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 1k73_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 R N 0.838 121.380 120.500 0.071 0.000 2.583 2 R HA 0.304 4.644 4.340 0.000 0.000 0.274 2 R C 0.842 177.226 176.300 0.140 0.000 0.998 2 R CA 0.862 57.014 56.100 0.086 0.000 1.081 2 R CB 0.303 30.648 30.300 0.075 0.000 0.940 2 R HN 0.911 nan 8.270 nan 0.000 0.413 3 S N 1.536 117.314 115.700 0.130 0.000 2.632 3 S HA 0.259 4.729 4.470 0.000 0.000 0.267 3 S C 1.204 175.910 174.600 0.177 0.000 1.276 3 S CA -0.342 57.933 58.200 0.125 0.000 0.998 3 S CB 1.806 65.122 63.200 0.193 0.000 0.953 3 S HN 0.668 nan 8.310 nan 0.000 0.547 4 A N 1.027 123.827 122.820 -0.033 0.000 1.930 4 A HA 0.036 4.356 4.320 0.000 0.000 0.217 4 A C 1.800 179.440 177.584 0.093 0.000 1.175 4 A CA 1.182 53.191 52.037 -0.046 0.000 0.627 4 A CB -1.415 17.403 19.000 -0.303 0.000 0.815 4 A HN 0.936 nan 8.150 nan 0.000 0.443 5 Y N 1.308 121.696 120.300 0.147 0.000 2.151 5 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 5 Y C 3.097 179.062 175.900 0.109 0.000 1.166 5 Y CA 1.529 59.691 58.100 0.102 0.000 1.163 5 Y CB -0.471 38.021 38.460 0.053 0.000 0.974 5 Y HN 0.502 nan 8.280 nan 0.000 0.511 6 S N -0.495 115.348 115.700 0.239 0.000 2.440 6 S HA -0.279 4.191 4.470 0.000 0.000 0.240 6 S C 1.494 176.071 174.600 -0.039 0.000 1.014 6 S CA 1.476 59.708 58.200 0.052 0.000 0.980 6 S CB -0.990 62.171 63.200 -0.065 0.000 0.775 6 S HN 0.519 nan 8.310 nan 0.000 0.499 7 Y N 1.355 121.694 120.300 0.065 0.000 2.337 7 Y HA 0.283 4.833 4.550 0.000 0.000 0.293 7 Y C 2.243 178.196 175.900 0.087 0.000 1.123 7 Y CA 0.424 58.556 58.100 0.054 0.000 1.201 7 Y CB -0.373 38.102 38.460 0.025 0.000 1.011 7 Y HN 0.259 nan 8.280 nan 0.000 0.545 8 I N -0.386 120.345 120.570 0.267 0.000 2.252 8 I HA -0.275 3.895 4.170 0.000 0.000 0.245 8 I C 2.600 178.883 176.117 0.277 0.000 1.102 8 I CA 1.307 62.765 61.300 0.264 0.000 1.385 8 I CB -0.344 37.787 38.000 0.219 0.000 1.064 8 I HN 0.086 nan 8.210 nan 0.000 0.414 9 R N 1.052 121.656 120.500 0.173 0.000 2.073 9 R HA -0.223 4.117 4.340 0.000 0.000 0.234 9 R C 2.298 178.677 176.300 0.132 0.000 1.134 9 R CA 1.710 57.889 56.100 0.131 0.000 0.952 9 R CB -0.097 30.239 30.300 0.060 0.000 0.850 9 R HN 0.133 nan 8.270 nan 0.000 0.433 10 E N 0.321 120.561 120.200 0.067 0.000 2.085 10 E HA -0.159 4.191 4.350 0.000 0.000 0.194 10 E C 1.666 178.296 176.600 0.049 0.000 0.994 10 E CA 1.776 58.189 56.400 0.022 0.000 0.801 10 E CB -0.244 29.421 29.700 -0.058 0.000 0.743 10 E HN 0.459 nan 8.360 nan 0.000 0.453 11 A N -0.550 122.318 122.820 0.080 0.000 1.902 11 A HA -0.158 4.162 4.320 0.000 0.000 0.217 11 A C 1.952 179.484 177.584 -0.086 0.000 1.181 11 A CA 1.427 53.464 52.037 -0.001 0.000 0.623 11 A CB -1.173 17.836 19.000 0.014 0.000 0.818 11 A HN 0.483 nan 8.150 nan 0.000 0.443 12 W N 0.405 121.714 121.300 0.014 0.000 2.825 12 W HA 0.068 4.728 4.660 -0.000 0.000 0.243 12 W C 1.981 178.509 176.519 0.016 0.000 1.293 12 W CA 0.968 58.324 57.345 0.018 0.000 1.403 12 W CB 0.115 29.584 29.460 0.014 0.000 1.134 12 W HN 0.303 nan 8.180 nan 0.000 0.666 13 K N 0.181 120.665 120.400 0.139 0.000 2.148 13 K HA -0.039 4.281 4.320 0.000 0.000 0.204 13 K C 0.569 177.196 176.600 0.046 0.000 1.050 13 K CA 0.912 57.255 56.287 0.093 0.000 0.942 13 K CB -0.066 32.465 32.500 0.052 0.000 0.724 13 K HN 0.050 nan 8.250 nan 0.000 0.446 14 R N 0.814 121.305 120.500 -0.014 0.000 2.629 14 R HA 0.135 4.475 4.340 0.000 0.000 0.277 14 R C -2.281 173.940 176.300 -0.131 0.000 1.637 14 R CA -1.101 54.970 56.100 -0.047 0.000 1.663 14 R CB 0.969 31.244 30.300 -0.042 0.000 1.228 14 R HN 0.002 nan 8.270 nan 0.000 0.632 15 P HA -0.162 nan 4.420 nan 0.000 0.229 15 P C 0.097 177.259 177.300 -0.231 0.000 1.150 15 P CA 1.076 63.966 63.100 -0.350 0.000 0.765 15 P CB 0.314 31.817 31.700 -0.327 0.000 0.783 16 K N -0.676 119.645 120.400 -0.131 0.000 2.414 16 K HA 0.151 4.471 4.320 0.000 0.000 0.204 16 K C 0.487 177.030 176.600 -0.096 0.000 1.026 16 K CA -0.040 56.192 56.287 -0.092 0.000 1.108 16 K CB 0.645 33.121 32.500 -0.041 0.000 0.855 16 K HN 0.198 nan 8.250 nan 0.000 0.517 17 E N 0.021 120.150 120.200 -0.117 0.000 2.299 17 E HA 0.361 4.711 4.350 0.000 0.000 0.260 17 E C 0.602 177.130 176.600 -0.120 0.000 0.944 17 E CA -0.473 55.866 56.400 -0.101 0.000 0.815 17 E CB 1.358 31.011 29.700 -0.078 0.000 1.252 17 E HN 0.160 nan 8.360 nan 0.000 0.418 18 G N 1.290 110.030 108.800 -0.100 0.000 2.574 18 G HA2 -0.398 3.562 3.960 0.000 0.000 0.295 18 G HA3 -0.398 3.562 3.960 0.000 0.000 0.295 18 G C 0.839 175.664 174.900 -0.125 0.000 1.300 18 G CA 0.898 45.938 45.100 -0.099 0.000 0.944 18 G HN 0.582 nan 8.290 nan 0.000 0.551 19 Q N -0.828 118.904 119.800 -0.113 0.000 2.061 19 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 19 Q C 2.790 178.690 176.000 -0.167 0.000 0.984 19 Q CA 1.598 57.326 55.803 -0.124 0.000 0.846 19 Q CB -0.061 28.627 28.738 -0.083 0.000 0.902 19 Q HN 0.602 nan 8.270 nan 0.000 0.421 20 I N 0.538 120.993 120.570 -0.193 0.000 2.335 20 I HA -0.288 3.882 4.170 0.000 0.000 0.251 20 I C 2.124 178.072 176.117 -0.281 0.000 1.129 20 I CA 1.001 62.135 61.300 -0.277 0.000 1.402 20 I CB -0.141 37.580 38.000 -0.464 0.000 1.069 20 I HN 0.155 nan 8.210 nan 0.000 0.424 21 A N 0.238 122.918 122.820 -0.234 0.000 1.908 21 A HA -0.309 4.011 4.320 0.000 0.000 0.218 21 A C 2.275 179.757 177.584 -0.170 0.000 1.181 21 A CA 2.111 54.035 52.037 -0.187 0.000 0.627 21 A CB -0.711 18.197 19.000 -0.153 0.000 0.818 21 A HN 0.626 nan 8.150 nan 0.000 0.445 22 E N -0.359 119.707 120.200 -0.223 0.000 2.152 22 E HA -0.082 4.268 4.350 0.000 0.000 0.192 22 E C 1.925 178.253 176.600 -0.452 0.000 0.983 22 E CA 0.573 56.785 56.400 -0.314 0.000 0.818 22 E CB -0.165 29.323 29.700 -0.354 0.000 0.758 22 E HN 0.631 nan 8.360 nan 0.000 0.467 23 L N 0.169 121.188 121.223 -0.341 0.000 1.994 23 L HA -0.229 4.111 4.340 0.000 0.000 0.208 23 L C 2.656 179.392 176.870 -0.224 0.000 1.071 23 L CA 0.911 55.590 54.840 -0.269 0.000 0.745 23 L CB -0.460 41.507 42.059 -0.154 0.000 0.892 23 L HN 0.323 nan 8.230 nan 0.000 0.431 24 M N -1.121 118.346 119.600 -0.222 0.000 2.073 24 M HA -0.300 4.180 4.480 0.000 0.000 0.258 24 M C 2.151 178.336 176.300 -0.192 0.000 1.070 24 M CA 1.915 57.061 55.300 -0.257 0.000 1.103 24 M CB -1.578 30.917 32.600 -0.176 0.000 1.321 24 M HN 0.425 nan 8.290 nan 0.000 0.405 25 W N 0.788 121.948 121.300 -0.233 0.000 2.331 25 W HA -0.225 4.435 4.660 -0.000 0.000 0.291 25 W C 2.299 178.778 176.519 -0.067 0.000 1.214 25 W CA 2.120 59.385 57.345 -0.135 0.000 1.228 25 W CB -0.479 28.920 29.460 -0.103 0.000 1.135 25 W HN 0.413 nan 8.180 nan 0.000 0.537 26 H N -1.091 117.979 119.070 -0.000 0.000 2.268 26 H HA -0.042 4.514 4.556 0.000 0.000 0.304 26 H C 2.442 177.540 175.328 -0.382 0.000 1.064 26 H CA 1.273 57.233 56.048 -0.147 0.000 1.316 26 H CB -0.247 29.493 29.762 -0.037 0.000 1.386 26 H HN -0.031 nan 8.280 nan 0.000 0.496 27 R N 0.597 120.892 120.500 -0.340 0.000 2.115 27 R HA -0.197 4.143 4.340 0.000 0.000 0.239 27 R C 2.509 178.146 176.300 -1.105 0.000 1.133 27 R CA 2.003 57.625 56.100 -0.797 0.000 0.935 27 R CB -0.303 29.290 30.300 -1.178 0.000 0.853 27 R HN 0.332 nan 8.270 nan 0.000 0.433 28 M N 0.526 119.495 119.600 -1.052 0.000 2.195 28 M HA -0.280 4.200 4.480 0.000 0.000 0.260 28 M C 2.249 178.302 176.300 -0.412 0.000 1.066 28 M CA 1.718 56.542 55.300 -0.794 0.000 1.089 28 M CB -0.375 31.942 32.600 -0.473 0.000 1.377 28 M HN 0.264 nan 8.290 nan 0.000 0.411 29 Q N 0.060 119.619 119.800 -0.401 0.000 2.135 29 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 29 Q C 1.752 177.655 176.000 -0.163 0.000 0.981 29 Q CA 1.516 57.153 55.803 -0.277 0.000 0.856 29 Q CB -0.121 28.405 28.738 -0.353 0.000 0.902 29 Q HN 0.630 nan 8.270 nan 0.000 0.425 30 E N -0.712 119.377 120.200 -0.185 0.000 2.122 30 E HA -0.120 4.230 4.350 0.000 0.000 0.190 30 E C 1.666 178.322 176.600 0.094 0.000 0.977 30 E CA 0.373 56.745 56.400 -0.047 0.000 0.820 30 E CB 0.049 29.724 29.700 -0.042 0.000 0.770 30 E HN 0.387 nan 8.360 nan 0.000 0.462 31 W N 1.493 122.656 121.300 -0.229 0.000 2.358 31 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 31 W C 2.046 178.526 176.519 -0.065 0.000 1.208 31 W CA 0.671 57.851 57.345 -0.275 0.000 1.274 31 W CB -0.789 28.203 29.460 -0.780 0.000 1.138 31 W HN 0.027 nan 8.180 nan 0.000 0.515 32 R N 0.014 120.634 120.500 0.199 0.000 2.249 32 R HA -0.125 4.215 4.340 0.000 0.000 0.230 32 R C 1.396 177.806 176.300 0.183 0.000 1.121 32 R CA 1.170 57.395 56.100 0.208 0.000 0.997 32 R CB -0.360 30.038 30.300 0.163 0.000 0.867 32 R HN 0.130 nan 8.270 nan 0.000 0.465 33 N N 0.388 119.165 118.700 0.128 0.000 2.280 33 N HA 0.011 4.751 4.740 0.000 0.000 0.192 33 N C -0.193 175.378 175.510 0.102 0.000 1.109 33 N CA 0.371 53.480 53.050 0.098 0.000 0.855 33 N CB 0.487 39.007 38.487 0.055 0.000 0.974 33 N HN 0.351 nan 8.380 nan 0.000 0.482 34 E N 1.241 121.518 120.200 0.129 0.000 2.322 34 E HA 0.246 4.596 4.350 0.000 0.000 0.257 34 E C -1.860 174.809 176.600 0.116 0.000 1.155 34 E CA -1.511 54.953 56.400 0.107 0.000 0.936 34 E CB 0.397 30.152 29.700 0.092 0.000 1.130 34 E HN 0.106 nan 8.360 nan 0.000 0.465 35 P HA 0.069 nan 4.420 nan 0.000 0.307 35 P C -0.086 177.269 177.300 0.092 0.000 1.306 35 P CA -0.103 63.043 63.100 0.076 0.000 0.742 35 P CB 0.463 32.188 31.700 0.042 0.000 1.349 36 A N -0.400 122.459 122.820 0.066 0.000 1.898 36 A HA 0.067 4.387 4.320 0.000 0.000 0.216 36 A C 1.010 178.627 177.584 0.055 0.000 1.181 36 A CA 1.404 53.478 52.037 0.063 0.000 0.620 36 A CB -0.787 18.233 19.000 0.032 0.000 0.819 36 A HN 0.329 nan 8.150 nan 0.000 0.442 37 V N 0.315 120.250 119.914 0.035 0.000 2.443 37 V HA 0.459 4.579 4.120 0.000 0.000 0.293 37 V C -1.070 175.053 176.094 0.048 0.000 1.021 37 V CA -0.481 61.845 62.300 0.043 0.000 0.848 37 V CB 1.494 33.330 31.823 0.022 0.000 0.998 37 V HN 0.055 nan 8.190 nan 0.000 0.424 38 V N 5.809 125.753 119.914 0.049 0.000 2.407 38 V HA 0.474 4.594 4.120 0.000 0.000 0.291 38 V C 0.285 176.422 176.094 0.072 0.000 1.018 38 V CA -0.742 61.586 62.300 0.047 0.000 0.842 38 V CB 1.927 33.749 31.823 -0.001 0.000 0.996 38 V HN 0.904 nan 8.190 nan 0.000 0.426 39 R N 6.110 126.695 120.500 0.141 0.000 2.491 39 R HA 0.476 4.816 4.340 0.000 0.000 0.283 39 R C -0.477 175.853 176.300 0.049 0.000 1.072 39 R CA -0.106 56.071 56.100 0.129 0.000 1.048 39 R CB 0.498 30.918 30.300 0.200 0.000 0.983 39 R HN 0.779 nan 8.270 nan 0.000 0.450 40 I N 0.631 121.207 120.570 0.011 0.000 2.509 40 I HA 0.306 4.476 4.170 0.000 0.000 0.293 40 I C 0.459 176.587 176.117 0.017 0.000 1.020 40 I CA -0.910 60.396 61.300 0.010 0.000 1.088 40 I CB 2.311 40.304 38.000 -0.013 0.000 1.267 40 I HN 0.693 nan 8.210 nan 0.000 0.430 41 E N 2.881 123.100 120.200 0.032 0.000 2.085 41 E HA -0.078 4.272 4.350 0.000 0.000 0.194 41 E C 0.105 176.738 176.600 0.055 0.000 0.994 41 E CA 1.288 57.713 56.400 0.042 0.000 0.801 41 E CB 0.335 30.061 29.700 0.043 0.000 0.743 41 E HN 0.472 nan 8.360 nan 0.000 0.453 42 R N -0.007 120.516 120.500 0.039 0.000 2.744 42 R HA 0.367 4.707 4.340 0.000 0.000 0.279 42 R C -2.687 173.593 176.300 -0.034 0.000 0.977 42 R CA -2.416 53.696 56.100 0.020 0.000 0.906 42 R CB 1.174 31.497 30.300 0.039 0.000 1.197 42 R HN -0.096 nan 8.270 nan 0.000 0.463 43 P HA 0.145 nan 4.420 nan 0.000 0.271 43 P C 0.380 177.654 177.300 -0.045 0.000 1.220 43 P CA 0.033 63.050 63.100 -0.138 0.000 0.768 43 P CB 0.670 32.133 31.700 -0.395 0.000 0.848 44 T N 2.174 116.753 114.554 0.042 0.000 2.867 44 T HA -0.063 4.287 4.350 0.000 0.000 0.268 44 T C 0.705 175.390 174.700 -0.024 0.000 1.057 44 T CA 1.216 63.367 62.100 0.084 0.000 1.136 44 T CB -0.170 68.817 68.868 0.199 0.000 0.874 44 T HN 0.354 nan 8.240 nan 0.000 0.466 45 R N 1.209 121.578 120.500 -0.218 0.000 2.664 45 R HA 0.382 4.722 4.340 0.000 0.000 0.281 45 R C 0.919 176.969 176.300 -0.416 0.000 1.383 45 R CA -0.225 55.597 56.100 -0.463 0.000 1.563 45 R CB 0.264 29.990 30.300 -0.957 0.000 1.131 45 R HN 0.198 nan 8.270 nan 0.000 0.599 46 L N 1.898 122.999 121.223 -0.203 0.000 2.051 46 L HA -0.307 4.033 4.340 0.000 0.000 0.214 46 L C 1.931 178.679 176.870 -0.203 0.000 1.076 46 L CA 2.142 56.881 54.840 -0.169 0.000 0.758 46 L CB -0.138 41.944 42.059 0.038 0.000 0.890 46 L HN 0.652 nan 8.230 nan 0.000 0.433 47 D N -0.973 119.344 120.400 -0.139 0.000 2.097 47 D HA -0.271 4.369 4.640 0.000 0.000 0.195 47 D C 2.099 178.242 176.300 -0.261 0.000 0.989 47 D CA 0.882 54.773 54.000 -0.181 0.000 0.827 47 D CB -0.504 40.278 40.800 -0.029 0.000 0.966 47 D HN 0.173 nan 8.370 nan 0.000 0.456 48 R N 1.207 121.485 120.500 -0.370 0.000 2.097 48 R HA -0.082 4.258 4.340 0.000 0.000 0.236 48 R C 2.525 178.582 176.300 -0.405 0.000 1.135 48 R CA 1.775 57.580 56.100 -0.491 0.000 0.934 48 R CB -1.273 28.442 30.300 -0.974 0.000 0.846 48 R HN 0.358 nan 8.270 nan 0.000 0.431 49 A N 1.246 123.792 122.820 -0.457 0.000 1.849 49 A HA -0.222 4.098 4.320 0.000 0.000 0.217 49 A C 2.296 179.881 177.584 0.002 0.000 1.202 49 A CA 1.989 53.929 52.037 -0.162 0.000 0.629 49 A CB -0.609 18.183 19.000 -0.346 0.000 0.834 49 A HN 0.377 nan 8.150 nan 0.000 0.447 50 R N -0.746 119.737 120.500 -0.029 0.000 2.117 50 R HA -0.130 4.210 4.340 0.000 0.000 0.243 50 R C 2.585 178.854 176.300 -0.051 0.000 1.143 50 R CA 1.500 57.604 56.100 0.006 0.000 0.968 50 R CB -0.539 29.667 30.300 -0.156 0.000 0.863 50 R HN 0.549 nan 8.270 nan 0.000 0.444 51 S N 0.671 116.308 115.700 -0.104 0.000 2.399 51 S HA -0.007 4.463 4.470 0.000 0.000 0.231 51 S C 1.781 176.365 174.600 -0.027 0.000 1.022 51 S CA 0.799 58.952 58.200 -0.077 0.000 0.983 51 S CB 0.032 63.174 63.200 -0.098 0.000 0.803 51 S HN 0.239 nan 8.310 nan 0.000 0.480 52 L N -0.269 120.953 121.223 -0.003 0.000 2.492 52 L HA 0.253 4.593 4.340 0.000 0.000 0.223 52 L C 1.820 178.737 176.870 0.078 0.000 1.132 52 L CA 0.775 55.644 54.840 0.048 0.000 0.850 52 L CB -0.157 41.956 42.059 0.090 0.000 0.966 52 L HN 0.596 nan 8.230 nan 0.000 0.454 53 G N -1.547 107.300 108.800 0.078 0.000 2.273 53 G HA2 -0.269 3.691 3.960 0.000 0.000 0.162 53 G HA3 -0.269 3.691 3.960 0.000 0.000 0.162 53 G C 0.041 174.987 174.900 0.076 0.000 1.006 53 G CA -0.494 44.655 45.100 0.082 0.000 0.704 53 G HN 0.160 nan 8.290 nan 0.000 0.487 54 Y N 2.266 122.552 120.300 -0.023 0.000 2.597 54 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 54 Y C 0.314 176.186 175.900 -0.047 0.000 1.216 54 Y CA 0.628 58.708 58.100 -0.034 0.000 1.463 54 Y CB 0.538 38.983 38.460 -0.025 0.000 1.303 54 Y HN 0.092 nan 8.280 nan 0.000 0.576 55 K N 4.296 124.173 120.400 -0.871 0.000 2.501 55 K HA 0.577 4.897 4.320 0.000 0.000 0.252 55 K C -1.318 174.741 176.600 -0.900 0.000 0.934 55 K CA -0.864 55.026 56.287 -0.661 0.000 0.797 55 K CB 1.854 34.161 32.500 -0.321 0.000 1.270 55 K HN 0.719 nan 8.250 nan 0.000 0.431 56 A N 3.769 126.271 122.820 -0.530 0.000 2.899 56 A HA 0.120 4.440 4.320 0.000 0.000 0.287 56 A C -0.182 177.272 177.584 -0.217 0.000 1.715 56 A CA 0.591 52.455 52.037 -0.288 0.000 1.393 56 A CB -0.441 18.528 19.000 -0.051 0.000 1.070 56 A HN 0.650 nan 8.150 nan 0.000 0.587 57 K N 1.067 121.309 120.400 -0.264 0.000 2.533 57 K HA 0.355 4.675 4.320 0.000 0.000 0.272 57 K C -0.711 175.759 176.600 -0.216 0.000 0.985 57 K CA -0.704 55.463 56.287 -0.201 0.000 0.876 57 K CB 1.267 33.647 32.500 -0.200 0.000 1.452 57 K HN 0.652 nan 8.250 nan 0.000 0.439 58 Q N 0.221 119.884 119.800 -0.228 0.000 2.332 58 Q HA 0.259 4.599 4.340 0.000 0.000 0.263 58 Q C 0.529 176.238 176.000 -0.485 0.000 0.979 58 Q CA 0.972 56.557 55.803 -0.363 0.000 0.885 58 Q CB 0.904 29.379 28.738 -0.438 0.000 1.218 58 Q HN 0.940 nan 8.270 nan 0.000 0.405 59 G N 2.278 110.799 108.800 -0.464 0.000 2.175 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 59 G C 0.029 174.795 174.900 -0.222 0.000 0.982 59 G CA -0.414 44.487 45.100 -0.330 0.000 0.641 59 G HN 0.550 nan 8.290 nan 0.000 0.527 60 I N 0.783 121.222 120.570 -0.218 0.000 2.378 60 I HA 0.607 4.777 4.170 0.000 0.000 0.291 60 I C -0.220 175.816 176.117 -0.136 0.000 0.992 60 I CA -1.005 60.184 61.300 -0.185 0.000 1.154 60 I CB 1.413 39.265 38.000 -0.247 0.000 1.315 60 I HN -0.058 nan 8.210 nan 0.000 0.448 61 I N 6.656 127.140 120.570 -0.143 0.000 2.689 61 I HA 0.518 4.688 4.170 0.000 0.000 0.299 61 I C -0.435 175.597 176.117 -0.142 0.000 1.059 61 I CA -0.667 60.528 61.300 -0.175 0.000 1.055 61 I CB 2.251 40.036 38.000 -0.360 0.000 1.243 61 I HN 0.111 nan 8.210 nan 0.000 0.425 62 V N 5.194 125.040 119.914 -0.113 0.000 2.876 62 V HA 0.794 4.914 4.120 0.000 0.000 0.312 62 V C -0.903 175.116 176.094 -0.125 0.000 1.085 62 V CA -0.711 61.531 62.300 -0.098 0.000 0.945 62 V CB 2.403 34.202 31.823 -0.040 0.000 1.017 62 V HN 0.443 nan 8.190 nan 0.000 0.428 63 V N 3.114 122.952 119.914 -0.128 0.000 2.969 63 V HA 0.529 4.649 4.120 0.000 0.000 0.304 63 V C -0.514 175.518 176.094 -0.104 0.000 1.192 63 V CA -0.856 61.405 62.300 -0.064 0.000 0.962 63 V CB 2.231 34.087 31.823 0.055 0.000 1.045 63 V HN 0.900 nan 8.190 nan 0.000 0.428 64 R N 2.294 122.722 120.500 -0.119 0.000 2.312 64 R HA 0.787 5.127 4.340 0.000 0.000 0.311 64 R C -1.558 174.704 176.300 -0.062 0.000 1.004 64 R CA -0.272 55.718 56.100 -0.183 0.000 0.902 64 R CB 1.635 31.696 30.300 -0.399 0.000 1.073 64 R HN 0.568 nan 8.270 nan 0.000 0.457 65 V N 3.438 123.355 119.914 0.004 0.000 2.555 65 V HA 0.585 4.705 4.120 0.000 0.000 0.302 65 V C -0.248 175.916 176.094 0.117 0.000 1.038 65 V CA -0.875 61.462 62.300 0.062 0.000 0.887 65 V CB 1.609 33.453 31.823 0.034 0.000 0.991 65 V HN 0.943 nan 8.190 nan 0.000 0.434 66 A N 6.221 129.099 122.820 0.096 0.000 2.292 66 A HA 0.894 5.214 4.320 0.000 0.000 0.319 66 A C -0.780 176.774 177.584 -0.050 0.000 1.206 66 A CA -0.446 51.567 52.037 -0.040 0.000 0.835 66 A CB 0.534 19.594 19.000 0.100 0.000 1.164 66 A HN 0.609 nan 8.150 nan 0.000 0.505 67 I N 2.796 123.295 120.570 -0.119 0.000 2.647 67 I HA 0.388 4.558 4.170 0.000 0.000 0.295 67 I C 0.146 176.177 176.117 -0.142 0.000 1.078 67 I CA -0.789 60.457 61.300 -0.089 0.000 1.048 67 I CB 1.806 39.781 38.000 -0.043 0.000 1.239 67 I HN 0.936 nan 8.210 nan 0.000 0.421 68 R N 4.784 125.202 120.500 -0.137 0.000 2.643 68 R HA 0.303 4.643 4.340 0.000 0.000 0.270 68 R C -0.673 175.562 176.300 -0.108 0.000 1.061 68 R CA -0.140 55.861 56.100 -0.167 0.000 1.107 68 R CB 0.642 30.858 30.300 -0.139 0.000 0.999 68 R HN 0.545 nan 8.270 nan 0.000 0.460 69 K N 0.628 120.966 120.400 -0.104 0.000 2.098 69 K HA 0.548 4.868 4.320 0.000 0.000 0.244 69 K C 0.101 176.679 176.600 -0.037 0.000 1.014 69 K CA 0.285 56.542 56.287 -0.051 0.000 0.917 69 K CB 0.753 33.231 32.500 -0.037 0.000 1.072 69 K HN 0.941 nan 8.250 nan 0.000 0.477 70 G N 0.097 108.888 108.800 -0.016 0.000 2.566 70 G HA2 -0.195 3.765 3.960 0.000 0.000 0.599 70 G HA3 -0.195 3.765 3.960 0.000 0.000 0.599 70 G C -0.262 174.634 174.900 -0.007 0.000 1.292 70 G CA -0.385 44.708 45.100 -0.010 0.000 0.922 70 G HN 0.709 nan 8.290 nan 0.000 0.514 71 S N -0.990 114.708 115.700 -0.004 0.000 2.633 71 S HA 0.653 5.123 4.470 0.000 0.000 0.257 71 S C 1.121 175.719 174.600 -0.004 0.000 1.265 71 S CA 0.839 59.038 58.200 -0.000 0.000 0.980 71 S CB 1.130 64.332 63.200 0.003 0.000 1.017 71 S HN 2.398 nan 8.310 nan 0.000 0.577 72 S N -0.231 115.469 115.700 0.000 0.000 2.537 72 S HA 0.203 4.673 4.470 0.000 0.000 0.286 72 S C -0.131 174.468 174.600 -0.002 0.000 1.299 72 S CA -0.500 57.700 58.200 -0.000 0.000 1.067 72 S CB -0.289 62.914 63.200 0.006 0.000 0.864 72 S HN 0.570 nan 8.310 nan 0.000 0.494 73 R N 3.244 123.740 120.500 -0.006 0.000 2.608 73 R HA 0.304 4.644 4.340 0.000 0.000 0.277 73 R C 0.218 176.516 176.300 -0.003 0.000 1.341 73 R CA 0.060 56.155 56.100 -0.009 0.000 1.199 73 R CB -0.116 30.175 30.300 -0.015 0.000 1.156 73 R HN 0.569 nan 8.270 nan 0.000 0.558 74 R N 0.914 121.415 120.500 0.002 0.000 2.589 74 R HA 0.403 4.743 4.340 0.000 0.000 0.293 74 R C -0.694 175.610 176.300 0.006 0.000 0.963 74 R CA -0.467 55.638 56.100 0.009 0.000 0.905 74 R CB 1.381 31.693 30.300 0.020 0.000 1.144 74 R HN 0.346 nan 8.270 nan 0.000 0.459 75 T N 3.629 118.187 114.554 0.007 0.000 2.856 75 T HA 0.193 4.543 4.350 0.000 0.000 0.292 75 T C 0.180 174.882 174.700 0.002 0.000 0.980 75 T CA -0.315 61.781 62.100 -0.005 0.000 1.091 75 T CB 0.809 69.673 68.868 -0.007 0.000 0.936 75 T HN 0.470 nan 8.240 nan 0.000 0.503 76 R N 2.024 122.498 120.500 -0.042 0.000 2.641 76 R HA 0.297 4.637 4.340 0.000 0.000 0.269 76 R C 0.033 176.266 176.300 -0.113 0.000 1.074 76 R CA -0.656 55.397 56.100 -0.078 0.000 1.133 76 R CB 0.221 30.380 30.300 -0.235 0.000 1.029 76 R HN 0.631 nan 8.270 nan 0.000 0.488 77 F N 2.153 122.101 119.950 -0.002 0.000 2.602 77 F HA 0.122 4.649 4.527 0.000 0.000 0.367 77 F C 0.093 175.892 175.800 -0.002 0.000 1.126 77 F CA -0.456 57.542 58.000 -0.002 0.000 1.321 77 F CB 0.380 39.378 39.000 -0.002 0.000 1.094 77 F HN 0.483 nan 8.300 nan 0.000 0.594 78 N N 1.795 120.541 118.700 0.078 0.000 2.203 78 N HA 0.177 4.917 4.740 0.000 0.000 0.207 78 N C -0.699 174.870 175.510 0.098 0.000 1.130 78 N CA -0.063 52.994 53.050 0.013 0.000 0.861 78 N CB 0.290 38.777 38.487 0.000 0.000 1.005 78 N HN 0.509 nan 8.380 nan 0.000 0.507 79 K N -1.206 119.330 120.400 0.227 0.000 2.466 79 K HA 0.439 4.759 4.320 0.000 0.000 0.277 79 K C -0.158 176.572 176.600 0.217 0.000 1.039 79 K CA -0.993 55.398 56.287 0.174 0.000 0.904 79 K CB 0.634 33.193 32.500 0.099 0.000 1.506 79 K HN -0.055 nan 8.250 nan 0.000 0.441 80 G N 1.047 109.907 108.800 0.100 0.000 2.321 80 G HA2 0.193 4.153 3.960 0.000 0.000 0.237 80 G HA3 0.193 4.153 3.960 0.000 0.000 0.237 80 G C -0.367 174.485 174.900 -0.080 0.000 1.282 80 G CA 0.408 45.523 45.100 0.025 0.000 0.886 80 G HN 0.233 nan 8.290 nan 0.000 0.528 81 R N -0.170 120.190 120.500 -0.233 0.000 2.626 81 R HA 0.328 4.668 4.340 0.000 0.000 0.274 81 R C 0.152 176.275 176.300 -0.294 0.000 1.031 81 R CA -0.883 55.012 56.100 -0.342 0.000 0.898 81 R CB 1.345 31.214 30.300 -0.719 0.000 1.222 81 R HN 0.822 nan 8.270 nan 0.000 0.455 82 R N 1.041 121.423 120.500 -0.198 0.000 2.531 82 R HA 0.258 4.598 4.340 0.000 0.000 0.273 82 R C 0.668 176.869 176.300 -0.165 0.000 1.070 82 R CA 0.186 56.200 56.100 -0.142 0.000 1.112 82 R CB 0.834 31.080 30.300 -0.090 0.000 1.049 82 R HN 0.803 nan 8.270 nan 0.000 0.508 83 S N 1.335 116.964 115.700 -0.119 0.000 2.393 83 S HA -0.278 4.192 4.470 0.000 0.000 0.234 83 S C 1.667 176.214 174.600 -0.089 0.000 1.064 83 S CA 1.345 59.486 58.200 -0.098 0.000 1.088 83 S CB -0.354 62.815 63.200 -0.051 0.000 0.939 83 S HN 0.695 nan 8.310 nan 0.000 0.448 84 K N 1.031 121.387 120.400 -0.073 0.000 2.218 84 K HA -0.021 4.299 4.320 0.000 0.000 0.205 84 K C 1.306 177.867 176.600 -0.065 0.000 1.046 84 K CA 0.945 57.199 56.287 -0.055 0.000 0.933 84 K CB -0.170 32.303 32.500 -0.046 0.000 0.728 84 K HN 0.383 nan 8.250 nan 0.000 0.454 85 R N -0.721 119.713 120.500 -0.110 0.000 2.468 85 R HA 0.224 4.564 4.340 0.000 0.000 0.280 85 R C 1.383 177.577 176.300 -0.177 0.000 0.963 85 R CA -0.035 55.996 56.100 -0.116 0.000 1.083 85 R CB 0.067 30.294 30.300 -0.121 0.000 1.200 85 R HN 0.191 nan 8.270 nan 0.000 0.541 86 M N 0.635 120.115 119.600 -0.200 0.000 2.561 86 M HA 0.170 4.650 4.480 0.000 0.000 0.238 86 M C 0.191 176.578 176.300 0.144 0.000 1.131 86 M CA 0.179 55.360 55.300 -0.198 0.000 1.046 86 M CB -0.053 32.423 32.600 -0.208 0.000 1.532 86 M HN 0.016 nan 8.290 nan 0.000 0.497 87 M N -1.137 118.503 119.600 0.067 0.000 2.252 87 M HA 0.051 4.531 4.480 0.000 0.000 0.321 87 M C 0.539 176.901 176.300 0.103 0.000 1.070 87 M CA 0.239 55.585 55.300 0.077 0.000 1.143 87 M CB 0.266 32.887 32.600 0.036 0.000 1.498 87 M HN -0.120 nan 8.290 nan 0.000 0.445 88 V N -0.350 119.609 119.914 0.075 0.000 4.060 88 V HA -0.034 4.086 4.120 0.000 0.000 0.170 88 V C 1.631 177.746 176.094 0.035 0.000 1.358 88 V CA 0.141 62.477 62.300 0.060 0.000 1.213 88 V CB -0.186 31.670 31.823 0.056 0.000 1.269 88 V HN 0.888 nan 8.190 nan 0.000 0.591 89 N N 1.373 120.091 118.700 0.030 0.000 2.069 89 N HA -0.149 4.591 4.740 0.000 0.000 0.191 89 N C 1.676 177.197 175.510 0.017 0.000 1.031 89 N CA 1.562 54.623 53.050 0.020 0.000 0.852 89 N CB -0.199 38.299 38.487 0.018 0.000 1.018 89 N HN 0.426 nan 8.380 nan 0.000 0.423 90 R N 0.191 120.702 120.500 0.019 0.000 2.310 90 R HA 0.267 4.607 4.340 0.000 0.000 0.202 90 R C 0.367 176.675 176.300 0.015 0.000 0.933 90 R CA -0.112 55.998 56.100 0.016 0.000 1.054 90 R CB 0.186 30.495 30.300 0.015 0.000 0.985 90 R HN 0.185 nan 8.270 nan 0.000 0.489 91 I N 1.942 122.522 120.570 0.017 0.000 2.556 91 I HA -0.010 4.160 4.170 0.000 0.000 0.284 91 I C 0.595 176.719 176.117 0.012 0.000 1.114 91 I CA 0.364 61.673 61.300 0.016 0.000 1.418 91 I CB 0.988 39.000 38.000 0.021 0.000 1.394 91 I HN 0.096 nan 8.210 nan 0.000 0.552 92 T N 3.971 118.532 114.554 0.010 0.000 2.907 92 T HA 0.533 4.883 4.350 0.000 0.000 0.292 92 T C -0.098 174.607 174.700 0.007 0.000 1.043 92 T CA -1.241 60.864 62.100 0.008 0.000 1.003 92 T CB 1.609 70.482 68.868 0.008 0.000 1.084 92 T HN 0.389 nan 8.240 nan 0.000 0.483 93 R N 1.431 121.934 120.500 0.005 0.000 2.679 93 R HA 0.269 4.609 4.340 0.000 0.000 0.269 93 R C 0.767 177.069 176.300 0.004 0.000 1.076 93 R CA -0.508 55.595 56.100 0.004 0.000 1.160 93 R CB 0.629 30.930 30.300 0.002 0.000 1.054 93 R HN 0.764 nan 8.270 nan 0.000 0.507 94 K N 0.824 121.227 120.400 0.005 0.000 2.426 94 K HA 0.012 4.332 4.320 0.000 0.000 0.193 94 K C 0.531 177.132 176.600 0.002 0.000 1.028 94 K CA 0.511 56.801 56.287 0.005 0.000 1.047 94 K CB 0.297 32.801 32.500 0.006 0.000 0.821 94 K HN 0.289 nan 8.250 nan 0.000 0.513 95 K N 2.681 123.081 120.400 -0.000 0.000 2.265 95 K HA 0.070 4.390 4.320 0.000 0.000 0.267 95 K C -0.575 176.016 176.600 -0.014 0.000 0.994 95 K CA -0.672 55.611 56.287 -0.007 0.000 0.860 95 K CB 0.754 33.251 32.500 -0.005 0.000 1.099 95 K HN 0.023 nan 8.250 nan 0.000 0.448 96 N N 4.552 123.240 118.700 -0.020 0.000 2.482 96 N HA -0.033 4.707 4.740 0.000 0.000 0.260 96 N C 1.157 176.635 175.510 -0.054 0.000 1.236 96 N CA 0.056 53.092 53.050 -0.023 0.000 0.938 96 N CB 0.564 39.044 38.487 -0.012 0.000 1.128 96 N HN 0.604 nan 8.380 nan 0.000 0.448 97 I N -0.028 120.516 120.570 -0.044 0.000 2.248 97 I HA -0.354 3.816 4.170 0.000 0.000 0.248 97 I C 2.608 178.591 176.117 -0.224 0.000 1.107 97 I CA 1.564 62.819 61.300 -0.074 0.000 1.373 97 I CB -0.306 37.695 38.000 0.002 0.000 1.055 97 I HN 0.696 nan 8.210 nan 0.000 0.418 98 Q N 1.099 120.695 119.800 -0.339 0.000 2.124 98 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 98 Q C 2.292 178.074 176.000 -0.362 0.000 0.977 98 Q CA 1.573 56.965 55.803 -0.686 0.000 0.850 98 Q CB -0.020 28.459 28.738 -0.433 0.000 0.901 98 Q HN 0.319 nan 8.270 nan 0.000 0.429 99 R N 0.010 120.391 120.500 -0.198 0.000 2.090 99 R HA 0.003 4.343 4.340 0.000 0.000 0.228 99 R C 2.103 178.331 176.300 -0.121 0.000 1.110 99 R CA 1.210 57.229 56.100 -0.135 0.000 0.973 99 R CB -0.110 30.141 30.300 -0.081 0.000 0.869 99 R HN 0.366 nan 8.270 nan 0.000 0.440 100 I N 0.150 120.655 120.570 -0.109 0.000 2.226 100 I HA -0.250 3.920 4.170 0.000 0.000 0.245 100 I C 2.383 178.452 176.117 -0.081 0.000 1.100 100 I CA 1.225 62.483 61.300 -0.071 0.000 1.374 100 I CB -0.444 37.523 38.000 -0.056 0.000 1.057 100 I HN 0.267 nan 8.210 nan 0.000 0.413 101 A N 0.802 123.542 122.820 -0.133 0.000 1.883 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 2.214 179.739 177.584 -0.098 0.000 1.186 101 A CA 1.854 53.823 52.037 -0.113 0.000 0.624 101 A CB -0.674 18.216 19.000 -0.184 0.000 0.822 101 A HN 0.462 nan 8.150 nan 0.000 0.444 102 E N -0.378 119.738 120.200 -0.139 0.000 2.085 102 E HA -0.236 4.114 4.350 0.000 0.000 0.194 102 E C 2.032 178.550 176.600 -0.136 0.000 0.994 102 E CA 1.442 57.763 56.400 -0.131 0.000 0.801 102 E CB -0.239 29.371 29.700 -0.151 0.000 0.743 102 E HN 0.745 nan 8.360 nan 0.000 0.453 103 E N 0.569 120.685 120.200 -0.140 0.000 2.072 103 E HA -0.154 4.196 4.350 0.000 0.000 0.191 103 E C 2.209 178.828 176.600 0.032 0.000 0.985 103 E CA 0.687 57.010 56.400 -0.128 0.000 0.801 103 E CB -0.011 29.682 29.700 -0.012 0.000 0.750 103 E HN 0.154 nan 8.360 nan 0.000 0.452 104 R N 0.332 120.849 120.500 0.029 0.000 2.081 104 R HA -0.111 4.229 4.340 0.000 0.000 0.235 104 R C 2.354 178.693 176.300 0.065 0.000 1.131 104 R CA 1.121 57.251 56.100 0.051 0.000 0.960 104 R CB -0.269 30.045 30.300 0.023 0.000 0.856 104 R HN 0.099 nan 8.270 nan 0.000 0.436 105 A N 1.514 124.374 122.820 0.067 0.000 1.877 105 A HA -0.211 4.109 4.320 0.000 0.000 0.216 105 A C 1.997 179.732 177.584 0.252 0.000 1.186 105 A CA 1.461 53.595 52.037 0.162 0.000 0.620 105 A CB -0.736 18.338 19.000 0.123 0.000 0.822 105 A HN 0.327 nan 8.150 nan 0.000 0.443 106 N N -0.011 118.773 118.700 0.140 0.000 2.104 106 N HA -0.192 4.548 4.740 0.000 0.000 0.190 106 N C 1.913 177.576 175.510 0.254 0.000 1.024 106 N CA 1.525 54.675 53.050 0.166 0.000 0.853 106 N CB -0.280 38.179 38.487 -0.047 0.000 1.008 106 N HN 0.515 nan 8.380 nan 0.000 0.424 107 R N 0.236 120.886 120.500 0.250 0.000 2.120 107 R HA -0.034 4.306 4.340 0.000 0.000 0.234 107 R C 1.889 178.217 176.300 0.047 0.000 1.123 107 R CA 0.896 57.112 56.100 0.194 0.000 0.975 107 R CB 0.033 30.429 30.300 0.161 0.000 0.866 107 R HN 0.142 nan 8.270 nan 0.000 0.446 108 K N 0.031 120.408 120.400 -0.037 0.000 2.148 108 K HA -0.067 4.253 4.320 0.000 0.000 0.204 108 K C 0.525 176.807 176.600 -0.530 0.000 1.050 108 K CA 1.071 57.160 56.287 -0.329 0.000 0.942 108 K CB 0.015 32.214 32.500 -0.503 0.000 0.724 108 K HN 0.130 nan 8.250 nan 0.000 0.446 109 F N 2.020 121.992 119.950 0.035 0.000 2.438 109 F HA 0.239 4.766 4.527 0.000 0.000 0.315 109 F C -1.493 174.334 175.800 0.045 0.000 1.258 109 F CA -2.406 55.611 58.000 0.029 0.000 1.180 109 F CB 1.027 40.035 39.000 0.014 0.000 1.412 109 F HN -0.100 nan 8.300 nan 0.000 0.544 110 P HA -0.289 nan 4.420 nan 0.000 0.218 110 P C 1.043 178.420 177.300 0.128 0.000 1.150 110 P CA 1.818 64.994 63.100 0.126 0.000 0.841 110 P CB 0.185 31.923 31.700 0.063 0.000 0.784 111 N N -0.436 118.339 118.700 0.126 0.000 2.446 111 N HA -0.021 4.719 4.740 0.000 0.000 0.179 111 N C 0.878 176.438 175.510 0.084 0.000 1.054 111 N CA 0.293 53.399 53.050 0.094 0.000 0.905 111 N CB -0.621 37.915 38.487 0.081 0.000 0.973 111 N HN 0.226 nan 8.380 nan 0.000 0.448 112 L N 0.680 121.968 121.223 0.109 0.000 2.416 112 L HA 0.426 4.766 4.340 0.000 0.000 0.262 112 L C 0.450 177.346 176.870 0.042 0.000 1.093 112 L CA -0.769 54.097 54.840 0.044 0.000 0.801 112 L CB 0.861 42.918 42.059 -0.003 0.000 1.191 112 L HN -0.092 nan 8.230 nan 0.000 0.459 113 R N 0.190 120.678 120.500 -0.019 0.000 2.670 113 R HA 0.520 4.860 4.340 0.000 0.000 0.289 113 R C -1.192 175.073 176.300 -0.059 0.000 0.965 113 R CA -0.901 55.187 56.100 -0.020 0.000 0.899 113 R CB 2.324 32.606 30.300 -0.030 0.000 1.173 113 R HN 0.270 nan 8.270 nan 0.000 0.456 114 V N 4.294 124.178 119.914 -0.050 0.000 2.555 114 V HA -0.015 4.105 4.120 0.000 0.000 0.286 114 V C 1.034 177.114 176.094 -0.023 0.000 1.044 114 V CA 0.060 62.325 62.300 -0.058 0.000 1.026 114 V CB 1.194 32.968 31.823 -0.083 0.000 0.981 114 V HN 0.666 nan 8.190 nan 0.000 0.480 115 L N 3.669 124.882 121.223 -0.018 0.000 2.362 115 L HA 0.413 4.753 4.340 0.000 0.000 0.204 115 L C 0.571 177.485 176.870 0.074 0.000 1.060 115 L CA 1.412 56.277 54.840 0.042 0.000 0.827 115 L CB 0.388 42.453 42.059 0.011 0.000 1.027 115 L HN 0.849 nan 8.230 nan 0.000 0.474 116 N N -1.086 117.636 118.700 0.037 0.000 3.465 116 N HA 0.189 4.929 4.740 0.000 0.000 0.244 116 N C -1.552 173.967 175.510 0.015 0.000 1.454 116 N CA 0.489 53.566 53.050 0.045 0.000 0.865 116 N CB 1.412 39.950 38.487 0.085 0.000 1.439 116 N HN 0.159 nan 8.380 nan 0.000 0.480 117 S N -0.439 115.278 115.700 0.027 0.000 2.588 117 S HA 0.810 5.280 4.470 0.000 0.000 0.269 117 S C -1.833 172.804 174.600 0.063 0.000 1.157 117 S CA -0.672 57.496 58.200 -0.054 0.000 0.824 117 S CB 1.725 64.860 63.200 -0.107 0.000 1.126 117 S HN 0.681 nan 8.310 nan 0.000 0.464 118 Y N -1.366 118.953 120.300 0.032 0.000 2.638 118 Y HA 0.829 5.379 4.550 0.000 0.000 0.335 118 Y C -0.323 175.607 175.900 0.050 0.000 1.155 118 Y CA -0.913 57.206 58.100 0.033 0.000 1.046 118 Y CB 0.887 39.304 38.460 -0.072 0.000 1.303 118 Y HN 0.857 nan 8.280 nan 0.000 0.460 119 S N 0.391 116.216 115.700 0.208 0.000 2.584 119 S HA 0.523 4.993 4.470 0.000 0.000 0.273 119 S C -0.080 174.528 174.600 0.013 0.000 1.311 119 S CA 0.038 58.196 58.200 -0.071 0.000 1.034 119 S CB 0.651 63.814 63.200 -0.062 0.000 0.939 119 S HN 1.393 nan 8.310 nan 0.000 0.513 120 V N 1.377 121.295 119.914 0.007 0.000 2.838 120 V HA 0.729 4.849 4.120 0.000 0.000 0.363 120 V C 0.720 177.162 176.094 0.580 0.000 1.324 120 V CA 0.088 62.501 62.300 0.189 0.000 1.220 120 V CB -0.870 31.037 31.823 0.140 0.000 1.328 120 V HN 1.438 nan 8.190 nan 0.000 0.595 121 G N 1.041 110.133 108.800 0.487 0.000 2.660 121 G HA2 0.096 4.056 3.960 0.000 0.000 0.247 121 G HA3 0.096 4.056 3.960 0.000 0.000 0.247 121 G C -0.593 174.612 174.900 0.509 0.000 1.328 121 G CA 0.103 45.501 45.100 0.497 0.000 0.884 121 G HN 1.662 nan 8.290 nan 0.000 0.531 122 E N -0.882 119.619 120.200 0.502 0.000 2.396 122 E HA 0.583 4.933 4.350 0.000 0.000 0.280 122 E C -0.771 176.078 176.600 0.415 0.000 1.065 122 E CA -0.252 56.410 56.400 0.437 0.000 0.831 122 E CB 1.470 31.281 29.700 0.185 0.000 1.272 122 E HN 0.798 nan 8.360 nan 0.000 0.443 123 D N 0.780 121.392 120.400 0.353 0.000 2.577 123 D HA 0.325 4.965 4.640 0.000 0.000 0.248 123 D C 1.318 177.719 176.300 0.168 0.000 1.181 123 D CA 0.046 54.222 54.000 0.293 0.000 1.083 123 D CB -0.531 40.495 40.800 0.377 0.000 1.198 123 D HN 0.533 nan 8.370 nan 0.000 0.626 124 G N -1.204 107.684 108.800 0.146 0.000 2.432 124 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 124 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 124 G C 1.286 176.214 174.900 0.047 0.000 1.135 124 G CA 1.161 46.315 45.100 0.090 0.000 0.767 124 G HN 0.616 nan 8.290 nan 0.000 0.550 125 R N -1.561 118.961 120.500 0.036 0.000 2.556 125 R HA 0.317 4.657 4.340 0.000 0.000 0.276 125 R C -0.025 176.164 176.300 -0.186 0.000 0.931 125 R CA -0.386 55.670 56.100 -0.073 0.000 1.061 125 R CB 0.157 30.388 30.300 -0.116 0.000 1.432 125 R HN 0.360 nan 8.270 nan 0.000 0.547 126 H N 0.778 119.682 119.070 -0.278 0.000 2.630 126 H HA 0.579 5.135 4.556 0.000 0.000 0.343 126 H C -0.938 174.065 175.328 -0.542 0.000 1.232 126 H CA -0.534 55.171 56.048 -0.572 0.000 1.294 126 H CB 1.510 30.492 29.762 -1.300 0.000 1.746 126 H HN -0.143 nan 8.280 nan 0.000 0.593 127 K N 0.915 121.050 120.400 -0.441 0.000 2.535 127 K HA 0.205 4.525 4.320 0.000 0.000 0.251 127 K C -1.574 174.880 176.600 -0.244 0.000 0.942 127 K CA -0.697 55.473 56.287 -0.195 0.000 0.798 127 K CB 2.167 34.679 32.500 0.020 0.000 1.267 127 K HN 0.438 nan 8.250 nan 0.000 0.434 128 W N 1.861 123.155 121.300 -0.010 0.000 2.702 128 W HA 0.344 5.004 4.660 -0.000 0.000 0.331 128 W C -0.241 176.104 176.519 -0.289 0.000 1.049 128 W CA -0.490 56.798 57.345 -0.095 0.000 1.230 128 W CB 1.863 31.209 29.460 -0.191 0.000 1.408 128 W HN 0.642 nan 8.180 nan 0.000 0.492 129 H N 0.212 119.305 119.070 0.037 0.000 2.851 129 H HA 0.271 4.827 4.556 0.000 0.000 0.372 129 H C -0.984 174.180 175.328 -0.273 0.000 1.158 129 H CA -0.694 55.283 56.048 -0.118 0.000 1.159 129 H CB 2.397 32.096 29.762 -0.106 0.000 1.757 129 H HN 0.212 nan 8.280 nan 0.000 0.546 130 E N 1.590 121.522 120.200 -0.448 0.000 2.156 130 E HA 0.422 4.772 4.350 0.000 0.000 0.279 130 E C -0.866 175.407 176.600 -0.544 0.000 0.965 130 E CA -0.713 55.352 56.400 -0.558 0.000 0.789 130 E CB 1.629 30.882 29.700 -0.745 0.000 1.098 130 E HN 0.206 nan 8.360 nan 0.000 0.397 131 V N 5.014 124.758 119.914 -0.284 0.000 2.472 131 V HA 0.364 4.484 4.120 0.000 0.000 0.290 131 V C 0.076 176.077 176.094 -0.155 0.000 1.037 131 V CA -0.673 61.508 62.300 -0.198 0.000 0.908 131 V CB 1.339 33.090 31.823 -0.120 0.000 0.985 131 V HN 0.601 nan 8.190 nan 0.000 0.454 132 I N 5.561 126.075 120.570 -0.094 0.000 2.321 132 I HA 0.426 4.596 4.170 0.000 0.000 0.291 132 I C -0.675 175.396 176.117 -0.078 0.000 0.998 132 I CA -0.157 61.119 61.300 -0.040 0.000 1.227 132 I CB 1.175 39.210 38.000 0.058 0.000 1.368 132 I HN 0.380 nan 8.210 nan 0.000 0.466 133 L N 7.215 128.356 121.223 -0.136 0.000 2.303 133 L HA 0.623 4.963 4.340 0.000 0.000 0.266 133 L C -0.534 176.237 176.870 -0.165 0.000 1.011 133 L CA -0.635 54.107 54.840 -0.163 0.000 0.818 133 L CB 1.735 43.643 42.059 -0.253 0.000 1.326 133 L HN 0.312 nan 8.230 nan 0.000 0.435 134 I N 0.486 120.962 120.570 -0.157 0.000 2.619 134 I HA 0.246 4.416 4.170 0.000 0.000 0.292 134 I C -0.943 175.093 176.117 -0.134 0.000 1.100 134 I CA -0.513 60.687 61.300 -0.168 0.000 1.043 134 I CB 1.889 39.758 38.000 -0.219 0.000 1.239 134 I HN 0.544 nan 8.210 nan 0.000 0.420 135 D N 8.278 128.610 120.400 -0.114 0.000 2.393 135 D HA 0.242 4.882 4.640 0.000 0.000 0.232 135 D C -1.593 174.678 176.300 -0.048 0.000 1.192 135 D CA -1.895 52.073 54.000 -0.052 0.000 0.882 135 D CB 1.534 42.326 40.800 -0.014 0.000 1.038 135 D HN 0.232 nan 8.370 nan 0.000 0.499 136 P HA -0.008 nan 4.420 nan 0.000 0.242 136 P C 0.101 177.384 177.300 -0.030 0.000 1.197 136 P CA 0.480 63.538 63.100 -0.070 0.000 0.765 136 P CB 0.671 32.330 31.700 -0.068 0.000 0.936 137 D N -2.287 118.113 120.400 0.002 0.000 2.417 137 D HA -0.010 4.630 4.640 0.000 0.000 0.207 137 D C 0.536 176.837 176.300 0.002 0.000 1.075 137 D CA 0.139 54.140 54.000 0.002 0.000 0.851 137 D CB -0.026 40.778 40.800 0.005 0.000 0.976 137 D HN 0.286 nan 8.370 nan 0.000 0.505 138 H N 2.878 121.919 119.070 -0.048 0.000 2.742 138 H HA 0.143 4.699 4.556 0.000 0.000 0.302 138 H C -2.170 173.128 175.328 -0.050 0.000 1.069 138 H CA -1.501 54.520 56.048 -0.046 0.000 1.446 138 H CB 1.242 30.973 29.762 -0.052 0.000 1.462 138 H HN -0.062 nan 8.280 nan 0.000 0.499 139 P HA 0.035 nan 4.420 nan 0.000 0.271 139 P C 0.365 177.763 177.300 0.163 0.000 1.244 139 P CA 1.302 64.390 63.100 -0.020 0.000 0.793 139 P CB 1.023 32.670 31.700 -0.089 0.000 0.984 140 A N -0.087 122.787 122.820 0.090 0.000 3.617 140 A HA -0.219 4.101 4.320 0.000 0.000 0.233 140 A C 1.405 179.000 177.584 0.018 0.000 0.775 140 A CA 1.212 53.298 52.037 0.083 0.000 1.591 140 A CB -2.727 16.375 19.000 0.170 0.000 1.021 140 A HN 0.450 nan 8.150 nan 0.000 0.691 141 I N -1.128 119.458 120.570 0.027 0.000 3.300 141 I HA 0.037 4.207 4.170 0.000 0.000 0.279 141 I C 2.107 178.189 176.117 -0.058 0.000 1.172 141 I CA 0.902 62.170 61.300 -0.053 0.000 1.431 141 I CB -0.141 37.814 38.000 -0.076 0.000 1.240 141 I HN 0.298 nan 8.210 nan 0.000 0.453 142 K N 0.527 120.911 120.400 -0.026 0.000 2.209 142 K HA -0.051 4.269 4.320 0.000 0.000 0.204 142 K C 1.641 178.227 176.600 -0.022 0.000 1.048 142 K CA 1.262 57.529 56.287 -0.032 0.000 0.940 142 K CB -0.024 32.463 32.500 -0.022 0.000 0.729 142 K HN 0.121 nan 8.250 nan 0.000 0.451 143 S N 0.553 116.245 115.700 -0.014 0.000 2.556 143 S HA -0.000 4.470 4.470 0.000 0.000 0.216 143 S C -0.048 174.546 174.600 -0.010 0.000 0.970 143 S CA -0.204 57.991 58.200 -0.008 0.000 0.912 143 S CB 0.133 63.331 63.200 -0.002 0.000 0.790 143 S HN 0.222 nan 8.310 nan 0.000 0.504 144 D N 2.039 122.424 120.400 -0.024 0.000 2.313 144 D HA 0.086 4.726 4.640 0.000 0.000 0.239 144 D C -0.034 176.262 176.300 -0.006 0.000 1.142 144 D CA -0.171 53.814 54.000 -0.024 0.000 0.847 144 D CB 0.792 41.561 40.800 -0.051 0.000 1.082 144 D HN -0.029 nan 8.370 nan 0.000 0.480 145 D N 2.706 123.114 120.400 0.013 0.000 2.392 145 D HA -0.102 4.538 4.640 0.000 0.000 0.228 145 D C 0.989 177.334 176.300 0.074 0.000 1.003 145 D CA 0.829 54.852 54.000 0.039 0.000 0.917 145 D CB 0.536 41.356 40.800 0.033 0.000 0.890 145 D HN 0.639 nan 8.370 nan 0.000 0.532 146 Q N -0.844 118.996 119.800 0.066 0.000 2.280 146 Q HA 0.225 4.565 4.340 0.000 0.000 0.228 146 Q C 1.704 177.816 176.000 0.187 0.000 0.857 146 Q CA 0.109 55.987 55.803 0.124 0.000 0.939 146 Q CB 1.183 29.965 28.738 0.073 0.000 1.114 146 Q HN 0.218 nan 8.270 nan 0.000 0.514 147 L N -0.199 121.025 121.223 0.002 0.000 2.948 147 L HA 0.105 4.445 4.340 0.000 0.000 0.259 147 L C 2.056 178.614 176.870 -0.520 0.000 1.136 147 L CA 0.351 55.017 54.840 -0.289 0.000 0.959 147 L CB 0.324 42.233 42.059 -0.250 0.000 1.370 147 L HN 0.094 nan 8.230 nan 0.000 0.552 148 S N 0.939 116.515 115.700 -0.205 0.000 2.440 148 S HA -0.227 4.243 4.470 0.000 0.000 0.240 148 S C 1.800 176.306 174.600 -0.158 0.000 1.014 148 S CA 1.248 59.352 58.200 -0.159 0.000 0.980 148 S CB -0.790 62.390 63.200 -0.033 0.000 0.775 148 S HN 0.677 nan 8.310 nan 0.000 0.499 149 W N 1.140 122.416 121.300 -0.040 0.000 2.350 149 W HA 0.024 4.684 4.660 0.000 0.000 0.289 149 W C 1.786 178.254 176.519 -0.086 0.000 1.215 149 W CA 0.364 57.686 57.345 -0.039 0.000 1.236 149 W CB -0.912 28.518 29.460 -0.050 0.000 1.130 149 W HN 0.348 nan 8.180 nan 0.000 0.541 150 I N 1.753 121.633 120.570 -1.150 0.000 3.176 150 I HA -0.181 3.989 4.170 0.000 0.000 0.275 150 I C 1.894 177.781 176.117 -0.383 0.000 1.298 150 I CA 0.877 61.517 61.300 -1.099 0.000 1.445 150 I CB -0.034 37.021 38.000 -1.575 0.000 1.075 150 I HN -0.159 nan 8.210 nan 0.000 0.482 151 S N 0.683 116.237 115.700 -0.242 0.000 2.489 151 S HA 0.105 4.575 4.470 0.000 0.000 0.228 151 S C 0.714 175.321 174.600 0.011 0.000 0.995 151 S CA -0.048 58.093 58.200 -0.097 0.000 0.934 151 S CB -0.120 63.031 63.200 -0.082 0.000 0.771 151 S HN 0.315 nan 8.310 nan 0.000 0.522 152 R N 1.620 122.171 120.500 0.085 0.000 2.679 152 R HA 0.093 4.433 4.340 0.000 0.000 0.268 152 R C 1.253 177.633 176.300 0.134 0.000 1.044 152 R CA 0.206 56.387 56.100 0.135 0.000 1.105 152 R CB -0.502 29.929 30.300 0.219 0.000 0.989 152 R HN 0.077 nan 8.270 nan 0.000 0.447 153 T N 2.415 117.021 114.554 0.087 0.000 2.803 153 T HA -0.130 4.220 4.350 0.000 0.000 0.269 153 T C 1.655 176.394 174.700 0.065 0.000 1.052 153 T CA 1.368 63.508 62.100 0.066 0.000 1.136 153 T CB -0.036 68.857 68.868 0.042 0.000 0.864 153 T HN 0.464 nan 8.240 nan 0.000 0.467 154 R N 0.199 120.732 120.500 0.054 0.000 2.293 154 R HA -0.042 4.298 4.340 0.000 0.000 0.219 154 R C 1.492 177.731 176.300 -0.102 0.000 1.091 154 R CA 0.768 56.853 56.100 -0.024 0.000 1.004 154 R CB -0.115 30.153 30.300 -0.053 0.000 0.865 154 R HN 0.464 nan 8.270 nan 0.000 0.469 155 H N 0.029 119.152 119.070 0.089 0.000 2.520 155 H HA 0.183 4.739 4.556 0.000 0.000 0.284 155 H C -0.087 175.291 175.328 0.082 0.000 1.037 155 H CA -0.116 55.995 56.048 0.106 0.000 1.168 155 H CB 0.337 30.185 29.762 0.143 0.000 1.497 155 H HN -0.006 nan 8.280 nan 0.000 0.547 156 R N 1.006 121.588 120.500 0.136 0.000 2.484 156 R HA 0.033 4.373 4.340 0.000 0.000 0.293 156 R C 0.533 176.923 176.300 0.151 0.000 1.023 156 R CA -0.056 56.118 56.100 0.123 0.000 1.037 156 R CB 0.461 30.812 30.300 0.085 0.000 0.951 156 R HN 0.256 nan 8.270 nan 0.000 0.418 157 L N 2.571 123.910 121.223 0.194 0.000 3.608 157 L HA -0.338 4.002 4.340 0.000 0.000 0.422 157 L C 1.438 178.437 176.870 0.214 0.000 1.260 157 L CA 0.393 55.416 54.840 0.306 0.000 0.889 157 L CB -1.376 40.932 42.059 0.415 0.000 1.821 157 L HN 0.779 nan 8.230 nan 0.000 0.884 158 R N -0.138 120.453 120.500 0.151 0.000 2.112 158 R HA -0.255 4.085 4.340 0.000 0.000 0.242 158 R C 2.142 178.455 176.300 0.022 0.000 1.137 158 R CA 2.240 58.423 56.100 0.138 0.000 0.944 158 R CB -0.974 29.459 30.300 0.221 0.000 0.857 158 R HN 0.747 nan 8.270 nan 0.000 0.435 159 T N -0.147 114.324 114.554 -0.137 0.000 2.699 159 T HA -0.166 4.184 4.350 0.000 0.000 0.268 159 T C 1.788 176.329 174.700 -0.265 0.000 1.036 159 T CA 1.473 63.404 62.100 -0.282 0.000 1.147 159 T CB -0.637 67.910 68.868 -0.536 0.000 0.862 159 T HN 0.225 nan 8.240 nan 0.000 0.446 160 F N 1.690 121.659 119.950 0.031 0.000 2.546 160 F HA 0.190 4.717 4.527 0.000 0.000 0.298 160 F C 2.566 178.376 175.800 0.017 0.000 1.120 160 F CA 0.352 58.363 58.000 0.020 0.000 1.456 160 F CB -0.305 38.707 39.000 0.019 0.000 1.088 160 F HN 0.032 nan 8.300 nan 0.000 0.572 161 R N -0.245 120.341 120.500 0.144 0.000 2.472 161 R HA 0.246 4.586 4.340 0.000 0.000 0.279 161 R C 1.307 177.637 176.300 0.050 0.000 0.953 161 R CA 0.462 56.617 56.100 0.093 0.000 1.088 161 R CB 0.517 30.865 30.300 0.080 0.000 1.197 161 R HN 0.245 nan 8.270 nan 0.000 0.536 162 G N 1.550 110.368 108.800 0.031 0.000 2.153 162 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 162 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 162 G C 0.563 175.474 174.900 0.019 0.000 0.994 162 G CA 0.077 45.185 45.100 0.013 0.000 0.698 162 G HN 0.311 nan 8.290 nan 0.000 0.521 163 L N 0.289 121.534 121.223 0.037 0.000 2.627 163 L HA 0.168 4.508 4.340 0.000 0.000 0.233 163 L C 1.730 178.644 176.870 0.073 0.000 1.144 163 L CA 0.422 55.300 54.840 0.063 0.000 0.892 163 L CB -0.275 41.847 42.059 0.104 0.000 1.039 163 L HN 0.270 nan 8.230 nan 0.000 0.442 164 T N -0.755 113.821 114.554 0.038 0.000 2.788 164 T HA 0.109 4.459 4.350 0.000 0.000 0.280 164 T C 1.456 176.167 174.700 0.018 0.000 0.984 164 T CA 0.310 62.427 62.100 0.030 0.000 0.972 164 T CB 1.483 70.343 68.868 -0.013 0.000 1.039 164 T HN 0.368 nan 8.240 nan 0.000 0.530 165 S N 1.661 117.372 115.700 0.019 0.000 2.398 165 S HA -0.196 4.274 4.470 0.000 0.000 0.220 165 S C 2.327 176.931 174.600 0.006 0.000 1.038 165 S CA 1.306 59.515 58.200 0.015 0.000 1.080 165 S CB -1.224 61.991 63.200 0.025 0.000 1.039 165 S HN 0.812 nan 8.310 nan 0.000 0.419 166 A N 1.926 124.745 122.820 -0.002 0.000 2.019 166 A HA 0.223 4.543 4.320 0.000 0.000 0.219 166 A C 2.330 179.906 177.584 -0.013 0.000 1.164 166 A CA 1.607 53.639 52.037 -0.010 0.000 0.644 166 A CB -1.755 17.226 19.000 -0.031 0.000 0.805 166 A HN 0.718 nan 8.150 nan 0.000 0.449 167 G N -0.247 108.544 108.800 -0.015 0.000 2.453 167 G HA2 -0.250 3.711 3.960 0.000 0.000 0.215 167 G HA3 -0.250 3.711 3.960 0.000 0.000 0.215 167 G C 1.756 176.655 174.900 -0.002 0.000 1.201 167 G CA 0.971 46.064 45.100 -0.011 0.000 0.784 167 G HN 0.547 nan 8.290 nan 0.000 0.545 168 R N -0.052 120.449 120.500 0.001 0.000 2.096 168 R HA 0.037 4.377 4.340 0.000 0.000 0.235 168 R C 2.872 179.172 176.300 0.001 0.000 1.127 168 R CA 1.139 57.240 56.100 0.001 0.000 0.968 168 R CB -0.185 30.115 30.300 -0.000 0.000 0.861 168 R HN 0.297 nan 8.270 nan 0.000 0.440 169 R N -0.423 120.078 120.500 0.002 0.000 2.073 169 R HA -0.102 4.238 4.340 0.000 0.000 0.229 169 R C 2.517 178.819 176.300 0.005 0.000 1.120 169 R CA 1.381 57.484 56.100 0.005 0.000 0.967 169 R CB -0.670 29.636 30.300 0.009 0.000 0.862 169 R HN 0.308 nan 8.270 nan 0.000 0.436 170 C N 1.102 120.403 119.300 0.002 0.000 2.437 170 C HA 0.046 4.506 4.460 0.000 0.000 0.283 170 C C 2.017 177.008 174.990 0.002 0.000 1.424 170 C CA 0.347 59.366 59.018 0.001 0.000 1.782 170 C CB -0.840 26.897 27.740 -0.005 0.000 1.833 170 C HN 0.312 nan 8.230 nan 0.000 0.532 171 R N 0.073 120.574 120.500 0.002 0.000 2.320 171 R HA 0.178 4.518 4.340 0.000 0.000 0.211 171 R C 1.657 177.959 176.300 0.003 0.000 0.931 171 R CA 0.694 56.795 56.100 0.003 0.000 1.071 171 R CB -0.247 30.055 30.300 0.003 0.000 1.025 171 R HN 0.670 nan 8.270 nan 0.000 0.495 172 G N 1.179 109.981 108.800 0.003 0.000 2.153 172 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 172 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 172 G C 0.499 175.400 174.900 0.001 0.000 0.994 172 G CA -0.017 45.085 45.100 0.003 0.000 0.698 172 G HN 0.331 nan 8.290 nan 0.000 0.521 173 L N -0.751 120.473 121.223 0.000 0.000 2.612 173 L HA 0.235 4.575 4.340 0.000 0.000 0.230 173 L C 2.763 179.631 176.870 -0.003 0.000 1.140 173 L CA 0.044 54.883 54.840 -0.002 0.000 0.896 173 L CB -0.206 41.851 42.059 -0.003 0.000 1.065 173 L HN 0.231 nan 8.230 nan 0.000 0.447 174 R N 0.623 121.122 120.500 -0.001 0.000 2.082 174 R HA -0.066 4.274 4.340 0.000 0.000 0.234 174 R C 1.251 177.550 176.300 -0.002 0.000 1.136 174 R CA 1.151 57.251 56.100 -0.001 0.000 0.935 174 R CB -0.557 29.744 30.300 0.003 0.000 0.842 174 R HN 0.364 nan 8.270 nan 0.000 0.430 175 G N -0.045 108.755 108.800 -0.001 0.000 2.432 175 G HA2 0.014 3.974 3.960 0.000 0.000 0.257 175 G HA3 0.014 3.974 3.960 0.000 0.000 0.257 175 G C 0.014 174.912 174.900 -0.003 0.000 1.238 175 G CA -0.386 44.714 45.100 -0.001 0.000 0.838 175 G HN 0.335 nan 8.290 nan 0.000 0.547 176 Q N 1.033 120.831 119.800 -0.004 0.000 2.319 176 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 176 Q C 1.496 177.494 176.000 -0.004 0.000 0.884 176 Q CA 0.311 56.111 55.803 -0.005 0.000 0.938 176 Q CB 1.014 29.748 28.738 -0.006 0.000 1.098 176 Q HN 0.642 nan 8.270 nan 0.000 0.517 177 G N 0.744 109.543 108.800 -0.003 0.000 3.341 177 G HA2 0.145 4.105 3.960 0.000 0.000 0.177 177 G HA3 0.145 4.105 3.960 0.000 0.000 0.177 177 G C -0.709 174.190 174.900 -0.001 0.000 1.236 177 G CA -0.559 44.540 45.100 -0.002 0.000 0.888 177 G HN -0.036 nan 8.290 nan 0.000 0.644 178 K N 0.525 120.925 120.400 -0.001 0.000 2.550 178 K HA 0.267 4.587 4.320 0.000 0.000 0.280 178 K C 1.152 177.753 176.600 0.000 0.000 0.987 178 K CA 1.353 57.640 56.287 -0.000 0.000 1.048 178 K CB -0.042 32.458 32.500 0.000 0.000 0.879 178 K HN 1.172 nan 8.250 nan 0.000 0.491 179 G N 1.788 110.588 108.800 0.001 0.000 2.234 179 G HA2 -0.295 3.665 3.960 0.000 0.000 0.235 179 G HA3 -0.295 3.665 3.960 0.000 0.000 0.235 179 G C 0.367 175.267 174.900 0.001 0.000 0.997 179 G CA 0.433 45.534 45.100 0.001 0.000 0.623 179 G HN 0.771 nan 8.290 nan 0.000 0.514 180 S N 0.268 115.968 115.700 0.000 0.000 2.573 180 S HA 0.465 4.935 4.470 0.000 0.000 0.244 180 S C 1.192 175.791 174.600 -0.001 0.000 0.984 180 S CA 0.786 58.986 58.200 -0.000 0.000 1.001 180 S CB 0.719 63.918 63.200 -0.001 0.000 0.788 180 S HN 0.369 nan 8.310 nan 0.000 0.456 181 E N 2.496 122.696 120.200 -0.001 0.000 2.110 181 E HA -0.029 4.321 4.350 0.000 0.000 0.193 181 E C 1.561 178.160 176.600 -0.001 0.000 0.988 181 E CA 1.026 57.425 56.400 -0.001 0.000 0.804 181 E CB -0.016 29.683 29.700 -0.001 0.000 0.745 181 E HN 0.469 nan 8.360 nan 0.000 0.458 182 K N -0.058 120.342 120.400 -0.000 0.000 2.358 182 K HA 0.183 4.503 4.320 0.000 0.000 0.197 182 K C 1.311 177.911 176.600 0.000 0.000 1.025 182 K CA 0.113 56.400 56.287 0.000 0.000 1.104 182 K CB 1.018 33.518 32.500 0.000 0.000 0.855 182 K HN 0.034 nan 8.250 nan 0.000 0.531 183 V N 0.738 120.653 119.914 0.000 0.000 2.484 183 V HA 0.039 4.159 4.120 0.000 0.000 0.236 183 V C 1.099 177.193 176.094 -0.001 0.000 1.062 183 V CA 0.415 62.715 62.300 0.000 0.000 1.081 183 V CB 0.074 31.897 31.823 0.000 0.000 0.751 183 V HN 0.196 nan 8.190 nan 0.000 0.484 184 R N 1.863 122.362 120.500 -0.002 0.000 2.490 184 R HA 0.185 4.525 4.340 0.000 0.000 0.278 184 R C -1.699 174.600 176.300 -0.003 0.000 1.069 184 R CA -1.126 54.972 56.100 -0.003 0.000 1.080 184 R CB 1.246 31.543 30.300 -0.004 0.000 1.030 184 R HN 0.169 nan 8.270 nan 0.000 0.491 185 P HA 0.030 nan 4.420 nan 0.000 0.235 185 P C -0.722 176.576 177.300 -0.003 0.000 1.177 185 P CA 0.451 63.548 63.100 -0.004 0.000 0.785 185 P CB 0.531 32.228 31.700 -0.005 0.000 0.885 186 S N -1.979 113.720 115.700 -0.001 0.000 2.547 186 S HA 0.336 4.806 4.470 0.000 0.000 0.270 186 S C 0.547 175.148 174.600 0.001 0.000 1.150 186 S CA -0.815 57.386 58.200 0.000 0.000 0.850 186 S CB 0.657 63.858 63.200 0.001 0.000 1.118 186 S HN -0.153 nan 8.310 nan 0.000 0.461 187 L N 1.136 122.361 121.223 0.003 0.000 2.027 187 L HA 0.061 4.401 4.340 0.000 0.000 0.206 187 L C 2.988 179.860 176.870 0.003 0.000 1.074 187 L CA 1.436 56.278 54.840 0.003 0.000 0.745 187 L CB -0.435 41.627 42.059 0.005 0.000 0.898 187 L HN 0.849 nan 8.230 nan 0.000 0.433 188 R N -0.136 120.367 120.500 0.004 0.000 2.083 188 R HA -0.181 4.159 4.340 0.000 0.000 0.237 188 R C 2.310 178.611 176.300 0.002 0.000 1.137 188 R CA 1.673 57.775 56.100 0.004 0.000 0.951 188 R CB -0.378 29.925 30.300 0.005 0.000 0.851 188 R HN 0.211 nan 8.270 nan 0.000 0.434 189 V N 1.671 121.586 119.914 0.001 0.000 2.594 189 V HA -0.149 3.971 4.120 0.000 0.000 0.253 189 V C 0.800 176.894 176.094 -0.000 0.000 1.069 189 V CA 1.727 64.027 62.300 0.000 0.000 1.082 189 V CB -0.371 31.452 31.823 -0.001 0.000 0.680 189 V HN 0.405 nan 8.190 nan 0.000 0.469 190 N N 0.305 119.005 118.700 0.000 0.000 2.313 190 N HA 0.155 4.895 4.740 0.000 0.000 0.207 190 N C 1.343 176.853 175.510 0.000 0.000 1.141 190 N CA 0.875 53.925 53.050 0.000 0.000 0.830 190 N CB 0.565 39.052 38.487 0.000 0.000 1.008 190 N HN 0.643 nan 8.380 nan 0.000 0.481 191 G N 1.044 109.845 108.800 0.000 0.000 2.155 191 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 191 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 191 G C 0.414 175.314 174.900 0.001 0.000 0.983 191 G CA 0.436 45.536 45.100 0.000 0.000 0.676 191 G HN 0.846 nan 8.290 nan 0.000 0.528 192 A N -1.693 121.128 122.820 0.002 0.000 2.839 192 A HA -0.063 4.257 4.320 0.000 0.000 0.290 192 A C 0.887 178.472 177.584 0.002 0.000 1.436 192 A CA 2.106 54.145 52.037 0.002 0.000 0.731 192 A CB -1.758 17.243 19.000 0.003 0.000 1.068 192 A HN 1.236 nan 8.150 nan 0.000 0.457 193 K N -0.841 119.560 120.400 0.001 0.000 2.478 193 K HA 0.542 4.862 4.320 0.000 0.000 0.205 193 K C 0.508 177.109 176.600 0.001 0.000 1.033 193 K CA 0.666 56.953 56.287 0.001 0.000 1.091 193 K CB 0.948 33.448 32.500 0.000 0.000 0.844 193 K HN 1.102 nan 8.250 nan 0.000 0.507 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.003 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486