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 3kpm_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.732 174.900 -0.280 0.000 0.946 1 G CA 0.000 45.009 45.100 -0.151 0.000 0.502 2 S N 0.091 115.573 115.700 -0.364 0.000 2.585 2 S HA 0.781 5.250 4.470 -0.002 0.000 0.277 2 S C -0.717 173.557 174.600 -0.544 0.000 1.241 2 S CA -0.555 57.468 58.200 -0.295 0.000 1.041 2 S CB 0.852 63.962 63.200 -0.149 0.000 0.987 2 S HN 0.529 nan 8.310 nan 0.000 0.512 3 H N 0.280 119.351 119.070 0.001 0.000 2.980 3 H HA 0.588 5.143 4.556 -0.002 0.000 0.367 3 H C -0.696 174.647 175.328 0.026 0.000 1.206 3 H CA -0.659 55.396 56.048 0.011 0.000 1.126 3 H CB 1.979 31.740 29.762 -0.002 0.000 1.838 3 H HN 0.694 nan 8.280 nan 0.000 0.552 4 S N 1.141 116.949 115.700 0.179 0.000 2.570 4 S HA 0.657 5.126 4.470 -0.002 0.000 0.286 4 S C -0.511 174.171 174.600 0.136 0.000 1.099 4 S CA -0.940 57.337 58.200 0.127 0.000 0.913 4 S CB 2.705 65.952 63.200 0.079 0.000 1.085 4 S HN 0.600 nan 8.310 nan 0.000 0.480 5 M N 2.357 122.024 119.600 0.112 0.000 2.326 5 M HA 0.638 5.117 4.480 -0.002 0.000 0.306 5 M C -1.566 174.746 176.300 0.020 0.000 1.054 5 M CA -0.384 54.984 55.300 0.114 0.000 0.922 5 M CB 1.499 34.179 32.600 0.133 0.000 1.632 5 M HN 0.757 nan 8.290 nan 0.000 0.436 6 R N 3.444 123.921 120.500 -0.038 0.000 2.604 6 R HA 0.429 4.768 4.340 -0.002 0.000 0.281 6 R C -2.156 173.901 176.300 -0.405 0.000 1.020 6 R CA -0.566 55.370 56.100 -0.274 0.000 0.899 6 R CB 1.923 32.018 30.300 -0.341 0.000 1.205 6 R HN 0.709 nan 8.270 nan 0.000 0.450 7 Y N 1.582 121.631 120.300 -0.417 0.000 2.377 7 Y HA 0.516 5.065 4.550 -0.002 0.000 0.339 7 Y C -0.191 175.497 175.900 -0.354 0.000 1.011 7 Y CA -0.547 57.422 58.100 -0.219 0.000 1.093 7 Y CB 1.466 39.766 38.460 -0.267 0.000 1.201 7 Y HN 0.357 nan 8.280 nan 0.000 0.455 8 F N 3.046 123.165 119.950 0.280 0.000 2.477 8 F HA 0.436 4.962 4.527 -0.001 0.000 0.335 8 F C -1.099 174.881 175.800 0.300 0.000 1.130 8 F CA -1.198 56.922 58.000 0.201 0.000 0.948 8 F CB 0.905 40.002 39.000 0.162 0.000 1.154 8 F HN 0.286 nan 8.300 nan 0.000 0.439 9 Y N 1.126 121.502 120.300 0.128 0.000 2.360 9 Y HA 0.586 5.135 4.550 -0.003 0.000 0.337 9 Y C 0.216 176.054 175.900 -0.105 0.000 1.039 9 Y CA -1.929 56.082 58.100 -0.148 0.000 1.109 9 Y CB 1.944 40.255 38.460 -0.248 0.000 1.201 9 Y HN 0.382 nan 8.280 nan 0.000 0.458 10 T N 2.514 117.030 114.554 -0.062 0.000 2.840 10 T HA 0.748 5.098 4.350 -0.002 0.000 0.287 10 T C -0.677 174.012 174.700 -0.019 0.000 0.991 10 T CA -0.696 61.406 62.100 0.003 0.000 0.964 10 T CB 1.224 70.100 68.868 0.014 0.000 0.954 10 T HN 0.678 nan 8.240 nan 0.000 0.438 11 A N 4.199 127.105 122.820 0.143 0.000 2.319 11 A HA 0.819 5.138 4.320 -0.002 0.000 0.310 11 A C -0.507 177.196 177.584 0.198 0.000 1.152 11 A CA -0.742 51.450 52.037 0.257 0.000 0.783 11 A CB 0.957 20.217 19.000 0.433 0.000 1.184 11 A HN 0.851 nan 8.150 nan 0.000 0.474 12 M N 3.793 123.488 119.600 0.159 0.000 2.142 12 M HA 0.411 4.890 4.480 -0.002 0.000 0.299 12 M C -0.050 176.318 176.300 0.115 0.000 0.960 12 M CA -0.357 55.014 55.300 0.117 0.000 0.920 12 M CB 1.630 34.271 32.600 0.069 0.000 1.541 12 M HN 0.833 nan 8.290 nan 0.000 0.429 13 S N 5.102 120.877 115.700 0.124 0.000 2.617 13 S HA 0.642 5.111 4.470 -0.002 0.000 0.269 13 S C -0.263 174.376 174.600 0.066 0.000 1.292 13 S CA -0.635 57.630 58.200 0.110 0.000 1.010 13 S CB 0.880 64.168 63.200 0.146 0.000 0.944 13 S HN 0.898 nan 8.310 nan 0.000 0.536 14 R N -0.731 119.802 120.500 0.056 0.000 2.924 14 R HA 0.339 4.678 4.340 -0.002 0.000 0.233 14 R C -3.461 172.859 176.300 0.032 0.000 1.685 14 R CA -1.429 54.691 56.100 0.032 0.000 1.462 14 R CB -0.330 29.986 30.300 0.027 0.000 1.542 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA 0.018 nan 4.420 nan 0.000 0.262 15 P C 0.971 178.285 177.300 0.022 0.000 1.182 15 P CA 1.833 64.954 63.100 0.034 0.000 0.761 15 P CB 0.881 32.605 31.700 0.039 0.000 0.795 16 G N 3.190 112.003 108.800 0.022 0.000 2.199 16 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.254 16 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.254 16 G C 0.589 175.497 174.900 0.014 0.000 0.982 16 G CA -0.241 44.868 45.100 0.016 0.000 0.632 16 G HN 0.579 nan 8.290 nan 0.000 0.529 17 R N 0.105 120.615 120.500 0.016 0.000 2.727 17 R HA 0.505 4.844 4.340 -0.002 0.000 0.410 17 R C 1.016 177.328 176.300 0.019 0.000 1.101 17 R CA 0.343 56.452 56.100 0.014 0.000 1.045 17 R CB 0.683 30.990 30.300 0.011 0.000 1.380 17 R HN 1.493 nan 8.270 nan 0.000 0.587 18 G N 1.050 109.863 108.800 0.021 0.000 2.660 18 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.247 18 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.247 18 G C -0.731 174.190 174.900 0.034 0.000 1.328 18 G CA -0.887 44.228 45.100 0.025 0.000 0.884 18 G HN 0.126 nan 8.290 nan 0.000 0.531 19 E N 0.945 121.168 120.200 0.038 0.000 2.374 19 E HA 0.413 4.762 4.350 -0.002 0.000 0.260 19 E C -1.976 174.665 176.600 0.068 0.000 1.101 19 E CA -1.285 55.145 56.400 0.049 0.000 0.907 19 E CB 0.278 30.005 29.700 0.046 0.000 1.014 19 E HN 0.255 nan 8.360 nan 0.000 0.427 20 P HA 0.021 nan 4.420 nan 0.000 0.265 20 P C -0.148 177.235 177.300 0.139 0.000 1.193 20 P CA 0.289 63.458 63.100 0.114 0.000 0.765 20 P CB 0.416 32.201 31.700 0.141 0.000 0.823 21 R N 3.139 123.715 120.500 0.127 0.000 2.438 21 R HA 0.340 4.679 4.340 -0.002 0.000 0.287 21 R C -1.069 175.361 176.300 0.216 0.000 1.077 21 R CA -0.229 55.952 56.100 0.135 0.000 1.034 21 R CB 0.024 30.367 30.300 0.072 0.000 0.993 21 R HN 0.370 nan 8.270 nan 0.000 0.459 22 F N 6.038 126.034 119.950 0.076 0.000 2.477 22 F HA 0.497 5.023 4.527 -0.001 0.000 0.335 22 F C -1.165 174.704 175.800 0.115 0.000 1.130 22 F CA -0.758 57.297 58.000 0.092 0.000 0.948 22 F CB 0.957 40.024 39.000 0.111 0.000 1.154 22 F HN 0.342 nan 8.300 nan 0.000 0.439 23 I N 5.026 125.290 120.570 -0.510 0.000 2.509 23 I HA 0.409 4.578 4.170 -0.002 0.000 0.293 23 I C -0.684 175.121 176.117 -0.520 0.000 1.020 23 I CA -0.499 60.602 61.300 -0.332 0.000 1.088 23 I CB 2.445 40.361 38.000 -0.140 0.000 1.267 23 I HN 0.497 nan 8.210 nan 0.000 0.430 24 T N 5.463 119.892 114.554 -0.207 0.000 2.824 24 T HA 0.583 4.932 4.350 -0.002 0.000 0.282 24 T C -0.543 174.240 174.700 0.138 0.000 0.993 24 T CA -0.562 61.530 62.100 -0.012 0.000 0.967 24 T CB 1.807 70.680 68.868 0.009 0.000 0.960 24 T HN 0.393 nan 8.240 nan 0.000 0.441 25 V N 0.459 120.515 119.914 0.236 0.000 2.680 25 V HA 1.050 5.169 4.120 -0.002 0.000 0.309 25 V C 0.085 176.339 176.094 0.266 0.000 1.052 25 V CA -0.899 61.499 62.300 0.163 0.000 0.908 25 V CB 1.740 33.631 31.823 0.113 0.000 1.001 25 V HN 0.967 nan 8.190 nan 0.000 0.431 26 G N 2.103 110.854 108.800 -0.081 0.000 2.461 26 G HA2 0.698 4.657 3.960 -0.002 0.000 0.323 26 G HA3 0.698 4.657 3.960 -0.002 0.000 0.323 26 G C -1.916 172.827 174.900 -0.262 0.000 1.229 26 G CA -0.619 44.290 45.100 -0.318 0.000 0.941 26 G HN 0.664 nan 8.290 nan 0.000 0.477 27 Y N 0.418 120.851 120.300 0.221 0.000 2.462 27 Y HA 0.516 5.066 4.550 -0.002 0.000 0.346 27 Y C -0.079 176.118 175.900 0.496 0.000 0.976 27 Y CA -0.790 57.584 58.100 0.457 0.000 1.044 27 Y CB 2.908 41.584 38.460 0.359 0.000 1.230 27 Y HN 0.361 nan 8.280 nan 0.000 0.455 28 V N 4.367 124.641 119.914 0.600 0.000 2.384 28 V HA 0.270 4.389 4.120 -0.002 0.000 0.287 28 V C -0.210 176.113 176.094 0.382 0.000 1.020 28 V CA -0.686 61.811 62.300 0.329 0.000 0.850 28 V CB 0.788 32.668 31.823 0.094 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.376 123.958 120.400 0.303 0.000 3.771 29 D HA -0.241 4.398 4.640 -0.002 0.000 0.145 29 D C 0.526 177.002 176.300 0.294 0.000 0.892 29 D CA 1.740 55.890 54.000 0.250 0.000 1.080 29 D CB -0.307 40.660 40.800 0.279 0.000 0.498 29 D HN 0.688 nan 8.370 nan 0.000 0.499 30 D N 0.698 121.290 120.400 0.319 0.000 2.388 30 D HA 0.130 4.769 4.640 -0.002 0.000 0.221 30 D C -0.287 176.443 176.300 0.717 0.000 1.133 30 D CA 0.415 54.652 54.000 0.395 0.000 0.831 30 D CB 0.210 41.099 40.800 0.149 0.000 0.962 30 D HN 0.052 nan 8.370 nan 0.000 0.502 31 T N 1.526 116.508 114.554 0.714 0.000 2.772 31 T HA 0.260 4.609 4.350 -0.002 0.000 0.288 31 T C 0.066 175.011 174.700 0.408 0.000 0.994 31 T CA -0.612 61.829 62.100 0.569 0.000 0.951 31 T CB 1.670 70.855 68.868 0.527 0.000 0.933 31 T HN -0.019 nan 8.240 nan 0.000 0.447 32 L N 5.168 126.416 121.223 0.041 0.000 2.455 32 L HA 0.349 4.688 4.340 -0.002 0.000 0.272 32 L C 0.362 177.179 176.870 -0.088 0.000 1.174 32 L CA 0.395 54.963 54.840 -0.453 0.000 0.869 32 L CB -0.131 41.640 42.059 -0.481 0.000 1.130 32 L HN 0.744 nan 8.230 nan 0.000 0.474 33 F N 4.776 124.573 119.950 -0.256 0.000 2.834 33 F HA 0.518 5.044 4.527 -0.001 0.000 0.332 33 F C -0.343 175.349 175.800 -0.180 0.000 1.056 33 F CA -0.041 57.776 58.000 -0.305 0.000 1.178 33 F CB -0.198 38.535 39.000 -0.444 0.000 1.037 33 F HN 0.199 nan 8.300 nan 0.000 0.580 34 V N 0.439 119.965 119.914 -0.647 0.000 3.049 34 V HA 0.796 4.915 4.120 -0.002 0.000 0.309 34 V C -0.855 175.135 176.094 -0.174 0.000 1.148 34 V CA -1.198 60.922 62.300 -0.301 0.000 0.990 34 V CB 1.837 33.525 31.823 -0.224 0.000 1.039 34 V HN 0.577 nan 8.190 nan 0.000 0.430 35 R N 2.091 122.580 120.500 -0.018 0.000 2.774 35 R HA 0.877 5.216 4.340 -0.002 0.000 0.272 35 R C -2.209 174.186 176.300 0.158 0.000 1.000 35 R CA -0.679 55.440 56.100 0.031 0.000 0.906 35 R CB 2.429 32.707 30.300 -0.036 0.000 1.227 35 R HN 0.891 nan 8.270 nan 0.000 0.468 36 F N 1.320 121.265 119.950 -0.008 0.000 2.596 36 F HA 0.441 4.967 4.527 -0.002 0.000 0.311 36 F C -1.878 173.912 175.800 -0.016 0.000 1.116 36 F CA -0.596 57.412 58.000 0.012 0.000 0.957 36 F CB 2.472 41.505 39.000 0.055 0.000 1.250 36 F HN 0.727 nan 8.300 nan 0.000 0.444 37 D N 2.560 122.550 120.400 -0.684 0.000 2.686 37 D HA 0.190 4.829 4.640 -0.002 0.000 0.249 37 D C 0.421 176.369 176.300 -0.586 0.000 1.260 37 D CA 0.029 53.776 54.000 -0.421 0.000 0.910 37 D CB 2.146 42.805 40.800 -0.236 0.000 1.323 37 D HN 0.524 nan 8.370 nan 0.000 0.561 38 S N 2.386 117.941 115.700 -0.240 0.000 2.469 38 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 38 S C 0.929 175.477 174.600 -0.086 0.000 0.998 38 S CA 0.777 58.928 58.200 -0.081 0.000 0.957 38 S CB 0.090 63.420 63.200 0.216 0.000 0.764 38 S HN 0.386 nan 8.310 nan 0.000 0.514 39 D N 1.938 122.283 120.400 -0.092 0.000 2.340 39 D HA 0.420 5.059 4.640 -0.002 0.000 0.220 39 D C 0.802 177.045 176.300 -0.095 0.000 1.039 39 D CA 0.384 54.344 54.000 -0.067 0.000 0.866 39 D CB 0.127 40.901 40.800 -0.042 0.000 0.913 39 D HN 0.602 nan 8.370 nan 0.000 0.523 40 A N -0.031 122.695 122.820 -0.156 0.000 2.466 40 A HA 0.163 4.482 4.320 -0.002 0.000 0.238 40 A C 1.696 179.217 177.584 -0.104 0.000 1.074 40 A CA 0.043 51.992 52.037 -0.146 0.000 0.774 40 A CB 0.359 19.232 19.000 -0.212 0.000 1.015 40 A HN 0.104 nan 8.150 nan 0.000 0.498 41 T N 1.058 115.563 114.554 -0.080 0.000 2.665 41 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 41 T C 0.740 175.410 174.700 -0.050 0.000 1.035 41 T CA 2.188 64.254 62.100 -0.056 0.000 1.151 41 T CB -0.149 68.690 68.868 -0.048 0.000 0.862 41 T HN 0.590 nan 8.240 nan 0.000 0.438 42 S N 1.686 117.351 115.700 -0.058 0.000 2.259 42 S HA 0.378 4.847 4.470 -0.002 0.000 0.181 42 S C -2.772 171.797 174.600 -0.052 0.000 1.589 42 S CA -1.119 57.057 58.200 -0.039 0.000 1.234 42 S CB 1.315 64.501 63.200 -0.023 0.000 1.119 42 S HN 0.174 nan 8.310 nan 0.000 0.458 43 P HA 0.169 nan 4.420 nan 0.000 0.261 43 P C -0.054 177.254 177.300 0.014 0.000 1.183 43 P CA 0.146 63.127 63.100 -0.198 0.000 0.761 43 P CB 0.325 31.853 31.700 -0.286 0.000 0.785 44 R N 1.078 121.588 120.500 0.017 0.000 2.752 44 R HA 0.482 4.821 4.340 -0.002 0.000 0.271 44 R C -1.031 175.483 176.300 0.357 0.000 1.026 44 R CA -1.218 55.050 56.100 0.279 0.000 0.901 44 R CB 1.013 31.410 30.300 0.161 0.000 1.243 44 R HN -0.002 nan 8.270 nan 0.000 0.463 45 K N 1.785 122.463 120.400 0.464 0.000 2.447 45 K HA 0.088 4.407 4.320 -0.002 0.000 0.281 45 K C -0.683 176.067 176.600 0.250 0.000 1.031 45 K CA 0.484 57.032 56.287 0.433 0.000 1.019 45 K CB 0.742 33.540 32.500 0.497 0.000 0.918 45 K HN 0.534 nan 8.250 nan 0.000 0.476 46 E N 4.124 124.392 120.200 0.114 0.000 2.222 46 E HA 0.283 4.632 4.350 -0.002 0.000 0.267 46 E C -2.390 174.128 176.600 -0.136 0.000 0.884 46 E CA -2.161 54.149 56.400 -0.150 0.000 0.764 46 E CB 1.985 31.609 29.700 -0.127 0.000 1.169 46 E HN 0.306 nan 8.360 nan 0.000 0.413 47 P HA 0.099 nan 4.420 nan 0.000 0.271 47 P C -0.160 177.050 177.300 -0.149 0.000 1.216 47 P CA -0.232 62.786 63.100 -0.136 0.000 0.776 47 P CB 1.038 32.592 31.700 -0.244 0.000 0.881 48 R N 0.754 121.167 120.500 -0.145 0.000 2.531 48 R HA 0.458 4.797 4.340 -0.002 0.000 0.316 48 R C 0.079 176.259 176.300 -0.200 0.000 0.955 48 R CA -0.185 55.817 56.100 -0.163 0.000 1.120 48 R CB 0.907 31.112 30.300 -0.158 0.000 1.361 48 R HN 0.553 nan 8.270 nan 0.000 0.534 49 A N 0.936 123.562 122.820 -0.322 0.000 2.449 49 A HA 0.606 4.925 4.320 -0.002 0.000 0.302 49 A C -2.249 175.023 177.584 -0.519 0.000 1.048 49 A CA -1.297 50.449 52.037 -0.485 0.000 0.708 49 A CB 1.911 20.388 19.000 -0.873 0.000 1.274 49 A HN -0.200 nan 8.150 nan 0.000 0.410 50 P HA -0.141 nan 4.420 nan 0.000 0.218 50 P C 1.313 178.545 177.300 -0.113 0.000 1.148 50 P CA 1.552 64.558 63.100 -0.157 0.000 0.822 50 P CB -0.046 31.637 31.700 -0.030 0.000 0.784 51 W N -1.456 119.848 121.300 0.006 0.000 2.595 51 W HA 0.115 4.774 4.660 -0.002 0.000 0.257 51 W C 1.186 177.697 176.519 -0.014 0.000 1.267 51 W CA -0.066 57.274 57.345 -0.008 0.000 1.300 51 W CB -1.253 28.188 29.460 -0.031 0.000 1.120 51 W HN -0.092 nan 8.180 nan 0.000 0.618 52 I N 1.772 122.180 120.570 -0.271 0.000 3.226 52 I HA -0.055 4.114 4.170 -0.002 0.000 0.277 52 I C 2.058 178.241 176.117 0.110 0.000 1.243 52 I CA 1.010 62.233 61.300 -0.127 0.000 1.459 52 I CB -0.299 37.552 38.000 -0.248 0.000 1.093 52 I HN -0.135 nan 8.210 nan 0.000 0.453 53 E N 0.175 120.424 120.200 0.082 0.000 2.338 53 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 53 E C 1.702 178.405 176.600 0.172 0.000 1.007 53 E CA 0.905 57.393 56.400 0.146 0.000 0.849 53 E CB -0.054 29.658 29.700 0.020 0.000 0.774 53 E HN 0.692 nan 8.360 nan 0.000 0.506 54 Q N 0.664 120.539 119.800 0.124 0.000 2.425 54 Q HA 0.041 4.380 4.340 -0.002 0.000 0.204 54 Q C -0.043 176.005 176.000 0.078 0.000 0.933 54 Q CA 0.175 56.040 55.803 0.103 0.000 0.939 54 Q CB 0.196 28.987 28.738 0.088 0.000 1.044 54 Q HN 0.024 nan 8.270 nan 0.000 0.513 55 E N 2.152 122.358 120.200 0.010 0.000 2.415 55 E HA 0.129 4.478 4.350 -0.002 0.000 0.263 55 E C 0.318 176.968 176.600 0.083 0.000 0.995 55 E CA 0.521 56.815 56.400 -0.175 0.000 0.915 55 E CB 0.669 29.787 29.700 -0.971 0.000 0.951 55 E HN 0.367 nan 8.360 nan 0.000 0.449 56 G N 3.351 112.206 108.800 0.091 0.000 2.651 56 G HA2 0.120 4.079 3.960 -0.002 0.000 0.260 56 G HA3 0.120 4.079 3.960 -0.002 0.000 0.260 56 G C -1.339 173.740 174.900 0.300 0.000 1.216 56 G CA -0.937 44.275 45.100 0.186 0.000 0.913 56 G HN 0.306 nan 8.290 nan 0.000 0.535 57 P HA -0.171 nan 4.420 nan 0.000 0.217 57 P C 1.511 178.972 177.300 0.268 0.000 1.148 57 P CA 1.538 64.834 63.100 0.326 0.000 0.828 57 P CB 0.127 31.946 31.700 0.197 0.000 0.783 58 E N -0.390 119.921 120.200 0.185 0.000 2.110 58 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 58 E C 2.229 178.897 176.600 0.113 0.000 0.988 58 E CA 1.048 57.526 56.400 0.131 0.000 0.804 58 E CB -1.558 28.200 29.700 0.098 0.000 0.745 58 E HN 0.317 nan 8.360 nan 0.000 0.458 59 Y N 0.754 121.023 120.300 -0.051 0.000 2.128 59 Y HA -0.248 4.301 4.550 -0.002 0.000 0.284 59 Y C 1.996 177.760 175.900 -0.227 0.000 1.154 59 Y CA 2.167 60.139 58.100 -0.213 0.000 1.149 59 Y CB -0.486 37.721 38.460 -0.423 0.000 0.976 59 Y HN -0.023 nan 8.280 nan 0.000 0.505 60 W N 0.712 122.187 121.300 0.292 0.000 2.388 60 W HA -0.135 4.523 4.660 -0.002 0.000 0.294 60 W C 2.159 178.721 176.519 0.072 0.000 1.212 60 W CA 0.862 58.321 57.345 0.189 0.000 1.271 60 W CB -0.336 29.242 29.460 0.198 0.000 1.126 60 W HN 0.060 nan 8.180 nan 0.000 0.535 61 D N -0.068 120.485 120.400 0.256 0.000 2.097 61 D HA -0.176 4.463 4.640 -0.002 0.000 0.195 61 D C 1.998 178.329 176.300 0.053 0.000 0.989 61 D CA 1.350 55.435 54.000 0.142 0.000 0.827 61 D CB -0.586 40.284 40.800 0.116 0.000 0.966 61 D HN 0.134 nan 8.370 nan 0.000 0.456 62 R N 0.735 121.231 120.500 -0.007 0.000 2.073 62 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 62 R C 1.953 178.180 176.300 -0.120 0.000 1.134 62 R CA 1.163 57.220 56.100 -0.071 0.000 0.952 62 R CB 0.129 30.368 30.300 -0.102 0.000 0.850 62 R HN 0.042 nan 8.270 nan 0.000 0.433 63 E N -0.276 119.809 120.200 -0.191 0.000 2.110 63 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 63 E C 1.953 178.503 176.600 -0.083 0.000 0.988 63 E CA 1.663 57.945 56.400 -0.196 0.000 0.804 63 E CB -0.212 29.298 29.700 -0.317 0.000 0.745 63 E HN 0.397 nan 8.360 nan 0.000 0.458 64 T N 1.303 115.874 114.554 0.029 0.000 2.746 64 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 64 T C 1.892 176.554 174.700 -0.064 0.000 1.039 64 T CA 1.583 63.715 62.100 0.054 0.000 1.142 64 T CB -0.145 68.828 68.868 0.175 0.000 0.866 64 T HN 0.045 nan 8.240 nan 0.000 0.444 65 Q N 0.871 120.642 119.800 -0.049 0.000 2.084 65 Q HA -0.005 4.334 4.340 -0.002 0.000 0.202 65 Q C 2.051 177.967 176.000 -0.140 0.000 0.978 65 Q CA 1.453 57.211 55.803 -0.074 0.000 0.844 65 Q CB -0.667 28.043 28.738 -0.046 0.000 0.898 65 Q HN 0.586 nan 8.270 nan 0.000 0.426 66 I N -0.377 120.098 120.570 -0.159 0.000 2.163 66 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 66 I C 2.158 178.106 176.117 -0.282 0.000 1.085 66 I CA 1.451 62.641 61.300 -0.183 0.000 1.347 66 I CB -0.327 37.575 38.000 -0.163 0.000 1.044 66 I HN 0.122 nan 8.210 nan 0.000 0.408 67 S N 0.357 115.803 115.700 -0.423 0.000 2.383 67 S HA -0.152 4.317 4.470 -0.002 0.000 0.227 67 S C 1.927 176.065 174.600 -0.770 0.000 1.026 67 S CA 1.122 58.857 58.200 -0.776 0.000 0.981 67 S CB -0.155 62.122 63.200 -1.538 0.000 0.818 67 S HN 0.366 nan 8.310 nan 0.000 0.472 68 K N 0.681 120.793 120.400 -0.480 0.000 2.057 68 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 68 K C 2.271 178.742 176.600 -0.216 0.000 1.049 68 K CA 1.562 57.725 56.287 -0.206 0.000 0.931 68 K CB -0.497 31.974 32.500 -0.047 0.000 0.714 68 K HN 0.284 nan 8.250 nan 0.000 0.440 69 T N 1.549 115.975 114.554 -0.214 0.000 2.746 69 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 69 T C 1.568 176.123 174.700 -0.243 0.000 1.039 69 T CA 1.200 63.191 62.100 -0.183 0.000 1.142 69 T CB -0.230 68.553 68.868 -0.142 0.000 0.866 69 T HN 0.181 nan 8.240 nan 0.000 0.444 70 N N 0.902 119.400 118.700 -0.337 0.000 2.166 70 N HA -0.071 4.668 4.740 -0.002 0.000 0.186 70 N C 2.048 177.114 175.510 -0.741 0.000 1.019 70 N CA 1.227 54.033 53.050 -0.407 0.000 0.856 70 N CB -0.774 37.386 38.487 -0.544 0.000 0.993 70 N HN 0.358 nan 8.380 nan 0.000 0.426 71 T N 1.711 115.704 114.554 -0.934 0.000 2.684 71 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 71 T C 1.776 176.296 174.700 -0.300 0.000 1.036 71 T CA 1.129 62.785 62.100 -0.739 0.000 1.148 71 T CB -0.091 68.629 68.868 -0.246 0.000 0.863 71 T HN 0.245 nan 8.240 nan 0.000 0.436 72 Q N 0.685 120.355 119.800 -0.216 0.000 2.046 72 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 72 Q C 2.688 178.608 176.000 -0.133 0.000 0.975 72 Q CA 1.370 57.096 55.803 -0.127 0.000 0.836 72 Q CB -1.267 27.407 28.738 -0.106 0.000 0.896 72 Q HN 0.487 nan 8.270 nan 0.000 0.428 73 T N 0.794 115.241 114.554 -0.178 0.000 2.665 73 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 73 T C 1.640 176.145 174.700 -0.325 0.000 1.035 73 T CA 1.594 63.543 62.100 -0.252 0.000 1.151 73 T CB -0.407 68.281 68.868 -0.300 0.000 0.862 73 T HN 0.315 nan 8.240 nan 0.000 0.438 74 Y N 0.844 121.080 120.300 -0.107 0.000 2.457 74 Y HA 0.132 4.681 4.550 -0.002 0.000 0.292 74 Y C 2.600 178.514 175.900 0.023 0.000 1.125 74 Y CA 0.290 58.404 58.100 0.022 0.000 1.254 74 Y CB -0.145 38.421 38.460 0.178 0.000 1.012 74 Y HN 0.049 nan 8.280 nan 0.000 0.555 75 R N 0.221 120.768 120.500 0.077 0.000 2.075 75 R HA -0.188 4.151 4.340 -0.002 0.000 0.232 75 R C 2.143 178.437 176.300 -0.010 0.000 1.126 75 R CA 1.664 57.793 56.100 0.049 0.000 0.963 75 R CB -0.242 30.074 30.300 0.027 0.000 0.858 75 R HN 0.411 nan 8.270 nan 0.000 0.435 76 E N 1.016 121.178 120.200 -0.063 0.000 2.051 76 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 76 E C 1.441 177.959 176.600 -0.137 0.000 0.991 76 E CA 1.475 57.815 56.400 -0.099 0.000 0.799 76 E CB -0.028 29.602 29.700 -0.116 0.000 0.748 76 E HN 0.398 nan 8.360 nan 0.000 0.449 77 N N 0.076 118.683 118.700 -0.155 0.000 2.104 77 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 77 N C 2.026 177.429 175.510 -0.178 0.000 1.024 77 N CA 1.015 53.950 53.050 -0.193 0.000 0.853 77 N CB -0.096 38.291 38.487 -0.168 0.000 1.008 77 N HN 0.157 nan 8.380 nan 0.000 0.424 78 L N 0.938 122.133 121.223 -0.046 0.000 2.046 78 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 78 L C 2.490 179.314 176.870 -0.076 0.000 1.077 78 L CA 1.157 55.997 54.840 0.001 0.000 0.747 78 L CB -0.240 41.889 42.059 0.116 0.000 0.896 78 L HN 0.159 nan 8.230 nan 0.000 0.432 79 R N -0.931 119.516 120.500 -0.088 0.000 2.081 79 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 79 R C 2.260 178.440 176.300 -0.200 0.000 1.131 79 R CA 1.862 57.899 56.100 -0.104 0.000 0.960 79 R CB -0.623 29.630 30.300 -0.079 0.000 0.856 79 R HN 0.336 nan 8.270 nan 0.000 0.436 80 T N 0.923 115.294 114.554 -0.304 0.000 2.746 80 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 80 T C 1.949 176.209 174.700 -0.735 0.000 1.039 80 T CA 1.383 63.158 62.100 -0.543 0.000 1.142 80 T CB -0.231 68.274 68.868 -0.605 0.000 0.866 80 T HN 0.367 nan 8.240 nan 0.000 0.444 81 A N 1.323 123.775 122.820 -0.613 0.000 1.902 81 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 81 A C 2.316 179.723 177.584 -0.295 0.000 1.181 81 A CA 1.155 52.818 52.037 -0.623 0.000 0.623 81 A CB -0.930 17.419 19.000 -1.086 0.000 0.818 81 A HN 0.464 nan 8.150 nan 0.000 0.443 82 L N -1.017 120.081 121.223 -0.208 0.000 2.013 82 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 82 L C 2.981 179.835 176.870 -0.027 0.000 1.073 82 L CA 1.906 56.699 54.840 -0.079 0.000 0.753 82 L CB -0.511 41.514 42.059 -0.057 0.000 0.890 82 L HN 0.421 nan 8.230 nan 0.000 0.432 83 R N -1.230 119.220 120.500 -0.084 0.000 2.073 83 R HA -0.176 4.163 4.340 -0.002 0.000 0.234 83 R C 2.279 178.628 176.300 0.082 0.000 1.134 83 R CA 1.364 57.458 56.100 -0.010 0.000 0.952 83 R CB -0.442 29.840 30.300 -0.030 0.000 0.850 83 R HN 0.277 nan 8.270 nan 0.000 0.433 84 Y N -0.753 119.443 120.300 -0.174 0.000 2.403 84 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 84 Y C 1.312 176.973 175.900 -0.397 0.000 1.143 84 Y CA 0.561 58.474 58.100 -0.311 0.000 1.257 84 Y CB -0.355 37.834 38.460 -0.451 0.000 0.984 84 Y HN 0.111 nan 8.280 nan 0.000 0.550 85 Y N -0.228 120.137 120.300 0.109 0.000 2.507 85 Y HA 0.178 4.729 4.550 0.002 0.000 0.254 85 Y C 0.371 176.311 175.900 0.066 0.000 1.171 85 Y CA -0.719 57.435 58.100 0.091 0.000 1.238 85 Y CB -0.304 38.230 38.460 0.125 0.000 1.148 85 Y HN 0.056 nan 8.280 nan 0.000 0.525 86 N N 1.089 119.876 118.700 0.146 0.000 2.740 86 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 86 N C -0.594 174.980 175.510 0.107 0.000 1.062 86 N CA 0.726 53.837 53.050 0.101 0.000 0.704 86 N CB -1.355 37.183 38.487 0.085 0.000 0.968 86 N HN 0.532 nan 8.380 nan 0.000 0.547 87 Q N 0.102 119.966 119.800 0.107 0.000 2.215 87 Q HA 0.490 4.829 4.340 -0.002 0.000 0.256 87 Q C 0.541 176.593 176.000 0.087 0.000 0.972 87 Q CA -0.641 55.223 55.803 0.102 0.000 0.889 87 Q CB 1.248 30.029 28.738 0.072 0.000 1.281 87 Q HN 0.382 nan 8.270 nan 0.000 0.456 88 S N 0.120 115.885 115.700 0.109 0.000 2.603 88 S HA 0.101 4.570 4.470 -0.002 0.000 0.268 88 S C 0.398 175.064 174.600 0.110 0.000 1.317 88 S CA -0.515 57.740 58.200 0.093 0.000 1.012 88 S CB 0.879 64.129 63.200 0.083 0.000 0.926 88 S HN 0.669 nan 8.310 nan 0.000 0.539 89 E N 0.653 120.902 120.200 0.081 0.000 2.502 89 E HA 0.084 4.433 4.350 -0.002 0.000 0.194 89 E C 1.702 178.352 176.600 0.084 0.000 1.062 89 E CA 0.396 56.846 56.400 0.082 0.000 0.867 89 E CB -0.170 29.562 29.700 0.053 0.000 0.888 89 E HN 0.791 nan 8.360 nan 0.000 0.510 90 A N 1.125 123.993 122.820 0.081 0.000 2.072 90 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 90 A C 1.363 178.978 177.584 0.051 0.000 1.156 90 A CA 0.673 52.745 52.037 0.057 0.000 0.701 90 A CB 0.036 19.062 19.000 0.043 0.000 0.816 90 A HN 0.212 nan 8.150 nan 0.000 0.458 91 G N -0.733 108.117 108.800 0.084 0.000 2.451 91 G HA2 0.428 4.387 3.960 -0.002 0.000 0.303 91 G HA3 0.428 4.387 3.960 -0.002 0.000 0.303 91 G C -0.182 174.678 174.900 -0.067 0.000 1.166 91 G CA 0.177 45.269 45.100 -0.014 0.000 0.884 91 G HN 0.198 nan 8.290 nan 0.000 0.514 92 S N 0.098 115.666 115.700 -0.219 0.000 2.537 92 S HA 0.499 4.968 4.470 -0.002 0.000 0.275 92 S C -0.414 173.897 174.600 -0.481 0.000 1.272 92 S CA -0.647 57.438 58.200 -0.191 0.000 1.050 92 S CB 0.123 63.250 63.200 -0.122 0.000 0.961 92 S HN 0.576 nan 8.310 nan 0.000 0.496 93 H N 2.750 121.820 119.070 0.001 0.000 2.946 93 H HA 0.549 5.105 4.556 0.000 0.000 0.365 93 H C -0.860 174.466 175.328 -0.004 0.000 1.197 93 H CA -0.648 55.368 56.048 -0.054 0.000 1.131 93 H CB 1.539 31.305 29.762 0.006 0.000 1.849 93 H HN 0.508 nan 8.280 nan 0.000 0.555 94 I N 2.375 122.983 120.570 0.062 0.000 2.533 94 I HA 0.300 4.469 4.170 -0.002 0.000 0.290 94 I C -0.451 175.770 176.117 0.173 0.000 1.056 94 I CA -0.473 60.885 61.300 0.097 0.000 1.057 94 I CB 2.345 40.364 38.000 0.032 0.000 1.240 94 I HN 0.216 nan 8.210 nan 0.000 0.423 95 I N 5.466 126.191 120.570 0.257 0.000 2.441 95 I HA 0.393 4.562 4.170 -0.002 0.000 0.295 95 I C -0.523 175.741 176.117 0.244 0.000 0.994 95 I CA -0.494 60.987 61.300 0.301 0.000 1.144 95 I CB 1.873 40.087 38.000 0.358 0.000 1.314 95 I HN 0.522 nan 8.210 nan 0.000 0.445 96 Q N 5.230 125.168 119.800 0.230 0.000 2.377 96 Q HA 0.616 4.955 4.340 -0.002 0.000 0.271 96 Q C -0.876 175.254 176.000 0.217 0.000 1.077 96 Q CA -0.898 55.026 55.803 0.203 0.000 0.820 96 Q CB 3.310 32.156 28.738 0.180 0.000 1.347 96 Q HN 0.457 nan 8.270 nan 0.000 0.444 97 R N 2.343 122.939 120.500 0.160 0.000 2.686 97 R HA 0.666 5.005 4.340 -0.002 0.000 0.283 97 R C -1.622 174.692 176.300 0.024 0.000 0.978 97 R CA -0.552 55.604 56.100 0.093 0.000 0.897 97 R CB 1.382 31.645 30.300 -0.062 0.000 1.192 97 R HN 0.778 nan 8.270 nan 0.000 0.457 98 M N 3.240 122.857 119.600 0.028 0.000 2.271 98 M HA 0.429 4.908 4.480 -0.002 0.000 0.285 98 M C -1.664 174.632 176.300 -0.007 0.000 1.059 98 M CA -1.087 54.117 55.300 -0.161 0.000 0.940 98 M CB 1.939 34.338 32.600 -0.334 0.000 1.636 98 M HN 0.608 nan 8.290 nan 0.000 0.460 99 Y N 0.447 120.639 120.300 -0.180 0.000 2.615 99 Y HA 1.010 5.558 4.550 -0.002 0.000 0.341 99 Y C -0.329 175.643 175.900 0.120 0.000 1.089 99 Y CA -0.135 57.985 58.100 0.034 0.000 1.049 99 Y CB 1.724 40.222 38.460 0.063 0.000 1.296 99 Y HN 1.179 nan 8.280 nan 0.000 0.470 100 G N -0.369 108.600 108.800 0.281 0.000 2.339 100 G HA2 0.403 4.362 3.960 -0.002 0.000 0.275 100 G HA3 0.403 4.362 3.960 -0.002 0.000 0.275 100 G C -1.600 173.495 174.900 0.325 0.000 1.323 100 G CA -0.448 44.778 45.100 0.211 0.000 0.927 100 G HN 1.702 nan 8.290 nan 0.000 0.486 101 c N -0.957 117.781 118.600 0.229 0.000 2.888 101 c HA 0.861 5.431 4.570 -0.002 0.000 0.308 101 c C -1.311 172.894 174.090 0.192 0.000 1.213 101 c CA -1.248 55.206 56.329 0.207 0.000 1.461 101 c CB 1.582 44.138 42.510 0.077 0.000 1.934 101 c HN 0.748 nan 8.230 nan 0.000 0.474 102 D N 1.264 121.785 120.400 0.202 0.000 2.185 102 D HA 0.675 5.314 4.640 -0.002 0.000 0.247 102 D C -0.051 176.296 176.300 0.078 0.000 1.027 102 D CA -0.055 54.034 54.000 0.148 0.000 0.861 102 D CB 2.093 43.002 40.800 0.182 0.000 1.202 102 D HN 0.942 nan 8.370 nan 0.000 0.453 103 V N -1.370 118.585 119.914 0.068 0.000 3.001 103 V HA 0.966 5.085 4.120 -0.002 0.000 0.314 103 V C 0.451 176.566 176.094 0.035 0.000 1.099 103 V CA -0.846 61.479 62.300 0.042 0.000 0.989 103 V CB 1.607 33.453 31.823 0.038 0.000 1.040 103 V HN 0.486 nan 8.190 nan 0.000 0.434 104 G N 1.040 109.850 108.800 0.016 0.000 2.543 104 G HA2 0.565 4.524 3.960 -0.002 0.000 0.290 104 G HA3 0.565 4.524 3.960 -0.002 0.000 0.290 104 G C -1.800 173.112 174.900 0.020 0.000 1.310 104 G CA -1.184 43.917 45.100 0.002 0.000 1.025 104 G HN 0.639 nan 8.290 nan 0.000 0.502 105 P HA -0.092 nan 4.420 nan 0.000 0.217 105 P C 1.211 178.525 177.300 0.024 0.000 1.148 105 P CA 1.553 64.666 63.100 0.022 0.000 0.828 105 P CB 0.158 31.857 31.700 -0.000 0.000 0.783 106 D N -2.014 118.391 120.400 0.009 0.000 2.349 106 D HA 0.041 4.680 4.640 -0.002 0.000 0.224 106 D C 1.428 177.726 176.300 -0.003 0.000 1.029 106 D CA 0.837 54.837 54.000 0.001 0.000 0.879 106 D CB -0.881 39.915 40.800 -0.006 0.000 0.906 106 D HN 0.241 nan 8.370 nan 0.000 0.528 107 G N 0.503 109.306 108.800 0.006 0.000 2.176 107 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.253 107 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.253 107 G C 0.248 175.139 174.900 -0.015 0.000 0.979 107 G CA -0.054 45.044 45.100 -0.003 0.000 0.641 107 G HN 0.448 nan 8.290 nan 0.000 0.530 108 R N -0.436 120.056 120.500 -0.013 0.000 2.490 108 R HA 0.509 4.848 4.340 -0.002 0.000 0.278 108 R C 0.539 176.828 176.300 -0.018 0.000 1.069 108 R CA -0.855 55.232 56.100 -0.020 0.000 1.080 108 R CB 0.923 31.211 30.300 -0.020 0.000 1.030 108 R HN 0.244 nan 8.270 nan 0.000 0.491 109 L N 3.116 124.323 121.223 -0.027 0.000 2.628 109 L HA -0.116 4.223 4.340 -0.002 0.000 0.274 109 L C 0.444 177.299 176.870 -0.025 0.000 1.209 109 L CA 0.556 55.380 54.840 -0.026 0.000 0.930 109 L CB 0.329 42.364 42.059 -0.041 0.000 1.183 109 L HN 0.603 nan 8.230 nan 0.000 0.492 110 L N 4.977 126.192 121.223 -0.014 0.000 2.200 110 L HA 0.296 4.635 4.340 -0.002 0.000 0.200 110 L C 0.881 177.724 176.870 -0.046 0.000 1.072 110 L CA 1.153 55.982 54.840 -0.019 0.000 0.787 110 L CB -0.470 41.591 42.059 0.004 0.000 0.957 110 L HN 0.917 nan 8.230 nan 0.000 0.459 111 R N -2.392 118.074 120.500 -0.056 0.000 2.709 111 R HA 0.584 4.923 4.340 -0.002 0.000 0.270 111 R C -0.788 175.390 176.300 -0.204 0.000 1.038 111 R CA -0.457 55.546 56.100 -0.162 0.000 0.872 111 R CB 0.453 30.604 30.300 -0.247 0.000 1.259 111 R HN -0.059 nan 8.270 nan 0.000 0.473 112 G N 0.654 109.279 108.800 -0.291 0.000 2.454 112 G HA2 0.693 4.652 3.960 -0.002 0.000 0.329 112 G HA3 0.693 4.652 3.960 -0.002 0.000 0.329 112 G C -1.721 172.942 174.900 -0.394 0.000 1.177 112 G CA -0.745 44.246 45.100 -0.181 0.000 0.951 112 G HN 0.373 nan 8.290 nan 0.000 0.485 113 Y N -0.437 119.924 120.300 0.102 0.000 2.492 113 Y HA 0.552 5.102 4.550 -0.001 0.000 0.346 113 Y C -0.813 175.202 175.900 0.192 0.000 0.997 113 Y CA -1.070 57.098 58.100 0.114 0.000 1.025 113 Y CB 3.159 41.672 38.460 0.087 0.000 1.263 113 Y HN 0.459 nan 8.280 nan 0.000 0.454 114 D N 2.230 122.833 120.400 0.338 0.000 2.365 114 D HA 0.259 4.898 4.640 -0.002 0.000 0.235 114 D C -1.523 174.996 176.300 0.365 0.000 1.368 114 D CA -0.399 53.805 54.000 0.340 0.000 1.001 114 D CB 0.937 41.906 40.800 0.281 0.000 1.364 114 D HN 0.679 nan 8.370 nan 0.000 0.577 115 Q N 1.915 121.907 119.800 0.321 0.000 2.375 115 Q HA 0.536 4.875 4.340 -0.002 0.000 0.271 115 Q C -1.013 175.171 176.000 0.306 0.000 1.074 115 Q CA -0.918 55.076 55.803 0.319 0.000 0.808 115 Q CB 2.844 31.736 28.738 0.258 0.000 1.327 115 Q HN 0.319 nan 8.270 nan 0.000 0.441 116 D N 0.571 121.186 120.400 0.358 0.000 2.433 116 D HA 0.703 5.342 4.640 -0.002 0.000 0.236 116 D C -1.152 175.362 176.300 0.356 0.000 1.026 116 D CA -0.425 53.791 54.000 0.360 0.000 0.884 116 D CB 2.182 43.243 40.800 0.434 0.000 1.384 116 D HN 0.575 nan 8.370 nan 0.000 0.477 117 A N 1.183 124.190 122.820 0.312 0.000 2.454 117 A HA 0.565 4.884 4.320 -0.002 0.000 0.302 117 A C -1.943 175.826 177.584 0.307 0.000 1.079 117 A CA -0.622 51.596 52.037 0.302 0.000 0.731 117 A CB 1.817 20.949 19.000 0.219 0.000 1.299 117 A HN 0.506 nan 8.150 nan 0.000 0.413 118 Y N 1.048 121.425 120.300 0.130 0.000 2.338 118 Y HA 0.437 4.989 4.550 0.003 0.000 0.333 118 Y C -0.313 175.607 175.900 0.034 0.000 0.968 118 Y CA -0.967 57.158 58.100 0.042 0.000 1.123 118 Y CB 1.184 39.629 38.460 -0.024 0.000 1.165 118 Y HN 0.880 nan 8.280 nan 0.000 0.452 119 D N 4.523 124.709 120.400 -0.358 0.000 2.708 119 D HA -0.190 4.449 4.640 -0.002 0.000 0.236 119 D C 1.207 177.440 176.300 -0.111 0.000 1.146 119 D CA 1.997 55.816 54.000 -0.302 0.000 0.662 119 D CB -1.137 39.382 40.800 -0.468 0.000 1.059 119 D HN 1.269 nan 8.370 nan 0.000 0.428 120 G N -0.893 107.895 108.800 -0.020 0.000 2.179 120 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 120 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 120 G C 0.280 175.211 174.900 0.052 0.000 0.977 120 G CA 0.778 45.892 45.100 0.023 0.000 0.641 120 G HN 0.498 nan 8.290 nan 0.000 0.533 121 K N 0.710 121.153 120.400 0.070 0.000 2.203 121 K HA 0.438 4.758 4.320 -0.002 0.000 0.251 121 K C -0.748 175.960 176.600 0.180 0.000 0.944 121 K CA -1.087 55.263 56.287 0.105 0.000 0.829 121 K CB 1.162 33.713 32.500 0.086 0.000 1.125 121 K HN 0.040 nan 8.250 nan 0.000 0.430 122 D N 1.399 121.901 120.400 0.170 0.000 2.525 122 D HA -0.107 4.532 4.640 -0.002 0.000 0.235 122 D C 0.054 176.522 176.300 0.279 0.000 1.137 122 D CA 0.728 54.853 54.000 0.207 0.000 0.868 122 D CB 0.324 41.217 40.800 0.155 0.000 1.180 122 D HN 0.475 nan 8.370 nan 0.000 0.465 123 Y N 2.481 122.887 120.300 0.177 0.000 2.624 123 Y HA 0.410 4.959 4.550 -0.002 0.000 0.260 123 Y C 0.116 176.089 175.900 0.123 0.000 1.090 123 Y CA 0.020 58.224 58.100 0.173 0.000 1.347 123 Y CB 0.554 39.132 38.460 0.197 0.000 1.349 123 Y HN 0.425 nan 8.280 nan 0.000 0.502 124 I N 0.680 121.366 120.570 0.192 0.000 2.802 124 I HA 0.681 4.850 4.170 -0.002 0.000 0.298 124 I C -1.824 174.494 176.117 0.336 0.000 1.176 124 I CA -1.060 60.309 61.300 0.115 0.000 1.025 124 I CB 2.133 40.074 38.000 -0.098 0.000 1.243 124 I HN 0.214 nan 8.210 nan 0.000 0.424 125 A N 5.939 129.001 122.820 0.402 0.000 2.520 125 A HA 0.624 4.943 4.320 -0.002 0.000 0.298 125 A C -1.700 176.181 177.584 0.495 0.000 1.051 125 A CA -0.528 51.769 52.037 0.433 0.000 0.690 125 A CB 1.597 20.762 19.000 0.276 0.000 1.281 125 A HN 0.643 nan 8.150 nan 0.000 0.402 126 L N 2.159 123.603 121.223 0.368 0.000 2.410 126 L HA 0.248 4.587 4.340 -0.002 0.000 0.273 126 L C 0.099 176.910 176.870 -0.098 0.000 1.144 126 L CA 0.092 54.848 54.840 -0.141 0.000 0.863 126 L CB -0.025 41.879 42.059 -0.259 0.000 1.140 126 L HN 0.703 nan 8.230 nan 0.000 0.463 127 N N 3.179 121.768 118.700 -0.186 0.000 2.399 127 N HA -0.020 4.719 4.740 -0.002 0.000 0.250 127 N C 0.762 176.184 175.510 -0.147 0.000 1.272 127 N CA -0.069 52.913 53.050 -0.114 0.000 0.928 127 N CB 0.529 38.955 38.487 -0.101 0.000 1.158 127 N HN 0.719 nan 8.380 nan 0.000 0.463 128 E N 0.324 120.453 120.200 -0.119 0.000 2.209 128 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 128 E C 0.334 176.851 176.600 -0.138 0.000 0.993 128 E CA 1.201 57.512 56.400 -0.147 0.000 0.819 128 E CB 0.083 29.711 29.700 -0.120 0.000 0.745 128 E HN 0.571 nan 8.360 nan 0.000 0.477 129 D N 0.374 120.700 120.400 -0.122 0.000 2.310 129 D HA -0.206 4.433 4.640 -0.002 0.000 0.212 129 D C 1.102 177.321 176.300 -0.135 0.000 0.965 129 D CA 0.620 54.553 54.000 -0.113 0.000 0.879 129 D CB -0.454 40.288 40.800 -0.095 0.000 0.921 129 D HN 0.404 nan 8.370 nan 0.000 0.510 130 L N -0.845 120.271 121.223 -0.179 0.000 3.843 130 L HA -0.240 4.099 4.340 -0.002 0.000 0.411 130 L C 0.411 177.145 176.870 -0.227 0.000 1.205 130 L CA 0.589 55.305 54.840 -0.206 0.000 0.945 130 L CB -2.482 39.496 42.059 -0.134 0.000 1.929 130 L HN 0.096 nan 8.230 nan 0.000 0.934 131 S N -2.509 113.038 115.700 -0.255 0.000 2.651 131 S HA 0.194 4.663 4.470 -0.002 0.000 0.259 131 S C 0.465 174.907 174.600 -0.262 0.000 1.073 131 S CA 0.344 58.421 58.200 -0.204 0.000 1.090 131 S CB 1.165 64.298 63.200 -0.113 0.000 1.042 131 S HN 0.631 nan 8.310 nan 0.000 0.581 132 S N -0.094 115.386 115.700 -0.366 0.000 2.697 132 S HA 0.816 5.285 4.470 -0.002 0.000 0.289 132 S C -1.927 172.378 174.600 -0.491 0.000 1.149 132 S CA -0.953 57.061 58.200 -0.311 0.000 0.850 132 S CB 1.139 64.283 63.200 -0.093 0.000 1.151 132 S HN 0.356 nan 8.310 nan 0.000 0.491 133 W N 0.006 121.345 121.300 0.066 0.000 2.781 133 W HA 0.635 5.294 4.660 -0.002 0.000 0.345 133 W C -0.570 175.971 176.519 0.037 0.000 1.085 133 W CA -0.588 56.804 57.345 0.078 0.000 1.198 133 W CB 2.047 31.573 29.460 0.109 0.000 1.423 133 W HN 0.575 nan 8.180 nan 0.000 0.532 134 T N 2.357 117.084 114.554 0.287 0.000 2.791 134 T HA 0.635 4.984 4.350 -0.002 0.000 0.288 134 T C -0.374 174.398 174.700 0.120 0.000 0.999 134 T CA -0.430 61.765 62.100 0.157 0.000 0.952 134 T CB 0.687 69.623 68.868 0.113 0.000 0.938 134 T HN 0.487 nan 8.240 nan 0.000 0.444 135 A N 2.161 124.999 122.820 0.031 0.000 2.292 135 A HA 0.758 5.077 4.320 -0.002 0.000 0.319 135 A C 1.286 178.827 177.584 -0.072 0.000 1.206 135 A CA -0.596 51.384 52.037 -0.095 0.000 0.835 135 A CB 0.610 19.503 19.000 -0.178 0.000 1.164 135 A HN 0.940 nan 8.150 nan 0.000 0.505 136 A N 1.951 124.718 122.820 -0.089 0.000 2.067 136 A HA 0.347 4.666 4.320 -0.002 0.000 0.217 136 A C 0.565 178.149 177.584 0.000 0.000 1.156 136 A CA 1.643 53.676 52.037 -0.005 0.000 0.683 136 A CB -0.384 18.649 19.000 0.055 0.000 0.808 136 A HN 0.994 nan 8.150 nan 0.000 0.455 137 D N -5.113 115.257 120.400 -0.051 0.000 2.713 137 D HA 0.185 4.824 4.640 -0.002 0.000 0.306 137 D C 0.554 176.794 176.300 -0.101 0.000 1.299 137 D CA 0.259 54.247 54.000 -0.020 0.000 0.823 137 D CB -0.227 40.630 40.800 0.096 0.000 1.353 137 D HN -0.035 nan 8.370 nan 0.000 0.447 138 T N -3.013 111.486 114.554 -0.091 0.000 2.915 138 T HA 0.036 4.385 4.350 -0.002 0.000 0.269 138 T C 1.840 176.381 174.700 -0.264 0.000 1.071 138 T CA 1.417 63.424 62.100 -0.155 0.000 1.132 138 T CB -0.579 68.215 68.868 -0.122 0.000 0.878 138 T HN 0.596 nan 8.240 nan 0.000 0.479 139 A N 2.057 124.701 122.820 -0.294 0.000 1.855 139 A HA 0.396 4.715 4.320 -0.002 0.000 0.215 139 A C 2.835 180.196 177.584 -0.372 0.000 1.191 139 A CA 1.661 53.440 52.037 -0.430 0.000 0.613 139 A CB -1.435 17.153 19.000 -0.685 0.000 0.829 139 A HN 0.727 nan 8.150 nan 0.000 0.442 140 A N -0.778 121.764 122.820 -0.464 0.000 2.019 140 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 140 A C 2.037 179.305 177.584 -0.527 0.000 1.164 140 A CA 1.577 53.105 52.037 -0.848 0.000 0.644 140 A CB -0.541 17.775 19.000 -1.140 0.000 0.805 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 Q N -0.558 119.021 119.800 -0.369 0.000 2.170 141 Q HA -0.127 4.212 4.340 -0.002 0.000 0.203 141 Q C 1.805 177.620 176.000 -0.309 0.000 0.976 141 Q CA 1.105 56.739 55.803 -0.282 0.000 0.858 141 Q CB -0.239 28.377 28.738 -0.203 0.000 0.907 141 Q HN 0.620 nan 8.270 nan 0.000 0.433 142 I N 0.342 120.679 120.570 -0.389 0.000 2.179 142 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 142 I C 2.114 178.023 176.117 -0.346 0.000 1.088 142 I CA 1.488 62.544 61.300 -0.407 0.000 1.357 142 I CB -1.518 36.053 38.000 -0.715 0.000 1.051 142 I HN 0.184 nan 8.210 nan 0.000 0.409 143 T N 0.539 114.865 114.554 -0.379 0.000 2.746 143 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 143 T C 1.876 176.087 174.700 -0.814 0.000 1.039 143 T CA 1.611 63.344 62.100 -0.612 0.000 1.142 143 T CB -0.274 68.181 68.868 -0.688 0.000 0.866 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 Q N 0.745 120.179 119.800 -0.612 0.000 2.096 144 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 144 Q C 2.423 178.291 176.000 -0.219 0.000 0.982 144 Q CA 1.507 57.048 55.803 -0.436 0.000 0.850 144 Q CB -0.041 28.563 28.738 -0.224 0.000 0.901 144 Q HN 0.464 nan 8.270 nan 0.000 0.422 145 R N 0.108 120.499 120.500 -0.181 0.000 2.092 145 R HA -0.105 4.234 4.340 -0.002 0.000 0.231 145 R C 2.417 178.692 176.300 -0.042 0.000 1.119 145 R CA 1.447 57.498 56.100 -0.082 0.000 0.970 145 R CB -0.181 30.063 30.300 -0.093 0.000 0.864 145 R HN 0.174 nan 8.270 nan 0.000 0.440 146 K N -0.077 120.269 120.400 -0.090 0.000 2.057 146 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 146 K C 1.442 178.152 176.600 0.183 0.000 1.049 146 K CA 1.320 57.615 56.287 0.013 0.000 0.931 146 K CB 0.022 32.505 32.500 -0.028 0.000 0.714 146 K HN 0.163 nan 8.250 nan 0.000 0.440 147 W N 1.561 122.762 121.300 -0.166 0.000 2.518 147 W HA 0.031 4.690 4.660 -0.002 0.000 0.273 147 W C 1.747 178.277 176.519 0.017 0.000 1.247 147 W CA 0.389 57.630 57.345 -0.173 0.000 1.288 147 W CB -0.482 28.645 29.460 -0.554 0.000 1.107 147 W HN 0.235 nan 8.180 nan 0.000 0.586 148 E N 0.130 120.481 120.200 0.252 0.000 2.072 148 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 148 E C 2.352 179.045 176.600 0.155 0.000 0.985 148 E CA 1.502 58.045 56.400 0.238 0.000 0.801 148 E CB -0.389 29.420 29.700 0.181 0.000 0.750 148 E HN 0.093 nan 8.360 nan 0.000 0.452 149 A N 1.198 124.086 122.820 0.112 0.000 1.933 149 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 149 A C 2.240 179.871 177.584 0.078 0.000 1.175 149 A CA 1.618 53.701 52.037 0.077 0.000 0.628 149 A CB -0.378 18.654 19.000 0.053 0.000 0.814 149 A HN 0.271 nan 8.150 nan 0.000 0.444 150 A N -1.741 121.138 122.820 0.099 0.000 2.251 150 A HA 0.317 4.636 4.320 -0.002 0.000 0.209 150 A C 1.041 178.665 177.584 0.065 0.000 1.187 150 A CA 0.294 52.373 52.037 0.069 0.000 0.823 150 A CB -0.279 18.756 19.000 0.059 0.000 0.846 150 A HN 0.448 nan 8.150 nan 0.000 0.486 151 R N -1.356 119.209 120.500 0.108 0.000 3.333 151 R HA -0.159 4.180 4.340 -0.002 0.000 0.256 151 R C 0.649 177.013 176.300 0.106 0.000 1.010 151 R CA 0.482 56.649 56.100 0.111 0.000 0.680 151 R CB -2.387 27.952 30.300 0.066 0.000 1.102 151 R HN 0.346 nan 8.270 nan 0.000 0.440 152 V N -0.401 119.602 119.914 0.149 0.000 2.427 152 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 152 V C 2.629 178.846 176.094 0.204 0.000 1.051 152 V CA 2.304 64.654 62.300 0.083 0.000 1.048 152 V CB -0.411 31.326 31.823 -0.142 0.000 0.666 152 V HN 0.687 nan 8.190 nan 0.000 0.456 153 A N 1.063 124.084 122.820 0.335 0.000 1.908 153 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 153 A C 2.229 179.807 177.584 -0.010 0.000 1.181 153 A CA 1.995 54.061 52.037 0.049 0.000 0.627 153 A CB -0.503 18.395 19.000 -0.169 0.000 0.818 153 A HN 0.799 nan 8.150 nan 0.000 0.445 154 E N -0.378 119.836 120.200 0.024 0.000 2.204 154 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 154 E C 1.873 178.483 176.600 0.016 0.000 0.989 154 E CA 1.229 57.633 56.400 0.007 0.000 0.824 154 E CB -0.351 29.357 29.700 0.013 0.000 0.756 154 E HN 0.773 nan 8.360 nan 0.000 0.477 155 Q N 0.814 120.628 119.800 0.022 0.000 2.062 155 Q HA -0.120 4.219 4.340 -0.002 0.000 0.196 155 Q C 1.540 177.565 176.000 0.042 0.000 0.967 155 Q CA 1.570 57.384 55.803 0.019 0.000 0.832 155 Q CB 0.013 28.745 28.738 -0.011 0.000 0.899 155 Q HN 0.273 nan 8.270 nan 0.000 0.442 156 D N 0.501 120.922 120.400 0.034 0.000 2.126 156 D HA -0.228 4.411 4.640 -0.002 0.000 0.190 156 D C 1.918 178.293 176.300 0.125 0.000 1.001 156 D CA 1.898 55.941 54.000 0.071 0.000 0.841 156 D CB -0.084 40.739 40.800 0.038 0.000 0.949 156 D HN 0.267 nan 8.370 nan 0.000 0.446 157 R N 0.755 121.281 120.500 0.043 0.000 2.081 157 R HA -0.019 4.321 4.340 -0.002 0.000 0.235 157 R C 2.224 178.546 176.300 0.036 0.000 1.131 157 R CA 1.572 57.684 56.100 0.019 0.000 0.960 157 R CB -0.601 29.680 30.300 -0.030 0.000 0.856 157 R HN 0.120 nan 8.270 nan 0.000 0.436 158 A N 1.030 123.878 122.820 0.048 0.000 1.917 158 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 158 A C 2.127 179.759 177.584 0.079 0.000 1.182 158 A CA 1.483 53.549 52.037 0.048 0.000 0.633 158 A CB -0.903 18.126 19.000 0.048 0.000 0.819 158 A HN 0.648 nan 8.150 nan 0.000 0.448 159 Y N 0.401 120.713 120.300 0.020 0.000 2.163 159 Y HA -0.127 4.422 4.550 -0.002 0.000 0.288 159 Y C 1.908 177.850 175.900 0.070 0.000 1.136 159 Y CA 1.897 60.028 58.100 0.051 0.000 1.147 159 Y CB -0.395 38.107 38.460 0.069 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.509 160 L N 0.137 121.334 121.223 -0.043 0.000 2.131 160 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 160 L C 2.174 178.954 176.870 -0.150 0.000 1.092 160 L CA 1.726 56.487 54.840 -0.132 0.000 0.759 160 L CB -0.447 41.643 42.059 0.051 0.000 0.903 160 L HN 0.292 nan 8.230 nan 0.000 0.435 161 E N -0.632 119.511 120.200 -0.096 0.000 2.385 161 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 161 E C 1.646 178.191 176.600 -0.091 0.000 1.013 161 E CA 0.516 56.869 56.400 -0.079 0.000 0.866 161 E CB 0.214 29.885 29.700 -0.048 0.000 0.832 161 E HN 0.534 nan 8.360 nan 0.000 0.500 162 G N 0.959 109.690 108.800 -0.115 0.000 2.727 162 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.212 162 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.212 162 G C 1.026 175.842 174.900 -0.140 0.000 2.076 162 G CA -0.312 44.733 45.100 -0.093 0.000 0.744 162 G HN 0.086 nan 8.290 nan 0.000 0.775 163 L N 0.789 121.934 121.223 -0.129 0.000 2.081 163 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 163 L C 2.724 179.457 176.870 -0.229 0.000 1.080 163 L CA 2.042 56.821 54.840 -0.101 0.000 0.754 163 L CB -0.799 41.314 42.059 0.090 0.000 0.893 163 L HN 0.398 nan 8.230 nan 0.000 0.433 164 c N -1.766 116.485 118.600 -0.582 0.000 2.436 164 c HA -0.152 4.417 4.570 -0.002 0.000 0.277 164 c C 2.685 176.656 174.090 -0.198 0.000 1.241 164 c CA 1.223 57.273 56.329 -0.465 0.000 1.721 164 c CB -0.845 41.277 42.510 -0.646 0.000 2.043 164 c HN 0.484 nan 8.230 nan 0.000 0.472 165 V N 1.345 121.147 119.914 -0.187 0.000 2.270 165 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 165 V C 2.525 178.539 176.094 -0.133 0.000 1.043 165 V CA 2.389 64.616 62.300 -0.122 0.000 1.014 165 V CB -1.056 30.709 31.823 -0.098 0.000 0.645 165 V HN 0.717 nan 8.190 nan 0.000 0.447 166 E N 0.566 120.686 120.200 -0.133 0.000 2.058 166 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 166 E C 2.222 178.706 176.600 -0.193 0.000 0.997 166 E CA 2.008 58.332 56.400 -0.128 0.000 0.801 166 E CB -0.221 29.424 29.700 -0.092 0.000 0.746 166 E HN 0.564 nan 8.360 nan 0.000 0.450 167 S N 1.052 116.611 115.700 -0.235 0.000 2.343 167 S HA -0.171 4.298 4.470 -0.002 0.000 0.219 167 S C 1.920 176.071 174.600 -0.749 0.000 1.033 167 S CA 1.186 59.106 58.200 -0.466 0.000 1.014 167 S CB -0.571 62.436 63.200 -0.322 0.000 0.915 167 S HN 0.340 nan 8.310 nan 0.000 0.435 168 L N 2.332 123.293 121.223 -0.438 0.000 2.051 168 L HA -0.179 4.160 4.340 -0.002 0.000 0.214 168 L C 2.234 178.942 176.870 -0.271 0.000 1.076 168 L CA 1.785 56.458 54.840 -0.280 0.000 0.758 168 L CB -0.594 41.409 42.059 -0.093 0.000 0.890 168 L HN 0.170 nan 8.230 nan 0.000 0.433 169 R N -0.851 119.513 120.500 -0.227 0.000 2.096 169 R HA -0.180 4.159 4.340 -0.002 0.000 0.240 169 R C 2.377 178.558 176.300 -0.199 0.000 1.139 169 R CA 2.008 57.999 56.100 -0.180 0.000 0.952 169 R CB -0.396 29.825 30.300 -0.132 0.000 0.854 169 R HN 0.453 nan 8.270 nan 0.000 0.436 170 R N -0.448 119.905 120.500 -0.244 0.000 2.083 170 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 170 R C 2.250 178.487 176.300 -0.105 0.000 1.137 170 R CA 1.659 57.651 56.100 -0.179 0.000 0.951 170 R CB -0.431 29.751 30.300 -0.196 0.000 0.851 170 R HN 0.278 nan 8.270 nan 0.000 0.434 171 Y N 1.001 121.182 120.300 -0.200 0.000 2.181 171 Y HA -0.139 4.410 4.550 -0.002 0.000 0.288 171 Y C 2.262 177.782 175.900 -0.634 0.000 1.146 171 Y CA 0.605 58.467 58.100 -0.397 0.000 1.164 171 Y CB -0.849 37.321 38.460 -0.483 0.000 0.982 171 Y HN 0.010 nan 8.280 nan 0.000 0.515 172 L N -0.377 120.638 121.223 -0.347 0.000 2.083 172 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 172 L C 2.484 179.163 176.870 -0.317 0.000 1.083 172 L CA 1.713 56.298 54.840 -0.425 0.000 0.752 172 L CB -0.389 41.425 42.059 -0.409 0.000 0.899 172 L HN 0.134 nan 8.230 nan 0.000 0.433 173 E N 0.559 120.632 120.200 -0.212 0.000 2.046 173 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 173 E C 1.925 178.453 176.600 -0.120 0.000 0.982 173 E CA 1.337 57.654 56.400 -0.138 0.000 0.800 173 E CB -0.044 29.602 29.700 -0.090 0.000 0.756 173 E HN 0.284 nan 8.360 nan 0.000 0.449 174 N N -0.158 118.483 118.700 -0.099 0.000 2.223 174 N HA -0.068 4.671 4.740 -0.002 0.000 0.185 174 N C 1.267 176.742 175.510 -0.059 0.000 1.016 174 N CA 1.449 54.489 53.050 -0.017 0.000 0.863 174 N CB -0.416 38.133 38.487 0.105 0.000 0.983 174 N HN 0.283 nan 8.380 nan 0.000 0.429 175 G N 0.822 109.412 108.800 -0.350 0.000 3.523 175 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.270 175 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.270 175 G C 1.194 175.880 174.900 -0.356 0.000 1.134 175 G CA -0.253 44.513 45.100 -0.557 0.000 0.825 175 G HN 0.374 nan 8.290 nan 0.000 0.534 176 K N 0.464 120.735 120.400 -0.215 0.000 2.152 176 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 176 K C 1.467 178.017 176.600 -0.084 0.000 1.048 176 K CA 1.340 57.538 56.287 -0.147 0.000 0.933 176 K CB -0.107 32.334 32.500 -0.098 0.000 0.721 176 K HN 0.323 nan 8.250 nan 0.000 0.447 177 E N 0.510 120.677 120.200 -0.055 0.000 2.338 177 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 177 E C 1.481 178.070 176.600 -0.018 0.000 1.007 177 E CA 1.651 58.041 56.400 -0.018 0.000 0.849 177 E CB 0.174 29.877 29.700 0.005 0.000 0.774 177 E HN 0.737 nan 8.360 nan 0.000 0.506 178 T N -2.209 112.317 114.554 -0.046 0.000 3.138 178 T HA 0.118 4.467 4.350 -0.002 0.000 0.245 178 T C 1.977 176.625 174.700 -0.087 0.000 0.982 178 T CA -0.356 61.707 62.100 -0.061 0.000 1.134 178 T CB -0.443 68.418 68.868 -0.013 0.000 1.032 178 T HN -0.030 nan 8.240 nan 0.000 0.442 179 L N 0.951 122.097 121.223 -0.128 0.000 2.131 179 L HA 0.029 4.368 4.340 -0.002 0.000 0.210 179 L C 2.277 179.182 176.870 0.058 0.000 1.092 179 L CA 1.353 56.145 54.840 -0.080 0.000 0.759 179 L CB -0.569 41.284 42.059 -0.344 0.000 0.903 179 L HN 0.369 nan 8.230 nan 0.000 0.435 180 Q N -0.367 119.437 119.800 0.006 0.000 2.189 180 Q HA 0.159 4.498 4.340 -0.002 0.000 0.221 180 Q C 0.130 176.196 176.000 0.111 0.000 0.848 180 Q CA -0.105 55.754 55.803 0.095 0.000 1.007 180 Q CB 0.662 29.409 28.738 0.015 0.000 1.116 180 Q HN 0.233 nan 8.270 nan 0.000 0.481 181 R N 0.966 121.538 120.500 0.120 0.000 2.360 181 R HA 0.561 4.900 4.340 -0.002 0.000 0.318 181 R C -1.275 175.164 176.300 0.231 0.000 0.950 181 R CA -0.229 55.947 56.100 0.128 0.000 0.837 181 R CB 1.138 31.480 30.300 0.071 0.000 1.165 181 R HN 0.070 nan 8.270 nan 0.000 0.458 182 A N 4.097 127.060 122.820 0.237 0.000 2.289 182 A HA 0.282 4.601 4.320 -0.002 0.000 0.298 182 A C -0.878 176.891 177.584 0.307 0.000 1.208 182 A CA -0.610 51.623 52.037 0.328 0.000 0.845 182 A CB 0.627 19.769 19.000 0.236 0.000 1.125 182 A HN 0.710 nan 8.150 nan 0.000 0.517 183 D N 4.636 125.269 120.400 0.389 0.000 2.329 183 D HA 0.388 5.027 4.640 -0.002 0.000 0.232 183 D C -2.410 174.047 176.300 0.261 0.000 1.088 183 D CA -0.993 53.176 54.000 0.282 0.000 0.835 183 D CB 1.614 42.569 40.800 0.258 0.000 1.078 183 D HN 0.326 nan 8.370 nan 0.000 0.495 184 P HA 0.229 nan 4.420 nan 0.000 0.276 184 P C -2.651 174.660 177.300 0.019 0.000 1.244 184 P CA -1.489 61.653 63.100 0.070 0.000 0.801 184 P CB 0.194 31.956 31.700 0.103 0.000 1.006 185 P HA 0.162 nan 4.420 nan 0.000 0.271 185 P C -0.580 176.779 177.300 0.100 0.000 1.216 185 P CA 0.073 63.208 63.100 0.059 0.000 0.776 185 P CB 0.527 32.147 31.700 -0.133 0.000 0.881 186 K N 1.606 122.107 120.400 0.168 0.000 2.248 186 K HA 0.395 4.714 4.320 -0.002 0.000 0.281 186 K C 0.475 177.205 176.600 0.216 0.000 1.054 186 K CA -0.340 56.039 56.287 0.154 0.000 0.903 186 K CB 0.517 33.100 32.500 0.139 0.000 1.077 186 K HN 0.480 nan 8.250 nan 0.000 0.474 187 T N 0.320 114.986 114.554 0.188 0.000 2.856 187 T HA 0.485 4.834 4.350 -0.002 0.000 0.283 187 T C -0.613 174.262 174.700 0.292 0.000 1.008 187 T CA -0.929 61.299 62.100 0.214 0.000 0.997 187 T CB 1.330 70.256 68.868 0.096 0.000 0.992 187 T HN 0.798 nan 8.240 nan 0.000 0.454 188 H N -0.589 118.597 119.070 0.194 0.000 3.037 188 H HA 0.582 5.137 4.556 -0.001 0.000 0.336 188 H C -2.195 173.318 175.328 0.309 0.000 1.323 188 H CA -0.952 55.213 56.048 0.195 0.000 1.159 188 H CB 1.042 30.890 29.762 0.143 0.000 1.882 188 H HN 0.556 nan 8.280 nan 0.000 0.535 189 V N 2.464 122.568 119.914 0.316 0.000 2.417 189 V HA 0.377 4.496 4.120 -0.002 0.000 0.291 189 V C 0.614 177.019 176.094 0.518 0.000 1.024 189 V CA -0.183 62.345 62.300 0.380 0.000 0.861 189 V CB 1.395 33.510 31.823 0.486 0.000 0.985 189 V HN 1.005 nan 8.190 nan 0.000 0.436 190 T N 0.774 115.520 114.554 0.320 0.000 2.944 190 T HA 0.554 4.903 4.350 -0.002 0.000 0.284 190 T C -0.644 173.843 174.700 -0.355 0.000 1.010 190 T CA -0.607 61.552 62.100 0.098 0.000 1.025 190 T CB 1.801 70.688 68.868 0.031 0.000 1.079 190 T HN 0.744 nan 8.240 nan 0.000 0.516 191 H N 0.901 119.405 119.070 -0.944 0.000 2.924 191 H HA 0.337 4.892 4.556 -0.001 0.000 0.333 191 H C -1.611 173.198 175.328 -0.865 0.000 0.979 191 H CA -0.479 54.888 56.048 -1.134 0.000 1.326 191 H CB 0.898 29.366 29.762 -2.157 0.000 1.600 191 H HN 0.938 nan 8.280 nan 0.000 0.520 192 H N 5.337 124.108 119.070 -0.498 0.000 2.823 192 H HA 0.271 4.826 4.556 -0.002 0.000 0.332 192 H C -2.566 172.540 175.328 -0.371 0.000 0.980 192 H CA -1.995 53.874 56.048 -0.300 0.000 1.286 192 H CB 2.068 31.715 29.762 -0.192 0.000 1.541 192 H HN 0.443 nan 8.280 nan 0.000 0.521 193 P HA 0.003 nan 4.420 nan 0.000 0.264 193 P C 0.277 177.509 177.300 -0.113 0.000 1.193 193 P CA 0.380 63.388 63.100 -0.155 0.000 0.763 193 P CB 0.967 32.623 31.700 -0.073 0.000 0.810 194 I N 0.836 121.328 120.570 -0.130 0.000 2.494 194 I HA -0.037 4.132 4.170 -0.002 0.000 0.250 194 I C 1.196 177.262 176.117 -0.086 0.000 1.112 194 I CA 1.107 62.347 61.300 -0.101 0.000 1.438 194 I CB 0.012 37.949 38.000 -0.104 0.000 1.111 194 I HN 0.440 nan 8.210 nan 0.000 0.431 195 S N -1.641 114.001 115.700 -0.096 0.000 2.727 195 S HA 0.250 4.719 4.470 -0.002 0.000 0.278 195 S C -0.050 174.464 174.600 -0.143 0.000 1.186 195 S CA -0.734 57.409 58.200 -0.096 0.000 0.836 195 S CB 1.103 64.261 63.200 -0.070 0.000 1.186 195 S HN -0.063 nan 8.310 nan 0.000 0.499 196 D N 0.627 120.902 120.400 -0.209 0.000 2.123 196 D HA -0.033 4.606 4.640 -0.002 0.000 0.196 196 D C 0.819 176.790 176.300 -0.549 0.000 0.992 196 D CA 1.974 55.718 54.000 -0.427 0.000 0.833 196 D CB -0.309 40.123 40.800 -0.614 0.000 0.954 196 D HN 0.757 nan 8.370 nan 0.000 0.455 197 H N -1.118 117.932 119.070 -0.033 0.000 2.567 197 H HA 0.384 4.939 4.556 -0.002 0.000 0.267 197 H C -0.290 175.003 175.328 -0.058 0.000 1.148 197 H CA -0.264 55.764 56.048 -0.034 0.000 1.031 197 H CB 0.802 30.551 29.762 -0.021 0.000 1.691 197 H HN -0.057 nan 8.280 nan 0.000 0.588 198 E N 1.384 121.567 120.200 -0.029 0.000 2.272 198 E HA 0.443 4.792 4.350 -0.002 0.000 0.269 198 E C -1.229 175.271 176.600 -0.166 0.000 0.877 198 E CA -0.962 55.385 56.400 -0.088 0.000 0.755 198 E CB 3.649 33.302 29.700 -0.079 0.000 1.192 198 E HN 0.007 nan 8.360 nan 0.000 0.422 199 V N 1.891 121.654 119.914 -0.252 0.000 2.686 199 V HA 0.404 4.523 4.120 -0.002 0.000 0.306 199 V C -0.947 174.873 176.094 -0.455 0.000 1.065 199 V CA -0.255 61.805 62.300 -0.400 0.000 0.894 199 V CB 2.149 33.629 31.823 -0.571 0.000 1.004 199 V HN 0.675 nan 8.190 nan 0.000 0.424 200 T N 8.330 122.629 114.554 -0.426 0.000 2.780 200 T HA 0.512 4.861 4.350 -0.002 0.000 0.294 200 T C -0.199 174.195 174.700 -0.510 0.000 0.949 200 T CA 0.008 61.870 62.100 -0.396 0.000 1.074 200 T CB 0.437 69.156 68.868 -0.249 0.000 0.910 200 T HN 0.563 nan 8.240 nan 0.000 0.501 201 L N 4.158 125.059 121.223 -0.538 0.000 2.287 201 L HA 0.558 4.897 4.340 -0.002 0.000 0.287 201 L C 0.431 177.166 176.870 -0.225 0.000 1.022 201 L CA -0.696 53.871 54.840 -0.454 0.000 0.814 201 L CB 1.242 42.894 42.059 -0.679 0.000 1.217 201 L HN 0.432 nan 8.230 nan 0.000 0.420 202 R N 2.915 123.393 120.500 -0.037 0.000 2.393 202 R HA 0.412 4.752 4.340 -0.002 0.000 0.315 202 R C -1.239 175.166 176.300 0.175 0.000 0.952 202 R CA -0.437 55.669 56.100 0.009 0.000 0.842 202 R CB 1.628 31.741 30.300 -0.312 0.000 1.163 202 R HN 0.688 nan 8.270 nan 0.000 0.450 203 c N 6.548 125.311 118.600 0.272 0.000 2.285 203 c HA 0.518 5.087 4.570 -0.002 0.000 0.335 203 c C -0.909 173.157 174.090 -0.040 0.000 1.267 203 c CA -0.600 55.778 56.329 0.082 0.000 1.762 203 c CB -0.615 41.767 42.510 -0.212 0.000 2.365 203 c HN 0.885 nan 8.230 nan 0.000 0.527 204 W N 4.303 125.551 121.300 -0.087 0.000 2.520 204 W HA 0.611 5.271 4.660 -0.001 0.000 0.323 204 W C -0.025 176.534 176.519 0.067 0.000 1.062 204 W CA -0.370 56.970 57.345 -0.009 0.000 1.215 204 W CB 1.470 30.779 29.460 -0.252 0.000 1.340 204 W HN 0.894 nan 8.180 nan 0.000 0.516 205 A N 4.694 127.776 122.820 0.437 0.000 2.335 205 A HA 0.862 5.181 4.320 -0.002 0.000 0.304 205 A C -1.416 176.544 177.584 0.627 0.000 1.118 205 A CA -0.584 51.690 52.037 0.394 0.000 0.757 205 A CB 0.557 19.633 19.000 0.127 0.000 1.188 205 A HN 0.676 nan 8.150 nan 0.000 0.460 206 L N 1.369 122.903 121.223 0.518 0.000 2.354 206 L HA 0.746 5.085 4.340 -0.002 0.000 0.264 206 L C 1.130 178.182 176.870 0.303 0.000 1.008 206 L CA -0.230 54.845 54.840 0.391 0.000 0.819 206 L CB 2.143 44.373 42.059 0.285 0.000 1.339 206 L HN 1.255 nan 8.230 nan 0.000 0.420 207 G N 1.599 110.470 108.800 0.119 0.000 2.147 207 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.244 207 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.244 207 G C -0.291 174.688 174.900 0.133 0.000 1.005 207 G CA 0.422 45.568 45.100 0.078 0.000 0.713 207 G HN 0.553 nan 8.290 nan 0.000 0.515 208 F N -1.171 118.853 119.950 0.123 0.000 2.432 208 F HA 0.866 5.392 4.527 -0.003 0.000 0.329 208 F C -0.249 175.761 175.800 0.350 0.000 1.076 208 F CA -2.614 55.430 58.000 0.074 0.000 1.018 208 F CB 1.188 40.014 39.000 -0.289 0.000 1.201 208 F HN 0.172 nan 8.300 nan 0.000 0.489 209 Y N 3.297 123.877 120.300 0.467 0.000 2.482 209 Y HA 0.506 5.055 4.550 -0.002 0.000 0.334 209 Y C -2.918 173.292 175.900 0.517 0.000 1.091 209 Y CA -2.537 55.855 58.100 0.486 0.000 1.027 209 Y CB 2.358 41.016 38.460 0.329 0.000 1.306 209 Y HN 0.520 nan 8.280 nan 0.000 0.446 210 P HA 0.205 nan 4.420 nan 0.000 0.286 210 P C -0.130 177.106 177.300 -0.106 0.000 1.293 210 P CA 0.385 63.070 63.100 -0.693 0.000 0.770 210 P CB 0.947 32.302 31.700 -0.575 0.000 1.206 211 A N -1.002 121.513 122.820 -0.510 0.000 2.015 211 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 211 A C 1.141 178.697 177.584 -0.047 0.000 1.163 211 A CA 1.002 52.684 52.037 -0.591 0.000 0.646 211 A CB -1.104 17.076 19.000 -1.366 0.000 0.806 211 A HN 0.581 nan 8.150 nan 0.000 0.448 212 E N 0.019 120.147 120.200 -0.120 0.000 2.417 212 E HA 0.389 4.738 4.350 -0.002 0.000 0.261 212 E C -0.574 176.003 176.600 -0.040 0.000 1.000 212 E CA 0.463 56.804 56.400 -0.098 0.000 0.919 212 E CB -0.019 29.587 29.700 -0.155 0.000 0.955 212 E HN 0.412 nan 8.360 nan 0.000 0.455 213 I N 2.908 123.439 120.570 -0.065 0.000 2.908 213 I HA 0.330 4.499 4.170 -0.002 0.000 0.300 213 I C -1.337 174.712 176.117 -0.113 0.000 1.385 213 I CA -0.398 60.828 61.300 -0.123 0.000 1.004 213 I CB 2.282 40.044 38.000 -0.396 0.000 1.309 213 I HN 0.459 nan 8.210 nan 0.000 0.449 214 T N 6.588 121.076 114.554 -0.109 0.000 2.812 214 T HA 0.612 4.961 4.350 -0.002 0.000 0.282 214 T C -0.845 173.798 174.700 -0.094 0.000 0.990 214 T CA -0.438 61.611 62.100 -0.085 0.000 0.960 214 T CB 1.290 70.119 68.868 -0.064 0.000 0.948 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 3.783 124.954 121.223 -0.087 0.000 2.376 215 L HA 0.711 5.050 4.340 -0.002 0.000 0.275 215 L C 0.063 176.890 176.870 -0.072 0.000 0.987 215 L CA -0.736 54.042 54.840 -0.103 0.000 0.828 215 L CB 2.047 44.043 42.059 -0.104 0.000 1.249 215 L HN 0.816 nan 8.230 nan 0.000 0.409 216 T N -2.162 112.342 114.554 -0.083 0.000 2.900 216 T HA 0.550 4.899 4.350 -0.002 0.000 0.303 216 T C -1.310 173.374 174.700 -0.027 0.000 1.142 216 T CA -0.735 61.363 62.100 -0.003 0.000 1.007 216 T CB 1.472 70.351 68.868 0.018 0.000 1.156 216 T HN 0.362 nan 8.240 nan 0.000 0.490 217 W N 0.976 122.358 121.300 0.137 0.000 2.551 217 W HA 0.607 5.265 4.660 -0.003 0.000 0.330 217 W C 0.199 176.823 176.519 0.175 0.000 1.063 217 W CA -0.553 56.907 57.345 0.192 0.000 1.222 217 W CB 1.809 31.382 29.460 0.189 0.000 1.349 217 W HN 0.651 nan 8.180 nan 0.000 0.536 218 Q N 2.500 122.606 119.800 0.510 0.000 2.377 218 Q HA 0.493 4.832 4.340 -0.002 0.000 0.271 218 Q C -0.729 175.366 176.000 0.157 0.000 1.077 218 Q CA -1.274 54.691 55.803 0.270 0.000 0.820 218 Q CB 2.963 31.811 28.738 0.183 0.000 1.347 218 Q HN 0.357 nan 8.270 nan 0.000 0.444 219 R N 1.855 122.307 120.500 -0.079 0.000 2.393 219 R HA 0.152 4.491 4.340 -0.002 0.000 0.315 219 R C -1.003 175.177 176.300 -0.200 0.000 0.952 219 R CA -0.156 55.692 56.100 -0.420 0.000 0.842 219 R CB 0.675 30.576 30.300 -0.666 0.000 1.163 219 R HN 0.679 nan 8.270 nan 0.000 0.450 220 D N 3.482 123.786 120.400 -0.160 0.000 2.811 220 D HA -0.195 4.444 4.640 -0.002 0.000 0.231 220 D C 0.716 177.001 176.300 -0.026 0.000 1.157 220 D CA 1.878 55.837 54.000 -0.068 0.000 0.716 220 D CB -1.063 39.695 40.800 -0.071 0.000 1.077 220 D HN 1.076 nan 8.370 nan 0.000 0.428 221 G N -0.111 108.690 108.800 0.002 0.000 2.159 221 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.256 221 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.256 221 G C 0.025 174.916 174.900 -0.016 0.000 0.977 221 G CA 0.506 45.614 45.100 0.012 0.000 0.652 221 G HN 0.604 nan 8.290 nan 0.000 0.531 222 E N 0.930 121.119 120.200 -0.018 0.000 2.151 222 E HA 0.398 4.747 4.350 -0.002 0.000 0.275 222 E C -0.718 175.884 176.600 0.005 0.000 0.936 222 E CA -0.902 55.487 56.400 -0.018 0.000 0.777 222 E CB 0.621 30.308 29.700 -0.021 0.000 1.108 222 E HN 0.136 nan 8.360 nan 0.000 0.401 223 D N 3.523 123.924 120.400 0.001 0.000 2.533 223 D HA -0.049 4.590 4.640 -0.002 0.000 0.236 223 D C -0.077 176.260 176.300 0.062 0.000 1.137 223 D CA 0.630 54.647 54.000 0.029 0.000 0.867 223 D CB 0.713 41.516 40.800 0.004 0.000 1.170 223 D HN 0.368 nan 8.370 nan 0.000 0.474 224 Q N 1.790 121.661 119.800 0.119 0.000 2.404 224 Q HA 0.098 4.437 4.340 -0.002 0.000 0.368 224 Q C 0.963 177.035 176.000 0.119 0.000 0.939 224 Q CA -0.137 55.745 55.803 0.132 0.000 1.099 224 Q CB 0.330 29.194 28.738 0.211 0.000 1.284 224 Q HN 0.404 nan 8.270 nan 0.000 0.421 225 T N 0.239 114.842 114.554 0.081 0.000 2.684 225 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 225 T C 1.677 176.410 174.700 0.056 0.000 1.036 225 T CA 1.170 63.309 62.100 0.065 0.000 1.148 225 T CB 0.221 69.112 68.868 0.038 0.000 0.863 225 T HN 0.260 nan 8.240 nan 0.000 0.436 226 Q N 0.977 120.804 119.800 0.045 0.000 2.170 226 Q HA -0.066 4.273 4.340 -0.002 0.000 0.203 226 Q C 1.042 177.064 176.000 0.037 0.000 0.976 226 Q CA 1.323 57.147 55.803 0.034 0.000 0.858 226 Q CB -0.356 28.398 28.738 0.026 0.000 0.907 226 Q HN 0.583 nan 8.270 nan 0.000 0.433 227 D N -0.496 119.933 120.400 0.048 0.000 2.388 227 D HA 0.060 4.700 4.640 -0.002 0.000 0.221 227 D C -0.590 175.735 176.300 0.041 0.000 1.133 227 D CA 0.122 54.144 54.000 0.037 0.000 0.831 227 D CB 0.593 41.413 40.800 0.034 0.000 0.962 227 D HN -0.093 nan 8.370 nan 0.000 0.502 228 T N 0.656 115.256 114.554 0.077 0.000 2.767 228 T HA 0.175 4.524 4.350 -0.002 0.000 0.284 228 T C -0.184 174.574 174.700 0.096 0.000 0.973 228 T CA -0.573 61.598 62.100 0.118 0.000 0.996 228 T CB 1.719 70.707 68.868 0.201 0.000 0.927 228 T HN -0.002 nan 8.240 nan 0.000 0.456 229 E N 3.156 123.426 120.200 0.117 0.000 2.167 229 E HA 0.361 4.710 4.350 -0.002 0.000 0.284 229 E C -1.256 175.387 176.600 0.072 0.000 1.016 229 E CA -0.661 55.801 56.400 0.103 0.000 0.817 229 E CB 0.579 30.383 29.700 0.173 0.000 1.080 229 E HN 0.308 nan 8.360 nan 0.000 0.397 230 L N 6.442 127.625 121.223 -0.065 0.000 2.349 230 L HA 0.297 4.636 4.340 -0.002 0.000 0.278 230 L C -0.727 175.935 176.870 -0.346 0.000 0.996 230 L CA -0.829 53.909 54.840 -0.169 0.000 0.825 230 L CB 1.563 43.579 42.059 -0.073 0.000 1.243 230 L HN 0.368 nan 8.230 nan 0.000 0.412 231 V N 1.578 121.091 119.914 -0.668 0.000 2.834 231 V HA 0.474 4.593 4.120 -0.002 0.000 0.301 231 V C 0.339 176.224 176.094 -0.348 0.000 1.066 231 V CA -0.780 61.144 62.300 -0.627 0.000 1.052 231 V CB 1.193 32.404 31.823 -1.020 0.000 1.021 231 V HN 0.919 nan 8.190 nan 0.000 0.480 232 E N 1.728 121.794 120.200 -0.225 0.000 2.414 232 E HA 0.103 4.452 4.350 -0.002 0.000 0.263 232 E C -0.071 176.481 176.600 -0.079 0.000 1.000 232 E CA -0.281 56.047 56.400 -0.121 0.000 0.914 232 E CB 0.547 30.199 29.700 -0.079 0.000 0.948 232 E HN 0.901 nan 8.360 nan 0.000 0.444 233 T N 5.246 119.793 114.554 -0.013 0.000 2.908 233 T HA 0.038 4.387 4.350 -0.002 0.000 0.301 233 T C 0.070 174.844 174.700 0.124 0.000 1.019 233 T CA 0.284 62.439 62.100 0.092 0.000 1.152 233 T CB 0.069 69.002 68.868 0.108 0.000 0.966 233 T HN 0.450 nan 8.240 nan 0.000 0.540 234 R N 3.191 123.801 120.500 0.185 0.000 2.686 234 R HA 0.553 4.892 4.340 -0.002 0.000 0.283 234 R C -3.274 173.132 176.300 0.176 0.000 0.978 234 R CA -2.487 53.712 56.100 0.166 0.000 0.897 234 R CB 1.515 31.869 30.300 0.090 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C -0.067 177.117 177.300 -0.194 0.000 1.230 235 P CA -0.124 62.819 63.100 -0.263 0.000 0.776 235 P CB 1.656 33.243 31.700 -0.189 0.000 0.888 236 A N 3.109 125.761 122.820 -0.281 0.000 2.021 236 A HA 0.308 4.627 4.320 -0.002 0.000 0.216 236 A C 1.649 179.160 177.584 -0.121 0.000 1.163 236 A CA 1.317 53.267 52.037 -0.145 0.000 0.676 236 A CB -1.175 17.745 19.000 -0.133 0.000 0.818 236 A HN 0.688 nan 8.150 nan 0.000 0.453 237 G N -0.083 108.617 108.800 -0.167 0.000 2.179 237 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 237 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 237 G C 0.099 174.939 174.900 -0.099 0.000 0.990 237 G CA 0.717 45.750 45.100 -0.113 0.000 0.646 237 G HN 0.844 nan 8.290 nan 0.000 0.517 238 D N -0.523 119.806 120.400 -0.117 0.000 2.538 238 D HA 0.342 4.981 4.640 -0.002 0.000 0.231 238 D C 1.210 177.455 176.300 -0.091 0.000 1.229 238 D CA 0.345 54.294 54.000 -0.085 0.000 0.828 238 D CB -0.161 40.600 40.800 -0.064 0.000 1.035 238 D HN 1.118 nan 8.370 nan 0.000 0.495 239 R N -1.316 119.108 120.500 -0.126 0.000 3.218 239 R HA -0.220 4.119 4.340 -0.002 0.000 0.397 239 R C -0.394 175.824 176.300 -0.137 0.000 0.440 239 R CA 1.652 57.697 56.100 -0.091 0.000 1.454 239 R CB -2.822 27.438 30.300 -0.067 0.000 1.907 239 R HN 0.308 nan 8.270 nan 0.000 0.306 240 T N -1.405 113.020 114.554 -0.214 0.000 2.862 240 T HA 0.708 5.057 4.350 -0.002 0.000 0.276 240 T C 0.056 174.360 174.700 -0.660 0.000 0.974 240 T CA -0.420 61.556 62.100 -0.207 0.000 0.966 240 T CB 0.948 69.765 68.868 -0.085 0.000 1.072 240 T HN 0.196 nan 8.240 nan 0.000 0.538 241 F N -0.326 119.334 119.950 -0.483 0.000 2.618 241 F HA 0.605 5.130 4.527 -0.003 0.000 0.332 241 F C 0.434 175.698 175.800 -0.893 0.000 1.061 241 F CA -0.998 56.600 58.000 -0.669 0.000 0.974 241 F CB 2.252 40.828 39.000 -0.706 0.000 1.310 241 F HN 0.584 nan 8.300 nan 0.000 0.491 242 Q N 0.848 120.550 119.800 -0.162 0.000 2.451 242 Q HA 0.664 5.003 4.340 -0.002 0.000 0.281 242 Q C -1.458 174.768 176.000 0.377 0.000 1.099 242 Q CA -1.321 54.595 55.803 0.188 0.000 0.806 242 Q CB 3.776 32.673 28.738 0.266 0.000 1.419 242 Q HN 0.530 nan 8.270 nan 0.000 0.427 243 K N 1.278 121.959 120.400 0.468 0.000 2.587 243 K HA 0.465 4.784 4.320 -0.002 0.000 0.276 243 K C -2.003 174.673 176.600 0.127 0.000 0.956 243 K CA -0.601 55.806 56.287 0.200 0.000 0.857 243 K CB 1.901 34.528 32.500 0.212 0.000 1.431 243 K HN 0.764 nan 8.250 nan 0.000 0.420 244 W N 0.942 122.134 121.300 -0.180 0.000 3.031 244 W HA 0.826 5.484 4.660 -0.003 0.000 0.337 244 W C -1.876 174.516 176.519 -0.211 0.000 1.187 244 W CA -1.117 55.997 57.345 -0.385 0.000 1.166 244 W CB 1.383 30.218 29.460 -1.041 0.000 1.437 244 W HN 0.673 nan 8.180 nan 0.000 0.551 245 A N 1.397 124.406 122.820 0.315 0.000 2.374 245 A HA 0.856 5.175 4.320 -0.002 0.000 0.305 245 A C -1.322 176.634 177.584 0.620 0.000 1.053 245 A CA -0.553 51.715 52.037 0.385 0.000 0.726 245 A CB 1.273 20.410 19.000 0.229 0.000 1.229 245 A HN 1.236 nan 8.150 nan 0.000 0.431 246 A N 1.362 124.491 122.820 0.516 0.000 2.401 246 A HA 0.854 5.174 4.320 -0.002 0.000 0.310 246 A C -0.391 177.165 177.584 -0.048 0.000 1.075 246 A CA -0.248 51.913 52.037 0.207 0.000 0.746 246 A CB 1.409 20.458 19.000 0.081 0.000 1.277 246 A HN 2.157 nan 8.150 nan 0.000 0.425 247 V N -0.547 119.106 119.914 -0.435 0.000 2.876 247 V HA 0.822 4.942 4.120 -0.002 0.000 0.312 247 V C -0.588 175.218 176.094 -0.480 0.000 1.085 247 V CA -0.857 61.152 62.300 -0.485 0.000 0.945 247 V CB 1.405 32.782 31.823 -0.742 0.000 1.017 247 V HN 0.654 nan 8.190 nan 0.000 0.428 248 V N 4.125 123.835 119.914 -0.340 0.000 2.370 248 V HA 0.667 4.786 4.120 -0.002 0.000 0.279 248 V C 0.183 176.065 176.094 -0.353 0.000 1.029 248 V CA -0.063 62.050 62.300 -0.312 0.000 0.870 248 V CB 1.328 33.042 31.823 -0.182 0.000 0.984 248 V HN 1.110 nan 8.190 nan 0.000 0.451 249 V N 4.102 123.756 119.914 -0.433 0.000 2.914 249 V HA 0.778 4.897 4.120 -0.002 0.000 0.314 249 V C -2.870 173.096 176.094 -0.212 0.000 1.084 249 V CA -2.996 59.047 62.300 -0.429 0.000 0.963 249 V CB 2.272 33.552 31.823 -0.904 0.000 1.025 249 V HN 0.634 nan 8.190 nan 0.000 0.432 250 P HA 0.204 nan 4.420 nan 0.000 0.268 250 P C -0.046 177.253 177.300 -0.001 0.000 1.205 250 P CA 0.199 63.292 63.100 -0.012 0.000 0.771 250 P CB 0.489 32.210 31.700 0.034 0.000 0.858 251 S N 1.999 117.719 115.700 0.033 0.000 2.537 251 S HA 0.338 4.807 4.470 -0.002 0.000 0.286 251 S C 1.362 176.014 174.600 0.086 0.000 1.299 251 S CA 0.400 58.634 58.200 0.056 0.000 1.067 251 S CB -0.613 62.641 63.200 0.089 0.000 0.864 251 S HN 0.981 nan 8.310 nan 0.000 0.494 252 G N 2.551 111.410 108.800 0.097 0.000 2.195 252 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.246 252 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.246 252 G C 0.309 175.278 174.900 0.114 0.000 0.984 252 G CA 0.288 45.451 45.100 0.104 0.000 0.633 252 G HN 0.729 nan 8.290 nan 0.000 0.525 253 E N 0.037 120.310 120.200 0.121 0.000 2.501 253 E HA 0.229 4.578 4.350 -0.002 0.000 0.201 253 E C 1.627 178.377 176.600 0.249 0.000 1.016 253 E CA 0.127 56.630 56.400 0.171 0.000 0.920 253 E CB 0.172 29.989 29.700 0.194 0.000 1.023 253 E HN 0.562 nan 8.360 nan 0.000 0.474 254 E N 0.953 121.271 120.200 0.196 0.000 2.171 254 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 254 E C 1.654 178.456 176.600 0.337 0.000 0.997 254 E CA 0.962 57.500 56.400 0.230 0.000 0.810 254 E CB 0.063 29.925 29.700 0.270 0.000 0.738 254 E HN 0.098 nan 8.360 nan 0.000 0.467 255 Q N -0.067 119.897 119.800 0.274 0.000 2.472 255 Q HA 0.016 4.355 4.340 -0.002 0.000 0.208 255 Q C 1.438 177.562 176.000 0.206 0.000 0.958 255 Q CA 0.605 56.546 55.803 0.231 0.000 0.932 255 Q CB 0.131 28.964 28.738 0.159 0.000 1.007 255 Q HN 0.292 nan 8.270 nan 0.000 0.508 256 R N -0.874 119.758 120.500 0.221 0.000 2.275 256 R HA 0.030 4.369 4.340 -0.002 0.000 0.199 256 R C -0.147 176.152 176.300 -0.002 0.000 0.989 256 R CA 0.232 56.375 56.100 0.072 0.000 1.016 256 R CB 0.351 30.637 30.300 -0.024 0.000 0.918 256 R HN 0.106 nan 8.270 nan 0.000 0.473 257 Y N -0.638 119.766 120.300 0.173 0.000 2.341 257 Y HA 0.290 4.839 4.550 -0.002 0.000 0.337 257 Y C 0.393 176.554 175.900 0.435 0.000 1.014 257 Y CA -0.496 57.774 58.100 0.282 0.000 1.111 257 Y CB 2.074 40.616 38.460 0.137 0.000 1.194 257 Y HN -0.291 nan 8.280 nan 0.000 0.462 258 T N 2.662 117.559 114.554 0.571 0.000 2.893 258 T HA 0.421 4.770 4.350 -0.002 0.000 0.293 258 T C -1.279 173.430 174.700 0.015 0.000 1.027 258 T CA -0.536 61.731 62.100 0.277 0.000 0.988 258 T CB 0.635 69.531 68.868 0.047 0.000 1.043 258 T HN 0.840 nan 8.240 nan 0.000 0.461 259 c N 5.805 124.074 118.600 -0.552 0.000 2.341 259 c HA 0.664 5.233 4.570 -0.002 0.000 0.338 259 c C -0.459 173.262 174.090 -0.616 0.000 1.257 259 c CA -0.416 55.360 56.329 -0.920 0.000 1.883 259 c CB -0.685 41.033 42.510 -1.320 0.000 2.334 259 c HN 0.940 nan 8.230 nan 0.000 0.524 260 H N 3.988 122.877 119.070 -0.301 0.000 2.505 260 H HA 0.563 5.118 4.556 -0.002 0.000 0.338 260 H C -0.658 174.572 175.328 -0.164 0.000 1.057 260 H CA -0.313 55.635 56.048 -0.168 0.000 1.202 260 H CB 1.947 31.647 29.762 -0.103 0.000 1.466 260 H HN 0.556 nan 8.280 nan 0.000 0.499 261 V N 4.091 123.976 119.914 -0.049 0.000 2.540 261 V HA 0.285 4.404 4.120 -0.002 0.000 0.302 261 V C -1.111 174.962 176.094 -0.035 0.000 1.035 261 V CA -0.441 61.817 62.300 -0.070 0.000 0.873 261 V CB 2.074 33.835 31.823 -0.104 0.000 0.992 261 V HN 0.802 nan 8.190 nan 0.000 0.428 262 Q N 4.759 124.534 119.800 -0.042 0.000 2.337 262 Q HA 0.644 4.983 4.340 -0.002 0.000 0.270 262 Q C -1.527 174.469 176.000 -0.006 0.000 1.043 262 Q CA -0.576 55.214 55.803 -0.022 0.000 0.794 262 Q CB 2.546 31.263 28.738 -0.034 0.000 1.281 262 Q HN 0.926 nan 8.270 nan 0.000 0.446 263 H N -0.279 118.730 119.070 -0.103 0.000 3.079 263 H HA 0.060 4.615 4.556 -0.002 0.000 0.356 263 H C -0.014 175.283 175.328 -0.053 0.000 1.221 263 H CA -0.423 55.559 56.048 -0.111 0.000 1.185 263 H CB 1.393 31.062 29.762 -0.155 0.000 1.882 263 H HN 0.746 nan 8.280 nan 0.000 0.543 264 E N 1.970 121.834 120.200 -0.561 0.000 2.265 264 E HA -0.071 4.278 4.350 -0.002 0.000 0.196 264 E C 1.361 177.926 176.600 -0.058 0.000 0.996 264 E CA 1.197 57.435 56.400 -0.269 0.000 0.832 264 E CB -0.054 29.472 29.700 -0.290 0.000 0.756 264 E HN 0.648 nan 8.360 nan 0.000 0.491 265 G N 0.992 109.884 108.800 0.153 0.000 2.744 265 G HA2 0.059 4.019 3.960 -0.002 0.000 0.211 265 G HA3 0.059 4.019 3.960 -0.002 0.000 0.211 265 G C 0.478 175.488 174.900 0.184 0.000 1.143 265 G CA -0.126 45.141 45.100 0.278 0.000 0.788 265 G HN 0.102 nan 8.290 nan 0.000 0.534 266 L N 1.234 122.547 121.223 0.149 0.000 2.282 266 L HA 0.298 4.637 4.340 -0.002 0.000 0.288 266 L C -1.052 175.846 176.870 0.046 0.000 1.033 266 L CA -1.917 52.974 54.840 0.085 0.000 0.807 266 L CB 2.188 44.290 42.059 0.071 0.000 1.209 266 L HN -0.090 nan 8.230 nan 0.000 0.423 267 P HA -0.093 nan 4.420 nan 0.000 0.223 267 P C -0.294 177.014 177.300 0.014 0.000 1.151 267 P CA 1.163 64.276 63.100 0.022 0.000 0.787 267 P CB 0.130 31.843 31.700 0.022 0.000 0.788 268 K N -1.033 119.377 120.400 0.017 0.000 2.502 268 K HA 0.497 4.816 4.320 -0.002 0.000 0.257 268 K C -3.465 173.144 176.600 0.014 0.000 0.938 268 K CA -2.677 53.617 56.287 0.012 0.000 0.819 268 K CB 0.707 33.214 32.500 0.012 0.000 1.333 268 K HN -0.278 nan 8.250 nan 0.000 0.434 269 P HA 0.155 nan 4.420 nan 0.000 0.266 269 P C -0.469 176.840 177.300 0.015 0.000 1.195 269 P CA -0.170 62.941 63.100 0.018 0.000 0.768 269 P CB 0.429 32.147 31.700 0.031 0.000 0.838 270 L N 1.946 123.167 121.223 -0.004 0.000 2.360 270 L HA 0.471 4.810 4.340 -0.002 0.000 0.271 270 L C 0.465 177.280 176.870 -0.091 0.000 1.057 270 L CA -0.298 54.522 54.840 -0.033 0.000 0.803 270 L CB 1.381 43.418 42.059 -0.037 0.000 1.207 270 L HN 0.272 nan 8.230 nan 0.000 0.445 271 T N 3.209 117.686 114.554 -0.129 0.000 2.809 271 T HA 0.656 5.005 4.350 -0.002 0.000 0.284 271 T C -0.593 173.992 174.700 -0.191 0.000 0.992 271 T CA -0.373 61.563 62.100 -0.273 0.000 0.957 271 T CB 1.382 70.125 68.868 -0.208 0.000 0.942 271 T HN 0.156 nan 8.240 nan 0.000 0.439 272 L N 3.246 124.329 121.223 -0.233 0.000 2.370 272 L HA 0.706 5.045 4.340 -0.002 0.000 0.266 272 L C 0.009 176.853 176.870 -0.044 0.000 1.002 272 L CA -0.666 54.107 54.840 -0.112 0.000 0.818 272 L CB 2.017 44.017 42.059 -0.099 0.000 1.325 272 L HN 0.494 nan 8.230 nan 0.000 0.418 273 R N 0.613 121.154 120.500 0.067 0.000 2.867 273 R HA 0.309 4.648 4.340 -0.002 0.000 0.268 273 R C -1.354 175.111 176.300 0.275 0.000 1.014 273 R CA -0.811 55.411 56.100 0.204 0.000 0.946 273 R CB 1.774 32.166 30.300 0.152 0.000 1.208 273 R HN 0.678 nan 8.270 nan 0.000 0.477 274 W N 3.267 124.691 121.300 0.207 0.000 2.322 274 W HA -0.004 4.656 4.660 -0.000 0.000 0.328 274 W C -1.040 175.535 176.519 0.093 0.000 1.395 274 W CA 0.452 57.895 57.345 0.163 0.000 1.267 274 W CB 0.748 30.316 29.460 0.180 0.000 1.259 274 W HN 0.417 nan 8.180 nan 0.000 0.560 275 E N 7.988 127.666 120.200 -0.871 0.000 2.173 275 E HA 0.241 4.590 4.350 -0.002 0.000 0.249 275 E C -1.744 174.069 176.600 -1.311 0.000 0.923 275 E CA -1.521 54.374 56.400 -0.842 0.000 0.754 275 E CB 1.037 30.497 29.700 -0.399 0.000 1.177 275 E HN 0.366 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.705 63.100 -0.658 0.000 0.800 276 P CB 0.000 31.540 31.700 -0.266 0.000 0.726