1.453 117.073 115.700 -0.132 0.000 2.554 123 S HA 0.452 4.917 4.470 -0.009 0.000 0.226 123 S C 0.712 175.170 174.600 -0.238 0.000 0.980 123 S CA 0.201 58.322 58.200 -0.132 0.000 0.939 123 S CB 0.137 63.283 63.200 -0.090 0.000 0.832 123 S HN 1.000 nan 8.310 nan 0.000 0.486 124 A N 2.939 125.466 122.820 -0.488 0.000 2.507 124 A HA 0.267 4.582 4.320 -0.009 0.000 0.235 124 A C 0.542 177.838 177.584 -0.480 0.000 1.070 124 A CA -0.004 51.618 52.037 -0.692 0.000 0.768 124 A CB 0.110 18.250 19.000 -1.433 0.000 1.011 124 A HN 0.518 nan 8.150 nan 0.000 0.502 125 K N 0.899 121.166 120.400 -0.222 0.000 2.118 125 K HA 0.482 4.797 4.320 -0.009 0.000 0.254 125 K C -0.620 176.109 176.600 0.216 0.000 0.961 125 K CA -0.458 55.839 56.287 0.017 0.000 0.876 125 K CB 0.708 33.222 32.500 0.022 0.000 1.077 125 K HN 0.454 nan 8.250 nan 0.000 0.440 126 T N 2.232 116.973 114.554 0.312 0.000 2.866 126 T HA 0.050 4.394 4.350 -0.009 0.000 0.293 126 T C -0.541 174.332 174.700 0.288 0.000 1.005 126 T CA 0.345 62.663 62.100 0.363 0.000 1.162 126 T CB 0.057 69.060 68.868 0.224 0.000 0.968 126 T HN 0.600 nan 8.240 nan 0.000 0.530 127 T N 6.060 120.829 114.554 0.359 0.000 3.109 127 T HA 0.416 4.761 4.350 -0.009 0.000 0.311 127 T C -2.769 172.070 174.700 0.233 0.000 1.011 127 T CA -1.172 61.077 62.100 0.248 0.000 1.026 127 T CB 1.937 70.921 68.868 0.195 0.000 1.047 127 T HN 0.218 nan 8.240 nan 0.000 0.448 128 P HA 0.304 nan 4.420 nan 0.000 0.274 128 P C -2.568 174.727 177.300 -0.008 0.000 1.231 128 P CA -1.619 61.545 63.100 0.105 0.000 0.790 128 P CB -0.336 31.428 31.700 0.107 0.000 0.951 129 P HA 0.085 nan 4.420 nan 0.000 0.275 129 P C -0.575 176.666 177.300 -0.100 0.000 1.228 129 P CA 0.076 63.139 63.100 -0.062 0.000 0.786 129 P CB 0.528 32.107 31.700 -0.202 0.000 0.927 130 S N 0.812 116.434 115.700 -0.130 0.000 2.537 130 S HA 0.332 4.797 4.470 -0.009 0.000 0.275 130 S C 0.022 174.311 174.600 -0.518 0.000 1.272 130 S CA -0.528 57.476 58.200 -0.327 0.000 1.050 130 S CB 0.475 63.455 63.200 -0.366 0.000 0.961 130 S HN 0.207 nan 8.310 nan 0.000 0.496 131 V N 4.634 124.230 119.914 -0.530 0.000 2.378 131 V HA 0.402 4.517 4.120 -0.009 0.000 0.288 131 V C -1.374 174.485 176.094 -0.392 0.000 1.016 131 V CA -0.696 61.368 62.300 -0.392 0.000 0.840 131 V CB 0.458 32.153 31.823 -0.213 0.000 0.994 131 V HN 0.761 nan 8.190 nan 0.000 0.431 132 Y N 5.941 126.257 120.300 0.028 0.000 2.377 132 Y HA 0.587 5.131 4.550 -0.010 0.000 0.339 132 Y C -2.278 173.654 175.900 0.053 0.000 1.011 132 Y CA -3.440 54.683 58.100 0.040 0.000 1.093 132 Y CB 1.659 40.144 38.460 0.042 0.000 1.201 132 Y HN 0.421 nan 8.280 nan 0.000 0.455 133 P HA 0.224 nan 4.420 nan 0.000 0.275 133 P C -0.858 176.539 177.300 0.162 0.000 1.227 133 P CA -0.132 63.075 63.100 0.177 0.000 0.781 133 P CB 1.053 32.855 31.700 0.169 0.000 0.906 134 L N 2.298 123.606 121.223 0.142 0.000 2.301 134 L HA 0.646 4.980 4.340 -0.009 0.000 0.278 134 L C 0.251 177.135 176.870 0.023 0.000 1.022 134 L CA -0.618 54.276 54.840 0.089 0.000 0.854 134 L CB 1.120 43.235 42.059 0.094 0.000 1.226 134 L HN 0.368 nan 8.230 nan 0.000 0.429 135 A N 4.173 127.013 122.820 0.034 0.000 2.350 135 A HA 0.904 5.219 4.320 -0.009 0.000 0.324 135 A C -2.140 175.459 177.584 0.025 0.000 1.118 135 A CA -1.293 50.743 52.037 -0.001 0.000 0.783 135 A CB 0.632 19.742 19.000 0.182 0.000 1.236 135 A HN 0.507 nan 8.150 nan 0.000 0.457 145 M N 2.606 122.208 119.600 0.003 0.000 2.472 145 M HA 0.657 5.132 4.480 -0.009 0.000 0.331 145 M C -0.663 175.628 176.300 -0.014 0.000 1.170 145 M CA -0.525 54.769 55.300 -0.010 0.000 1.009 145 M CB 1.409 33.995 32.600 -0.023 0.000 1.672 145 M HN 0.297 nan 8.290 nan 0.000 0.453 146 V N 1.946 121.840 119.914 -0.032 0.000 2.680 146 V HA 0.625 4.739 4.120 -0.009 0.000 0.309 146 V C -0.641 175.370 176.094 -0.139 0.000 1.052 146 V CA -0.183 62.083 62.300 -0.057 0.000 0.908 146 V CB 2.323 34.138 31.823 -0.014 0.000 1.001 146 V HN 0.946 nan 8.190 nan 0.000 0.431 147 T N 7.955 122.422 114.554 -0.146 0.000 2.771 147 T HA 0.652 4.996 4.350 -0.009 0.000 0.281 147 T C -0.395 174.154 174.700 -0.252 0.000 0.982 147 T CA -0.143 61.851 62.100 -0.178 0.000 0.978 147 T CB 0.830 69.644 68.868 -0.091 0.000 0.930 147 T HN 0.528 nan 8.240 nan 0.000 0.447 148 L N 1.644 122.664 121.223 -0.339 0.000 2.256 148 L HA 0.988 5.323 4.340 -0.009 0.000 0.261 148 L C 0.597 177.345 176.870 -0.205 0.000 1.022 148 L CA -1.054 53.574 54.840 -0.354 0.000 0.828 148 L CB 2.160 43.887 42.059 -0.552 0.000 1.374 148 L HN 0.811 nan 8.230 nan 0.000 0.436 149 G N -0.841 107.965 108.800 0.010 0.000 2.550 149 G HA2 0.570 4.524 3.960 -0.009 0.000 0.293 149 G HA3 0.570 4.524 3.960 -0.009 0.000 0.293 149 G C -1.842 173.312 174.900 0.423 0.000 1.402 149 G CA -0.363 44.895 45.100 0.265 0.000 0.784 149 G HN 0.921 nan 8.290 nan 0.000 0.482 150 c N -1.064 117.780 118.600 0.407 0.000 2.888 150 c HA 0.847 5.411 4.570 -0.009 0.000 0.308 150 c C -0.947 173.246 174.090 0.171 0.000 1.213 150 c CA -1.114 55.344 56.329 0.215 0.000 1.461 150 c CB 0.676 43.218 42.510 0.053 0.000 1.934 150 c HN 1.063 nan 8.230 nan 0.000 0.474 151 L N 3.387 124.702 121.223 0.153 0.000 2.287 151 L HA 0.783 5.118 4.340 -0.009 0.000 0.287 151 L C -0.597 176.327 176.870 0.090 0.000 1.022 151 L CA -0.281 54.654 54.840 0.159 0.000 0.814 151 L CB 1.516 43.711 42.059 0.225 0.000 1.217 151 L HN 0.729 nan 8.230 nan 0.000 0.420 152 V N 5.675 125.643 119.914 0.090 0.000 2.293 152 V HA 0.470 4.584 4.120 -0.009 0.000 0.275 152 V C -0.093 176.102 176.094 0.168 0.000 1.021 152 V CA -0.614 61.713 62.300 0.045 0.000 0.815 152 V CB 0.829 32.655 31.823 0.005 0.000 1.025 152 V HN 0.775 nan 8.190 nan 0.000 0.448 153 K N 2.957 123.420 120.400 0.105 0.000 2.324 153 K HA 0.658 4.973 4.320 -0.009 0.000 0.253 153 K C 0.653 177.333 176.600 0.134 0.000 0.932 153 K CA 0.156 56.532 56.287 0.148 0.000 0.799 153 K CB 1.724 34.333 32.500 0.181 0.000 1.154 153 K HN 0.856 nan 8.250 nan 0.000 0.425 154 G N 2.976 111.832 108.800 0.093 0.000 2.204 154 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.244 154 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.244 154 G C -0.730 174.225 174.900 0.090 0.000 1.062 154 G CA 0.728 45.859 45.100 0.052 0.000 0.798 154 G HN 0.627 nan 8.290 nan 0.000 0.496 155 Y N -1.899 118.421 120.300 0.035 0.000 2.568 155 Y HA 0.892 5.436 4.550 -0.009 0.000 0.327 155 Y C -0.349 175.699 175.900 0.247 0.000 1.163 155 Y CA -2.999 55.090 58.100 -0.019 0.000 1.219 155 Y CB 1.409 39.656 38.460 -0.355 0.000 1.308 155 Y HN 0.542 nan 8.280 nan 0.000 0.503 156 F N 2.233 122.325 119.950 0.236 0.000 2.669 156 F HA 0.597 5.119 4.527 -0.009 0.000 0.315 156 F C -3.133 172.916 175.800 0.415 0.000 1.109 156 F CA -2.075 56.117 58.000 0.320 0.000 1.028 156 F CB 2.040 41.155 39.000 0.192 0.000 1.287 156 F HN 0.427 nan 8.300 nan 0.000 0.452 157 P HA 0.285 nan 4.420 nan 0.000 0.297 157 P C -1.092 176.140 177.300 -0.113 0.000 1.307 157 P CA -0.301 62.301 63.100 -0.830 0.000 0.773 157 P CB 0.915 32.078 31.700 -0.894 0.000 1.265 158 E N 0.132 120.114 120.200 -0.364 0.000 2.408 158 E HA 0.216 4.560 4.350 -0.009 0.000 0.259 158 E C -1.823 174.711 176.600 -0.110 0.000 1.110 158 E CA -1.078 55.210 56.400 -0.186 0.000 0.929 158 E CB -0.514 28.943 29.700 -0.406 0.000 0.971 158 E HN 0.433 nan 8.360 nan 0.000 0.438 159 P HA 0.243 nan 4.420 nan 0.000 0.287 159 P C -1.042 176.254 177.300 -0.008 0.000 1.292 159 P CA -0.655 62.430 63.100 -0.025 0.000 0.879 159 P CB 1.053 32.724 31.700 -0.047 0.000 1.214 160 V N -2.912 116.931 119.914 -0.119 0.000 2.815 160 V HA 0.885 5.000 4.120 -0.009 0.000 0.314 160 V C -0.156 175.858 176.094 -0.133 0.000 1.064 160 V CA -0.638 61.538 62.300 -0.207 0.000 0.952 160 V CB 1.200 32.700 31.823 -0.538 0.000 1.020 160 V HN 0.794 nan 8.190 nan 0.000 0.439 161 T N 0.269 114.752 114.554 -0.119 0.000 2.918 161 T HA 0.838 5.182 4.350 -0.009 0.000 0.286 161 T C -0.659 173.967 174.700 -0.122 0.000 1.026 161 T CA -0.748 61.295 62.100 -0.094 0.000 1.031 161 T CB 1.687 70.511 68.868 -0.073 0.000 1.046 161 T HN 0.981 nan 8.240 nan 0.000 0.479 162 V N 2.482 122.331 119.914 -0.108 0.000 2.577 162 V HA 0.735 4.849 4.120 -0.009 0.000 0.303 162 V C 0.318 176.321 176.094 -0.150 0.000 1.042 162 V CA -0.632 61.567 62.300 -0.170 0.000 0.872 162 V CB 1.730 33.462 31.823 -0.152 0.000 0.998 162 V HN 1.369 nan 8.190 nan 0.000 0.423 163 T N 0.183 114.601 114.554 -0.227 0.000 2.888 163 T HA 0.781 5.125 4.350 -0.009 0.000 0.288 163 T C -1.466 173.053 174.700 -0.302 0.000 1.063 163 T CA -0.729 61.292 62.100 -0.132 0.000 1.010 163 T CB 2.091 70.927 68.868 -0.054 0.000 1.214 163 T HN 0.445 nan 8.240 nan 0.000 0.533 164 W N 0.452 121.739 121.300 -0.021 0.000 2.785 164 W HA 0.542 5.197 4.660 -0.009 0.000 0.333 164 W C -0.146 176.369 176.519 -0.007 0.000 1.062 164 W CA -0.470 56.866 57.345 -0.015 0.000 1.233 164 W CB 1.138 30.582 29.460 -0.025 0.000 1.413 164 W HN 0.811 nan 8.180 nan 0.000 0.489 165 N N 1.787 120.624 118.700 0.227 0.000 2.714 165 N HA -0.246 4.489 4.740 -0.009 0.000 0.252 165 N C 0.273 175.831 175.510 0.081 0.000 1.014 165 N CA 1.730 54.863 53.050 0.139 0.000 0.735 165 N CB -1.552 37.023 38.487 0.145 0.000 0.924 165 N HN 0.536 nan 8.380 nan 0.000 0.540 166 S N -3.091 112.634 115.700 0.042 0.000 3.521 166 S HA -0.172 4.292 4.470 -0.009 0.000 0.328 166 S C 1.387 176.002 174.600 0.025 0.000 1.165 166 S CA 1.831 60.040 58.200 0.014 0.000 0.941 166 S CB -1.474 61.733 63.200 0.012 0.000 0.951 166 S HN 1.581 nan 8.310 nan 0.000 0.539 167 G N -0.895 107.936 108.800 0.052 0.000 2.213 167 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.226 167 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.226 167 G C 0.814 175.745 174.900 0.052 0.000 0.992 167 G CA 0.619 45.748 45.100 0.050 0.000 0.632 167 G HN 0.792 nan 8.290 nan 0.000 0.511 168 S N -0.650 115.083 115.700 0.055 0.000 2.423 168 S HA 0.136 4.600 4.470 -0.009 0.000 0.231 168 S C 0.839 175.468 174.600 0.048 0.000 1.014 168 S CA 1.117 59.344 58.200 0.045 0.000 0.965 168 S CB 0.036 63.263 63.200 0.045 0.000 0.785 168 S HN 0.636 nan 8.310 nan 0.000 0.495 169 L N 2.239 123.508 121.223 0.078 0.000 2.287 169 L HA 0.392 4.726 4.340 -0.009 0.000 0.280 169 L C 0.772 177.675 176.870 0.056 0.000 1.055 169 L CA -0.080 54.795 54.840 0.059 0.000 0.863 169 L CB 0.579 42.690 42.059 0.086 0.000 1.245 169 L HN 0.074 nan 8.230 nan 0.000 0.432 170 S N 0.125 115.832 115.700 0.011 0.000 2.575 170 S HA 0.257 4.721 4.470 -0.009 0.000 0.230 170 S C 0.691 175.260 174.600 -0.053 0.000 1.062 170 S CA -0.144 58.057 58.200 0.001 0.000 0.913 170 S CB 0.007 63.211 63.200 0.006 0.000 0.837 170 S HN 0.486 nan 8.310 nan 0.000 0.487 171 S N 1.331 116.991 115.700 -0.067 0.000 2.580 171 S HA 0.563 5.028 4.470 -0.009 0.000 0.274 171 S C 1.113 175.617 174.600 -0.159 0.000 1.329 171 S CA 0.082 58.224 58.200 -0.098 0.000 1.036 171 S CB 0.673 63.831 63.200 -0.071 0.000 0.919 171 S HN 1.262 nan 8.310 nan 0.000 0.515 172 G N 0.864 109.540 108.800 -0.207 0.000 2.160 172 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.251 172 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.251 172 G C -0.088 174.566 174.900 -0.411 0.000 1.008 172 G CA 0.024 44.957 45.100 -0.280 0.000 0.724 172 G HN 0.675 nan 8.290 nan 0.000 0.514 173 V N 1.921 121.583 119.914 -0.421 0.000 2.472 173 V HA 0.596 4.711 4.120 -0.009 0.000 0.290 173 V C -0.016 175.763 176.094 -0.525 0.000 1.037 173 V CA -0.875 61.193 62.300 -0.387 0.000 0.908 173 V CB 1.621 33.352 31.823 -0.152 0.000 0.985 173 V HN 0.366 nan 8.190 nan 0.000 0.454 174 H N 2.127 121.118 119.070 -0.130 0.000 2.727 174 H HA 0.430 4.980 4.556 -0.009 0.000 0.330 174 H C -0.553 174.569 175.328 -0.344 0.000 0.986 174 H CA -0.428 55.438 56.048 -0.303 0.000 1.251 174 H CB 1.977 31.484 29.762 -0.424 0.000 1.493 174 H HN 0.527 nan 8.280 nan 0.000 0.515 175 T N 4.932 119.362 114.554 -0.206 0.000 2.770 175 T HA 0.339 4.683 4.350 -0.009 0.000 0.283 175 T C 0.148 174.721 174.700 -0.212 0.000 0.988 175 T CA -0.503 61.545 62.100 -0.087 0.000 0.957 175 T CB 0.195 69.087 68.868 0.041 0.000 0.930 175 T HN 0.176 nan 8.240 nan 0.000 0.443 176 F N 3.451 123.473 119.950 0.119 0.000 2.377 176 F HA 0.451 4.972 4.527 -0.010 0.000 0.328 176 F C -1.764 174.090 175.800 0.091 0.000 1.094 176 F CA -2.509 55.548 58.000 0.094 0.000 1.093 176 F CB 0.180 39.231 39.000 0.086 0.000 1.214 176 F HN 0.322 nan 8.300 nan 0.000 0.518 177 P HA 0.191 nan 4.420 nan 0.000 0.271 177 P C -0.903 176.517 177.300 0.200 0.000 1.218 177 P CA -0.337 62.868 63.100 0.175 0.000 0.780 177 P CB 0.533 32.318 31.700 0.142 0.000 0.901 178 A N 2.547 125.479 122.820 0.187 0.000 2.483 178 A HA 0.396 4.711 4.320 -0.009 0.000 0.238 178 A C -0.127 177.597 177.584 0.233 0.000 1.070 178 A CA 0.126 52.302 52.037 0.232 0.000 0.770 178 A CB -0.048 19.091 19.000 0.232 0.000 1.008 178 A HN 0.380 nan 8.150 nan 0.000 0.497 179 V N 2.357 122.401 119.914 0.217 0.000 2.914 179 V HA 0.324 4.438 4.120 -0.009 0.000 0.314 179 V C -0.047 176.088 176.094 0.069 0.000 1.084 179 V CA -0.645 61.747 62.300 0.153 0.000 0.963 179 V CB 1.880 33.753 31.823 0.083 0.000 1.025 179 V HN 0.800 nan 8.190 nan 0.000 0.432 180 L N 3.279 124.478 121.223 -0.040 0.000 2.369 180 L HA 0.379 4.713 4.340 -0.009 0.000 0.279 180 L C 0.178 176.951 176.870 -0.163 0.000 1.108 180 L CA 0.426 55.109 54.840 -0.261 0.000 0.852 180 L CB 0.624 42.528 42.059 -0.257 0.000 1.169 180 L HN 0.729 nan 8.230 nan 0.000 0.452 181 Q N 3.410 123.099 119.800 -0.184 0.000 2.490 181 Q HA 0.216 4.551 4.340 -0.009 0.000 0.255 181 Q C -0.541 175.388 176.000 -0.117 0.000 0.997 181 Q CA -0.335 55.403 55.803 -0.109 0.000 0.709 181 Q CB 1.088 29.790 28.738 -0.061 0.000 1.255 181 Q HN 0.722 nan 8.270 nan 0.000 0.486 182 S N 3.865 119.501 115.700 -0.108 0.000 3.858 182 S HA -0.124 4.340 4.470 -0.009 0.000 0.356 182 S C -0.287 174.233 174.600 -0.134 0.000 1.013 182 S CA 0.856 58.997 58.200 -0.098 0.000 1.083 182 S CB -1.162 61.997 63.200 -0.069 0.000 0.883 182 S HN 1.037 nan 8.310 nan 0.000 0.475 183 D N -1.529 118.766 120.400 -0.175 0.000 3.079 183 D HA -0.199 4.435 4.640 -0.009 0.000 0.214 183 D C 0.001 176.140 176.300 -0.267 0.000 1.145 183 D CA 1.808 55.674 54.000 -0.223 0.000 0.958 183 D CB -1.121 39.561 40.800 -0.196 0.000 1.117 183 D HN 0.679 nan 8.370 nan 0.000 0.416 184 L N -1.094 119.971 121.223 -0.263 0.000 2.327 184 L HA 0.534 4.868 4.340 -0.009 0.000 0.258 184 L C -0.137 176.485 176.870 -0.414 0.000 1.024 184 L CA -1.168 53.531 54.840 -0.236 0.000 0.825 184 L CB 1.314 43.310 42.059 -0.106 0.000 1.386 184 L HN -0.242 nan 8.230 nan 0.000 0.417 185 Y N -0.559 119.529 120.300 -0.353 0.000 2.376 185 Y HA 0.558 5.102 4.550 -0.009 0.000 0.325 185 Y C 0.191 175.788 175.900 -0.506 0.000 1.199 185 Y CA -0.350 57.431 58.100 -0.531 0.000 1.206 185 Y CB 2.050 39.966 38.460 -0.906 0.000 1.229 185 Y HN 0.347 nan 8.280 nan 0.000 0.480 186 T N 4.364 118.901 114.554 -0.029 0.000 2.916 186 T HA 0.639 4.984 4.350 -0.009 0.000 0.298 186 T C -1.415 173.416 174.700 0.219 0.000 1.031 186 T CA -0.676 61.495 62.100 0.119 0.000 0.993 186 T CB 1.031 69.945 68.868 0.076 0.000 1.045 186 T HN 0.480 nan 8.240 nan 0.000 0.454 187 L N 0.528 121.927 121.223 0.293 0.000 2.397 187 L HA 1.059 5.393 4.340 -0.009 0.000 0.251 187 L C -0.458 176.542 176.870 0.217 0.000 1.064 187 L CA -0.948 54.044 54.840 0.254 0.000 0.859 187 L CB 1.560 43.786 42.059 0.277 0.000 1.468 187 L HN 0.664 nan 8.230 nan 0.000 0.411 188 S N -0.889 114.966 115.700 0.258 0.000 2.651 188 S HA 0.911 5.376 4.470 -0.009 0.000 0.279 188 S C -0.799 174.056 174.600 0.426 0.000 1.148 188 S CA -0.334 58.028 58.200 0.270 0.000 0.837 188 S CB 1.312 64.623 63.200 0.185 0.000 1.138 188 S HN 1.218 nan 8.310 nan 0.000 0.478 189 S N 0.449 116.401 115.700 0.420 0.000 2.536 189 S HA 0.781 5.245 4.470 -0.009 0.000 0.271 189 S C -0.995 173.911 174.600 0.511 0.000 1.134 189 S CA -0.265 58.226 58.200 0.485 0.000 0.897 189 S CB 1.331 64.806 63.200 0.460 0.000 1.094 189 S HN 1.552 nan 8.310 nan 0.000 0.473 190 S N 2.440 118.365 115.700 0.375 0.000 2.600 190 S HA 0.901 5.366 4.470 -0.009 0.000 0.300 190 S C -0.926 173.549 174.600 -0.208 0.000 1.087 190 S CA -0.711 57.570 58.200 0.135 0.000 0.965 190 S CB 1.591 64.922 63.200 0.219 0.000 1.089 190 S HN 1.254 nan 8.310 nan 0.000 0.496 191 V N 1.608 121.213 119.914 -0.514 0.000 2.971 191 V HA 0.819 4.933 4.120 -0.009 0.000 0.309 191 V C -0.951 174.870 176.094 -0.456 0.000 1.130 191 V CA -0.074 61.822 62.300 -0.674 0.000 0.964 191 V CB 2.288 33.316 31.823 -1.326 0.000 1.029 191 V HN 1.373 nan 8.190 nan 0.000 0.427 192 T N 3.355 117.710 114.554 -0.332 0.000 2.792 192 T HA 0.813 5.158 4.350 -0.009 0.000 0.280 192 T C -0.536 174.048 174.700 -0.194 0.000 0.990 192 T CA -0.298 61.668 62.100 -0.224 0.000 0.960 192 T CB 1.238 70.025 68.868 -0.135 0.000 0.939 192 T HN 1.535 nan 8.240 nan 0.000 0.439 193 V N -0.551 119.270 119.914 -0.156 0.000 3.102 193 V HA 0.827 4.942 4.120 -0.009 0.000 0.312 193 V C -3.151 172.924 176.094 -0.032 0.000 1.135 193 V CA -3.507 58.740 62.300 -0.088 0.000 1.022 193 V CB 1.532 33.313 31.823 -0.070 0.000 1.056 193 V HN 0.619 nan 8.190 nan 0.000 0.436 194 P HA 0.177 nan 4.420 nan 0.000 0.262 194 P C 0.862 178.195 177.300 0.054 0.000 1.182 194 P CA 0.476 63.587 63.100 0.019 0.000 0.761 194 P CB 0.743 32.455 31.700 0.020 0.000 0.795 195 S N 1.516 117.250 115.700 0.056 0.000 2.387 195 S HA -0.159 4.305 4.470 -0.009 0.000 0.230 195 S C 1.884 176.548 174.600 0.107 0.000 1.035 195 S CA 1.666 59.924 58.200 0.096 0.000 1.014 195 S CB -0.613 62.630 63.200 0.072 0.000 0.836 195 S HN 0.491 nan 8.310 nan 0.000 0.466 196 S N 0.997 116.737 115.700 0.068 0.000 2.447 196 S HA -0.082 4.382 4.470 -0.009 0.000 0.233 196 S C 2.172 176.807 174.600 0.058 0.000 1.006 196 S CA 1.411 59.642 58.200 0.051 0.000 0.957 196 S CB -0.422 62.797 63.200 0.031 0.000 0.773 196 S HN 0.876 nan 8.310 nan 0.000 0.507 197 T N -2.966 111.641 114.554 0.088 0.000 3.081 197 T HA 0.073 4.418 4.350 -0.009 0.000 0.255 197 T C -0.089 174.707 174.700 0.160 0.000 1.113 197 T CA -0.191 61.967 62.100 0.097 0.000 1.082 197 T CB -0.101 68.820 68.868 0.089 0.000 0.939 197 T HN 0.447 nan 8.240 nan 0.000 0.506 198 W N 2.554 123.854 121.300 -0.000 0.000 2.739 198 W HA 0.545 5.199 4.660 -0.009 0.000 0.331 198 W C -2.455 174.069 176.519 0.008 0.000 1.049 198 W CA -2.301 55.048 57.345 0.006 0.000 1.234 198 W CB 2.205 31.666 29.460 0.001 0.000 1.404 198 W HN -0.196 nan 8.180 nan 0.000 0.477 199 P HA 0.002 nan 4.420 nan 0.000 0.261 199 P C 1.089 178.094 177.300 -0.492 0.000 1.352 199 P CA 0.653 62.943 63.100 -1.350 0.000 0.891 199 P CB 0.304 31.104 31.700 -1.499 0.000 1.383 200 S N -0.767 114.782 115.700 -0.251 0.000 2.383 200 S HA -0.099 4.365 4.470 -0.009 0.000 0.229 200 S C 0.901 175.463 174.600 -0.063 0.000 1.030 200 S CA 0.845 58.971 58.200 -0.124 0.000 1.002 200 S CB -0.593 62.567 63.200 -0.068 0.000 0.829 200 S HN 0.136 nan 8.310 nan 0.000 0.467 201 E N 1.473 121.666 120.200 -0.012 0.000 2.166 201 E HA 0.332 4.677 4.350 -0.009 0.000 0.275 201 E C -0.575 176.091 176.600 0.111 0.000 0.941 201 E CA -0.237 56.190 56.400 0.046 0.000 0.784 201 E CB 1.731 31.472 29.700 0.068 0.000 1.115 201 E HN 0.236 nan 8.360 nan 0.000 0.399 202 T N 1.265 115.884 114.554 0.108 0.000 2.930 202 T HA 0.225 4.569 4.350 -0.009 0.000 0.306 202 T C -0.352 174.495 174.700 0.246 0.000 1.045 202 T CA -0.273 61.930 62.100 0.171 0.000 1.134 202 T CB 0.290 69.228 68.868 0.117 0.000 0.961 202 T HN 0.123 nan 8.240 nan 0.000 0.545 203 V N 5.057 125.176 119.914 0.343 0.000 2.531 203 V HA 0.515 4.630 4.120 -0.009 0.000 0.301 203 V C -0.002 176.295 176.094 0.338 0.000 1.034 203 V CA -0.750 61.741 62.300 0.319 0.000 0.865 203 V CB 2.212 34.187 31.823 0.253 0.000 0.995 203 V HN 1.057 nan 8.190 nan 0.000 0.424 204 T N 3.384 118.125 114.554 0.312 0.000 2.841 204 T HA 0.357 4.702 4.350 -0.009 0.000 0.285 204 T C -0.345 174.365 174.700 0.018 0.000 0.991 204 T CA -0.405 61.796 62.100 0.168 0.000 0.966 204 T CB 1.227 70.147 68.868 0.087 0.000 0.962 204 T HN 0.967 nan 8.240 nan 0.000 0.438 205 c N 3.600 122.009 118.600 -0.318 0.000 2.307 205 c HA 0.691 5.255 4.570 -0.009 0.000 0.340 205 c C -0.096 173.702 174.090 -0.486 0.000 1.275 205 c CA -1.088 54.697 56.329 -0.907 0.000 1.811 205 c CB -1.305 40.165 42.510 -1.733 0.000 2.372 205 c HN 0.878 nan 8.230 nan 0.000 0.531 206 N N 2.881 121.324 118.700 -0.429 0.000 2.457 206 N HA 0.552 5.286 4.740 -0.009 0.000 0.250 206 N C -1.004 174.354 175.510 -0.254 0.000 0.982 206 N CA -0.453 52.446 53.050 -0.251 0.000 0.941 206 N CB 1.689 40.079 38.487 -0.162 0.000 1.120 206 N HN 0.632 nan 8.380 nan 0.000 0.505 207 V N 1.276 121.063 119.914 -0.212 0.000 2.384 207 V HA 0.765 4.880 4.120 -0.009 0.000 0.287 207 V C -0.127 175.882 176.094 -0.141 0.000 1.020 207 V CA -0.834 61.348 62.300 -0.197 0.000 0.850 207 V CB 1.153 32.850 31.823 -0.210 0.000 0.987 207 V HN 0.768 nan 8.190 nan 0.000 0.436 208 A N 3.338 126.084 122.820 -0.123 0.000 2.330 208 A HA 0.703 5.018 4.320 -0.009 0.000 0.327 208 A C -0.543 177.010 177.584 -0.052 0.000 1.155 208 A CA -0.500 51.488 52.037 -0.081 0.000 0.803 208 A CB 0.782 19.736 19.000 -0.075 0.000 1.208 208 A HN 0.982 nan 8.150 nan 0.000 0.477 209 H N 4.132 123.111 119.070 -0.151 0.000 2.791 209 H HA 0.289 4.839 4.556 -0.010 0.000 0.272 209 H C -2.329 172.942 175.328 -0.096 0.000 1.188 209 H CA -1.856 54.097 56.048 -0.159 0.000 1.436 209 H CB 1.586 31.246 29.762 -0.170 0.000 1.467 209 H HN 0.374 nan 8.280 nan 0.000 0.500 210 P HA -0.113 nan 4.420 nan 0.000 0.216 210 P C 1.398 178.511 177.300 -0.312 0.000 1.150 210 P CA 1.558 64.522 63.100 -0.227 0.000 0.837 210 P CB 0.214 31.819 31.700 -0.158 0.000 0.786 211 A N -0.060 122.448 122.820 -0.519 0.000 2.019 211 A HA -0.139 4.176 4.320 -0.009 0.000 0.219 211 A C 2.046 179.459 177.584 -0.286 0.000 1.164 211 A CA 2.084 53.891 52.037 -0.383 0.000 0.644 211 A CB -1.232 17.549 19.000 -0.365 0.000 0.805 211 A HN 0.355 nan 8.150 nan 0.000 0.449 212 S N -2.389 113.091 115.700 -0.366 0.000 2.593 212 S HA 0.301 4.766 4.470 -0.009 0.000 0.236 212 S C 0.534 175.106 174.600 -0.047 0.000 0.991 212 S CA 0.696 58.854 58.200 -0.070 0.000 0.963 212 S CB -0.257 63.035 63.200 0.153 0.000 0.865 212 S HN 0.682 nan 8.310 nan 0.000 0.488 213 S N 1.274 116.914 115.700 -0.101 0.000 3.533 213 S HA -0.150 4.315 4.470 -0.009 0.000 0.347 213 S C 0.399 174.980 174.600 -0.031 0.000 1.101 213 S CA 1.165 59.328 58.200 -0.061 0.000 1.009 213 S CB -2.518 60.659 63.200 -0.039 0.000 0.916 213 S HN 1.194 nan 8.310 nan 0.000 0.496 214 T N -1.073 113.473 114.554 -0.013 0.000 2.888 214 T HA 0.713 5.057 4.350 -0.009 0.000 0.284 214 T C -0.801 173.893 174.700 -0.009 0.000 1.017 214 T CA -0.838 61.265 62.100 0.006 0.000 1.022 214 T CB 1.859 70.749 68.868 0.037 0.000 1.013 214 T HN 0.233 nan 8.240 nan 0.000 0.465 215 K N 1.793 122.178 120.400 -0.024 0.000 2.422 215 K HA 0.708 5.022 4.320 -0.009 0.000 0.251 215 K C -1.473 175.098 176.600 -0.050 0.000 0.933 215 K CA -1.030 55.231 56.287 -0.044 0.000 0.798 215 K CB 2.767 35.239 32.500 -0.046 0.000 1.238 215 K HN 0.478 nan 8.250 nan 0.000 0.428 216 V N 1.894 121.764 119.914 -0.074 0.000 2.588 216 V HA 0.258 4.372 4.120 -0.009 0.000 0.304 216 V C -1.069 174.969 176.094 -0.093 0.000 1.042 216 V CA -0.882 61.372 62.300 -0.077 0.000 0.877 216 V CB 1.939 33.706 31.823 -0.094 0.000 0.996 216 V HN 0.740 nan 8.190 nan 0.000 0.425 217 D N 3.712 124.070 120.400 -0.070 0.000 2.458 217 D HA 0.238 4.872 4.640 -0.009 0.000 0.258 217 D C -0.319 175.952 176.300 -0.050 0.000 1.134 217 D CA -0.600 53.357 54.000 -0.072 0.000 0.915 217 D CB 1.821 42.593 40.800 -0.046 0.000 1.028 217 D HN 0.282 nan 8.370 nan 0.000 0.508 218 K N 2.143 122.499 120.400 -0.073 0.000 2.263 218 K HA 0.109 4.424 4.320 -0.009 0.000 0.282 218 K C -0.126 176.488 176.600 0.024 0.000 1.089 218 K CA -0.582 55.689 56.287 -0.026 0.000 0.907 218 K CB 0.506 32.978 32.500 -0.046 0.000 1.148 218 K HN 0.053 nan 8.250 nan 0.000 0.470 219 K N 5.218 125.658 120.400 0.068 0.000 2.412 219 K HA 0.097 4.411 4.320 -0.009 0.000 0.281 219 K C -0.293 176.416 176.600 0.182 0.000 1.027 219 K CA -0.411 55.954 56.287 0.130 0.000 0.989 219 K CB 0.428 32.998 32.500 0.116 0.000 0.935 219 K HN 0.495 nan 8.250 nan 0.000 0.475 220 I N 6.600 127.331 120.570 0.270 0.000 2.322 220 I HA 0.060 4.225 4.170 -0.009 0.000 0.292 220 I C 0.308 176.705 176.117 0.467 0.000 1.060 220 I CA -0.370 61.121 61.300 0.319 0.000 1.309 220 I CB 0.232 38.394 38.000 0.270 0.000 1.415 220 I HN 0.387 nan 8.210 nan 0.000 0.492 221 V N 6.555 126.683 119.914 0.357 0.000 2.769 221 V HA 0.722 4.837 4.120 -0.009 0.000 0.312 221 V C -2.432 173.870 176.094 0.347 0.000 1.058 221 V CA -2.062 60.419 62.300 0.301 0.000 0.952 221 V CB 1.439 33.354 31.823 0.152 0.000 1.019 221 V HN 0.486 nan 8.190 nan 0.000 0.445 222 P HA 0.296 nan 4.420 nan 0.000 0.270 222 P C -0.148 177.248 177.300 0.160 0.000 1.227 222 P CA 0.116 63.332 63.100 0.193 0.000 0.788 222 P CB 0.170 31.841 31.700 -0.048 0.000 0.926 223 R N 0.000 120.593 120.500 0.154 0.000 2.786 223 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 223 R CA 0.000 56.164 56.100 0.106 0.000 0.921 223 R CB 0.000 30.342 30.300 0.070 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535