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 3dx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.762 174.900 -0.230 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 2 S N 1.606 117.122 115.700 -0.308 0.000 2.586 2 S HA 0.761 5.229 4.470 -0.003 0.000 0.274 2 S C -0.788 173.508 174.600 -0.506 0.000 1.281 2 S CA -0.370 57.675 58.200 -0.258 0.000 1.035 2 S CB 0.901 64.019 63.200 -0.136 0.000 0.962 2 S HN 0.500 nan 8.310 nan 0.000 0.512 3 H N 0.241 119.315 119.070 0.006 0.000 2.985 3 H HA 0.638 5.193 4.556 -0.003 0.000 0.360 3 H C -0.658 174.689 175.328 0.033 0.000 1.221 3 H CA -0.697 55.361 56.048 0.016 0.000 1.121 3 H CB 1.997 31.761 29.762 0.004 0.000 1.854 3 H HN 0.712 nan 8.280 nan 0.000 0.551 4 S N 0.892 116.707 115.700 0.192 0.000 2.549 4 S HA 0.628 5.096 4.470 -0.003 0.000 0.280 4 S C -0.656 174.031 174.600 0.146 0.000 1.109 4 S CA -0.929 57.353 58.200 0.137 0.000 0.905 4 S CB 2.683 65.937 63.200 0.090 0.000 1.081 4 S HN 0.597 nan 8.310 nan 0.000 0.477 5 M N 2.417 122.091 119.600 0.124 0.000 2.395 5 M HA 0.636 5.114 4.480 -0.003 0.000 0.307 5 M C -1.485 174.836 176.300 0.035 0.000 1.091 5 M CA -0.412 54.965 55.300 0.129 0.000 0.919 5 M CB 1.574 34.266 32.600 0.154 0.000 1.662 5 M HN 0.759 nan 8.290 nan 0.000 0.440 6 R N 3.356 123.834 120.500 -0.037 0.000 2.621 6 R HA 0.437 4.775 4.340 -0.003 0.000 0.284 6 R C -2.170 173.828 176.300 -0.503 0.000 0.998 6 R CA -0.522 55.399 56.100 -0.298 0.000 0.895 6 R CB 2.007 32.119 30.300 -0.313 0.000 1.195 6 R HN 0.712 nan 8.270 nan 0.000 0.450 7 Y N 1.855 121.822 120.300 -0.555 0.000 2.377 7 Y HA 0.503 5.051 4.550 -0.003 0.000 0.339 7 Y C -0.198 175.370 175.900 -0.553 0.000 1.011 7 Y CA -0.549 57.317 58.100 -0.390 0.000 1.093 7 Y CB 1.496 39.686 38.460 -0.450 0.000 1.201 7 Y HN 0.353 nan 8.280 nan 0.000 0.455 8 F N 2.944 123.038 119.950 0.240 0.000 2.477 8 F HA 0.437 4.963 4.527 -0.002 0.000 0.335 8 F C -1.051 174.930 175.800 0.301 0.000 1.130 8 F CA -1.209 56.905 58.000 0.190 0.000 0.948 8 F CB 0.881 39.969 39.000 0.147 0.000 1.154 8 F HN 0.290 nan 8.300 nan 0.000 0.439 9 Y N 1.072 121.440 120.300 0.113 0.000 2.361 9 Y HA 0.592 5.140 4.550 -0.004 0.000 0.332 9 Y C 0.242 176.083 175.900 -0.099 0.000 1.101 9 Y CA -1.886 56.125 58.100 -0.148 0.000 1.137 9 Y CB 1.950 40.280 38.460 -0.216 0.000 1.207 9 Y HN 0.394 nan 8.280 nan 0.000 0.463 10 T N 2.425 116.931 114.554 -0.080 0.000 2.881 10 T HA 0.722 5.070 4.350 -0.003 0.000 0.291 10 T C -0.742 173.942 174.700 -0.027 0.000 0.990 10 T CA -0.697 61.403 62.100 0.000 0.000 0.976 10 T CB 1.123 69.996 68.868 0.009 0.000 0.970 10 T HN 0.673 nan 8.240 nan 0.000 0.438 11 A N 4.415 127.321 122.820 0.143 0.000 2.311 11 A HA 0.797 5.115 4.320 -0.003 0.000 0.306 11 A C -0.392 177.310 177.584 0.197 0.000 1.189 11 A CA -0.725 51.466 52.037 0.257 0.000 0.791 11 A CB 0.828 20.089 19.000 0.435 0.000 1.172 11 A HN 0.809 nan 8.150 nan 0.000 0.481 12 M N 4.052 123.744 119.600 0.153 0.000 2.134 12 M HA 0.383 4.861 4.480 -0.003 0.000 0.310 12 M C -0.025 176.341 176.300 0.110 0.000 0.966 12 M CA -0.322 55.044 55.300 0.111 0.000 0.922 12 M CB 1.531 34.169 32.600 0.063 0.000 1.537 12 M HN 0.821 nan 8.290 nan 0.000 0.424 13 S N 5.583 121.356 115.700 0.121 0.000 2.603 13 S HA 0.586 5.054 4.470 -0.003 0.000 0.268 13 S C -0.124 174.514 174.600 0.064 0.000 1.317 13 S CA -0.528 57.736 58.200 0.108 0.000 1.012 13 S CB 0.775 64.064 63.200 0.147 0.000 0.926 13 S HN 0.895 nan 8.310 nan 0.000 0.539 14 R N -0.523 120.009 120.500 0.054 0.000 2.797 14 R HA 0.339 4.677 4.340 -0.003 0.000 0.230 14 R C -3.443 172.875 176.300 0.031 0.000 1.591 14 R CA -1.449 54.669 56.100 0.030 0.000 1.501 14 R CB -0.304 30.012 30.300 0.026 0.000 1.524 14 R HN 0.351 nan 8.270 nan 0.000 0.711 15 P HA 0.034 nan 4.420 nan 0.000 0.262 15 P C 0.975 178.288 177.300 0.022 0.000 1.182 15 P CA 1.742 64.862 63.100 0.034 0.000 0.761 15 P CB 0.911 32.635 31.700 0.040 0.000 0.795 16 G N 3.119 111.932 108.800 0.021 0.000 2.199 16 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.254 16 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.254 16 G C 0.600 175.508 174.900 0.014 0.000 0.982 16 G CA -0.237 44.872 45.100 0.015 0.000 0.632 16 G HN 0.577 nan 8.290 nan 0.000 0.529 17 R N 0.169 120.679 120.500 0.016 0.000 2.727 17 R HA 0.506 4.844 4.340 -0.003 0.000 0.410 17 R C 1.012 177.324 176.300 0.019 0.000 1.101 17 R CA 0.360 56.468 56.100 0.014 0.000 1.045 17 R CB 0.662 30.969 30.300 0.011 0.000 1.380 17 R HN 1.490 nan 8.270 nan 0.000 0.587 18 G N 1.040 109.853 108.800 0.022 0.000 2.660 18 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.247 18 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.247 18 G C -0.745 174.175 174.900 0.035 0.000 1.328 18 G CA -0.905 44.210 45.100 0.025 0.000 0.884 18 G HN 0.131 nan 8.290 nan 0.000 0.531 19 E N 0.886 121.109 120.200 0.039 0.000 2.374 19 E HA 0.408 4.756 4.350 -0.003 0.000 0.260 19 E C -2.022 174.620 176.600 0.069 0.000 1.101 19 E CA -1.323 55.108 56.400 0.051 0.000 0.907 19 E CB 0.258 29.987 29.700 0.048 0.000 1.014 19 E HN 0.263 nan 8.360 nan 0.000 0.427 20 P HA -0.011 nan 4.420 nan 0.000 0.264 20 P C -0.115 177.268 177.300 0.139 0.000 1.183 20 P CA 0.373 63.542 63.100 0.115 0.000 0.763 20 P CB 0.376 32.162 31.700 0.142 0.000 0.807 21 R N 3.317 123.893 120.500 0.125 0.000 2.491 21 R HA 0.319 4.657 4.340 -0.003 0.000 0.283 21 R C -0.999 175.427 176.300 0.210 0.000 1.072 21 R CA -0.227 55.953 56.100 0.133 0.000 1.048 21 R CB -0.006 30.337 30.300 0.072 0.000 0.983 21 R HN 0.369 nan 8.270 nan 0.000 0.450 22 F N 6.122 126.120 119.950 0.080 0.000 2.477 22 F HA 0.505 5.031 4.527 -0.002 0.000 0.335 22 F C -1.136 174.737 175.800 0.122 0.000 1.130 22 F CA -0.754 57.299 58.000 0.089 0.000 0.948 22 F CB 0.933 39.989 39.000 0.093 0.000 1.154 22 F HN 0.344 nan 8.300 nan 0.000 0.439 23 I N 4.826 125.077 120.570 -0.531 0.000 2.569 23 I HA 0.435 4.603 4.170 -0.003 0.000 0.296 23 I C -0.705 175.080 176.117 -0.553 0.000 1.028 23 I CA -0.544 60.554 61.300 -0.337 0.000 1.082 23 I CB 2.538 40.451 38.000 -0.144 0.000 1.264 23 I HN 0.502 nan 8.210 nan 0.000 0.429 24 T N 5.109 119.536 114.554 -0.211 0.000 2.848 24 T HA 0.583 4.931 4.350 -0.003 0.000 0.285 24 T C -0.667 174.107 174.700 0.122 0.000 0.995 24 T CA -0.556 61.517 62.100 -0.043 0.000 0.970 24 T CB 1.874 70.738 68.868 -0.007 0.000 0.976 24 T HN 0.397 nan 8.240 nan 0.000 0.441 25 V N 0.429 120.476 119.914 0.223 0.000 2.680 25 V HA 1.050 5.168 4.120 -0.003 0.000 0.309 25 V C 0.080 176.320 176.094 0.244 0.000 1.052 25 V CA -0.877 61.518 62.300 0.159 0.000 0.908 25 V CB 1.722 33.624 31.823 0.133 0.000 1.001 25 V HN 0.974 nan 8.190 nan 0.000 0.431 26 G N 2.226 110.955 108.800 -0.119 0.000 2.452 26 G HA2 0.700 4.659 3.960 -0.003 0.000 0.324 26 G HA3 0.700 4.659 3.960 -0.003 0.000 0.324 26 G C -1.907 172.806 174.900 -0.311 0.000 1.214 26 G CA -0.629 44.238 45.100 -0.389 0.000 0.947 26 G HN 0.659 nan 8.290 nan 0.000 0.478 27 Y N 0.327 120.752 120.300 0.208 0.000 2.499 27 Y HA 0.530 5.078 4.550 -0.003 0.000 0.347 27 Y C -0.065 176.139 175.900 0.507 0.000 0.987 27 Y CA -0.804 57.570 58.100 0.456 0.000 1.044 27 Y CB 2.887 41.565 38.460 0.363 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.461 28 V N 4.184 124.464 119.914 0.610 0.000 2.384 28 V HA 0.282 4.400 4.120 -0.003 0.000 0.287 28 V C -0.219 176.105 176.094 0.384 0.000 1.020 28 V CA -0.759 61.744 62.300 0.339 0.000 0.850 28 V CB 0.904 32.789 31.823 0.104 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.358 123.943 120.400 0.308 0.000 3.608 29 D HA -0.239 4.399 4.640 -0.003 0.000 0.152 29 D C 0.446 176.933 176.300 0.312 0.000 0.971 29 D CA 1.748 55.909 54.000 0.269 0.000 1.072 29 D CB -0.291 40.691 40.800 0.302 0.000 0.507 29 D HN 0.708 nan 8.370 nan 0.000 0.520 30 D N 0.771 121.381 120.400 0.350 0.000 2.491 30 D HA 0.157 4.796 4.640 -0.003 0.000 0.228 30 D C -0.333 176.411 176.300 0.740 0.000 1.183 30 D CA 0.390 54.648 54.000 0.429 0.000 0.827 30 D CB 0.147 41.079 40.800 0.220 0.000 0.989 30 D HN 0.045 nan 8.370 nan 0.000 0.494 31 T N 1.405 116.393 114.554 0.724 0.000 2.809 31 T HA 0.248 4.597 4.350 -0.003 0.000 0.296 31 T C 0.053 175.002 174.700 0.414 0.000 1.015 31 T CA -0.622 61.818 62.100 0.566 0.000 0.954 31 T CB 1.708 70.881 68.868 0.509 0.000 0.950 31 T HN -0.011 nan 8.240 nan 0.000 0.450 32 L N 5.024 126.273 121.223 0.043 0.000 2.499 32 L HA 0.328 4.667 4.340 -0.003 0.000 0.273 32 L C 0.402 177.212 176.870 -0.100 0.000 1.195 32 L CA 0.494 55.047 54.840 -0.479 0.000 0.882 32 L CB -0.116 41.646 42.059 -0.496 0.000 1.133 32 L HN 0.758 nan 8.230 nan 0.000 0.483 33 F N 4.048 123.832 119.950 -0.278 0.000 2.834 33 F HA 0.622 5.147 4.527 -0.003 0.000 0.332 33 F C -0.510 175.169 175.800 -0.201 0.000 1.056 33 F CA -0.474 57.332 58.000 -0.323 0.000 1.178 33 F CB 0.183 38.925 39.000 -0.429 0.000 1.037 33 F HN 0.132 nan 8.300 nan 0.000 0.580 34 V N 1.487 121.019 119.914 -0.636 0.000 3.120 34 V HA 0.516 4.634 4.120 -0.003 0.000 0.303 34 V C -1.205 174.775 176.094 -0.191 0.000 1.238 34 V CA -0.993 61.124 62.300 -0.306 0.000 1.008 34 V CB 2.365 34.057 31.823 -0.219 0.000 1.064 34 V HN 0.332 nan 8.190 nan 0.000 0.434 35 R N 1.991 122.476 120.500 -0.024 0.000 2.771 35 R HA 0.733 5.071 4.340 -0.003 0.000 0.274 35 R C -2.498 173.894 176.300 0.153 0.000 0.987 35 R CA -0.478 55.636 56.100 0.023 0.000 0.908 35 R CB 2.517 32.793 30.300 -0.041 0.000 1.213 35 R HN 0.654 nan 8.270 nan 0.000 0.468 36 F N 2.269 122.214 119.950 -0.008 0.000 2.581 36 F HA 0.391 4.916 4.527 -0.004 0.000 0.311 36 F C -1.720 174.072 175.800 -0.013 0.000 1.113 36 F CA -0.599 57.411 58.000 0.017 0.000 0.935 36 F CB 2.032 41.069 39.000 0.062 0.000 1.232 36 F HN 0.499 nan 8.300 nan 0.000 0.445 37 D N 2.604 122.595 120.400 -0.682 0.000 2.686 37 D HA 0.190 4.828 4.640 -0.003 0.000 0.249 37 D C 0.457 176.398 176.300 -0.599 0.000 1.260 37 D CA 0.034 53.787 54.000 -0.412 0.000 0.910 37 D CB 2.166 42.829 40.800 -0.229 0.000 1.323 37 D HN 0.529 nan 8.370 nan 0.000 0.561 38 S N 2.394 117.959 115.700 -0.226 0.000 2.442 38 S HA -0.153 4.315 4.470 -0.003 0.000 0.236 38 S C 0.917 175.474 174.600 -0.072 0.000 1.007 38 S CA 0.815 58.982 58.200 -0.054 0.000 0.965 38 S CB 0.078 63.417 63.200 0.233 0.000 0.773 38 S HN 0.386 nan 8.310 nan 0.000 0.504 39 D N 1.969 122.320 120.400 -0.082 0.000 2.340 39 D HA 0.428 5.066 4.640 -0.003 0.000 0.220 39 D C 0.764 177.009 176.300 -0.092 0.000 1.039 39 D CA 0.390 54.353 54.000 -0.062 0.000 0.866 39 D CB 0.122 40.898 40.800 -0.040 0.000 0.913 39 D HN 0.605 nan 8.370 nan 0.000 0.523 40 A N -0.100 122.628 122.820 -0.153 0.000 2.425 40 A HA 0.192 4.510 4.320 -0.003 0.000 0.242 40 A C 1.666 179.187 177.584 -0.105 0.000 1.077 40 A CA -0.026 51.923 52.037 -0.146 0.000 0.781 40 A CB 0.393 19.265 19.000 -0.213 0.000 1.020 40 A HN 0.095 nan 8.150 nan 0.000 0.494 41 T N 0.923 115.428 114.554 -0.082 0.000 2.720 41 T HA -0.052 4.296 4.350 -0.003 0.000 0.268 41 T C 0.717 175.387 174.700 -0.051 0.000 1.037 41 T CA 2.157 64.223 62.100 -0.057 0.000 1.144 41 T CB -0.102 68.736 68.868 -0.050 0.000 0.864 41 T HN 0.532 nan 8.240 nan 0.000 0.444 42 S N 1.596 117.259 115.700 -0.061 0.000 2.279 42 S HA 0.361 4.829 4.470 -0.003 0.000 0.176 42 S C -2.814 171.752 174.600 -0.057 0.000 1.554 42 S CA -1.078 57.097 58.200 -0.042 0.000 1.242 42 S CB 1.341 64.525 63.200 -0.026 0.000 1.163 42 S HN 0.129 nan 8.310 nan 0.000 0.449 43 P HA 0.224 nan 4.420 nan 0.000 0.262 43 P C -0.250 177.054 177.300 0.008 0.000 1.199 43 P CA 0.092 63.070 63.100 -0.204 0.000 0.763 43 P CB 0.302 31.844 31.700 -0.264 0.000 0.790 44 R N 1.305 121.803 120.500 -0.004 0.000 2.734 44 R HA 0.525 4.863 4.340 -0.003 0.000 0.271 44 R C -1.038 175.470 176.300 0.347 0.000 1.021 44 R CA -1.167 55.087 56.100 0.255 0.000 0.893 44 R CB 0.910 31.292 30.300 0.137 0.000 1.244 44 R HN -0.050 nan 8.270 nan 0.000 0.464 45 K N 1.567 122.252 120.400 0.475 0.000 2.412 45 K HA 0.108 4.427 4.320 -0.003 0.000 0.281 45 K C -0.688 176.089 176.600 0.295 0.000 1.027 45 K CA 0.337 56.901 56.287 0.461 0.000 0.989 45 K CB 0.716 33.528 32.500 0.520 0.000 0.935 45 K HN 0.609 nan 8.250 nan 0.000 0.475 46 E N 3.736 124.023 120.200 0.145 0.000 2.238 46 E HA 0.300 4.649 4.350 -0.003 0.000 0.267 46 E C -2.433 174.102 176.600 -0.108 0.000 0.887 46 E CA -2.140 54.181 56.400 -0.131 0.000 0.769 46 E CB 2.123 31.749 29.700 -0.124 0.000 1.187 46 E HN 0.309 nan 8.360 nan 0.000 0.416 47 P HA 0.150 nan 4.420 nan 0.000 0.275 47 P C -0.266 176.943 177.300 -0.152 0.000 1.227 47 P CA -0.348 62.679 63.100 -0.121 0.000 0.781 47 P CB 1.016 32.578 31.700 -0.230 0.000 0.906 48 R N 0.731 121.137 120.500 -0.156 0.000 2.549 48 R HA 0.498 4.837 4.340 -0.003 0.000 0.361 48 R C 0.105 176.277 176.300 -0.212 0.000 0.969 48 R CA -0.286 55.711 56.100 -0.172 0.000 1.158 48 R CB 0.661 30.862 30.300 -0.164 0.000 1.456 48 R HN 0.542 nan 8.270 nan 0.000 0.540 49 A N 1.095 123.710 122.820 -0.342 0.000 2.475 49 A HA 0.641 4.959 4.320 -0.003 0.000 0.301 49 A C -2.218 175.048 177.584 -0.531 0.000 1.059 49 A CA -1.319 50.418 52.037 -0.499 0.000 0.710 49 A CB 1.958 20.422 19.000 -0.893 0.000 1.288 49 A HN -0.193 nan 8.150 nan 0.000 0.408 50 P HA -0.123 nan 4.420 nan 0.000 0.217 50 P C 1.354 178.579 177.300 -0.125 0.000 1.150 50 P CA 1.444 64.445 63.100 -0.166 0.000 0.832 50 P CB -0.102 31.577 31.700 -0.035 0.000 0.787 51 W N -1.103 120.196 121.300 -0.001 0.000 2.699 51 W HA 0.086 4.744 4.660 -0.004 0.000 0.249 51 W C 1.118 177.627 176.519 -0.018 0.000 1.280 51 W CA -0.066 57.272 57.345 -0.012 0.000 1.345 51 W CB -1.245 28.195 29.460 -0.032 0.000 1.128 51 W HN -0.089 nan 8.180 nan 0.000 0.642 52 I N 1.565 121.968 120.570 -0.279 0.000 3.603 52 I HA -0.035 4.133 4.170 -0.003 0.000 0.297 52 I C 2.176 178.358 176.117 0.109 0.000 1.269 52 I CA 0.860 62.084 61.300 -0.128 0.000 1.361 52 I CB -0.254 37.583 38.000 -0.271 0.000 1.063 52 I HN -0.135 nan 8.210 nan 0.000 0.448 53 E N 0.309 120.544 120.200 0.058 0.000 2.204 53 E HA -0.278 4.071 4.350 -0.003 0.000 0.195 53 E C 1.772 178.464 176.600 0.153 0.000 0.990 53 E CA 1.234 57.695 56.400 0.101 0.000 0.821 53 E CB -0.134 29.560 29.700 -0.010 0.000 0.750 53 E HN 0.691 nan 8.360 nan 0.000 0.477 54 Q N 0.977 120.847 119.800 0.116 0.000 2.472 54 Q HA -0.019 4.319 4.340 -0.003 0.000 0.208 54 Q C -0.017 176.037 176.000 0.090 0.000 0.958 54 Q CA 0.399 56.264 55.803 0.103 0.000 0.932 54 Q CB 0.093 28.884 28.738 0.087 0.000 1.007 54 Q HN 0.033 nan 8.270 nan 0.000 0.508 55 E N 1.979 122.202 120.200 0.039 0.000 2.384 55 E HA 0.154 4.502 4.350 -0.003 0.000 0.266 55 E C 0.299 176.964 176.600 0.107 0.000 1.012 55 E CA 0.500 56.806 56.400 -0.155 0.000 0.901 55 E CB 0.708 29.814 29.700 -0.990 0.000 0.967 55 E HN 0.368 nan 8.360 nan 0.000 0.435 56 G N 3.148 112.009 108.800 0.102 0.000 2.651 56 G HA2 0.121 4.079 3.960 -0.003 0.000 0.260 56 G HA3 0.121 4.079 3.960 -0.003 0.000 0.260 56 G C -1.369 173.725 174.900 0.324 0.000 1.216 56 G CA -0.911 44.308 45.100 0.199 0.000 0.913 56 G HN 0.308 nan 8.290 nan 0.000 0.535 57 P HA -0.125 nan 4.420 nan 0.000 0.217 57 P C 1.085 178.552 177.300 0.277 0.000 1.148 57 P CA 1.349 64.648 63.100 0.332 0.000 0.828 57 P CB 0.246 32.065 31.700 0.198 0.000 0.783 58 E N -0.772 119.543 120.200 0.192 0.000 2.077 58 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 58 E C 2.184 178.854 176.600 0.118 0.000 0.989 58 E CA 0.971 57.451 56.400 0.134 0.000 0.800 58 E CB -1.447 28.313 29.700 0.101 0.000 0.746 58 E HN 0.320 nan 8.360 nan 0.000 0.452 59 Y N -0.126 120.147 120.300 -0.045 0.000 2.081 59 Y HA -0.308 4.240 4.550 -0.003 0.000 0.280 59 Y C 1.704 177.460 175.900 -0.240 0.000 1.163 59 Y CA 1.877 59.851 58.100 -0.210 0.000 1.135 59 Y CB -0.303 37.909 38.460 -0.413 0.000 0.970 59 Y HN 0.070 nan 8.280 nan 0.000 0.498 60 W N 0.594 122.096 121.300 0.338 0.000 2.388 60 W HA -0.145 4.513 4.660 -0.004 0.000 0.294 60 W C 2.206 178.782 176.519 0.096 0.000 1.212 60 W CA 0.912 58.394 57.345 0.228 0.000 1.271 60 W CB -0.396 29.190 29.460 0.211 0.000 1.126 60 W HN 0.059 nan 8.180 nan 0.000 0.535 61 D N -0.110 120.448 120.400 0.263 0.000 2.097 61 D HA -0.175 4.463 4.640 -0.003 0.000 0.195 61 D C 1.996 178.330 176.300 0.058 0.000 0.989 61 D CA 1.392 55.480 54.000 0.147 0.000 0.827 61 D CB -0.510 40.361 40.800 0.118 0.000 0.966 61 D HN 0.101 nan 8.370 nan 0.000 0.456 62 R N 0.681 121.179 120.500 -0.004 0.000 2.075 62 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 62 R C 1.984 178.212 176.300 -0.120 0.000 1.126 62 R CA 1.105 57.163 56.100 -0.070 0.000 0.963 62 R CB 0.131 30.371 30.300 -0.100 0.000 0.858 62 R HN 0.016 nan 8.270 nan 0.000 0.435 63 E N -0.331 119.755 120.200 -0.189 0.000 2.110 63 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 63 E C 1.943 178.501 176.600 -0.070 0.000 0.988 63 E CA 1.713 57.997 56.400 -0.193 0.000 0.804 63 E CB -0.212 29.297 29.700 -0.318 0.000 0.745 63 E HN 0.383 nan 8.360 nan 0.000 0.458 64 T N 1.241 115.822 114.554 0.045 0.000 2.746 64 T HA -0.185 4.163 4.350 -0.003 0.000 0.267 64 T C 1.890 176.562 174.700 -0.047 0.000 1.039 64 T CA 1.596 63.743 62.100 0.079 0.000 1.142 64 T CB -0.124 68.861 68.868 0.196 0.000 0.866 64 T HN 0.052 nan 8.240 nan 0.000 0.444 65 Q N 0.891 120.667 119.800 -0.040 0.000 2.084 65 Q HA 0.019 4.357 4.340 -0.003 0.000 0.202 65 Q C 2.050 177.969 176.000 -0.134 0.000 0.978 65 Q CA 1.417 57.180 55.803 -0.067 0.000 0.844 65 Q CB -0.652 28.061 28.738 -0.042 0.000 0.898 65 Q HN 0.579 nan 8.270 nan 0.000 0.426 66 I N -0.250 120.229 120.570 -0.151 0.000 2.163 66 I HA -0.324 3.844 4.170 -0.003 0.000 0.243 66 I C 2.160 178.112 176.117 -0.276 0.000 1.085 66 I CA 1.477 62.671 61.300 -0.177 0.000 1.347 66 I CB -0.343 37.560 38.000 -0.161 0.000 1.044 66 I HN 0.132 nan 8.210 nan 0.000 0.408 67 S N 0.316 115.773 115.700 -0.404 0.000 2.383 67 S HA -0.139 4.329 4.470 -0.003 0.000 0.227 67 S C 1.937 176.069 174.600 -0.780 0.000 1.026 67 S CA 1.065 58.816 58.200 -0.748 0.000 0.981 67 S CB -0.138 62.233 63.200 -1.381 0.000 0.818 67 S HN 0.358 nan 8.310 nan 0.000 0.472 68 K N 0.717 120.828 120.400 -0.483 0.000 2.057 68 K HA -0.059 4.259 4.320 -0.003 0.000 0.207 68 K C 2.282 178.746 176.600 -0.227 0.000 1.049 68 K CA 1.544 57.698 56.287 -0.222 0.000 0.931 68 K CB -0.576 31.891 32.500 -0.055 0.000 0.714 68 K HN 0.304 nan 8.250 nan 0.000 0.440 69 T N 1.692 116.116 114.554 -0.217 0.000 2.746 69 T HA -0.097 4.252 4.350 -0.003 0.000 0.267 69 T C 1.620 176.180 174.700 -0.232 0.000 1.039 69 T CA 1.203 63.196 62.100 -0.178 0.000 1.142 69 T CB -0.231 68.558 68.868 -0.133 0.000 0.866 69 T HN 0.189 nan 8.240 nan 0.000 0.444 70 N N 0.899 119.396 118.700 -0.339 0.000 2.166 70 N HA -0.106 4.632 4.740 -0.003 0.000 0.186 70 N C 2.305 177.370 175.510 -0.741 0.000 1.019 70 N CA 1.741 54.550 53.050 -0.400 0.000 0.856 70 N CB -0.704 37.428 38.487 -0.591 0.000 0.993 70 N HN 0.583 nan 8.380 nan 0.000 0.426 71 T N 0.053 114.010 114.554 -0.996 0.000 2.788 71 T HA -0.123 4.225 4.350 -0.003 0.000 0.268 71 T C 1.671 176.209 174.700 -0.270 0.000 1.044 71 T CA 1.000 62.626 62.100 -0.791 0.000 1.139 71 T CB 0.042 68.741 68.868 -0.282 0.000 0.867 71 T HN 0.030 nan 8.240 nan 0.000 0.454 72 Q N 0.691 120.373 119.800 -0.196 0.000 2.079 72 Q HA -0.024 4.314 4.340 -0.003 0.000 0.200 72 Q C 2.664 178.609 176.000 -0.092 0.000 0.974 72 Q CA 1.975 57.717 55.803 -0.101 0.000 0.840 72 Q CB -1.302 27.385 28.738 -0.086 0.000 0.898 72 Q HN 0.601 nan 8.270 nan 0.000 0.430 73 T N 0.616 115.100 114.554 -0.118 0.000 2.684 73 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 73 T C 1.655 176.227 174.700 -0.213 0.000 1.036 73 T CA 1.383 63.387 62.100 -0.160 0.000 1.148 73 T CB -0.380 68.379 68.868 -0.180 0.000 0.863 73 T HN 0.299 nan 8.240 nan 0.000 0.436 74 Y N 0.983 121.232 120.300 -0.086 0.000 2.395 74 Y HA 0.095 4.643 4.550 -0.003 0.000 0.293 74 Y C 2.625 178.547 175.900 0.037 0.000 1.123 74 Y CA 0.458 58.578 58.100 0.033 0.000 1.227 74 Y CB -0.118 38.442 38.460 0.167 0.000 1.012 74 Y HN 0.044 nan 8.280 nan 0.000 0.552 75 R N -0.072 120.491 120.500 0.104 0.000 2.081 75 R HA -0.191 4.148 4.340 -0.003 0.000 0.235 75 R C 2.025 178.330 176.300 0.008 0.000 1.131 75 R CA 1.642 57.783 56.100 0.068 0.000 0.960 75 R CB -0.197 30.130 30.300 0.044 0.000 0.856 75 R HN 0.226 nan 8.270 nan 0.000 0.436 76 E N 0.913 121.089 120.200 -0.041 0.000 2.077 76 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 76 E C 1.313 177.839 176.600 -0.123 0.000 0.989 76 E CA 1.607 57.959 56.400 -0.080 0.000 0.800 76 E CB -0.095 29.548 29.700 -0.095 0.000 0.746 76 E HN 0.346 nan 8.360 nan 0.000 0.452 77 N N -0.429 118.183 118.700 -0.146 0.000 2.149 77 N HA -0.159 4.579 4.740 -0.003 0.000 0.188 77 N C 1.785 177.190 175.510 -0.175 0.000 1.019 77 N CA 1.029 53.960 53.050 -0.198 0.000 0.857 77 N CB -0.128 38.231 38.487 -0.214 0.000 0.997 77 N HN 0.146 nan 8.380 nan 0.000 0.426 78 L N 0.958 122.155 121.223 -0.044 0.000 2.046 78 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 78 L C 2.470 179.303 176.870 -0.063 0.000 1.077 78 L CA 1.168 56.016 54.840 0.012 0.000 0.747 78 L CB -0.231 41.901 42.059 0.121 0.000 0.896 78 L HN 0.161 nan 8.230 nan 0.000 0.432 79 R N -0.957 119.498 120.500 -0.075 0.000 2.081 79 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 79 R C 2.239 178.428 176.300 -0.183 0.000 1.131 79 R CA 1.822 57.868 56.100 -0.091 0.000 0.960 79 R CB -0.667 29.593 30.300 -0.067 0.000 0.856 79 R HN 0.337 nan 8.270 nan 0.000 0.436 80 T N 1.043 115.425 114.554 -0.286 0.000 2.746 80 T HA -0.118 4.231 4.350 -0.003 0.000 0.267 80 T C 1.974 176.244 174.700 -0.718 0.000 1.039 80 T CA 1.384 63.175 62.100 -0.514 0.000 1.142 80 T CB -0.232 68.273 68.868 -0.605 0.000 0.866 80 T HN 0.369 nan 8.240 nan 0.000 0.444 81 A N 1.365 123.821 122.820 -0.606 0.000 1.940 81 A HA -0.027 4.291 4.320 -0.003 0.000 0.219 81 A C 2.306 179.720 177.584 -0.283 0.000 1.176 81 A CA 1.215 52.889 52.037 -0.605 0.000 0.631 81 A CB -0.919 17.516 19.000 -0.942 0.000 0.814 81 A HN 0.481 nan 8.150 nan 0.000 0.446 82 L N -1.100 120.008 121.223 -0.192 0.000 2.042 82 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 82 L C 2.945 179.802 176.870 -0.022 0.000 1.076 82 L CA 1.708 56.507 54.840 -0.070 0.000 0.749 82 L CB -0.532 41.499 42.059 -0.046 0.000 0.893 82 L HN 0.408 nan 8.230 nan 0.000 0.432 83 R N -1.092 119.364 120.500 -0.073 0.000 2.070 83 R HA -0.172 4.167 4.340 -0.003 0.000 0.233 83 R C 2.340 178.690 176.300 0.083 0.000 1.137 83 R CA 1.404 57.505 56.100 0.001 0.000 0.945 83 R CB -0.515 29.780 30.300 -0.008 0.000 0.845 83 R HN 0.241 nan 8.270 nan 0.000 0.430 84 Y N -0.508 119.677 120.300 -0.192 0.000 2.256 84 Y HA -0.196 4.352 4.550 -0.004 0.000 0.288 84 Y C 1.470 177.117 175.900 -0.422 0.000 1.155 84 Y CA 0.726 58.620 58.100 -0.343 0.000 1.203 84 Y CB -0.501 37.658 38.460 -0.502 0.000 0.980 84 Y HN 0.125 nan 8.280 nan 0.000 0.530 85 Y N -0.149 120.209 120.300 0.096 0.000 2.555 85 Y HA 0.184 4.735 4.550 0.000 0.000 0.259 85 Y C 0.327 176.262 175.900 0.059 0.000 1.179 85 Y CA -0.812 57.335 58.100 0.078 0.000 1.230 85 Y CB -0.472 38.048 38.460 0.101 0.000 1.146 85 Y HN 0.063 nan 8.280 nan 0.000 0.526 86 N N 1.378 120.162 118.700 0.140 0.000 2.725 86 N HA -0.238 4.501 4.740 -0.003 0.000 0.251 86 N C -0.608 174.967 175.510 0.108 0.000 1.031 86 N CA 0.739 53.847 53.050 0.098 0.000 0.720 86 N CB -1.255 37.281 38.487 0.081 0.000 0.930 86 N HN 0.548 nan 8.380 nan 0.000 0.543 87 Q N -0.121 119.743 119.800 0.107 0.000 2.235 87 Q HA 0.430 4.769 4.340 -0.003 0.000 0.256 87 Q C 0.299 176.352 176.000 0.089 0.000 0.951 87 Q CA -0.509 55.357 55.803 0.105 0.000 0.890 87 Q CB 1.627 30.412 28.738 0.078 0.000 1.279 87 Q HN 0.301 nan 8.270 nan 0.000 0.444 88 S N 0.988 116.753 115.700 0.108 0.000 2.573 88 S HA -0.037 4.432 4.470 -0.003 0.000 0.277 88 S C 0.518 175.187 174.600 0.114 0.000 1.346 88 S CA 0.009 58.267 58.200 0.096 0.000 1.034 88 S CB 0.529 63.784 63.200 0.091 0.000 0.879 88 S HN 0.641 nan 8.310 nan 0.000 0.528 89 E N 2.204 122.454 120.200 0.085 0.000 2.502 89 E HA 0.070 4.418 4.350 -0.003 0.000 0.194 89 E C 1.708 178.361 176.600 0.089 0.000 1.062 89 E CA 0.424 56.876 56.400 0.087 0.000 0.867 89 E CB -0.106 29.628 29.700 0.057 0.000 0.888 89 E HN 0.718 nan 8.360 nan 0.000 0.510 90 A N 1.343 124.214 122.820 0.086 0.000 1.970 90 A HA 0.095 4.414 4.320 -0.003 0.000 0.216 90 A C 1.479 179.092 177.584 0.049 0.000 1.170 90 A CA 0.887 52.959 52.037 0.059 0.000 0.645 90 A CB -0.168 18.859 19.000 0.046 0.000 0.816 90 A HN 0.236 nan 8.150 nan 0.000 0.447 91 G N -0.707 108.137 108.800 0.074 0.000 2.451 91 G HA2 0.424 4.382 3.960 -0.003 0.000 0.303 91 G HA3 0.424 4.382 3.960 -0.003 0.000 0.303 91 G C -0.132 174.701 174.900 -0.111 0.000 1.166 91 G CA 0.343 45.414 45.100 -0.049 0.000 0.884 91 G HN 0.279 nan 8.290 nan 0.000 0.514 92 S N 0.098 115.654 115.700 -0.241 0.000 2.513 92 S HA 0.491 4.959 4.470 -0.003 0.000 0.276 92 S C -0.387 173.934 174.600 -0.465 0.000 1.254 92 S CA -0.676 57.404 58.200 -0.200 0.000 1.053 92 S CB 0.142 63.270 63.200 -0.119 0.000 0.958 92 S HN 0.578 nan 8.310 nan 0.000 0.491 93 H N 2.867 121.931 119.070 -0.008 0.000 2.946 93 H HA 0.561 5.117 4.556 -0.001 0.000 0.365 93 H C -0.786 174.526 175.328 -0.028 0.000 1.197 93 H CA -0.678 55.324 56.048 -0.076 0.000 1.131 93 H CB 1.573 31.324 29.762 -0.017 0.000 1.849 93 H HN 0.524 nan 8.280 nan 0.000 0.555 94 I N 2.401 122.988 120.570 0.029 0.000 2.533 94 I HA 0.298 4.466 4.170 -0.003 0.000 0.290 94 I C -0.476 175.729 176.117 0.147 0.000 1.056 94 I CA -0.498 60.849 61.300 0.078 0.000 1.057 94 I CB 2.326 40.340 38.000 0.023 0.000 1.240 94 I HN 0.216 nan 8.210 nan 0.000 0.423 95 I N 5.449 126.171 120.570 0.253 0.000 2.441 95 I HA 0.389 4.557 4.170 -0.003 0.000 0.295 95 I C -0.474 175.804 176.117 0.268 0.000 0.994 95 I CA -0.432 61.053 61.300 0.308 0.000 1.144 95 I CB 1.872 40.095 38.000 0.371 0.000 1.314 95 I HN 0.521 nan 8.210 nan 0.000 0.445 96 Q N 5.156 125.109 119.800 0.254 0.000 2.377 96 Q HA 0.622 4.961 4.340 -0.003 0.000 0.271 96 Q C -0.913 175.243 176.000 0.261 0.000 1.077 96 Q CA -0.925 55.019 55.803 0.234 0.000 0.820 96 Q CB 3.292 32.148 28.738 0.196 0.000 1.347 96 Q HN 0.451 nan 8.270 nan 0.000 0.444 97 R N 2.387 123.017 120.500 0.217 0.000 2.686 97 R HA 0.649 4.987 4.340 -0.003 0.000 0.283 97 R C -1.616 174.732 176.300 0.081 0.000 0.978 97 R CA -0.540 55.649 56.100 0.148 0.000 0.897 97 R CB 1.479 31.774 30.300 -0.009 0.000 1.192 97 R HN 0.811 nan 8.270 nan 0.000 0.457 98 M N 2.972 122.622 119.600 0.084 0.000 2.326 98 M HA 0.502 4.981 4.480 -0.003 0.000 0.292 98 M C -1.846 174.486 176.300 0.054 0.000 1.081 98 M CA -0.913 54.331 55.300 -0.093 0.000 0.919 98 M CB 2.196 34.712 32.600 -0.141 0.000 1.634 98 M HN 0.639 nan 8.290 nan 0.000 0.451 99 Y N 0.331 120.537 120.300 -0.157 0.000 2.597 99 Y HA 0.987 5.535 4.550 -0.003 0.000 0.340 99 Y C -0.569 175.392 175.900 0.101 0.000 1.097 99 Y CA -0.111 58.010 58.100 0.036 0.000 1.037 99 Y CB 1.448 39.941 38.460 0.056 0.000 1.305 99 Y HN 1.217 nan 8.280 nan 0.000 0.463 100 G N -0.356 108.639 108.800 0.325 0.000 2.345 100 G HA2 0.439 4.397 3.960 -0.003 0.000 0.285 100 G HA3 0.439 4.397 3.960 -0.003 0.000 0.285 100 G C -1.648 173.466 174.900 0.355 0.000 1.297 100 G CA -0.432 44.817 45.100 0.248 0.000 0.875 100 G HN 1.675 nan 8.290 nan 0.000 0.506 101 c N -0.900 117.852 118.600 0.254 0.000 2.797 101 c HA 0.878 5.446 4.570 -0.003 0.000 0.306 101 c C -1.311 172.903 174.090 0.207 0.000 1.207 101 c CA -1.259 55.205 56.329 0.226 0.000 1.507 101 c CB 1.667 44.234 42.510 0.094 0.000 2.028 101 c HN 0.724 nan 8.230 nan 0.000 0.475 102 D N 1.296 121.824 120.400 0.213 0.000 2.185 102 D HA 0.663 5.301 4.640 -0.003 0.000 0.247 102 D C -0.140 176.210 176.300 0.085 0.000 1.027 102 D CA -0.035 54.059 54.000 0.157 0.000 0.861 102 D CB 2.112 43.024 40.800 0.187 0.000 1.202 102 D HN 0.929 nan 8.370 nan 0.000 0.453 103 V N -1.301 118.658 119.914 0.074 0.000 2.914 103 V HA 0.953 5.071 4.120 -0.003 0.000 0.314 103 V C 0.476 176.595 176.094 0.043 0.000 1.084 103 V CA -0.839 61.489 62.300 0.047 0.000 0.963 103 V CB 1.604 33.451 31.823 0.041 0.000 1.025 103 V HN 0.489 nan 8.190 nan 0.000 0.432 104 G N 1.431 110.244 108.800 0.022 0.000 2.543 104 G HA2 0.553 4.512 3.960 -0.003 0.000 0.290 104 G HA3 0.553 4.512 3.960 -0.003 0.000 0.290 104 G C -1.776 173.140 174.900 0.027 0.000 1.310 104 G CA -1.141 43.964 45.100 0.008 0.000 1.025 104 G HN 0.636 nan 8.290 nan 0.000 0.502 105 P HA -0.070 nan 4.420 nan 0.000 0.217 105 P C 0.963 178.280 177.300 0.027 0.000 1.148 105 P CA 1.359 64.475 63.100 0.028 0.000 0.828 105 P CB 0.153 31.856 31.700 0.004 0.000 0.783 106 D N -2.280 118.127 120.400 0.011 0.000 2.340 106 D HA 0.081 4.719 4.640 -0.003 0.000 0.220 106 D C 1.495 177.794 176.300 -0.001 0.000 1.039 106 D CA 0.844 54.845 54.000 0.002 0.000 0.866 106 D CB -0.686 40.111 40.800 -0.005 0.000 0.913 106 D HN 0.220 nan 8.370 nan 0.000 0.523 107 G N 1.093 109.898 108.800 0.008 0.000 2.159 107 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.256 107 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.256 107 G C 0.301 175.194 174.900 -0.013 0.000 0.977 107 G CA -0.152 44.947 45.100 -0.002 0.000 0.652 107 G HN 0.361 nan 8.290 nan 0.000 0.531 108 R N -0.647 119.846 120.500 -0.011 0.000 2.531 108 R HA 0.511 4.849 4.340 -0.003 0.000 0.273 108 R C 0.507 176.798 176.300 -0.015 0.000 1.070 108 R CA -0.892 55.197 56.100 -0.018 0.000 1.112 108 R CB 0.786 31.075 30.300 -0.019 0.000 1.049 108 R HN 0.219 nan 8.270 nan 0.000 0.508 109 L N 3.123 124.331 121.223 -0.024 0.000 2.584 109 L HA -0.056 4.282 4.340 -0.003 0.000 0.272 109 L C 0.617 177.474 176.870 -0.022 0.000 1.195 109 L CA 0.839 55.665 54.840 -0.023 0.000 0.920 109 L CB 0.290 42.325 42.059 -0.038 0.000 1.173 109 L HN 0.658 nan 8.230 nan 0.000 0.489 110 L N 4.827 126.044 121.223 -0.010 0.000 2.145 110 L HA 0.211 4.549 4.340 -0.003 0.000 0.201 110 L C 0.738 177.583 176.870 -0.043 0.000 1.075 110 L CA 0.453 55.284 54.840 -0.015 0.000 0.773 110 L CB -0.145 41.918 42.059 0.007 0.000 0.936 110 L HN 0.813 nan 8.230 nan 0.000 0.451 111 R N -1.416 119.054 120.500 -0.051 0.000 2.728 111 R HA 0.538 4.876 4.340 -0.003 0.000 0.274 111 R C -1.045 175.140 176.300 -0.192 0.000 1.032 111 R CA -0.590 55.416 56.100 -0.157 0.000 0.866 111 R CB 0.647 30.797 30.300 -0.251 0.000 1.263 111 R HN -0.108 nan 8.270 nan 0.000 0.475 112 G N 0.482 109.118 108.800 -0.275 0.000 2.454 112 G HA2 0.706 4.664 3.960 -0.003 0.000 0.329 112 G HA3 0.706 4.664 3.960 -0.003 0.000 0.329 112 G C -1.723 172.960 174.900 -0.362 0.000 1.177 112 G CA -0.744 44.264 45.100 -0.154 0.000 0.951 112 G HN 0.368 nan 8.290 nan 0.000 0.485 113 Y N -0.525 119.838 120.300 0.105 0.000 2.524 113 Y HA 0.585 5.134 4.550 -0.002 0.000 0.347 113 Y C -0.793 175.219 175.900 0.186 0.000 1.005 113 Y CA -1.087 57.082 58.100 0.116 0.000 1.025 113 Y CB 3.180 41.700 38.460 0.100 0.000 1.275 113 Y HN 0.460 nan 8.280 nan 0.000 0.460 114 D N 2.235 122.837 120.400 0.337 0.000 2.419 114 D HA 0.219 4.857 4.640 -0.003 0.000 0.219 114 D C -1.628 174.893 176.300 0.367 0.000 1.349 114 D CA -0.397 53.802 54.000 0.332 0.000 0.964 114 D CB 0.938 41.886 40.800 0.246 0.000 1.463 114 D HN 0.702 nan 8.370 nan 0.000 0.573 115 Q N 1.465 121.469 119.800 0.340 0.000 2.379 115 Q HA 0.712 5.050 4.340 -0.003 0.000 0.278 115 Q C -1.400 174.800 176.000 0.333 0.000 1.068 115 Q CA -1.002 55.013 55.803 0.353 0.000 0.816 115 Q CB 2.433 31.351 28.738 0.299 0.000 1.387 115 Q HN 0.079 nan 8.270 nan 0.000 0.413 116 D N 0.122 120.750 120.400 0.380 0.000 2.527 116 D HA 0.767 5.406 4.640 -0.003 0.000 0.233 116 D C -1.374 175.151 176.300 0.375 0.000 1.063 116 D CA -0.464 53.765 54.000 0.382 0.000 0.880 116 D CB 2.084 43.157 40.800 0.455 0.000 1.457 116 D HN 0.727 nan 8.370 nan 0.000 0.475 117 A N 0.988 124.004 122.820 0.327 0.000 2.454 117 A HA 0.646 4.964 4.320 -0.003 0.000 0.302 117 A C -1.957 175.809 177.584 0.303 0.000 1.079 117 A CA -0.630 51.594 52.037 0.310 0.000 0.731 117 A CB 1.143 20.279 19.000 0.227 0.000 1.299 117 A HN 0.528 nan 8.150 nan 0.000 0.413 118 Y N 1.110 121.485 120.300 0.126 0.000 2.331 118 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 118 Y C -0.273 175.647 175.900 0.033 0.000 0.960 118 Y CA -0.917 57.203 58.100 0.032 0.000 1.130 118 Y CB 1.175 39.609 38.460 -0.042 0.000 1.164 118 Y HN 0.881 nan 8.280 nan 0.000 0.458 119 D N 4.520 124.674 120.400 -0.409 0.000 2.701 119 D HA -0.191 4.447 4.640 -0.003 0.000 0.235 119 D C 1.191 177.423 176.300 -0.114 0.000 1.155 119 D CA 1.982 55.791 54.000 -0.319 0.000 0.649 119 D CB -1.132 39.385 40.800 -0.471 0.000 1.050 119 D HN 1.252 nan 8.370 nan 0.000 0.425 120 G N -0.805 107.981 108.800 -0.023 0.000 2.162 120 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 120 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 120 G C 0.208 175.139 174.900 0.053 0.000 0.976 120 G CA 0.728 45.841 45.100 0.022 0.000 0.655 120 G HN 0.499 nan 8.290 nan 0.000 0.533 121 K N 0.815 121.261 120.400 0.076 0.000 2.221 121 K HA 0.432 4.750 4.320 -0.003 0.000 0.258 121 K C -0.814 175.898 176.600 0.187 0.000 0.944 121 K CA -1.122 55.232 56.287 0.112 0.000 0.823 121 K CB 1.352 33.910 32.500 0.097 0.000 1.113 121 K HN 0.035 nan 8.250 nan 0.000 0.431 122 D N 1.557 122.063 120.400 0.176 0.000 2.583 122 D HA -0.136 4.502 4.640 -0.003 0.000 0.232 122 D C 0.078 176.548 176.300 0.284 0.000 1.128 122 D CA 0.807 54.935 54.000 0.213 0.000 0.859 122 D CB 0.264 41.159 40.800 0.158 0.000 1.169 122 D HN 0.493 nan 8.370 nan 0.000 0.481 123 Y N 2.643 123.050 120.300 0.179 0.000 2.583 123 Y HA 0.415 4.963 4.550 -0.004 0.000 0.270 123 Y C 0.186 176.161 175.900 0.124 0.000 1.113 123 Y CA 0.071 58.276 58.100 0.175 0.000 1.307 123 Y CB 0.616 39.197 38.460 0.203 0.000 1.369 123 Y HN 0.434 nan 8.280 nan 0.000 0.506 124 I N 0.499 121.188 120.570 0.198 0.000 2.913 124 I HA 0.654 4.822 4.170 -0.003 0.000 0.302 124 I C -1.889 174.433 176.117 0.342 0.000 1.246 124 I CA -1.091 60.283 61.300 0.124 0.000 1.010 124 I CB 2.174 40.118 38.000 -0.093 0.000 1.259 124 I HN 0.163 nan 8.210 nan 0.000 0.434 125 A N 5.752 128.817 122.820 0.408 0.000 2.488 125 A HA 0.612 4.930 4.320 -0.003 0.000 0.298 125 A C -1.699 176.176 177.584 0.485 0.000 1.044 125 A CA -0.500 51.795 52.037 0.430 0.000 0.693 125 A CB 1.603 20.767 19.000 0.272 0.000 1.272 125 A HN 0.610 nan 8.150 nan 0.000 0.402 126 L N 2.332 123.771 121.223 0.360 0.000 2.410 126 L HA 0.248 4.586 4.340 -0.003 0.000 0.273 126 L C 0.109 176.915 176.870 -0.106 0.000 1.144 126 L CA 0.103 54.844 54.840 -0.166 0.000 0.863 126 L CB -0.111 41.775 42.059 -0.288 0.000 1.140 126 L HN 0.705 nan 8.230 nan 0.000 0.463 127 N N 3.242 121.829 118.700 -0.188 0.000 2.399 127 N HA -0.019 4.719 4.740 -0.003 0.000 0.250 127 N C 0.774 176.197 175.510 -0.146 0.000 1.272 127 N CA -0.087 52.895 53.050 -0.113 0.000 0.928 127 N CB 0.469 38.895 38.487 -0.102 0.000 1.158 127 N HN 0.712 nan 8.380 nan 0.000 0.463 128 E N 0.262 120.392 120.200 -0.117 0.000 2.209 128 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 128 E C 0.359 176.876 176.600 -0.139 0.000 0.993 128 E CA 1.193 57.505 56.400 -0.146 0.000 0.819 128 E CB 0.056 29.684 29.700 -0.120 0.000 0.745 128 E HN 0.575 nan 8.360 nan 0.000 0.477 129 D N 0.442 120.769 120.400 -0.123 0.000 2.351 129 D HA -0.216 4.422 4.640 -0.003 0.000 0.216 129 D C 1.082 177.298 176.300 -0.140 0.000 0.968 129 D CA 0.660 54.590 54.000 -0.115 0.000 0.899 129 D CB -0.485 40.256 40.800 -0.098 0.000 0.907 129 D HN 0.405 nan 8.370 nan 0.000 0.514 130 L N -0.949 120.162 121.223 -0.185 0.000 4.001 130 L HA -0.248 4.091 4.340 -0.003 0.000 0.413 130 L C 0.366 177.099 176.870 -0.228 0.000 1.185 130 L CA 0.632 55.346 54.840 -0.210 0.000 0.963 130 L CB -2.466 39.511 42.059 -0.137 0.000 1.976 130 L HN 0.114 nan 8.230 nan 0.000 0.939 131 S N -2.466 113.079 115.700 -0.258 0.000 2.684 131 S HA 0.189 4.657 4.470 -0.003 0.000 0.268 131 S C 0.382 174.830 174.600 -0.254 0.000 1.075 131 S CA 0.333 58.411 58.200 -0.204 0.000 1.184 131 S CB 1.214 64.346 63.200 -0.113 0.000 1.129 131 S HN 0.628 nan 8.310 nan 0.000 0.630 132 S N -0.060 115.421 115.700 -0.366 0.000 2.618 132 S HA 0.806 5.274 4.470 -0.003 0.000 0.277 132 S C -1.980 172.347 174.600 -0.456 0.000 1.138 132 S CA -0.938 57.084 58.200 -0.297 0.000 0.844 132 S CB 1.160 64.304 63.200 -0.093 0.000 1.127 132 S HN 0.343 nan 8.310 nan 0.000 0.474 133 W N 0.218 121.556 121.300 0.063 0.000 2.761 133 W HA 0.624 5.282 4.660 -0.004 0.000 0.340 133 W C -0.531 176.008 176.519 0.034 0.000 1.072 133 W CA -0.585 56.806 57.345 0.076 0.000 1.215 133 W CB 2.153 31.674 29.460 0.103 0.000 1.420 133 W HN 0.591 nan 8.180 nan 0.000 0.519 134 T N 2.483 117.208 114.554 0.284 0.000 2.772 134 T HA 0.618 4.967 4.350 -0.003 0.000 0.288 134 T C -0.263 174.507 174.700 0.118 0.000 0.994 134 T CA -0.437 61.757 62.100 0.155 0.000 0.951 134 T CB 0.649 69.585 68.868 0.113 0.000 0.933 134 T HN 0.485 nan 8.240 nan 0.000 0.447 135 A N 2.200 125.035 122.820 0.026 0.000 2.301 135 A HA 0.755 5.074 4.320 -0.003 0.000 0.312 135 A C 1.323 178.861 177.584 -0.077 0.000 1.182 135 A CA -0.572 51.405 52.037 -0.101 0.000 0.826 135 A CB 0.545 19.433 19.000 -0.186 0.000 1.134 135 A HN 0.939 nan 8.150 nan 0.000 0.501 136 A N 1.919 124.681 122.820 -0.097 0.000 2.067 136 A HA 0.341 4.659 4.320 -0.003 0.000 0.217 136 A C 0.579 178.160 177.584 -0.005 0.000 1.156 136 A CA 1.673 53.703 52.037 -0.011 0.000 0.683 136 A CB -0.367 18.662 19.000 0.050 0.000 0.808 136 A HN 0.982 nan 8.150 nan 0.000 0.455 137 D N -5.012 115.354 120.400 -0.057 0.000 2.779 137 D HA 0.204 4.843 4.640 -0.003 0.000 0.331 137 D C 0.516 176.754 176.300 -0.103 0.000 1.331 137 D CA 0.264 54.252 54.000 -0.022 0.000 0.866 137 D CB -0.197 40.660 40.800 0.095 0.000 1.409 137 D HN -0.040 nan 8.370 nan 0.000 0.486 138 T N -3.170 111.329 114.554 -0.091 0.000 2.995 138 T HA 0.114 4.463 4.350 -0.003 0.000 0.269 138 T C 1.784 176.324 174.700 -0.267 0.000 1.091 138 T CA 1.186 63.192 62.100 -0.157 0.000 1.128 138 T CB -0.500 68.295 68.868 -0.122 0.000 0.891 138 T HN 0.578 nan 8.240 nan 0.000 0.492 139 A N 2.106 124.749 122.820 -0.295 0.000 1.841 139 A HA 0.396 4.714 4.320 -0.003 0.000 0.214 139 A C 2.848 180.195 177.584 -0.394 0.000 1.195 139 A CA 1.631 53.403 52.037 -0.442 0.000 0.611 139 A CB -1.480 17.119 19.000 -0.669 0.000 0.835 139 A HN 0.712 nan 8.150 nan 0.000 0.443 140 A N -0.731 121.805 122.820 -0.475 0.000 2.024 140 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 140 A C 2.057 179.318 177.584 -0.539 0.000 1.164 140 A CA 1.687 53.211 52.037 -0.856 0.000 0.643 140 A CB -0.596 17.736 19.000 -1.113 0.000 0.806 140 A HN 0.684 nan 8.150 nan 0.000 0.451 141 Q N -0.598 118.973 119.800 -0.381 0.000 2.170 141 Q HA -0.139 4.199 4.340 -0.003 0.000 0.203 141 Q C 1.857 177.661 176.000 -0.327 0.000 0.976 141 Q CA 1.174 56.800 55.803 -0.296 0.000 0.858 141 Q CB -0.270 28.340 28.738 -0.214 0.000 0.907 141 Q HN 0.627 nan 8.270 nan 0.000 0.433 142 I N 0.397 120.720 120.570 -0.410 0.000 2.179 142 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 142 I C 2.132 178.028 176.117 -0.369 0.000 1.088 142 I CA 1.510 62.551 61.300 -0.432 0.000 1.357 142 I CB -1.532 36.015 38.000 -0.755 0.000 1.051 142 I HN 0.195 nan 8.210 nan 0.000 0.409 143 T N 0.526 114.841 114.554 -0.399 0.000 2.720 143 T HA -0.267 4.081 4.350 -0.003 0.000 0.268 143 T C 1.873 176.058 174.700 -0.859 0.000 1.037 143 T CA 1.713 63.442 62.100 -0.619 0.000 1.144 143 T CB -0.282 68.179 68.868 -0.679 0.000 0.864 143 T HN 0.387 nan 8.240 nan 0.000 0.444 144 Q N 0.822 120.222 119.800 -0.667 0.000 2.077 144 Q HA -0.190 4.148 4.340 -0.003 0.000 0.206 144 Q C 2.459 178.298 176.000 -0.268 0.000 0.989 144 Q CA 1.555 57.059 55.803 -0.499 0.000 0.853 144 Q CB -0.065 28.514 28.738 -0.266 0.000 0.907 144 Q HN 0.458 nan 8.270 nan 0.000 0.418 145 R N 0.115 120.488 120.500 -0.211 0.000 2.091 145 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 145 R C 2.444 178.703 176.300 -0.068 0.000 1.136 145 R CA 1.845 57.879 56.100 -0.110 0.000 0.959 145 R CB -0.158 30.070 30.300 -0.119 0.000 0.856 145 R HN 0.222 nan 8.270 nan 0.000 0.437 146 K N -0.611 119.722 120.400 -0.112 0.000 2.057 146 K HA -0.162 4.157 4.320 -0.003 0.000 0.207 146 K C 1.845 178.546 176.600 0.169 0.000 1.049 146 K CA 1.296 57.586 56.287 0.005 0.000 0.931 146 K CB -0.079 32.416 32.500 -0.007 0.000 0.714 146 K HN 0.226 nan 8.250 nan 0.000 0.440 147 W N 1.732 122.922 121.300 -0.183 0.000 2.436 147 W HA -0.026 4.632 4.660 -0.003 0.000 0.284 147 W C 1.757 178.274 176.519 -0.004 0.000 1.225 147 W CA 0.389 57.621 57.345 -0.189 0.000 1.271 147 W CB -0.634 28.477 29.460 -0.583 0.000 1.114 147 W HN 0.206 nan 8.180 nan 0.000 0.559 148 E N 0.103 120.438 120.200 0.224 0.000 2.047 148 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 148 E C 2.373 179.061 176.600 0.147 0.000 0.987 148 E CA 1.532 58.066 56.400 0.223 0.000 0.799 148 E CB -0.452 29.347 29.700 0.165 0.000 0.752 148 E HN 0.093 nan 8.360 nan 0.000 0.449 149 A N 1.242 124.123 122.820 0.102 0.000 1.908 149 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 149 A C 2.223 179.851 177.584 0.073 0.000 1.181 149 A CA 1.797 53.876 52.037 0.070 0.000 0.627 149 A CB -0.439 18.590 19.000 0.047 0.000 0.818 149 A HN 0.279 nan 8.150 nan 0.000 0.445 150 A N -1.826 121.050 122.820 0.093 0.000 2.307 150 A HA 0.351 4.669 4.320 -0.003 0.000 0.218 150 A C 0.934 178.558 177.584 0.067 0.000 1.228 150 A CA 0.130 52.207 52.037 0.066 0.000 0.857 150 A CB -0.259 18.773 19.000 0.054 0.000 0.897 150 A HN 0.429 nan 8.150 nan 0.000 0.495 151 R N -1.110 119.455 120.500 0.109 0.000 3.251 151 R HA -0.160 4.179 4.340 -0.003 0.000 0.249 151 R C 0.637 176.999 176.300 0.105 0.000 0.949 151 R CA 0.519 56.688 56.100 0.116 0.000 0.645 151 R CB -2.330 28.012 30.300 0.069 0.000 1.065 151 R HN 0.349 nan 8.270 nan 0.000 0.452 152 V N -0.259 119.741 119.914 0.143 0.000 2.427 152 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 152 V C 2.620 178.825 176.094 0.185 0.000 1.051 152 V CA 2.284 64.625 62.300 0.069 0.000 1.048 152 V CB -0.394 31.331 31.823 -0.162 0.000 0.666 152 V HN 0.700 nan 8.190 nan 0.000 0.456 153 A N -0.108 122.916 122.820 0.341 0.000 1.908 153 A HA -0.277 4.042 4.320 -0.003 0.000 0.218 153 A C 2.155 179.734 177.584 -0.008 0.000 1.181 153 A CA 2.079 54.153 52.037 0.063 0.000 0.627 153 A CB -0.470 18.425 19.000 -0.176 0.000 0.818 153 A HN 0.629 nan 8.150 nan 0.000 0.445 154 E N -0.519 119.697 120.200 0.027 0.000 2.150 154 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 154 E C 2.272 178.879 176.600 0.012 0.000 0.985 154 E CA 1.235 57.639 56.400 0.007 0.000 0.814 154 E CB -0.149 29.560 29.700 0.015 0.000 0.752 154 E HN 0.747 nan 8.360 nan 0.000 0.466 155 Q N 0.431 120.241 119.800 0.017 0.000 2.079 155 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 155 Q C 1.723 177.742 176.000 0.031 0.000 0.974 155 Q CA 1.064 56.873 55.803 0.011 0.000 0.840 155 Q CB 0.027 28.753 28.738 -0.019 0.000 0.898 155 Q HN 0.176 nan 8.270 nan 0.000 0.430 156 D N 0.584 120.997 120.400 0.022 0.000 2.117 156 D HA -0.149 4.489 4.640 -0.003 0.000 0.197 156 D C 1.829 178.183 176.300 0.090 0.000 0.987 156 D CA 0.936 54.968 54.000 0.053 0.000 0.829 156 D CB -0.001 40.810 40.800 0.018 0.000 0.961 156 D HN 0.081 nan 8.370 nan 0.000 0.460 157 R N 0.214 120.724 120.500 0.018 0.000 2.083 157 R HA -0.163 4.175 4.340 -0.003 0.000 0.237 157 R C 2.141 178.451 176.300 0.017 0.000 1.137 157 R CA 1.635 57.734 56.100 -0.002 0.000 0.951 157 R CB -0.238 30.041 30.300 -0.035 0.000 0.851 157 R HN 0.117 nan 8.270 nan 0.000 0.434 158 A N 0.049 122.889 122.820 0.034 0.000 1.902 158 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 158 A C 2.023 179.640 177.584 0.055 0.000 1.181 158 A CA 1.490 53.547 52.037 0.033 0.000 0.623 158 A CB -0.936 18.087 19.000 0.038 0.000 0.818 158 A HN 0.644 nan 8.150 nan 0.000 0.443 159 Y N 0.599 120.901 120.300 0.002 0.000 2.114 159 Y HA -0.178 4.370 4.550 -0.003 0.000 0.284 159 Y C 1.943 177.875 175.900 0.054 0.000 1.143 159 Y CA 1.956 60.074 58.100 0.029 0.000 1.135 159 Y CB -0.471 38.007 38.460 0.030 0.000 0.980 159 Y HN 0.201 nan 8.280 nan 0.000 0.499 160 L N 0.120 121.289 121.223 -0.090 0.000 2.083 160 L HA -0.211 4.128 4.340 -0.003 0.000 0.209 160 L C 2.232 178.999 176.870 -0.172 0.000 1.083 160 L CA 1.899 56.645 54.840 -0.158 0.000 0.752 160 L CB -0.517 41.564 42.059 0.036 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 E N -0.653 119.481 120.200 -0.110 0.000 2.371 161 E HA -0.013 4.335 4.350 -0.003 0.000 0.194 161 E C 1.632 178.173 176.600 -0.099 0.000 1.012 161 E CA 0.502 56.850 56.400 -0.087 0.000 0.860 161 E CB 0.205 29.871 29.700 -0.056 0.000 0.811 161 E HN 0.549 nan 8.360 nan 0.000 0.502 162 G N 0.895 109.618 108.800 -0.129 0.000 2.583 162 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.214 162 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.214 162 G C 1.024 175.834 174.900 -0.151 0.000 2.072 162 G CA -0.321 44.717 45.100 -0.104 0.000 0.745 162 G HN 0.085 nan 8.290 nan 0.000 0.762 163 L N 0.829 121.960 121.223 -0.153 0.000 2.079 163 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 163 L C 2.728 179.466 176.870 -0.220 0.000 1.081 163 L CA 1.959 56.733 54.840 -0.111 0.000 0.752 163 L CB -0.781 41.326 42.059 0.081 0.000 0.896 163 L HN 0.398 nan 8.230 nan 0.000 0.433 164 c N -1.254 117.011 118.600 -0.559 0.000 2.413 164 c HA -0.158 4.410 4.570 -0.003 0.000 0.277 164 c C 2.904 176.888 174.090 -0.176 0.000 1.228 164 c CA 1.561 57.641 56.329 -0.414 0.000 1.731 164 c CB -0.983 41.184 42.510 -0.571 0.000 2.042 164 c HN 0.595 nan 8.230 nan 0.000 0.468 165 V N -0.510 119.300 119.914 -0.174 0.000 2.453 165 V HA -0.115 4.003 4.120 -0.003 0.000 0.247 165 V C 2.139 178.155 176.094 -0.129 0.000 1.048 165 V CA 2.371 64.602 62.300 -0.114 0.000 1.049 165 V CB -1.145 30.625 31.823 -0.089 0.000 0.672 165 V HN 0.622 nan 8.190 nan 0.000 0.457 166 E N 1.945 122.064 120.200 -0.135 0.000 2.047 166 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 166 E C 2.499 178.981 176.600 -0.196 0.000 0.987 166 E CA 1.853 58.176 56.400 -0.129 0.000 0.799 166 E CB -0.291 29.353 29.700 -0.093 0.000 0.752 166 E HN 0.867 nan 8.360 nan 0.000 0.449 167 S N 1.145 116.702 115.700 -0.237 0.000 2.368 167 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 167 S C 2.098 176.187 174.600 -0.853 0.000 1.029 167 S CA 0.805 58.713 58.200 -0.487 0.000 0.988 167 S CB -0.393 62.626 63.200 -0.301 0.000 0.838 167 S HN 0.173 nan 8.310 nan 0.000 0.462 168 L N 2.036 122.982 121.223 -0.462 0.000 2.012 168 L HA 0.023 4.361 4.340 -0.003 0.000 0.210 168 L C 2.587 179.291 176.870 -0.277 0.000 1.073 168 L CA 1.679 56.336 54.840 -0.305 0.000 0.748 168 L CB -0.926 41.073 42.059 -0.099 0.000 0.891 168 L HN 0.208 nan 8.230 nan 0.000 0.431 169 R N -0.806 119.560 120.500 -0.224 0.000 2.096 169 R HA -0.216 4.122 4.340 -0.003 0.000 0.240 169 R C 2.495 178.680 176.300 -0.192 0.000 1.139 169 R CA 1.994 57.988 56.100 -0.177 0.000 0.952 169 R CB -0.466 29.757 30.300 -0.128 0.000 0.854 169 R HN 0.388 nan 8.270 nan 0.000 0.436 170 R N -0.222 120.138 120.500 -0.232 0.000 2.073 170 R HA -0.171 4.167 4.340 -0.003 0.000 0.234 170 R C 1.857 178.101 176.300 -0.093 0.000 1.134 170 R CA 1.563 57.568 56.100 -0.160 0.000 0.952 170 R CB -0.223 29.986 30.300 -0.151 0.000 0.850 170 R HN 0.204 nan 8.270 nan 0.000 0.433 171 Y N 0.882 121.066 120.300 -0.192 0.000 2.165 171 Y HA -0.189 4.359 4.550 -0.003 0.000 0.286 171 Y C 2.144 177.664 175.900 -0.633 0.000 1.155 171 Y CA 0.820 58.682 58.100 -0.397 0.000 1.164 171 Y CB -0.755 37.412 38.460 -0.489 0.000 0.978 171 Y HN 0.080 nan 8.280 nan 0.000 0.513 172 L N -0.455 120.560 121.223 -0.346 0.000 2.093 172 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 172 L C 2.496 179.177 176.870 -0.315 0.000 1.085 172 L CA 1.665 56.251 54.840 -0.423 0.000 0.755 172 L CB -0.377 41.437 42.059 -0.409 0.000 0.904 172 L HN 0.126 nan 8.230 nan 0.000 0.435 173 E N 0.564 120.639 120.200 -0.209 0.000 2.028 173 E HA -0.183 4.165 4.350 -0.003 0.000 0.190 173 E C 1.929 178.462 176.600 -0.112 0.000 0.984 173 E CA 1.359 57.680 56.400 -0.133 0.000 0.800 173 E CB -0.061 29.587 29.700 -0.086 0.000 0.758 173 E HN 0.273 nan 8.360 nan 0.000 0.448 174 N N -0.092 118.555 118.700 -0.088 0.000 2.149 174 N HA -0.084 4.655 4.740 -0.003 0.000 0.188 174 N C 1.338 176.815 175.510 -0.054 0.000 1.019 174 N CA 1.484 54.529 53.050 -0.007 0.000 0.857 174 N CB -0.500 38.058 38.487 0.119 0.000 0.997 174 N HN 0.297 nan 8.380 nan 0.000 0.426 175 G N 0.818 109.407 108.800 -0.352 0.000 3.448 175 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.261 175 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.261 175 G C 1.183 175.877 174.900 -0.343 0.000 1.173 175 G CA -0.232 44.532 45.100 -0.561 0.000 0.835 175 G HN 0.400 nan 8.290 nan 0.000 0.534 176 K N 0.426 120.702 120.400 -0.207 0.000 2.281 176 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 176 K C 1.496 178.051 176.600 -0.074 0.000 1.046 176 K CA 1.175 57.378 56.287 -0.140 0.000 0.938 176 K CB -0.069 32.374 32.500 -0.095 0.000 0.737 176 K HN 0.312 nan 8.250 nan 0.000 0.458 177 E N 0.655 120.826 120.200 -0.047 0.000 2.153 177 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 177 E C 1.721 178.314 176.600 -0.011 0.000 0.988 177 E CA 1.938 58.331 56.400 -0.011 0.000 0.811 177 E CB 0.070 29.777 29.700 0.011 0.000 0.746 177 E HN 0.733 nan 8.360 nan 0.000 0.466 178 T N -1.673 112.860 114.554 -0.035 0.000 3.114 178 T HA 0.117 4.465 4.350 -0.003 0.000 0.240 178 T C 2.047 176.711 174.700 -0.059 0.000 0.983 178 T CA -0.287 61.784 62.100 -0.048 0.000 1.151 178 T CB -0.468 68.393 68.868 -0.011 0.000 0.974 178 T HN -0.022 nan 8.240 nan 0.000 0.442 179 L N 0.943 122.106 121.223 -0.100 0.000 2.191 179 L HA 0.036 4.374 4.340 -0.003 0.000 0.212 179 L C 2.270 179.191 176.870 0.084 0.000 1.103 179 L CA 1.272 56.086 54.840 -0.043 0.000 0.769 179 L CB -0.564 41.312 42.059 -0.305 0.000 0.908 179 L HN 0.375 nan 8.230 nan 0.000 0.438 180 Q N -0.320 119.496 119.800 0.027 0.000 2.189 180 Q HA 0.164 4.502 4.340 -0.003 0.000 0.221 180 Q C 0.144 176.214 176.000 0.116 0.000 0.848 180 Q CA -0.105 55.759 55.803 0.102 0.000 1.007 180 Q CB 0.720 29.471 28.738 0.020 0.000 1.116 180 Q HN 0.249 nan 8.270 nan 0.000 0.481 181 R N 0.918 121.497 120.500 0.132 0.000 2.393 181 R HA 0.591 4.929 4.340 -0.003 0.000 0.315 181 R C -1.344 175.102 176.300 0.243 0.000 0.952 181 R CA -0.221 55.962 56.100 0.139 0.000 0.842 181 R CB 1.221 31.571 30.300 0.084 0.000 1.163 181 R HN 0.067 nan 8.270 nan 0.000 0.450 182 A N 3.955 126.920 122.820 0.241 0.000 2.290 182 A HA 0.326 4.644 4.320 -0.003 0.000 0.310 182 A C -0.986 176.785 177.584 0.312 0.000 1.202 182 A CA -0.688 51.547 52.037 0.330 0.000 0.837 182 A CB 0.773 19.911 19.000 0.230 0.000 1.139 182 A HN 0.728 nan 8.150 nan 0.000 0.509 183 D N 4.440 125.078 120.400 0.397 0.000 2.329 183 D HA 0.387 5.025 4.640 -0.003 0.000 0.232 183 D C -2.457 174.006 176.300 0.272 0.000 1.088 183 D CA -0.996 53.177 54.000 0.289 0.000 0.835 183 D CB 1.660 42.616 40.800 0.260 0.000 1.078 183 D HN 0.321 nan 8.370 nan 0.000 0.495 184 P HA 0.195 nan 4.420 nan 0.000 0.274 184 P C -2.620 174.700 177.300 0.033 0.000 1.237 184 P CA -1.405 61.752 63.100 0.096 0.000 0.793 184 P CB 0.115 31.886 31.700 0.117 0.000 0.977 185 P HA 0.140 nan 4.420 nan 0.000 0.271 185 P C -0.531 176.830 177.300 0.101 0.000 1.216 185 P CA 0.120 63.255 63.100 0.059 0.000 0.771 185 P CB 0.490 32.109 31.700 -0.135 0.000 0.864 186 K N 1.822 122.320 120.400 0.163 0.000 2.276 186 K HA 0.359 4.678 4.320 -0.003 0.000 0.285 186 K C 0.598 177.326 176.600 0.213 0.000 1.062 186 K CA -0.272 56.106 56.287 0.151 0.000 0.918 186 K CB 0.378 32.956 32.500 0.130 0.000 1.055 186 K HN 0.487 nan 8.250 nan 0.000 0.477 187 T N 0.413 115.080 114.554 0.188 0.000 2.885 187 T HA 0.481 4.829 4.350 -0.003 0.000 0.285 187 T C -0.612 174.268 174.700 0.300 0.000 1.019 187 T CA -0.933 61.300 62.100 0.221 0.000 1.010 187 T CB 1.343 70.274 68.868 0.104 0.000 1.022 187 T HN 0.796 nan 8.240 nan 0.000 0.466 188 H N -0.600 118.588 119.070 0.196 0.000 3.042 188 H HA 0.581 5.135 4.556 -0.003 0.000 0.346 188 H C -2.195 173.320 175.328 0.310 0.000 1.294 188 H CA -0.983 55.185 56.048 0.200 0.000 1.141 188 H CB 1.053 30.903 29.762 0.148 0.000 1.872 188 H HN 0.557 nan 8.280 nan 0.000 0.541 189 V N 2.516 122.613 119.914 0.305 0.000 2.384 189 V HA 0.353 4.472 4.120 -0.003 0.000 0.287 189 V C 0.623 176.996 176.094 0.463 0.000 1.020 189 V CA -0.221 62.291 62.300 0.354 0.000 0.850 189 V CB 1.311 33.414 31.823 0.467 0.000 0.987 189 V HN 1.000 nan 8.190 nan 0.000 0.436 190 T N 0.902 115.611 114.554 0.258 0.000 2.934 190 T HA 0.512 4.861 4.350 -0.003 0.000 0.283 190 T C -0.558 173.885 174.700 -0.429 0.000 1.005 190 T CA -0.590 61.529 62.100 0.031 0.000 1.041 190 T CB 1.719 70.587 68.868 -0.001 0.000 1.042 190 T HN 0.711 nan 8.240 nan 0.000 0.505 191 H N 0.853 119.327 119.070 -0.993 0.000 2.658 191 H HA 0.347 4.901 4.556 -0.002 0.000 0.337 191 H C -1.474 173.304 175.328 -0.917 0.000 1.009 191 H CA -0.517 54.824 56.048 -1.179 0.000 1.231 191 H CB 0.960 29.473 29.762 -2.081 0.000 1.508 191 H HN 0.926 nan 8.280 nan 0.000 0.517 192 H N 5.430 124.176 119.070 -0.540 0.000 3.078 192 H HA 0.246 4.801 4.556 -0.003 0.000 0.319 192 H C -2.521 172.583 175.328 -0.373 0.000 0.995 192 H CA -1.919 53.940 56.048 -0.316 0.000 1.417 192 H CB 1.686 31.312 29.762 -0.226 0.000 1.598 192 H HN 0.460 nan 8.280 nan 0.000 0.515 193 P HA -0.023 nan 4.420 nan 0.000 0.263 193 P C 0.368 177.594 177.300 -0.124 0.000 1.195 193 P CA 0.520 63.534 63.100 -0.144 0.000 0.762 193 P CB 0.900 32.579 31.700 -0.035 0.000 0.799 194 I N 0.977 121.447 120.570 -0.167 0.000 2.385 194 I HA -0.057 4.111 4.170 -0.003 0.000 0.244 194 I C 1.280 177.310 176.117 -0.145 0.000 1.089 194 I CA 1.205 62.412 61.300 -0.154 0.000 1.410 194 I CB -0.010 37.880 38.000 -0.183 0.000 1.117 194 I HN 0.429 nan 8.210 nan 0.000 0.429 195 S N -1.379 114.210 115.700 -0.185 0.000 2.819 195 S HA 0.274 4.742 4.470 -0.003 0.000 0.299 195 S C 0.099 174.606 174.600 -0.155 0.000 1.192 195 S CA -0.704 57.391 58.200 -0.176 0.000 0.847 195 S CB 1.234 64.282 63.200 -0.254 0.000 1.224 195 S HN -0.028 nan 8.310 nan 0.000 0.537 196 D N 1.245 121.589 120.400 -0.092 0.000 2.133 196 D HA -0.109 4.530 4.640 -0.003 0.000 0.195 196 D C 1.378 177.688 176.300 0.016 0.000 0.997 196 D CA 2.161 56.159 54.000 -0.004 0.000 0.840 196 D CB -0.331 40.512 40.800 0.072 0.000 0.947 196 D HN 0.821 nan 8.370 nan 0.000 0.452 197 H N -1.698 117.359 119.070 -0.022 0.000 2.674 197 H HA 0.397 4.951 4.556 -0.003 0.000 0.274 197 H C -0.354 174.946 175.328 -0.046 0.000 1.121 197 H CA -0.204 55.831 56.048 -0.023 0.000 1.132 197 H CB 0.541 30.294 29.762 -0.015 0.000 1.606 197 H HN 0.010 nan 8.280 nan 0.000 0.558 198 E N 1.443 121.447 120.200 -0.327 0.000 2.248 198 E HA 0.512 4.860 4.350 -0.003 0.000 0.267 198 E C -1.162 175.287 176.600 -0.252 0.000 0.877 198 E CA -1.008 55.229 56.400 -0.271 0.000 0.759 198 E CB 3.528 33.027 29.700 -0.335 0.000 1.182 198 E HN -0.006 nan 8.360 nan 0.000 0.418 199 V N 1.912 121.652 119.914 -0.291 0.000 2.709 199 V HA 0.280 4.398 4.120 -0.003 0.000 0.308 199 V C -0.271 175.544 176.094 -0.465 0.000 1.062 199 V CA -0.736 61.309 62.300 -0.425 0.000 0.901 199 V CB 2.311 33.803 31.823 -0.551 0.000 1.003 199 V HN 0.671 nan 8.190 nan 0.000 0.425 200 T N 6.266 120.549 114.554 -0.451 0.000 2.743 200 T HA 0.543 4.891 4.350 -0.003 0.000 0.293 200 T C -0.229 174.146 174.700 -0.542 0.000 0.945 200 T CA -0.105 61.743 62.100 -0.420 0.000 1.030 200 T CB 0.247 68.960 68.868 -0.259 0.000 0.912 200 T HN 0.336 nan 8.240 nan 0.000 0.483 201 L N 4.138 125.010 121.223 -0.585 0.000 2.272 201 L HA 0.555 4.894 4.340 -0.003 0.000 0.289 201 L C 0.495 177.197 176.870 -0.280 0.000 1.032 201 L CA -0.679 53.854 54.840 -0.511 0.000 0.810 201 L CB 1.153 42.773 42.059 -0.730 0.000 1.205 201 L HN 0.421 nan 8.230 nan 0.000 0.422 202 R N 2.876 123.333 120.500 -0.072 0.000 2.393 202 R HA 0.402 4.740 4.340 -0.003 0.000 0.315 202 R C -1.234 175.165 176.300 0.165 0.000 0.952 202 R CA -0.454 55.641 56.100 -0.009 0.000 0.842 202 R CB 1.616 31.724 30.300 -0.320 0.000 1.163 202 R HN 0.691 nan 8.270 nan 0.000 0.450 203 c N 6.533 125.300 118.600 0.277 0.000 2.285 203 c HA 0.511 5.080 4.570 -0.003 0.000 0.335 203 c C -0.865 173.209 174.090 -0.028 0.000 1.267 203 c CA -0.608 55.776 56.329 0.092 0.000 1.762 203 c CB -0.643 41.742 42.510 -0.208 0.000 2.365 203 c HN 0.879 nan 8.230 nan 0.000 0.527 204 W N 4.233 125.493 121.300 -0.066 0.000 2.496 204 W HA 0.615 5.273 4.660 -0.002 0.000 0.327 204 W C -0.026 176.541 176.519 0.079 0.000 1.086 204 W CA -0.390 56.963 57.345 0.013 0.000 1.222 204 W CB 1.476 30.808 29.460 -0.213 0.000 1.304 204 W HN 0.888 nan 8.180 nan 0.000 0.547 205 A N 4.483 127.572 122.820 0.448 0.000 2.335 205 A HA 0.857 5.175 4.320 -0.003 0.000 0.304 205 A C -1.455 176.499 177.584 0.617 0.000 1.118 205 A CA -0.576 51.695 52.037 0.390 0.000 0.757 205 A CB 0.598 19.678 19.000 0.134 0.000 1.188 205 A HN 0.676 nan 8.150 nan 0.000 0.460 206 L N 1.298 122.825 121.223 0.507 0.000 2.354 206 L HA 0.734 5.073 4.340 -0.003 0.000 0.264 206 L C 1.155 178.196 176.870 0.286 0.000 1.008 206 L CA -0.241 54.827 54.840 0.381 0.000 0.819 206 L CB 2.156 44.381 42.059 0.276 0.000 1.339 206 L HN 1.274 nan 8.230 nan 0.000 0.420 207 G N 1.590 110.457 108.800 0.111 0.000 2.160 207 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.251 207 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.251 207 G C -0.283 174.692 174.900 0.125 0.000 1.008 207 G CA 0.554 45.695 45.100 0.069 0.000 0.724 207 G HN 0.550 nan 8.290 nan 0.000 0.514 208 F N -1.312 118.704 119.950 0.110 0.000 2.432 208 F HA 0.865 5.389 4.527 -0.004 0.000 0.329 208 F C -0.252 175.750 175.800 0.336 0.000 1.076 208 F CA -2.590 55.450 58.000 0.067 0.000 1.018 208 F CB 1.220 40.048 39.000 -0.287 0.000 1.201 208 F HN 0.175 nan 8.300 nan 0.000 0.489 209 Y N 3.178 123.759 120.300 0.468 0.000 2.442 209 Y HA 0.485 5.033 4.550 -0.003 0.000 0.330 209 Y C -2.919 173.301 175.900 0.533 0.000 1.100 209 Y CA -2.503 55.899 58.100 0.502 0.000 1.034 209 Y CB 2.290 40.946 38.460 0.328 0.000 1.285 209 Y HN 0.524 nan 8.280 nan 0.000 0.440 210 P HA 0.193 nan 4.420 nan 0.000 0.286 210 P C -0.108 177.166 177.300 -0.043 0.000 1.293 210 P CA 0.457 63.128 63.100 -0.714 0.000 0.770 210 P CB 0.932 32.288 31.700 -0.573 0.000 1.206 211 A N -0.943 121.632 122.820 -0.408 0.000 2.014 211 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 211 A C 0.869 178.442 177.584 -0.020 0.000 1.163 211 A CA 1.054 52.782 52.037 -0.515 0.000 0.652 211 A CB -0.952 17.246 19.000 -1.336 0.000 0.808 211 A HN 0.455 nan 8.150 nan 0.000 0.449 212 E N -0.257 119.883 120.200 -0.099 0.000 2.417 212 E HA 0.409 4.758 4.350 -0.003 0.000 0.261 212 E C -0.590 175.995 176.600 -0.025 0.000 1.000 212 E CA 0.469 56.819 56.400 -0.083 0.000 0.919 212 E CB 0.640 30.259 29.700 -0.135 0.000 0.955 212 E HN 0.513 nan 8.360 nan 0.000 0.455 213 I N 1.215 121.750 120.570 -0.058 0.000 2.984 213 I HA 0.225 4.393 4.170 -0.003 0.000 0.303 213 I C -1.234 174.819 176.117 -0.106 0.000 1.381 213 I CA -0.313 60.917 61.300 -0.117 0.000 0.988 213 I CB 2.266 40.032 38.000 -0.390 0.000 1.307 213 I HN 0.251 nan 8.210 nan 0.000 0.460 214 T N 6.515 121.007 114.554 -0.104 0.000 2.840 214 T HA 0.584 4.933 4.350 -0.003 0.000 0.287 214 T C -0.837 173.811 174.700 -0.087 0.000 0.991 214 T CA -0.407 61.645 62.100 -0.080 0.000 0.964 214 T CB 1.184 70.016 68.868 -0.060 0.000 0.954 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.898 125.073 121.223 -0.080 0.000 2.356 215 L HA 0.725 5.063 4.340 -0.003 0.000 0.277 215 L C 0.118 176.948 176.870 -0.067 0.000 0.996 215 L CA -0.706 54.076 54.840 -0.097 0.000 0.822 215 L CB 1.947 43.948 42.059 -0.097 0.000 1.256 215 L HN 0.806 nan 8.230 nan 0.000 0.413 216 T N -1.959 112.547 114.554 -0.080 0.000 2.916 216 T HA 0.519 4.867 4.350 -0.003 0.000 0.305 216 T C -1.300 173.387 174.700 -0.022 0.000 1.119 216 T CA -0.712 61.390 62.100 0.004 0.000 1.008 216 T CB 1.327 70.213 68.868 0.031 0.000 1.129 216 T HN 0.360 nan 8.240 nan 0.000 0.480 217 W N 1.172 122.559 121.300 0.146 0.000 2.496 217 W HA 0.597 5.254 4.660 -0.004 0.000 0.327 217 W C 0.309 176.945 176.519 0.196 0.000 1.086 217 W CA -0.544 56.921 57.345 0.199 0.000 1.222 217 W CB 1.733 31.307 29.460 0.190 0.000 1.304 217 W HN 0.644 nan 8.180 nan 0.000 0.547 218 Q N 2.514 122.630 119.800 0.527 0.000 2.342 218 Q HA 0.468 4.806 4.340 -0.003 0.000 0.267 218 Q C -0.664 175.451 176.000 0.191 0.000 1.038 218 Q CA -1.230 54.750 55.803 0.296 0.000 0.832 218 Q CB 2.778 31.656 28.738 0.234 0.000 1.323 218 Q HN 0.361 nan 8.270 nan 0.000 0.448 219 R N 2.146 122.622 120.500 -0.040 0.000 2.360 219 R HA 0.147 4.485 4.340 -0.003 0.000 0.318 219 R C -1.038 175.148 176.300 -0.189 0.000 0.950 219 R CA -0.174 55.695 56.100 -0.385 0.000 0.837 219 R CB 0.621 30.603 30.300 -0.530 0.000 1.165 219 R HN 0.659 nan 8.270 nan 0.000 0.458 220 D N 3.663 123.970 120.400 -0.156 0.000 2.751 220 D HA -0.190 4.448 4.640 -0.003 0.000 0.233 220 D C 0.730 177.017 176.300 -0.021 0.000 1.149 220 D CA 1.917 55.878 54.000 -0.064 0.000 0.682 220 D CB -1.078 39.682 40.800 -0.067 0.000 1.068 220 D HN 1.079 nan 8.370 nan 0.000 0.429 221 G N -1.107 107.700 108.800 0.011 0.000 2.159 221 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.256 221 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.256 221 G C -0.077 174.819 174.900 -0.006 0.000 0.977 221 G CA 0.424 45.537 45.100 0.021 0.000 0.652 221 G HN 0.391 nan 8.290 nan 0.000 0.531 222 E N 1.194 121.390 120.200 -0.005 0.000 2.187 222 E HA 0.378 4.726 4.350 -0.003 0.000 0.268 222 E C -0.621 175.991 176.600 0.020 0.000 0.896 222 E CA -0.779 55.617 56.400 -0.006 0.000 0.766 222 E CB 1.225 30.919 29.700 -0.010 0.000 1.142 222 E HN 0.241 nan 8.360 nan 0.000 0.408 223 D N 2.079 122.489 120.400 0.016 0.000 2.472 223 D HA -0.011 4.627 4.640 -0.003 0.000 0.237 223 D C 0.257 176.603 176.300 0.077 0.000 1.141 223 D CA 0.400 54.430 54.000 0.049 0.000 0.875 223 D CB 0.665 41.477 40.800 0.020 0.000 1.192 223 D HN 0.114 nan 8.370 nan 0.000 0.450 224 Q N 1.579 121.460 119.800 0.133 0.000 2.553 224 Q HA 0.116 4.454 4.340 -0.003 0.000 0.395 224 Q C 0.866 176.939 176.000 0.122 0.000 0.971 224 Q CA -0.173 55.712 55.803 0.137 0.000 1.090 224 Q CB 0.387 29.250 28.738 0.208 0.000 1.328 224 Q HN 0.391 nan 8.270 nan 0.000 0.413 225 T N 0.338 114.943 114.554 0.085 0.000 2.684 225 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 225 T C 1.417 176.151 174.700 0.057 0.000 1.036 225 T CA 1.553 63.693 62.100 0.067 0.000 1.148 225 T CB 0.233 69.125 68.868 0.041 0.000 0.863 225 T HN 0.291 nan 8.240 nan 0.000 0.436 226 Q N 0.537 120.365 119.800 0.047 0.000 2.435 226 Q HA 0.058 4.396 4.340 -0.003 0.000 0.207 226 Q C 1.375 177.398 176.000 0.037 0.000 0.956 226 Q CA 0.716 56.540 55.803 0.035 0.000 0.917 226 Q CB 0.206 28.960 28.738 0.027 0.000 0.997 226 Q HN 0.413 nan 8.270 nan 0.000 0.497 227 D N -0.958 119.473 120.400 0.051 0.000 2.398 227 D HA 0.062 4.700 4.640 -0.003 0.000 0.210 227 D C -0.329 175.996 176.300 0.042 0.000 1.094 227 D CA 0.275 54.300 54.000 0.041 0.000 0.839 227 D CB 0.664 41.495 40.800 0.051 0.000 0.963 227 D HN 0.016 nan 8.370 nan 0.000 0.506 228 T N 1.031 115.632 114.554 0.077 0.000 2.767 228 T HA 0.157 4.505 4.350 -0.003 0.000 0.288 228 T C 0.074 174.828 174.700 0.091 0.000 0.963 228 T CA -0.418 61.751 62.100 0.114 0.000 1.019 228 T CB 2.137 71.126 68.868 0.201 0.000 0.923 228 T HN -0.066 nan 8.240 nan 0.000 0.468 229 E N 4.000 124.266 120.200 0.111 0.000 2.089 229 E HA 0.300 4.648 4.350 -0.003 0.000 0.284 229 E C -1.011 175.634 176.600 0.074 0.000 1.023 229 E CA -0.369 56.093 56.400 0.104 0.000 0.819 229 E CB 0.387 30.196 29.700 0.182 0.000 1.076 229 E HN 0.518 nan 8.360 nan 0.000 0.396 230 L N 6.273 127.460 121.223 -0.059 0.000 2.316 230 L HA 0.305 4.644 4.340 -0.003 0.000 0.280 230 L C -0.071 176.599 176.870 -0.334 0.000 1.006 230 L CA -1.041 53.702 54.840 -0.161 0.000 0.836 230 L CB 1.559 43.574 42.059 -0.074 0.000 1.221 230 L HN 0.437 nan 8.230 nan 0.000 0.418 231 V N 0.333 119.849 119.914 -0.663 0.000 2.834 231 V HA 0.332 4.450 4.120 -0.003 0.000 0.301 231 V C 0.308 176.182 176.094 -0.368 0.000 1.066 231 V CA -0.695 61.215 62.300 -0.650 0.000 1.052 231 V CB 1.359 32.530 31.823 -1.086 0.000 1.021 231 V HN 0.817 nan 8.190 nan 0.000 0.480 232 E N 1.632 121.688 120.200 -0.241 0.000 2.392 232 E HA 0.148 4.496 4.350 -0.003 0.000 0.264 232 E C -0.078 176.465 176.600 -0.095 0.000 1.024 232 E CA -0.267 56.053 56.400 -0.135 0.000 0.903 232 E CB 0.621 30.267 29.700 -0.090 0.000 0.963 232 E HN 0.916 nan 8.360 nan 0.000 0.432 233 T N 4.843 119.378 114.554 -0.031 0.000 2.902 233 T HA 0.074 4.422 4.350 -0.003 0.000 0.301 233 T C 0.050 174.808 174.700 0.096 0.000 1.012 233 T CA 0.221 62.360 62.100 0.064 0.000 1.151 233 T CB 0.122 69.036 68.868 0.077 0.000 0.946 233 T HN 0.425 nan 8.240 nan 0.000 0.542 234 R N 3.069 123.669 120.500 0.165 0.000 2.686 234 R HA 0.557 4.895 4.340 -0.003 0.000 0.283 234 R C -3.300 173.122 176.300 0.204 0.000 0.978 234 R CA -2.475 53.722 56.100 0.161 0.000 0.897 234 R CB 1.528 31.881 30.300 0.089 0.000 1.192 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.093 nan 4.420 nan 0.000 0.280 235 P C 0.038 177.250 177.300 -0.146 0.000 1.244 235 P CA -0.156 62.853 63.100 -0.151 0.000 0.784 235 P CB 1.652 33.290 31.700 -0.103 0.000 0.913 236 A N 3.276 125.949 122.820 -0.244 0.000 2.014 236 A HA 0.243 4.561 4.320 -0.003 0.000 0.218 236 A C 1.708 179.225 177.584 -0.112 0.000 1.163 236 A CA 1.537 53.494 52.037 -0.134 0.000 0.652 236 A CB -1.302 17.615 19.000 -0.139 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.449 237 G N -0.205 108.502 108.800 -0.153 0.000 2.195 237 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.224 237 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.224 237 G C 0.183 175.021 174.900 -0.102 0.000 0.990 237 G CA 0.748 45.785 45.100 -0.105 0.000 0.639 237 G HN 0.873 nan 8.290 nan 0.000 0.514 238 D N -0.363 119.963 120.400 -0.124 0.000 2.559 238 D HA 0.358 4.996 4.640 -0.003 0.000 0.234 238 D C 1.231 177.463 176.300 -0.113 0.000 1.226 238 D CA 0.341 54.282 54.000 -0.097 0.000 0.830 238 D CB -0.180 40.576 40.800 -0.074 0.000 1.028 238 D HN 1.131 nan 8.370 nan 0.000 0.492 239 R N -1.410 118.998 120.500 -0.154 0.000 3.428 239 R HA -0.233 4.105 4.340 -0.003 0.000 0.404 239 R C -0.287 175.872 176.300 -0.236 0.000 0.489 239 R CA 1.752 57.764 56.100 -0.148 0.000 1.482 239 R CB -2.880 27.350 30.300 -0.116 0.000 1.960 239 R HN 0.321 nan 8.270 nan 0.000 0.331 240 T N -1.499 112.891 114.554 -0.274 0.000 2.862 240 T HA 0.698 5.046 4.350 -0.003 0.000 0.276 240 T C 0.053 174.323 174.700 -0.716 0.000 0.974 240 T CA -0.401 61.536 62.100 -0.273 0.000 0.966 240 T CB 0.926 69.729 68.868 -0.109 0.000 1.072 240 T HN 0.208 nan 8.240 nan 0.000 0.538 241 F N -0.347 119.329 119.950 -0.455 0.000 2.598 241 F HA 0.602 5.126 4.527 -0.005 0.000 0.327 241 F C 0.399 175.674 175.800 -0.876 0.000 1.057 241 F CA -1.015 56.602 58.000 -0.639 0.000 0.957 241 F CB 2.354 40.941 39.000 -0.688 0.000 1.278 241 F HN 0.575 nan 8.300 nan 0.000 0.484 242 Q N 0.964 120.669 119.800 -0.158 0.000 2.423 242 Q HA 0.647 4.985 4.340 -0.003 0.000 0.278 242 Q C -1.442 174.769 176.000 0.352 0.000 1.097 242 Q CA -1.300 54.608 55.803 0.176 0.000 0.809 242 Q CB 3.736 32.637 28.738 0.272 0.000 1.391 242 Q HN 0.515 nan 8.270 nan 0.000 0.428 243 K N 1.364 122.043 120.400 0.464 0.000 2.568 243 K HA 0.513 4.831 4.320 -0.003 0.000 0.273 243 K C -1.969 174.713 176.600 0.137 0.000 0.951 243 K CA -0.629 55.779 56.287 0.202 0.000 0.854 243 K CB 1.933 34.560 32.500 0.212 0.000 1.424 243 K HN 0.751 nan 8.250 nan 0.000 0.427 244 W N 0.877 122.071 121.300 -0.177 0.000 3.083 244 W HA 0.819 5.476 4.660 -0.005 0.000 0.333 244 W C -1.884 174.512 176.519 -0.205 0.000 1.217 244 W CA -1.115 56.004 57.345 -0.377 0.000 1.170 244 W CB 1.323 30.170 29.460 -1.023 0.000 1.437 244 W HN 0.672 nan 8.180 nan 0.000 0.557 245 A N 1.425 124.432 122.820 0.312 0.000 2.374 245 A HA 0.865 5.183 4.320 -0.003 0.000 0.305 245 A C -1.326 176.626 177.584 0.613 0.000 1.053 245 A CA -0.581 51.685 52.037 0.382 0.000 0.726 245 A CB 1.307 20.448 19.000 0.235 0.000 1.229 245 A HN 1.240 nan 8.150 nan 0.000 0.431 246 A N 1.395 124.512 122.820 0.495 0.000 2.386 246 A HA 0.816 5.134 4.320 -0.003 0.000 0.311 246 A C -0.388 177.144 177.584 -0.088 0.000 1.068 246 A CA -0.276 51.867 52.037 0.176 0.000 0.743 246 A CB 1.331 20.371 19.000 0.066 0.000 1.258 246 A HN 2.133 nan 8.150 nan 0.000 0.429 247 V N -0.082 119.531 119.914 -0.501 0.000 2.823 247 V HA 0.787 4.905 4.120 -0.003 0.000 0.312 247 V C -0.386 175.400 176.094 -0.514 0.000 1.072 247 V CA -0.880 61.108 62.300 -0.520 0.000 0.937 247 V CB 1.389 32.772 31.823 -0.733 0.000 1.013 247 V HN 0.616 nan 8.190 nan 0.000 0.430 248 V N 4.596 124.300 119.914 -0.351 0.000 2.406 248 V HA 0.560 4.678 4.120 -0.003 0.000 0.272 248 V C 0.241 176.125 176.094 -0.351 0.000 1.043 248 V CA 0.124 62.234 62.300 -0.316 0.000 0.915 248 V CB 1.250 32.962 31.823 -0.185 0.000 0.988 248 V HN 1.069 nan 8.190 nan 0.000 0.466 249 V N 4.442 124.104 119.914 -0.420 0.000 2.823 249 V HA 0.744 4.863 4.120 -0.003 0.000 0.312 249 V C -2.822 173.166 176.094 -0.176 0.000 1.072 249 V CA -2.983 59.084 62.300 -0.390 0.000 0.937 249 V CB 2.075 33.421 31.823 -0.794 0.000 1.013 249 V HN 0.632 nan 8.190 nan 0.000 0.430 250 P HA 0.172 nan 4.420 nan 0.000 0.265 250 P C 0.122 177.439 177.300 0.028 0.000 1.193 250 P CA 0.301 63.425 63.100 0.040 0.000 0.765 250 P CB 0.406 32.157 31.700 0.085 0.000 0.823 251 S N 2.206 117.930 115.700 0.041 0.000 2.552 251 S HA 0.294 4.762 4.470 -0.003 0.000 0.289 251 S C 1.423 176.070 174.600 0.078 0.000 1.304 251 S CA 0.387 58.618 58.200 0.052 0.000 1.063 251 S CB -0.556 62.682 63.200 0.063 0.000 0.848 251 S HN 0.990 nan 8.310 nan 0.000 0.499 252 G N 2.423 111.281 108.800 0.097 0.000 2.225 252 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.254 252 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.254 252 G C 0.325 175.295 174.900 0.118 0.000 0.988 252 G CA 0.319 45.480 45.100 0.103 0.000 0.625 252 G HN 0.747 nan 8.290 nan 0.000 0.527 253 E N 0.164 120.443 120.200 0.131 0.000 2.465 253 E HA 0.241 4.589 4.350 -0.003 0.000 0.195 253 E C 1.595 178.356 176.600 0.268 0.000 1.028 253 E CA 0.122 56.629 56.400 0.179 0.000 0.899 253 E CB 0.171 29.989 29.700 0.197 0.000 1.032 253 E HN 0.572 nan 8.360 nan 0.000 0.468 254 E N 0.985 121.318 120.200 0.221 0.000 2.130 254 E HA -0.206 4.143 4.350 -0.003 0.000 0.196 254 E C 1.656 178.471 176.600 0.359 0.000 0.998 254 E CA 1.002 57.555 56.400 0.256 0.000 0.806 254 E CB 0.067 29.951 29.700 0.306 0.000 0.738 254 E HN 0.108 nan 8.360 nan 0.000 0.459 255 Q N -0.054 119.915 119.800 0.282 0.000 2.472 255 Q HA 0.018 4.356 4.340 -0.003 0.000 0.208 255 Q C 1.425 177.544 176.000 0.198 0.000 0.958 255 Q CA 0.569 56.511 55.803 0.232 0.000 0.932 255 Q CB 0.129 28.960 28.738 0.156 0.000 1.007 255 Q HN 0.293 nan 8.270 nan 0.000 0.508 256 R N -0.815 119.804 120.500 0.197 0.000 2.299 256 R HA 0.031 4.369 4.340 -0.003 0.000 0.197 256 R C -0.118 176.149 176.300 -0.055 0.000 0.971 256 R CA 0.242 56.365 56.100 0.038 0.000 1.030 256 R CB 0.318 30.582 30.300 -0.061 0.000 0.932 256 R HN 0.120 nan 8.270 nan 0.000 0.477 257 Y N 0.194 120.598 120.300 0.173 0.000 2.342 257 Y HA 0.240 4.789 4.550 -0.003 0.000 0.334 257 Y C 0.423 176.575 175.900 0.420 0.000 1.067 257 Y CA -0.715 57.554 58.100 0.281 0.000 1.128 257 Y CB 1.919 40.466 38.460 0.145 0.000 1.200 257 Y HN -0.137 nan 8.280 nan 0.000 0.464 258 T N -0.668 114.233 114.554 0.578 0.000 2.881 258 T HA 0.397 4.746 4.350 -0.003 0.000 0.290 258 T C -0.954 173.711 174.700 -0.059 0.000 1.000 258 T CA -0.823 61.419 62.100 0.236 0.000 0.978 258 T CB 0.807 69.708 68.868 0.055 0.000 0.997 258 T HN 0.778 nan 8.240 nan 0.000 0.443 259 c N 4.693 122.924 118.600 -0.614 0.000 2.388 259 c HA 0.556 5.124 4.570 -0.003 0.000 0.362 259 c C -0.218 173.455 174.090 -0.696 0.000 1.266 259 c CA -0.262 55.472 56.329 -0.991 0.000 2.028 259 c CB -0.915 40.835 42.510 -1.267 0.000 2.440 259 c HN 0.976 nan 8.230 nan 0.000 0.547 260 H N 4.165 123.052 119.070 -0.306 0.000 2.505 260 H HA 0.535 5.088 4.556 -0.003 0.000 0.338 260 H C -0.853 174.379 175.328 -0.161 0.000 1.057 260 H CA -0.328 55.620 56.048 -0.167 0.000 1.202 260 H CB 1.833 31.534 29.762 -0.103 0.000 1.466 260 H HN 0.498 nan 8.280 nan 0.000 0.499 261 V N 4.017 123.908 119.914 -0.038 0.000 2.487 261 V HA 0.232 4.351 4.120 -0.003 0.000 0.298 261 V C -0.300 175.777 176.094 -0.028 0.000 1.028 261 V CA -0.755 61.507 62.300 -0.063 0.000 0.860 261 V CB 1.994 33.766 31.823 -0.086 0.000 0.991 261 V HN 0.719 nan 8.190 nan 0.000 0.427 262 Q N 3.068 122.846 119.800 -0.037 0.000 2.340 262 Q HA 0.703 5.042 4.340 -0.003 0.000 0.268 262 Q C -1.267 174.731 176.000 -0.004 0.000 1.031 262 Q CA -0.677 55.114 55.803 -0.021 0.000 0.804 262 Q CB 2.741 31.459 28.738 -0.034 0.000 1.286 262 Q HN 0.879 nan 8.270 nan 0.000 0.448 263 H N -0.246 118.762 119.070 -0.102 0.000 3.079 263 H HA 0.052 4.606 4.556 -0.003 0.000 0.356 263 H C -0.015 175.281 175.328 -0.053 0.000 1.221 263 H CA -0.397 55.584 56.048 -0.111 0.000 1.185 263 H CB 1.365 31.032 29.762 -0.158 0.000 1.882 263 H HN 0.734 nan 8.280 nan 0.000 0.543 264 E N 1.888 121.744 120.200 -0.573 0.000 2.268 264 E HA -0.043 4.306 4.350 -0.003 0.000 0.195 264 E C 1.403 177.955 176.600 -0.080 0.000 0.995 264 E CA 1.101 57.333 56.400 -0.280 0.000 0.836 264 E CB -0.016 29.506 29.700 -0.296 0.000 0.763 264 E HN 0.644 nan 8.360 nan 0.000 0.491 265 G N 1.072 109.931 108.800 0.098 0.000 2.744 265 G HA2 0.035 3.993 3.960 -0.003 0.000 0.211 265 G HA3 0.035 3.993 3.960 -0.003 0.000 0.211 265 G C 0.509 175.517 174.900 0.181 0.000 1.143 265 G CA -0.115 45.136 45.100 0.252 0.000 0.788 265 G HN 0.110 nan 8.290 nan 0.000 0.534 266 L N 0.708 122.021 121.223 0.149 0.000 2.275 266 L HA 0.277 4.615 4.340 -0.003 0.000 0.288 266 L C -1.253 175.645 176.870 0.047 0.000 1.046 266 L CA -1.834 53.058 54.840 0.087 0.000 0.805 266 L CB 2.017 44.120 42.059 0.075 0.000 1.193 266 L HN -0.083 nan 8.230 nan 0.000 0.426 267 P HA -0.086 nan 4.420 nan 0.000 0.215 267 P C -0.425 176.884 177.300 0.015 0.000 1.153 267 P CA 1.389 64.503 63.100 0.023 0.000 0.853 267 P CB 0.279 31.993 31.700 0.024 0.000 0.788 268 K N -1.499 118.911 120.400 0.018 0.000 2.435 268 K HA 0.460 4.778 4.320 -0.003 0.000 0.251 268 K C -2.769 173.842 176.600 0.017 0.000 0.954 268 K CA -2.433 53.862 56.287 0.014 0.000 0.820 268 K CB 1.249 33.758 32.500 0.014 0.000 1.292 268 K HN -0.245 nan 8.250 nan 0.000 0.436 269 P HA 0.067 nan 4.420 nan 0.000 0.269 269 P C -0.849 176.464 177.300 0.023 0.000 1.209 269 P CA -0.085 63.027 63.100 0.021 0.000 0.776 269 P CB 0.464 32.181 31.700 0.028 0.000 0.876 270 L N 1.758 122.985 121.223 0.006 0.000 2.343 270 L HA 0.442 4.780 4.340 -0.003 0.000 0.275 270 L C 0.437 177.269 176.870 -0.062 0.000 1.056 270 L CA -0.295 54.534 54.840 -0.018 0.000 0.804 270 L CB 1.197 43.240 42.059 -0.027 0.000 1.203 270 L HN 0.287 nan 8.230 nan 0.000 0.440 271 T N 3.410 117.907 114.554 -0.096 0.000 2.792 271 T HA 0.667 5.015 4.350 -0.003 0.000 0.280 271 T C -0.494 174.102 174.700 -0.174 0.000 0.990 271 T CA -0.469 61.488 62.100 -0.238 0.000 0.960 271 T CB 1.333 70.090 68.868 -0.185 0.000 0.939 271 T HN 0.123 nan 8.240 nan 0.000 0.439 272 L N 2.833 123.921 121.223 -0.225 0.000 2.341 272 L HA 0.729 5.067 4.340 -0.003 0.000 0.267 272 L C 0.347 177.189 176.870 -0.045 0.000 1.009 272 L CA -0.813 53.964 54.840 -0.105 0.000 0.819 272 L CB 1.610 43.620 42.059 -0.082 0.000 1.323 272 L HN 0.430 nan 8.230 nan 0.000 0.425 273 R N -0.119 120.424 120.500 0.073 0.000 2.867 273 R HA 0.333 4.671 4.340 -0.003 0.000 0.268 273 R C -1.365 175.112 176.300 0.295 0.000 1.014 273 R CA -0.801 55.425 56.100 0.211 0.000 0.946 273 R CB 2.058 32.451 30.300 0.154 0.000 1.208 273 R HN 0.742 nan 8.270 nan 0.000 0.477 274 W N 3.160 124.586 121.300 0.209 0.000 2.322 274 W HA 0.017 4.676 4.660 -0.001 0.000 0.328 274 W C -1.023 175.557 176.519 0.101 0.000 1.395 274 W CA 0.336 57.780 57.345 0.166 0.000 1.267 274 W CB 0.772 30.342 29.460 0.183 0.000 1.259 274 W HN 0.373 nan 8.180 nan 0.000 0.560 275 E N 7.990 127.742 120.200 -0.746 0.000 2.121 275 E HA 0.240 4.588 4.350 -0.003 0.000 0.255 275 E C -1.647 174.219 176.600 -1.224 0.000 0.906 275 E CA -1.526 54.421 56.400 -0.754 0.000 0.745 275 E CB 1.131 30.616 29.700 -0.358 0.000 1.155 275 E HN 0.377 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.703 63.100 -0.662 0.000 0.800 276 P CB 0.000 31.499 31.700 -0.335 0.000 0.726