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 1d7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAMNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLNGDSG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.708 174.600 0.180 0.000 1.055 2 S CA 0.000 58.306 58.200 0.176 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 A N 2.323 125.299 122.820 0.260 0.000 2.406 3 A HA 0.817 5.138 4.320 0.001 0.000 0.243 3 A C 0.508 178.193 177.584 0.169 0.000 1.082 3 A CA 0.087 52.262 52.037 0.230 0.000 0.786 3 A CB 0.114 19.336 19.000 0.370 0.000 1.029 3 A HN 1.495 nan 8.150 nan 0.000 0.495 4 S N 0.230 116.042 115.700 0.188 0.000 2.638 4 S HA 0.542 5.013 4.470 0.001 0.000 0.274 4 S C -0.947 173.813 174.600 0.266 0.000 1.157 4 S CA -0.904 57.405 58.200 0.182 0.000 0.826 4 S CB 0.927 64.207 63.200 0.134 0.000 1.139 4 S HN 0.729 nan 8.310 nan 0.000 0.474 5 Q N 0.539 120.466 119.800 0.212 0.000 2.314 5 Q HA 0.607 4.947 4.340 0.001 0.000 0.258 5 Q C -0.960 175.207 176.000 0.278 0.000 0.954 5 Q CA -0.163 55.757 55.803 0.194 0.000 0.890 5 Q CB 0.606 29.414 28.738 0.117 0.000 1.210 5 Q HN 0.642 nan 8.270 nan 0.000 0.410 6 F N -1.995 118.029 119.950 0.124 0.000 2.686 6 F HA 0.620 5.148 4.527 0.001 0.000 0.311 6 F C -1.112 174.764 175.800 0.127 0.000 1.128 6 F CA -1.000 57.061 58.000 0.101 0.000 0.946 6 F CB 1.398 40.444 39.000 0.077 0.000 1.336 6 F HN 0.170 nan 8.300 nan 0.000 0.457 7 T N 1.377 116.049 114.554 0.197 0.000 2.807 7 T HA 0.208 4.558 4.350 0.001 0.000 0.279 7 T C -1.351 173.471 174.700 0.203 0.000 0.993 7 T CA -0.499 61.648 62.100 0.078 0.000 0.970 7 T CB 1.223 70.125 68.868 0.057 0.000 0.950 7 T HN 0.737 nan 8.240 nan 0.000 0.441 8 D N 4.392 124.886 120.400 0.157 0.000 2.358 8 D HA 0.070 4.711 4.640 0.001 0.000 0.258 8 D C -1.303 175.025 176.300 0.046 0.000 1.223 8 D CA -1.759 52.338 54.000 0.161 0.000 0.886 8 D CB 1.525 42.414 40.800 0.148 0.000 1.120 8 D HN 0.180 nan 8.370 nan 0.000 0.482 9 P HA -0.035 nan 4.420 nan 0.000 0.233 9 P C 0.885 178.169 177.300 -0.027 0.000 1.167 9 P CA 0.545 63.648 63.100 0.005 0.000 0.770 9 P CB 0.523 32.221 31.700 -0.003 0.000 0.837 10 T N -1.083 113.437 114.554 -0.057 0.000 3.042 10 T HA -0.013 4.338 4.350 0.001 0.000 0.245 10 T C 1.784 176.415 174.700 -0.115 0.000 1.029 10 T CA 1.713 63.766 62.100 -0.078 0.000 1.120 10 T CB -0.435 68.379 68.868 -0.090 0.000 0.917 10 T HN 0.271 nan 8.240 nan 0.000 0.467 11 T N -1.028 113.412 114.554 -0.189 0.000 3.051 11 T HA 0.369 4.720 4.350 0.001 0.000 0.255 11 T C 1.994 176.616 174.700 -0.130 0.000 1.085 11 T CA 0.978 62.887 62.100 -0.318 0.000 1.109 11 T CB -0.169 68.185 68.868 -0.856 0.000 0.921 11 T HN 0.471 nan 8.240 nan 0.000 0.488 12 G N 1.278 110.044 108.800 -0.057 0.000 2.189 12 G HA2 -0.224 3.737 3.960 0.001 0.000 0.267 12 G HA3 -0.224 3.737 3.960 0.001 0.000 0.267 12 G C -0.089 174.842 174.900 0.052 0.000 0.975 12 G CA 0.007 45.124 45.100 0.029 0.000 0.644 12 G HN 0.505 nan 8.290 nan 0.000 0.537 13 F N 1.576 121.252 119.950 -0.458 0.000 2.572 13 F HA 0.328 4.855 4.527 0.001 0.000 0.370 13 F C 1.267 176.615 175.800 -0.752 0.000 1.103 13 F CA -0.528 56.880 58.000 -0.987 0.000 1.286 13 F CB 0.452 38.621 39.000 -1.386 0.000 1.105 13 F HN 0.196 nan 8.300 nan 0.000 0.583 14 Q N 3.660 123.185 119.800 -0.458 0.000 2.331 14 Q HA 0.435 4.776 4.340 0.001 0.000 0.257 14 Q C -1.164 174.522 176.000 -0.524 0.000 0.957 14 Q CA -0.244 55.361 55.803 -0.330 0.000 0.923 14 Q CB 1.239 29.933 28.738 -0.074 0.000 1.212 14 Q HN 0.411 nan 8.270 nan 0.000 0.443 15 F N -0.104 119.545 119.950 -0.502 0.000 2.594 15 F HA 0.465 4.993 4.527 0.001 0.000 0.335 15 F C 0.471 176.071 175.800 -0.334 0.000 1.058 15 F CA -0.812 56.903 58.000 -0.475 0.000 0.981 15 F CB 1.937 40.471 39.000 -0.777 0.000 1.289 15 F HN 0.168 nan 8.300 nan 0.000 0.490 16 T N 0.728 115.431 114.554 0.248 0.000 2.792 16 T HA 0.719 5.069 4.350 0.001 0.000 0.280 16 T C -0.035 174.995 174.700 0.550 0.000 0.990 16 T CA -0.488 61.822 62.100 0.349 0.000 0.960 16 T CB 1.192 70.252 68.868 0.320 0.000 0.939 16 T HN 0.990 nan 8.240 nan 0.000 0.439 17 G N 2.209 111.344 108.800 0.558 0.000 2.356 17 G HA2 0.562 4.522 3.960 0.001 0.000 0.281 17 G HA3 0.562 4.522 3.960 0.001 0.000 0.281 17 G C -1.910 173.049 174.900 0.097 0.000 1.246 17 G CA -0.417 44.955 45.100 0.453 0.000 0.889 17 G HN 0.952 nan 8.290 nan 0.000 0.486 18 I N -3.127 117.329 120.570 -0.191 0.000 3.102 18 I HA 0.847 5.018 4.170 0.001 0.000 0.310 18 I C -0.894 175.046 176.117 -0.296 0.000 1.246 18 I CA -0.988 60.133 61.300 -0.297 0.000 0.979 18 I CB 2.272 39.991 38.000 -0.468 0.000 1.267 18 I HN 0.424 nan 8.210 nan 0.000 0.451 19 T N 1.728 116.114 114.554 -0.280 0.000 2.791 19 T HA 0.284 4.634 4.350 0.001 0.000 0.288 19 T C -0.930 173.647 174.700 -0.206 0.000 0.999 19 T CA -0.076 61.857 62.100 -0.279 0.000 0.952 19 T CB 0.771 69.457 68.868 -0.303 0.000 0.938 19 T HN 0.790 nan 8.240 nan 0.000 0.444 20 D N 4.866 125.130 120.400 -0.226 0.000 2.358 20 D HA 0.137 4.778 4.640 0.001 0.000 0.258 20 D C -1.019 175.147 176.300 -0.224 0.000 1.223 20 D CA -1.870 51.999 54.000 -0.219 0.000 0.886 20 D CB 1.150 41.682 40.800 -0.446 0.000 1.120 20 D HN 0.135 nan 8.370 nan 0.000 0.482 21 P HA -0.093 nan 4.420 nan 0.000 0.231 21 P C 1.266 178.427 177.300 -0.233 0.000 1.168 21 P CA 0.216 63.212 63.100 -0.173 0.000 0.779 21 P CB 0.366 31.994 31.700 -0.120 0.000 0.844 22 V N 0.256 119.985 119.914 -0.309 0.000 2.323 22 V HA -0.165 3.955 4.120 0.001 0.000 0.244 22 V C 1.874 177.538 176.094 -0.718 0.000 1.041 22 V CA 2.028 64.021 62.300 -0.512 0.000 1.025 22 V CB -1.584 29.864 31.823 -0.625 0.000 0.656 22 V HN 0.218 nan 8.190 nan 0.000 0.451 23 H N -1.187 117.632 119.070 -0.419 0.000 2.652 23 H HA 0.224 4.780 4.556 0.001 0.000 0.274 23 H C 0.091 175.213 175.328 -0.344 0.000 1.021 23 H CA -0.098 55.644 56.048 -0.510 0.000 1.187 23 H CB 0.262 29.396 29.762 -1.048 0.000 1.505 23 H HN 0.265 nan 8.280 nan 0.000 0.530 24 D N 0.887 121.140 120.400 -0.245 0.000 2.708 24 D HA -0.144 4.497 4.640 0.001 0.000 0.236 24 D C -0.700 175.454 176.300 -0.243 0.000 1.146 24 D CA 0.438 54.311 54.000 -0.212 0.000 0.662 24 D CB -1.189 39.525 40.800 -0.143 0.000 1.059 24 D HN 0.170 nan 8.370 nan 0.000 0.428 25 V N 0.882 120.594 119.914 -0.336 0.000 2.407 25 V HA 0.273 4.394 4.120 0.001 0.000 0.278 25 V C 0.901 176.625 176.094 -0.616 0.000 1.037 25 V CA -0.199 61.803 62.300 -0.497 0.000 0.900 25 V CB 2.024 33.510 31.823 -0.562 0.000 0.983 25 V HN 0.034 nan 8.190 nan 0.000 0.459 26 T N 5.252 119.429 114.554 -0.628 0.000 2.799 26 T HA 0.569 4.920 4.350 0.001 0.000 0.286 26 T C -0.881 173.412 174.700 -0.678 0.000 0.973 26 T CA -0.002 61.758 62.100 -0.568 0.000 1.035 26 T CB 0.367 68.938 68.868 -0.494 0.000 0.932 26 T HN 0.448 nan 8.240 nan 0.000 0.469 27 Y N 1.026 121.181 120.300 -0.241 0.000 2.328 27 Y HA 0.620 5.170 4.550 0.001 0.000 0.336 27 Y C 0.677 176.512 175.900 -0.108 0.000 0.960 27 Y CA -0.922 57.106 58.100 -0.119 0.000 1.134 27 Y CB 1.922 40.476 38.460 0.156 0.000 1.166 27 Y HN 0.821 nan 8.280 nan 0.000 0.464 28 G N 2.639 111.238 108.800 -0.335 0.000 2.591 28 G HA2 0.734 4.694 3.960 0.001 0.000 0.306 28 G HA3 0.734 4.694 3.960 0.001 0.000 0.306 28 G C -1.898 172.575 174.900 -0.712 0.000 1.334 28 G CA -0.680 44.238 45.100 -0.303 0.000 0.981 28 G HN 0.351 nan 8.290 nan 0.000 0.491 29 F N 0.354 120.497 119.950 0.322 0.000 2.578 29 F HA 0.707 5.235 4.527 0.001 0.000 0.311 29 F C -0.220 175.817 175.800 0.395 0.000 1.094 29 F CA -1.049 57.147 58.000 0.326 0.000 0.923 29 F CB 2.753 41.932 39.000 0.299 0.000 1.230 29 F HN 0.438 nan 8.300 nan 0.000 0.450 30 V N 3.763 123.901 119.914 0.372 0.000 2.851 30 V HA 0.647 4.768 4.120 0.001 0.000 0.307 30 V C -1.787 174.421 176.094 0.189 0.000 1.129 30 V CA -0.756 61.739 62.300 0.325 0.000 0.932 30 V CB 1.922 33.858 31.823 0.189 0.000 1.024 30 V HN 0.580 nan 8.190 nan 0.000 0.426 31 F N 6.121 126.186 119.950 0.191 0.000 2.556 31 F HA 0.773 5.301 4.527 0.001 0.000 0.327 31 F C -2.065 173.672 175.800 -0.105 0.000 1.059 31 F CA -2.396 55.624 58.000 0.034 0.000 0.953 31 F CB 1.815 40.663 39.000 -0.254 0.000 1.227 31 F HN 0.333 nan 8.300 nan 0.000 0.478 32 P HA 0.164 nan 4.420 nan 0.000 0.272 32 P C -2.663 174.660 177.300 0.038 0.000 1.240 32 P CA -1.319 61.501 63.100 -0.467 0.000 0.791 32 P CB -0.193 31.127 31.700 -0.634 0.000 0.978 33 P HA 0.019 nan 4.420 nan 0.000 0.265 33 P C -0.057 177.190 177.300 -0.089 0.000 1.187 33 P CA 0.462 63.557 63.100 -0.008 0.000 0.766 33 P CB 0.125 31.803 31.700 -0.037 0.000 0.820 34 L N 1.548 122.597 121.223 -0.290 0.000 2.506 34 L HA 0.139 4.480 4.340 0.001 0.000 0.281 34 L C 1.077 177.853 176.870 -0.156 0.000 1.228 34 L CA -0.003 54.641 54.840 -0.327 0.000 0.850 34 L CB -0.107 41.695 42.059 -0.428 0.000 1.110 34 L HN 0.404 nan 8.230 nan 0.000 0.496 35 A N 1.172 123.923 122.820 -0.115 0.000 2.279 35 A HA 0.489 4.810 4.320 0.001 0.000 0.303 35 A C 0.856 178.398 177.584 -0.069 0.000 1.108 35 A CA 0.085 52.078 52.037 -0.074 0.000 0.830 35 A CB 0.835 19.804 19.000 -0.053 0.000 1.106 35 A HN 0.866 nan 8.150 nan 0.000 0.493 36 T N -1.890 112.633 114.554 -0.052 0.000 3.039 36 T HA 0.205 4.556 4.350 0.001 0.000 0.250 36 T C 0.551 175.229 174.700 -0.036 0.000 1.052 36 T CA 0.840 62.913 62.100 -0.045 0.000 1.125 36 T CB -0.333 68.513 68.868 -0.037 0.000 0.908 36 T HN 0.929 nan 8.240 nan 0.000 0.473 37 S N 0.118 115.799 115.700 -0.032 0.000 2.538 37 S HA 0.755 5.225 4.470 0.001 0.000 0.288 37 S C 0.310 174.894 174.600 -0.026 0.000 1.108 37 S CA -0.469 57.715 58.200 -0.026 0.000 0.971 37 S CB 1.601 64.789 63.200 -0.021 0.000 1.041 37 S HN 1.249 nan 8.310 nan 0.000 0.483 38 G N 1.157 109.943 108.800 -0.023 0.000 2.627 38 G HA2 0.374 4.334 3.960 0.001 0.000 0.214 38 G HA3 0.374 4.334 3.960 0.001 0.000 0.214 38 G C -0.058 174.828 174.900 -0.023 0.000 1.331 38 G CA -0.412 44.675 45.100 -0.020 0.000 0.891 38 G HN 1.763 nan 8.290 nan 0.000 0.539 39 A N -0.292 122.517 122.820 -0.018 0.000 2.351 39 A HA 0.628 4.949 4.320 0.001 0.000 0.257 39 A C 0.773 178.346 177.584 -0.020 0.000 1.087 39 A CA 0.255 52.281 52.037 -0.019 0.000 0.798 39 A CB 0.362 19.355 19.000 -0.012 0.000 1.033 39 A HN 0.797 nan 8.150 nan 0.000 0.488 40 Q N 0.727 120.514 119.800 -0.022 0.000 2.454 40 Q HA 0.153 4.494 4.340 0.001 0.000 0.247 40 Q C 0.732 176.738 176.000 0.011 0.000 1.028 40 Q CA 0.138 55.934 55.803 -0.012 0.000 0.910 40 Q CB 0.617 29.348 28.738 -0.012 0.000 1.276 40 Q HN 0.794 nan 8.270 nan 0.000 0.489 41 S N 0.056 115.770 115.700 0.024 0.000 2.563 41 S HA 0.029 4.499 4.470 0.001 0.000 0.284 41 S C 0.766 175.414 174.600 0.081 0.000 1.331 41 S CA 0.304 58.525 58.200 0.036 0.000 1.047 41 S CB 0.279 63.479 63.200 0.001 0.000 0.859 41 S HN 0.642 nan 8.310 nan 0.000 0.514 42 T N 0.664 115.271 114.554 0.088 0.000 3.145 42 T HA 0.270 4.621 4.350 0.001 0.000 0.255 42 T C 0.253 175.065 174.700 0.188 0.000 1.039 42 T CA -0.312 61.867 62.100 0.132 0.000 0.928 42 T CB -0.453 68.479 68.868 0.106 0.000 1.029 42 T HN 0.790 nan 8.240 nan 0.000 0.554 43 E N 0.939 121.233 120.200 0.158 0.000 2.299 43 E HA 0.695 5.046 4.350 0.001 0.000 0.260 43 E C -0.798 175.916 176.600 0.190 0.000 0.944 43 E CA -1.336 55.139 56.400 0.126 0.000 0.815 43 E CB 1.543 31.297 29.700 0.089 0.000 1.252 43 E HN 0.357 nan 8.360 nan 0.000 0.418 44 F N -1.390 118.588 119.950 0.047 0.000 2.745 44 F HA 0.645 5.172 4.527 0.001 0.000 0.316 44 F C -1.592 174.240 175.800 0.052 0.000 1.155 44 F CA -1.373 56.560 58.000 -0.112 0.000 0.937 44 F CB 0.962 39.483 39.000 -0.799 0.000 1.361 44 F HN 0.331 nan 8.300 nan 0.000 0.472 45 I N 0.960 121.674 120.570 0.240 0.000 2.530 45 I HA 0.767 4.937 4.170 0.001 0.000 0.297 45 I C 0.089 176.133 176.117 -0.122 0.000 1.011 45 I CA -0.768 60.490 61.300 -0.071 0.000 1.107 45 I CB 1.916 39.854 38.000 -0.103 0.000 1.285 45 I HN 0.975 nan 8.210 nan 0.000 0.436 46 G N 3.829 112.074 108.800 -0.925 0.000 2.733 46 G HA2 0.755 4.716 3.960 0.001 0.000 0.288 46 G HA3 0.755 4.716 3.960 0.001 0.000 0.288 46 G C -1.742 172.402 174.900 -1.260 0.000 1.373 46 G CA -0.426 43.990 45.100 -1.140 0.000 0.895 46 G HN 0.661 nan 8.290 nan 0.000 0.479 47 E N -1.521 118.108 120.200 -0.952 0.000 2.356 47 E HA 0.630 4.981 4.350 0.001 0.000 0.275 47 E C -1.817 174.597 176.600 -0.309 0.000 0.904 47 E CA -0.943 55.094 56.400 -0.604 0.000 0.757 47 E CB 2.520 31.765 29.700 -0.759 0.000 1.232 47 E HN 0.334 nan 8.360 nan 0.000 0.442 48 V N 2.293 122.170 119.914 -0.062 0.000 2.483 48 V HA 0.355 4.476 4.120 0.001 0.000 0.297 48 V C -0.784 175.157 176.094 -0.254 0.000 1.027 48 V CA -0.797 61.421 62.300 -0.137 0.000 0.855 48 V CB 1.705 33.608 31.823 0.133 0.000 0.995 48 V HN 0.635 nan 8.190 nan 0.000 0.424 49 V N 4.268 123.934 119.914 -0.413 0.000 2.313 49 V HA 0.828 4.948 4.120 0.001 0.000 0.278 49 V C 0.288 176.108 176.094 -0.456 0.000 1.017 49 V CA -0.387 61.698 62.300 -0.359 0.000 0.823 49 V CB 1.243 32.893 31.823 -0.288 0.000 1.010 49 V HN 0.956 nan 8.190 nan 0.000 0.443 50 A N 6.984 129.431 122.820 -0.621 0.000 2.371 50 A HA 0.968 5.288 4.320 0.001 0.000 0.311 50 A C -2.969 174.326 177.584 -0.482 0.000 1.068 50 A CA -2.055 49.571 52.037 -0.684 0.000 0.744 50 A CB 1.818 20.073 19.000 -1.241 0.000 1.239 50 A HN 0.569 nan 8.150 nan 0.000 0.435 51 P HA 0.093 nan 4.420 nan 0.000 0.267 51 P C 1.124 178.301 177.300 -0.203 0.000 1.200 51 P CA -0.127 62.676 63.100 -0.494 0.000 0.772 51 P CB 0.297 31.796 31.700 -0.336 0.000 0.855 52 I N 0.031 120.540 120.570 -0.102 0.000 2.700 52 I HA -0.178 3.992 4.170 0.001 0.000 0.261 52 I C 1.675 177.872 176.117 0.132 0.000 1.219 52 I CA 1.441 62.827 61.300 0.144 0.000 1.463 52 I CB -0.946 37.114 38.000 0.101 0.000 1.092 52 I HN 0.174 nan 8.210 nan 0.000 0.452 53 A N 0.939 123.793 122.820 0.058 0.000 2.121 53 A HA -0.000 4.320 4.320 0.001 0.000 0.218 53 A C 1.538 179.180 177.584 0.096 0.000 1.154 53 A CA 0.790 52.874 52.037 0.079 0.000 0.679 53 A CB -0.675 18.375 19.000 0.084 0.000 0.795 53 A HN 0.509 nan 8.150 nan 0.000 0.458 54 S N 1.226 117.010 115.700 0.140 0.000 2.429 54 S HA 0.171 4.642 4.470 0.001 0.000 0.292 54 S C 0.849 175.527 174.600 0.131 0.000 1.183 54 S CA -0.372 57.850 58.200 0.036 0.000 1.088 54 S CB 0.799 64.070 63.200 0.118 0.000 1.018 54 S HN 0.340 nan 8.310 nan 0.000 0.511 55 K N 2.061 122.358 120.400 -0.173 0.000 2.211 55 K HA 0.094 4.414 4.320 0.001 0.000 0.201 55 K C 0.610 177.230 176.600 0.034 0.000 1.052 55 K CA 0.627 56.871 56.287 -0.071 0.000 0.973 55 K CB 0.223 32.639 32.500 -0.141 0.000 0.766 55 K HN 0.886 nan 8.250 nan 0.000 0.466 56 W N -0.222 120.971 121.300 -0.178 0.000 3.213 56 W HA 0.519 5.180 4.660 0.001 0.000 0.318 56 W C -1.524 175.008 176.519 0.022 0.000 1.248 56 W CA -0.921 56.391 57.345 -0.056 0.000 1.187 56 W CB 0.696 29.973 29.460 -0.304 0.000 1.403 56 W HN -0.391 nan 8.180 nan 0.000 0.556 57 I N 2.299 123.219 120.570 0.583 0.000 2.545 57 I HA 0.616 4.786 4.170 0.001 0.000 0.292 57 I C 0.312 176.843 176.117 0.691 0.000 1.040 57 I CA -0.539 61.075 61.300 0.523 0.000 1.068 57 I CB 1.460 39.785 38.000 0.542 0.000 1.251 57 I HN 0.669 nan 8.210 nan 0.000 0.424 58 G N 5.836 115.042 108.800 0.675 0.000 2.481 58 G HA2 0.813 4.773 3.960 0.001 0.000 0.315 58 G HA3 0.813 4.773 3.960 0.001 0.000 0.315 58 G C -1.154 174.050 174.900 0.507 0.000 1.231 58 G CA -0.455 44.996 45.100 0.585 0.000 0.968 58 G HN 0.422 nan 8.290 nan 0.000 0.482 59 I N 1.091 121.920 120.570 0.431 0.000 2.418 59 I HA 0.486 4.656 4.170 0.001 0.000 0.287 59 I C 0.233 176.486 176.117 0.227 0.000 1.008 59 I CA -0.867 60.675 61.300 0.402 0.000 1.104 59 I CB 2.265 40.618 38.000 0.589 0.000 1.264 59 I HN 0.542 nan 8.210 nan 0.000 0.438 60 A N 7.097 129.987 122.820 0.116 0.000 2.280 60 A HA 0.537 4.858 4.320 0.001 0.000 0.320 60 A C 0.663 178.244 177.584 -0.006 0.000 1.366 60 A CA -0.413 51.615 52.037 -0.014 0.000 0.938 60 A CB 0.240 19.190 19.000 -0.083 0.000 1.157 60 A HN 0.887 nan 8.150 nan 0.000 0.536 61 L N 2.346 123.573 121.223 0.006 0.000 2.478 61 L HA 0.028 4.369 4.340 0.001 0.000 0.223 61 L C 2.068 179.068 176.870 0.216 0.000 1.140 61 L CA 1.136 56.057 54.840 0.135 0.000 0.842 61 L CB 0.128 42.368 42.059 0.302 0.000 0.953 61 L HN 0.796 nan 8.230 nan 0.000 0.452 62 G N -1.529 107.348 108.800 0.128 0.000 3.233 62 G HA2 0.318 4.279 3.960 0.001 0.000 0.234 62 G HA3 0.318 4.279 3.960 0.001 0.000 0.234 62 G C 1.194 176.141 174.900 0.078 0.000 1.137 62 G CA 0.402 45.640 45.100 0.230 0.000 0.763 62 G HN 0.381 nan 8.290 nan 0.000 0.549 63 G N -1.372 107.437 108.800 0.014 0.000 2.148 63 G HA2 0.203 4.164 3.960 0.001 0.000 0.254 63 G HA3 0.203 4.164 3.960 0.001 0.000 0.254 63 G C 0.284 175.236 174.900 0.086 0.000 0.981 63 G CA 0.467 45.586 45.100 0.032 0.000 0.670 63 G HN 1.597 nan 8.290 nan 0.000 0.528 64 A N -1.423 121.393 122.820 -0.007 0.000 2.594 64 A HA 0.851 5.171 4.320 0.001 0.000 0.291 64 A C 0.726 178.224 177.584 -0.144 0.000 1.105 64 A CA 0.450 52.474 52.037 -0.022 0.000 0.694 64 A CB 0.897 19.881 19.000 -0.028 0.000 1.291 64 A HN 0.712 nan 8.150 nan 0.000 0.410 65 M N 0.486 119.988 119.600 -0.163 0.000 2.156 65 M HA -0.013 4.468 4.480 0.001 0.000 0.264 65 M C -0.060 176.028 176.300 -0.353 0.000 1.067 65 M CA 1.237 56.404 55.300 -0.220 0.000 1.131 65 M CB -0.107 32.401 32.600 -0.153 0.000 1.368 65 M HN 0.720 nan 8.290 nan 0.000 0.416 66 N N 1.652 120.108 118.700 -0.407 0.000 2.456 66 N HA 0.165 4.905 4.740 0.001 0.000 0.296 66 N C -0.576 174.667 175.510 -0.446 0.000 1.102 66 N CA -0.169 52.612 53.050 -0.449 0.000 0.924 66 N CB 1.018 39.242 38.487 -0.438 0.000 1.186 66 N HN 0.244 nan 8.380 nan 0.000 0.492 67 N N 0.487 118.835 118.700 -0.586 0.000 2.776 67 N HA -0.151 4.589 4.740 0.001 0.000 0.250 67 N C -1.173 173.932 175.510 -0.675 0.000 1.112 67 N CA 1.111 53.932 53.050 -0.381 0.000 0.733 67 N CB -1.117 37.371 38.487 0.002 0.000 1.097 67 N HN 0.797 nan 8.380 nan 0.000 0.558 68 D N -1.252 118.281 120.400 -1.445 0.000 2.602 68 D HA 0.320 4.961 4.640 0.001 0.000 0.236 68 D C -0.299 174.936 176.300 -1.775 0.000 1.209 68 D CA -0.785 52.328 54.000 -1.479 0.000 0.831 68 D CB 0.660 41.029 40.800 -0.718 0.000 1.478 68 D HN -0.054 nan 8.370 nan 0.000 0.438 69 L N 0.370 120.460 121.223 -1.888 0.000 2.462 69 L HA 0.304 4.644 4.340 0.001 0.000 0.272 69 L C -0.792 175.726 176.870 -0.587 0.000 1.166 69 L CA 0.221 54.400 54.840 -1.102 0.000 0.880 69 L CB -0.194 41.139 42.059 -1.209 0.000 1.142 69 L HN 0.366 nan 8.230 nan 0.000 0.473 70 L N 6.252 127.269 121.223 -0.343 0.000 2.334 70 L HA 0.529 4.869 4.340 0.001 0.000 0.276 70 L C -0.731 176.145 176.870 0.011 0.000 1.014 70 L CA -0.737 54.032 54.840 -0.118 0.000 0.815 70 L CB 1.520 43.533 42.059 -0.077 0.000 1.268 70 L HN 0.480 nan 8.230 nan 0.000 0.428 71 L N 3.508 124.805 121.223 0.124 0.000 2.313 71 L HA 0.693 5.034 4.340 0.001 0.000 0.283 71 L C -0.691 176.299 176.870 0.200 0.000 1.013 71 L CA -0.818 54.121 54.840 0.165 0.000 0.816 71 L CB 1.969 44.160 42.059 0.220 0.000 1.236 71 L HN 0.272 nan 8.230 nan 0.000 0.419 72 V N 1.871 121.848 119.914 0.104 0.000 2.656 72 V HA 0.913 5.033 4.120 0.001 0.000 0.307 72 V C -0.187 175.816 176.094 -0.151 0.000 1.051 72 V CA -0.454 61.910 62.300 0.107 0.000 0.893 72 V CB 1.804 33.699 31.823 0.121 0.000 0.999 72 V HN 0.921 nan 8.190 nan 0.000 0.426 73 A N 3.632 126.396 122.820 -0.094 0.000 2.587 73 A HA 1.026 5.346 4.320 0.001 0.000 0.293 73 A C -1.849 175.598 177.584 -0.229 0.000 1.087 73 A CA -0.623 51.073 52.037 -0.568 0.000 0.692 73 A CB 1.833 20.167 19.000 -1.110 0.000 1.291 73 A HN 1.502 nan 8.150 nan 0.000 0.407 74 W N -0.818 120.077 121.300 -0.676 0.000 3.146 74 W HA 0.744 5.405 4.660 0.001 0.000 0.319 74 W C -0.366 175.531 176.519 -1.035 0.000 1.258 74 W CA -0.554 56.282 57.345 -0.849 0.000 1.189 74 W CB 0.985 30.194 29.460 -0.419 0.000 1.412 74 W HN 1.201 nan 8.180 nan 0.000 0.567 75 A N 2.470 124.690 122.820 -1.000 0.000 2.366 75 A HA 0.485 4.805 4.320 0.001 0.000 0.272 75 A C -0.698 176.768 177.584 -0.196 0.000 1.135 75 A CA -0.450 51.179 52.037 -0.679 0.000 0.804 75 A CB 0.432 18.990 19.000 -0.736 0.000 1.064 75 A HN 0.604 nan 8.150 nan 0.000 0.499 76 N N 1.665 120.278 118.700 -0.145 0.000 2.696 76 N HA 0.482 5.223 4.740 0.001 0.000 0.246 76 N C 0.645 176.127 175.510 -0.048 0.000 1.057 76 N CA 1.032 54.069 53.050 -0.022 0.000 0.867 76 N CB 0.476 38.984 38.487 0.035 0.000 1.141 76 N HN 1.324 nan 8.380 nan 0.000 0.517 77 G N 3.389 112.166 108.800 -0.038 0.000 2.556 77 G HA2 -0.372 3.588 3.960 0.001 0.000 0.283 77 G HA3 -0.372 3.588 3.960 0.001 0.000 0.283 77 G C 0.393 175.274 174.900 -0.031 0.000 1.177 77 G CA 0.353 45.438 45.100 -0.026 0.000 0.978 77 G HN 0.768 nan 8.290 nan 0.000 0.554 78 N N 0.738 119.426 118.700 -0.021 0.000 2.313 78 N HA 0.152 4.893 4.740 0.001 0.000 0.207 78 N C 0.447 175.942 175.510 -0.026 0.000 1.141 78 N CA 0.209 53.253 53.050 -0.010 0.000 0.830 78 N CB 0.503 38.992 38.487 0.002 0.000 1.008 78 N HN 0.676 nan 8.380 nan 0.000 0.481 79 Q N 0.706 120.467 119.800 -0.065 0.000 2.365 79 Q HA 0.415 4.756 4.340 0.001 0.000 0.269 79 Q C -0.939 174.943 176.000 -0.196 0.000 1.061 79 Q CA -0.854 54.890 55.803 -0.098 0.000 0.816 79 Q CB 2.443 31.123 28.738 -0.097 0.000 1.325 79 Q HN 0.174 nan 8.270 nan 0.000 0.446 80 I N 2.700 123.138 120.570 -0.219 0.000 2.365 80 I HA 0.251 4.421 4.170 0.001 0.000 0.291 80 I C -0.166 175.630 176.117 -0.535 0.000 1.004 80 I CA -0.377 60.659 61.300 -0.441 0.000 1.311 80 I CB 1.212 38.956 38.000 -0.426 0.000 1.401 80 I HN 0.325 nan 8.210 nan 0.000 0.491 81 V N 6.413 125.837 119.914 -0.817 0.000 2.398 81 V HA 0.572 4.692 4.120 0.001 0.000 0.286 81 V C 0.228 175.592 176.094 -1.217 0.000 1.026 81 V CA -0.269 61.469 62.300 -0.937 0.000 0.868 81 V CB 1.568 32.745 31.823 -1.077 0.000 0.982 81 V HN 0.972 nan 8.190 nan 0.000 0.443 82 S N 3.192 118.390 115.700 -0.836 0.000 2.607 82 S HA 0.957 5.428 4.470 0.001 0.000 0.273 82 S C -0.676 173.680 174.600 -0.405 0.000 1.148 82 S CA -0.407 57.338 58.200 -0.757 0.000 0.833 82 S CB 2.384 65.130 63.200 -0.757 0.000 1.130 82 S HN 1.161 nan 8.310 nan 0.000 0.470 83 S N -0.185 115.362 115.700 -0.256 0.000 2.565 83 S HA 0.747 5.217 4.470 0.001 0.000 0.269 83 S C -0.740 173.871 174.600 0.018 0.000 1.153 83 S CA -0.628 57.527 58.200 -0.075 0.000 0.835 83 S CB 0.932 64.111 63.200 -0.035 0.000 1.122 83 S HN 1.484 nan 8.310 nan 0.000 0.462 84 T N 0.513 115.116 114.554 0.082 0.000 2.799 84 T HA 0.772 5.123 4.350 0.001 0.000 0.286 84 T C -0.316 174.478 174.700 0.157 0.000 0.973 84 T CA -0.858 61.308 62.100 0.111 0.000 1.035 84 T CB 0.563 69.535 68.868 0.172 0.000 0.932 84 T HN 0.729 nan 8.240 nan 0.000 0.469 85 R N 1.572 122.143 120.500 0.118 0.000 2.855 85 R HA 0.528 4.869 4.340 0.001 0.000 0.266 85 R C -1.478 174.945 176.300 0.205 0.000 1.034 85 R CA -0.887 55.317 56.100 0.173 0.000 0.944 85 R CB 2.241 32.616 30.300 0.124 0.000 1.219 85 R HN 0.762 nan 8.270 nan 0.000 0.474 86 W N -0.022 121.285 121.300 0.012 0.000 3.138 86 W HA 0.650 5.310 4.660 0.001 0.000 0.331 86 W C -1.836 174.666 176.519 -0.027 0.000 1.166 86 W CA -0.344 56.990 57.345 -0.019 0.000 1.212 86 W CB 2.439 31.950 29.460 0.086 0.000 1.399 86 W HN 0.694 nan 8.180 nan 0.000 0.514 87 A N 2.107 124.761 122.820 -0.276 0.000 2.454 87 A HA 0.838 5.159 4.320 0.001 0.000 0.302 87 A C -0.805 176.688 177.584 -0.153 0.000 1.079 87 A CA -0.508 51.447 52.037 -0.136 0.000 0.731 87 A CB 1.752 20.647 19.000 -0.176 0.000 1.299 87 A HN 0.441 nan 8.150 nan 0.000 0.413 88 T N -1.543 112.989 114.554 -0.035 0.000 2.879 88 T HA 0.601 4.952 4.350 0.001 0.000 0.290 88 T C 0.649 175.304 174.700 -0.076 0.000 0.993 88 T CA 0.140 62.214 62.100 -0.043 0.000 0.975 88 T CB 1.112 70.020 68.868 0.066 0.000 0.981 88 T HN 2.533 nan 8.240 nan 0.000 0.439 89 G N 1.627 110.334 108.800 -0.157 0.000 2.143 89 G HA2 -0.266 3.695 3.960 0.001 0.000 0.249 89 G HA3 -0.266 3.695 3.960 0.001 0.000 0.249 89 G C 0.244 175.171 174.900 0.044 0.000 0.981 89 G CA 0.125 45.189 45.100 -0.061 0.000 0.665 89 G HN 1.441 nan 8.290 nan 0.000 0.528 90 Y N -3.691 116.600 120.300 -0.016 0.000 3.661 90 Y HA -0.188 4.362 4.550 0.001 0.000 0.224 90 Y C 1.124 177.013 175.900 -0.017 0.000 1.342 90 Y CA 1.330 59.422 58.100 -0.014 0.000 1.723 90 Y CB -2.217 36.238 38.460 -0.009 0.000 1.546 90 Y HN 1.456 nan 8.280 nan 0.000 0.631 91 V N -3.047 116.902 119.914 0.058 0.000 3.158 91 V HA 0.728 4.849 4.120 0.001 0.000 0.315 91 V C 0.570 176.643 176.094 -0.034 0.000 1.148 91 V CA -1.530 60.780 62.300 0.016 0.000 1.042 91 V CB 1.856 33.681 31.823 0.003 0.000 1.101 91 V HN 0.078 nan 8.190 nan 0.000 0.448 92 Q N 2.156 121.899 119.800 -0.095 0.000 3.113 92 Q HA 0.069 4.409 4.340 0.001 0.000 0.355 92 Q C -2.369 173.540 176.000 -0.151 0.000 1.078 92 Q CA 0.131 55.811 55.803 -0.205 0.000 1.197 92 Q CB -0.546 28.042 28.738 -0.250 0.000 0.954 92 Q HN 0.694 nan 8.270 nan 0.000 0.415 93 P HA 0.048 nan 4.420 nan 0.000 0.268 93 P C -0.868 176.407 177.300 -0.041 0.000 1.204 93 P CA -0.005 63.067 63.100 -0.046 0.000 0.768 93 P CB 0.897 32.599 31.700 0.004 0.000 0.842 94 T N -0.716 113.862 114.554 0.041 0.000 2.919 94 T HA 0.712 5.062 4.350 0.001 0.000 0.282 94 T C -0.067 174.699 174.700 0.110 0.000 1.020 94 T CA -1.107 61.019 62.100 0.044 0.000 0.994 94 T CB 0.906 69.795 68.868 0.035 0.000 1.180 94 T HN 0.316 nan 8.240 nan 0.000 0.566 95 A N 1.044 123.916 122.820 0.087 0.000 2.548 95 A HA 0.327 4.648 4.320 0.001 0.000 0.247 95 A C -0.168 177.515 177.584 0.164 0.000 1.067 95 A CA -0.289 51.816 52.037 0.115 0.000 0.757 95 A CB -0.977 18.061 19.000 0.063 0.000 0.996 95 A HN 0.785 nan 8.150 nan 0.000 0.504 96 Y N 2.889 123.234 120.300 0.076 0.000 2.597 96 Y HA 0.205 4.755 4.550 0.001 0.000 0.336 96 Y C 1.648 177.546 175.900 -0.004 0.000 1.216 96 Y CA 1.065 59.203 58.100 0.064 0.000 1.463 96 Y CB 0.793 39.322 38.460 0.114 0.000 1.303 96 Y HN 0.742 nan 8.280 nan 0.000 0.576 97 T N 1.213 115.416 114.554 -0.584 0.000 3.054 97 T HA 0.372 4.723 4.350 0.001 0.000 0.255 97 T C 0.874 175.167 174.700 -0.680 0.000 1.035 97 T CA 0.135 61.946 62.100 -0.483 0.000 0.941 97 T CB -0.329 68.348 68.868 -0.318 0.000 1.026 97 T HN 0.725 nan 8.240 nan 0.000 0.533 98 G N 1.127 109.048 108.800 -1.465 0.000 2.516 98 G HA2 0.442 4.403 3.960 0.001 0.000 0.276 98 G HA3 0.442 4.403 3.960 0.001 0.000 0.276 98 G C -0.551 174.122 174.900 -0.377 0.000 1.390 98 G CA -0.553 43.974 45.100 -0.955 0.000 1.050 98 G HN 0.267 nan 8.290 nan 0.000 0.519 99 T N 0.790 115.346 114.554 0.005 0.000 2.875 99 T HA 0.582 4.933 4.350 0.001 0.000 0.307 99 T C -0.009 174.864 174.700 0.289 0.000 1.013 99 T CA 0.303 62.477 62.100 0.123 0.000 0.970 99 T CB 0.420 69.349 68.868 0.101 0.000 0.986 99 T HN 0.944 nan 8.240 nan 0.000 0.536 100 A N 2.871 125.866 122.820 0.292 0.000 2.513 100 A HA 0.685 5.005 4.320 0.001 0.000 0.296 100 A C -0.261 177.443 177.584 0.201 0.000 1.052 100 A CA -0.859 51.357 52.037 0.298 0.000 0.714 100 A CB 1.436 20.677 19.000 0.402 0.000 1.279 100 A HN 0.476 nan 8.150 nan 0.000 0.397 101 T N 2.946 117.589 114.554 0.147 0.000 2.815 101 T HA 0.504 4.855 4.350 0.001 0.000 0.289 101 T C -0.651 174.115 174.700 0.111 0.000 1.000 101 T CA -0.193 61.977 62.100 0.116 0.000 0.958 101 T CB 0.769 69.692 68.868 0.093 0.000 0.944 101 T HN 0.512 nan 8.240 nan 0.000 0.442 102 L N 3.649 124.946 121.223 0.123 0.000 2.262 102 L HA 0.441 4.781 4.340 0.001 0.000 0.288 102 L C -0.146 176.827 176.870 0.171 0.000 1.035 102 L CA -0.304 54.627 54.840 0.151 0.000 0.820 102 L CB 0.989 43.145 42.059 0.161 0.000 1.204 102 L HN 0.630 nan 8.230 nan 0.000 0.424 103 T N 1.592 116.255 114.554 0.182 0.000 2.779 103 T HA 0.235 4.585 4.350 0.001 0.000 0.280 103 T C 0.049 174.886 174.700 0.229 0.000 0.987 103 T CA -0.347 61.853 62.100 0.167 0.000 0.966 103 T CB 1.367 70.302 68.868 0.111 0.000 0.933 103 T HN 0.406 nan 8.240 nan 0.000 0.442 104 T N 4.979 119.690 114.554 0.261 0.000 2.779 104 T HA 0.309 4.659 4.350 0.001 0.000 0.296 104 T C 0.496 175.300 174.700 0.175 0.000 0.938 104 T CA -0.246 62.043 62.100 0.316 0.000 1.119 104 T CB -0.080 68.997 68.868 0.348 0.000 0.891 104 T HN 0.306 nan 8.240 nan 0.000 0.526 105 L N 5.936 127.234 121.223 0.124 0.000 2.421 105 L HA 0.273 4.613 4.340 0.001 0.000 0.263 105 L C -1.162 175.751 176.870 0.071 0.000 1.122 105 L CA -2.299 52.588 54.840 0.077 0.000 0.804 105 L CB 0.855 42.944 42.059 0.050 0.000 1.150 105 L HN 0.379 nan 8.230 nan 0.000 0.457 106 P HA -0.123 nan 4.420 nan 0.000 0.222 106 P C 0.757 178.064 177.300 0.011 0.000 1.147 106 P CA 0.846 63.970 63.100 0.039 0.000 0.790 106 P CB 0.256 31.976 31.700 0.033 0.000 0.780 107 E N -1.167 119.018 120.200 -0.025 0.000 2.338 107 E HA -0.051 4.299 4.350 0.001 0.000 0.197 107 E C 0.381 176.954 176.600 -0.045 0.000 1.007 107 E CA 0.619 56.958 56.400 -0.101 0.000 0.849 107 E CB -1.210 28.326 29.700 -0.273 0.000 0.774 107 E HN 0.178 nan 8.360 nan 0.000 0.506 108 T N 1.438 116.011 114.554 0.031 0.000 2.905 108 T HA 0.092 4.442 4.350 0.001 0.000 0.299 108 T C -0.075 174.678 174.700 0.089 0.000 1.024 108 T CA 0.560 62.726 62.100 0.110 0.000 1.151 108 T CB 0.462 69.458 68.868 0.212 0.000 0.987 108 T HN -0.037 nan 8.240 nan 0.000 0.535 109 T N 4.303 118.918 114.554 0.102 0.000 2.921 109 T HA 0.565 4.915 4.350 0.001 0.000 0.297 109 T C -0.385 174.394 174.700 0.132 0.000 1.013 109 T CA -0.566 61.583 62.100 0.081 0.000 0.990 109 T CB 0.958 69.846 68.868 0.034 0.000 1.023 109 T HN 0.425 nan 8.240 nan 0.000 0.447 110 I N 4.193 124.833 120.570 0.116 0.000 2.436 110 I HA 0.479 4.649 4.170 0.001 0.000 0.289 110 I C -0.272 175.910 176.117 0.108 0.000 1.010 110 I CA -0.843 60.545 61.300 0.147 0.000 1.098 110 I CB 1.724 39.799 38.000 0.124 0.000 1.266 110 I HN 0.688 nan 8.210 nan 0.000 0.434 111 N N 2.416 121.191 118.700 0.125 0.000 3.283 111 N HA 0.273 5.013 4.740 0.001 0.000 0.338 111 N C 0.553 176.120 175.510 0.095 0.000 1.517 111 N CA -0.463 52.642 53.050 0.091 0.000 0.733 111 N CB 0.349 38.883 38.487 0.078 0.000 1.797 111 N HN 0.381 nan 8.380 nan 0.000 0.637 112 S N -2.272 113.472 115.700 0.074 0.000 2.447 112 S HA -0.104 4.367 4.470 0.001 0.000 0.233 112 S C 1.207 175.843 174.600 0.060 0.000 1.006 112 S CA 1.529 59.765 58.200 0.059 0.000 0.957 112 S CB -1.182 62.044 63.200 0.043 0.000 0.773 112 S HN 0.855 nan 8.310 nan 0.000 0.507 113 T N -2.777 111.832 114.554 0.092 0.000 2.969 113 T HA 0.366 4.717 4.350 0.001 0.000 0.250 113 T C 0.073 174.696 174.700 -0.128 0.000 1.021 113 T CA -0.207 61.910 62.100 0.028 0.000 1.003 113 T CB -0.086 68.857 68.868 0.126 0.000 1.040 113 T HN 0.485 nan 8.240 nan 0.000 0.492 114 H N 0.031 119.124 119.070 0.038 0.000 2.961 114 H HA 0.575 5.131 4.556 0.001 0.000 0.371 114 H C -1.269 174.137 175.328 0.129 0.000 1.190 114 H CA -1.377 54.678 56.048 0.011 0.000 1.138 114 H CB 1.162 30.886 29.762 -0.064 0.000 1.816 114 H HN 0.384 nan 8.280 nan 0.000 0.551 115 W N 1.635 123.004 121.300 0.116 0.000 2.529 115 W HA 0.579 5.239 4.660 0.001 0.000 0.321 115 W C -1.180 175.401 176.519 0.102 0.000 1.047 115 W CA -1.070 56.328 57.345 0.089 0.000 1.216 115 W CB 1.124 30.619 29.460 0.058 0.000 1.357 115 W HN 0.495 nan 8.180 nan 0.000 0.489 116 K N 3.903 124.484 120.400 0.301 0.000 2.464 116 K HA 0.205 4.525 4.320 0.001 0.000 0.252 116 K C -1.526 175.271 176.600 0.328 0.000 1.000 116 K CA -0.455 55.934 56.287 0.170 0.000 0.951 116 K CB 0.935 33.460 32.500 0.042 0.000 1.183 116 K HN 0.474 nan 8.250 nan 0.000 0.445 117 W N 6.036 127.456 121.300 0.200 0.000 2.308 117 W HA 0.348 5.008 4.660 0.001 0.000 0.311 117 W C -1.420 175.230 176.519 0.218 0.000 1.088 117 W CA -0.715 56.788 57.345 0.265 0.000 1.309 117 W CB 0.767 30.478 29.460 0.419 0.000 1.229 117 W HN 0.142 nan 8.180 nan 0.000 0.427 118 V N 9.622 129.520 119.914 -0.026 0.000 2.384 118 V HA 0.491 4.612 4.120 0.001 0.000 0.287 118 V C -0.319 175.601 176.094 -0.290 0.000 1.020 118 V CA -0.645 61.522 62.300 -0.222 0.000 0.850 118 V CB 0.074 31.830 31.823 -0.112 0.000 0.987 118 V HN 0.312 nan 8.190 nan 0.000 0.436 119 F N 2.435 122.061 119.950 -0.540 0.000 2.613 119 F HA 0.808 5.336 4.527 0.001 0.000 0.314 119 F C -0.596 175.057 175.800 -0.246 0.000 1.075 119 F CA -1.399 56.320 58.000 -0.468 0.000 0.945 119 F CB 1.723 40.170 39.000 -0.921 0.000 1.310 119 F HN 0.392 nan 8.300 nan 0.000 0.467 120 R N 1.722 122.234 120.500 0.019 0.000 2.393 120 R HA 0.656 4.996 4.340 0.001 0.000 0.310 120 R C -1.916 174.413 176.300 0.050 0.000 0.968 120 R CA -0.526 55.558 56.100 -0.027 0.000 0.867 120 R CB 1.484 31.787 30.300 0.006 0.000 1.124 120 R HN 1.014 nan 8.270 nan 0.000 0.450 121 C N 5.364 124.573 119.300 -0.151 0.000 2.362 121 C HA 0.355 4.816 4.460 0.001 0.000 0.309 121 C C -0.491 174.395 174.990 -0.173 0.000 1.110 121 C CA -0.439 58.454 59.018 -0.209 0.000 1.485 121 C CB 0.591 27.977 27.740 -0.591 0.000 1.949 121 C HN 0.822 nan 8.230 nan 0.000 0.419 122 Q N 1.968 121.767 119.800 -0.002 0.000 2.243 122 Q HA 0.476 4.816 4.340 0.001 0.000 0.252 122 Q C 1.095 177.159 176.000 0.108 0.000 0.909 122 Q CA 0.564 56.399 55.803 0.055 0.000 0.922 122 Q CB 1.433 30.215 28.738 0.073 0.000 1.215 122 Q HN 1.051 nan 8.270 nan 0.000 0.427 123 G N 1.222 110.103 108.800 0.134 0.000 2.148 123 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 123 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 123 G C 0.491 175.558 174.900 0.278 0.000 0.981 123 G CA 0.185 45.397 45.100 0.186 0.000 0.670 123 G HN 0.720 nan 8.290 nan 0.000 0.528 124 C N 0.798 120.270 119.300 0.286 0.000 2.697 124 C HA 0.320 4.780 4.460 0.001 0.000 0.267 124 C C 2.630 178.007 174.990 0.644 0.000 1.278 124 C CA 1.290 60.588 59.018 0.467 0.000 1.708 124 C CB -1.059 26.880 27.740 0.331 0.000 1.860 124 C HN 0.821 nan 8.230 nan 0.000 0.589 125 T N -2.623 112.163 114.554 0.388 0.000 3.065 125 T HA 0.100 4.450 4.350 0.001 0.000 0.252 125 T C 0.211 174.760 174.700 -0.252 0.000 1.099 125 T CA 0.771 62.967 62.100 0.161 0.000 1.063 125 T CB 0.167 69.111 68.868 0.126 0.000 0.948 125 T HN 0.405 nan 8.240 nan 0.000 0.506 126 E N 0.790 120.887 120.200 -0.171 0.000 2.263 126 E HA 0.329 4.679 4.350 0.001 0.000 0.268 126 E C -1.156 175.436 176.600 -0.012 0.000 0.884 126 E CA -0.598 55.619 56.400 -0.306 0.000 0.766 126 E CB 1.526 31.166 29.700 -0.100 0.000 1.196 126 E HN 0.346 nan 8.360 nan 0.000 0.416 127 W N 1.756 123.177 121.300 0.201 0.000 2.655 127 W HA 0.203 4.863 4.660 0.001 0.000 0.358 127 W C 1.325 177.945 176.519 0.168 0.000 1.100 127 W CA -0.941 56.571 57.345 0.278 0.000 1.195 127 W CB 0.088 29.791 29.460 0.405 0.000 1.403 127 W HN 0.410 nan 8.180 nan 0.000 0.589 128 N N 0.758 119.672 118.700 0.356 0.000 2.515 128 N HA -0.172 4.569 4.740 0.001 0.000 0.191 128 N C 0.306 175.837 175.510 0.036 0.000 1.182 128 N CA 0.465 53.568 53.050 0.089 0.000 0.879 128 N CB -0.771 37.669 38.487 -0.078 0.000 0.984 128 N HN 0.424 nan 8.380 nan 0.000 0.453 129 N N -0.569 118.204 118.700 0.122 0.000 2.280 129 N HA 0.117 4.858 4.740 0.001 0.000 0.192 129 N C 1.107 176.710 175.510 0.156 0.000 1.109 129 N CA 0.554 53.677 53.050 0.123 0.000 0.855 129 N CB -0.130 38.498 38.487 0.234 0.000 0.974 129 N HN 0.281 nan 8.380 nan 0.000 0.482 130 G N -1.230 107.657 108.800 0.146 0.000 2.195 130 G HA2 -0.201 3.759 3.960 0.001 0.000 0.246 130 G HA3 -0.201 3.759 3.960 0.001 0.000 0.246 130 G C 0.413 175.351 174.900 0.062 0.000 0.984 130 G CA 0.117 45.267 45.100 0.083 0.000 0.633 130 G HN 0.787 nan 8.290 nan 0.000 0.525 131 G N -0.822 108.073 108.800 0.159 0.000 2.525 131 G HA2 0.874 4.835 3.960 0.001 0.000 0.287 131 G HA3 0.874 4.835 3.960 0.001 0.000 0.287 131 G C 0.583 175.173 174.900 -0.516 0.000 1.350 131 G CA 0.723 45.830 45.100 0.012 0.000 1.039 131 G HN 1.785 nan 8.290 nan 0.000 0.513 132 G N -1.490 106.648 108.800 -1.102 0.000 2.368 132 G HA2 0.438 4.399 3.960 0.001 0.000 0.269 132 G HA3 0.438 4.399 3.960 0.001 0.000 0.269 132 G C -1.097 173.251 174.900 -0.921 0.000 1.291 132 G CA -0.220 43.753 45.100 -1.877 0.000 0.903 132 G HN 1.349 nan 8.290 nan 0.000 0.483 133 I N -1.923 118.302 120.570 -0.575 0.000 2.689 133 I HA 0.718 4.888 4.170 0.001 0.000 0.299 133 I C -1.595 174.318 176.117 -0.340 0.000 1.059 133 I CA -0.873 60.215 61.300 -0.354 0.000 1.055 133 I CB 2.422 40.215 38.000 -0.344 0.000 1.243 133 I HN 0.381 nan 8.210 nan 0.000 0.425 134 D N 4.758 124.992 120.400 -0.277 0.000 2.380 134 D HA 0.200 4.841 4.640 0.001 0.000 0.230 134 D C 0.974 177.110 176.300 -0.273 0.000 1.154 134 D CA -0.496 53.380 54.000 -0.207 0.000 0.859 134 D CB 1.660 42.397 40.800 -0.105 0.000 1.045 134 D HN 0.527 nan 8.370 nan 0.000 0.495 135 V N 2.020 121.761 119.914 -0.289 0.000 3.510 135 V HA 0.013 4.133 4.120 0.001 0.000 0.270 135 V C 1.481 177.569 176.094 -0.009 0.000 1.201 135 V CA 1.337 63.431 62.300 -0.343 0.000 1.166 135 V CB -1.082 30.592 31.823 -0.248 0.000 0.825 135 V HN 0.633 nan 8.190 nan 0.000 0.484 136 T N -2.152 112.392 114.554 -0.016 0.000 3.069 136 T HA 0.286 4.636 4.350 0.001 0.000 0.252 136 T C 0.853 175.577 174.700 0.040 0.000 1.053 136 T CA 0.508 62.618 62.100 0.017 0.000 0.964 136 T CB -0.079 68.772 68.868 -0.030 0.000 1.005 136 T HN 0.781 nan 8.240 nan 0.000 0.532 137 S N 0.438 116.176 115.700 0.062 0.000 2.837 137 S HA 0.737 5.207 4.470 0.001 0.000 0.314 137 S C -1.175 173.488 174.600 0.106 0.000 1.098 137 S CA -1.029 57.210 58.200 0.065 0.000 0.903 137 S CB 1.154 64.375 63.200 0.035 0.000 1.310 137 S HN 0.192 nan 8.310 nan 0.000 0.581 138 Q N -0.389 119.440 119.800 0.048 0.000 2.245 138 Q HA 0.797 5.138 4.340 0.001 0.000 0.256 138 Q C 0.167 176.172 176.000 0.008 0.000 0.942 138 Q CA 0.011 55.807 55.803 -0.012 0.000 0.896 138 Q CB 1.614 30.336 28.738 -0.026 0.000 1.272 138 Q HN 1.016 nan 8.270 nan 0.000 0.442 139 G N -0.286 108.468 108.800 -0.077 0.000 2.782 139 G HA2 0.675 4.635 3.960 0.001 0.000 0.304 139 G HA3 0.675 4.635 3.960 0.001 0.000 0.304 139 G C -1.570 173.257 174.900 -0.123 0.000 1.315 139 G CA -0.597 44.497 45.100 -0.009 0.000 0.791 139 G HN 0.400 nan 8.290 nan 0.000 0.519 140 V N 0.358 120.221 119.914 -0.085 0.000 2.588 140 V HA 0.602 4.723 4.120 0.001 0.000 0.304 140 V C -0.340 175.631 176.094 -0.205 0.000 1.042 140 V CA -0.496 61.714 62.300 -0.150 0.000 0.877 140 V CB 1.418 33.206 31.823 -0.059 0.000 0.996 140 V HN 0.590 nan 8.190 nan 0.000 0.425 141 L N 3.292 124.219 121.223 -0.493 0.000 2.322 141 L HA 0.978 5.318 4.340 0.001 0.000 0.269 141 L C 0.162 176.800 176.870 -0.387 0.000 1.012 141 L CA -0.452 54.074 54.840 -0.523 0.000 0.815 141 L CB 2.015 43.525 42.059 -0.915 0.000 1.295 141 L HN 0.786 nan 8.230 nan 0.000 0.438 142 A N 1.051 123.751 122.820 -0.199 0.000 2.469 142 A HA 0.813 5.134 4.320 0.001 0.000 0.299 142 A C -1.787 175.736 177.584 -0.102 0.000 1.098 142 A CA -0.555 51.329 52.037 -0.255 0.000 0.737 142 A CB 1.546 20.329 19.000 -0.360 0.000 1.312 142 A HN 0.752 nan 8.150 nan 0.000 0.414 143 W N -0.467 120.730 121.300 -0.173 0.000 2.882 143 W HA 0.821 5.481 4.660 0.001 0.000 0.345 143 W C -0.673 175.816 176.519 -0.049 0.000 1.125 143 W CA -0.794 56.476 57.345 -0.125 0.000 1.167 143 W CB 1.555 30.741 29.460 -0.456 0.000 1.431 143 W HN 1.147 nan 8.180 nan 0.000 0.543 144 A N 2.580 125.660 122.820 0.434 0.000 2.414 144 A HA 0.822 5.143 4.320 0.001 0.000 0.306 144 A C -2.385 175.410 177.584 0.350 0.000 1.054 144 A CA -0.671 51.524 52.037 0.263 0.000 0.724 144 A CB 2.101 21.202 19.000 0.168 0.000 1.267 144 A HN 0.681 nan 8.150 nan 0.000 0.418 145 F N 1.715 121.679 119.950 0.023 0.000 2.551 145 F HA 0.755 5.282 4.527 0.001 0.000 0.316 145 F C -0.121 175.308 175.800 -0.618 0.000 1.089 145 F CA -0.169 57.676 58.000 -0.259 0.000 0.915 145 F CB 2.152 41.036 39.000 -0.194 0.000 1.186 145 F HN 0.608 nan 8.300 nan 0.000 0.456 146 S N 3.019 117.750 115.700 -1.615 0.000 2.549 146 S HA 0.338 4.808 4.470 0.001 0.000 0.280 146 S C -0.494 173.360 174.600 -1.245 0.000 1.109 146 S CA -0.745 56.712 58.200 -1.237 0.000 0.905 146 S CB 1.070 63.515 63.200 -1.260 0.000 1.081 146 S HN 0.783 nan 8.310 nan 0.000 0.477 147 N N 2.471 120.840 118.700 -0.551 0.000 2.251 147 N HA 0.140 4.881 4.740 0.001 0.000 0.217 147 N C -0.610 174.811 175.510 -0.149 0.000 1.124 147 N CA -0.087 52.795 53.050 -0.280 0.000 0.843 147 N CB 0.258 38.780 38.487 0.058 0.000 1.024 147 N HN 0.237 nan 8.380 nan 0.000 0.501 148 V N 0.794 120.616 119.914 -0.154 0.000 2.459 148 V HA 0.694 4.815 4.120 0.001 0.000 0.295 148 V C 0.439 176.516 176.094 -0.028 0.000 1.029 148 V CA -1.456 60.814 62.300 -0.050 0.000 0.874 148 V CB 1.095 32.923 31.823 0.009 0.000 0.985 148 V HN 0.388 nan 8.190 nan 0.000 0.438 149 A N 4.395 127.184 122.820 -0.051 0.000 2.520 149 A HA 0.456 4.777 4.320 0.001 0.000 0.235 149 A C 0.474 177.983 177.584 -0.125 0.000 1.065 149 A CA 0.108 52.081 52.037 -0.107 0.000 0.764 149 A CB 0.249 19.179 19.000 -0.117 0.000 1.002 149 A HN 1.479 nan 8.150 nan 0.000 0.502 150 V N 0.235 119.946 119.914 -0.339 0.000 3.287 150 V HA 0.107 4.227 4.120 0.001 0.000 0.306 150 V C 0.751 176.690 176.094 -0.258 0.000 1.103 150 V CA 0.378 62.422 62.300 -0.426 0.000 1.159 150 V CB 0.259 31.440 31.823 -1.070 0.000 1.036 150 V HN 0.829 nan 8.190 nan 0.000 0.487 151 D N 0.569 120.872 120.400 -0.162 0.000 2.178 151 D HA -0.008 4.633 4.640 0.001 0.000 0.202 151 D C 0.491 176.732 176.300 -0.098 0.000 0.974 151 D CA 1.970 55.909 54.000 -0.103 0.000 0.841 151 D CB 0.050 40.804 40.800 -0.077 0.000 0.953 151 D HN 0.890 nan 8.370 nan 0.000 0.478 152 D N -1.420 118.912 120.400 -0.114 0.000 2.364 152 D HA 0.163 4.804 4.640 0.001 0.000 0.251 152 D C -2.185 174.107 176.300 -0.014 0.000 1.282 152 D CA -1.865 52.104 54.000 -0.051 0.000 0.927 152 D CB 1.534 42.327 40.800 -0.011 0.000 1.267 152 D HN -0.226 nan 8.370 nan 0.000 0.531 153 P HA -0.120 nan 4.420 nan 0.000 0.219 153 P C 1.163 178.648 177.300 0.310 0.000 1.146 153 P CA 0.994 64.148 63.100 0.091 0.000 0.808 153 P CB 0.256 31.958 31.700 0.003 0.000 0.779 154 S N -2.726 113.061 115.700 0.145 0.000 2.562 154 S HA 0.000 4.471 4.470 0.001 0.000 0.221 154 S C 0.748 175.411 174.600 0.104 0.000 0.975 154 S CA 0.001 58.264 58.200 0.106 0.000 0.918 154 S CB -0.652 62.575 63.200 0.045 0.000 0.772 154 S HN -0.000 nan 8.310 nan 0.000 0.531 155 D N 2.456 122.951 120.400 0.158 0.000 2.359 155 D HA 0.389 5.030 4.640 0.001 0.000 0.230 155 D C -1.969 174.461 176.300 0.216 0.000 1.118 155 D CA -2.543 51.538 54.000 0.134 0.000 0.844 155 D CB 1.770 42.630 40.800 0.100 0.000 1.059 155 D HN -0.048 nan 8.370 nan 0.000 0.493 156 P HA -0.103 nan 4.420 nan 0.000 0.219 156 P C 0.628 177.992 177.300 0.107 0.000 1.146 156 P CA 0.909 63.983 63.100 -0.043 0.000 0.808 156 P CB 0.326 31.959 31.700 -0.111 0.000 0.779 157 Q N -0.801 119.071 119.800 0.119 0.000 2.222 157 Q HA 0.141 4.482 4.340 0.001 0.000 0.206 157 Q C 0.437 176.512 176.000 0.124 0.000 0.877 157 Q CA -0.077 55.795 55.803 0.115 0.000 0.958 157 Q CB -0.383 28.386 28.738 0.052 0.000 1.075 157 Q HN 0.123 nan 8.270 nan 0.000 0.483 158 S N 1.630 117.458 115.700 0.213 0.000 2.561 158 S HA 0.017 4.487 4.470 0.001 0.000 0.294 158 S C 0.527 175.128 174.600 0.001 0.000 1.294 158 S CA 0.076 58.340 58.200 0.106 0.000 1.055 158 S CB 0.453 63.700 63.200 0.079 0.000 0.819 158 S HN 0.468 nan 8.310 nan 0.000 0.503 159 T N 2.266 116.745 114.554 -0.125 0.000 2.788 159 T HA 0.652 5.003 4.350 0.001 0.000 0.287 159 T C -0.240 174.294 174.700 -0.277 0.000 1.007 159 T CA -0.437 61.468 62.100 -0.326 0.000 1.005 159 T CB 0.359 69.086 68.868 -0.236 0.000 1.012 159 T HN 0.791 nan 8.240 nan 0.000 0.530 160 F N -2.379 117.422 119.950 -0.248 0.000 2.858 160 F HA 0.669 5.196 4.527 0.001 0.000 0.319 160 F C -0.443 175.284 175.800 -0.122 0.000 1.166 160 F CA -1.338 56.507 58.000 -0.259 0.000 0.899 160 F CB 0.565 39.252 39.000 -0.522 0.000 1.332 160 F HN 0.795 nan 8.300 nan 0.000 0.461 161 S N -1.013 114.866 115.700 0.297 0.000 2.713 161 S HA 0.411 4.881 4.470 0.001 0.000 0.283 161 S C -0.420 174.414 174.600 0.390 0.000 1.161 161 S CA -0.759 57.570 58.200 0.215 0.000 0.999 161 S CB 1.594 64.885 63.200 0.152 0.000 1.039 161 S HN 0.951 nan 8.310 nan 0.000 0.548 162 E N 0.774 121.088 120.200 0.189 0.000 2.437 162 E HA -0.029 4.322 4.350 0.001 0.000 0.263 162 E C -0.197 176.494 176.600 0.150 0.000 1.030 162 E CA -0.344 56.100 56.400 0.074 0.000 0.934 162 E CB 0.164 29.788 29.700 -0.127 0.000 0.943 162 E HN 0.824 nan 8.360 nan 0.000 0.444 163 H N 0.879 120.225 119.070 0.459 0.000 2.998 163 H HA -0.012 4.544 4.556 0.001 0.000 0.353 163 H C 1.025 176.434 175.328 0.135 0.000 1.099 163 H CA 0.488 56.616 56.048 0.133 0.000 1.393 163 H CB 0.305 30.141 29.762 0.123 0.000 1.343 163 H HN 0.541 nan 8.280 nan 0.000 0.609 164 T N -2.527 112.145 114.554 0.198 0.000 3.065 164 T HA 0.086 4.437 4.350 0.001 0.000 0.252 164 T C 0.144 175.011 174.700 0.278 0.000 1.099 164 T CA 0.500 62.733 62.100 0.221 0.000 1.063 164 T CB 0.133 69.110 68.868 0.181 0.000 0.948 164 T HN 0.647 nan 8.240 nan 0.000 0.506 165 D N 0.113 120.716 120.400 0.338 0.000 2.609 165 D HA 0.580 5.220 4.640 0.001 0.000 0.239 165 D C -1.627 174.772 176.300 0.166 0.000 1.229 165 D CA -1.030 53.111 54.000 0.234 0.000 0.808 165 D CB 2.077 43.095 40.800 0.364 0.000 1.448 165 D HN 0.207 nan 8.370 nan 0.000 0.433 166 F N -0.628 119.119 119.950 -0.339 0.000 2.686 166 F HA 0.908 5.436 4.527 0.001 0.000 0.311 166 F C -0.406 174.472 175.800 -1.537 0.000 1.128 166 F CA -0.678 56.714 58.000 -1.015 0.000 0.946 166 F CB 1.531 40.018 39.000 -0.854 0.000 1.336 166 F HN 0.439 nan 8.300 nan 0.000 0.457 167 G N 0.226 107.773 108.800 -2.087 0.000 2.608 167 G HA2 0.663 4.624 3.960 0.001 0.000 0.291 167 G HA3 0.663 4.624 3.960 0.001 0.000 0.291 167 G C -2.510 171.595 174.900 -1.325 0.000 1.425 167 G CA -0.976 43.217 45.100 -1.512 0.000 0.787 167 G HN 0.624 nan 8.290 nan 0.000 0.484 168 F N -0.565 119.296 119.950 -0.149 0.000 2.603 168 F HA 0.856 5.383 4.527 0.001 0.000 0.317 168 F C -0.388 175.569 175.800 0.262 0.000 1.066 168 F CA -0.912 57.085 58.000 -0.005 0.000 0.941 168 F CB 2.548 41.528 39.000 -0.033 0.000 1.291 168 F HN 0.589 nan 8.300 nan 0.000 0.472 169 F N -1.053 119.028 119.950 0.219 0.000 2.665 169 F HA 0.807 5.335 4.527 0.001 0.000 0.308 169 F C -0.495 175.353 175.800 0.080 0.000 1.112 169 F CA -1.732 56.362 58.000 0.157 0.000 0.972 169 F CB 0.712 39.815 39.000 0.172 0.000 1.295 169 F HN 0.671 nan 8.300 nan 0.000 0.440 170 G N 2.012 110.910 108.800 0.163 0.000 2.415 170 G HA2 0.542 4.502 3.960 0.001 0.000 0.269 170 G HA3 0.542 4.502 3.960 0.001 0.000 0.269 170 G C -1.416 173.497 174.900 0.023 0.000 1.209 170 G CA -0.711 44.398 45.100 0.015 0.000 0.835 170 G HN 1.075 nan 8.290 nan 0.000 0.534 171 I N 1.031 121.497 120.570 -0.174 0.000 2.607 171 I HA 0.282 4.452 4.170 0.001 0.000 0.290 171 I C -1.551 174.337 176.117 -0.380 0.000 1.129 171 I CA -0.961 60.186 61.300 -0.256 0.000 1.042 171 I CB 2.431 40.151 38.000 -0.467 0.000 1.242 171 I HN 0.379 nan 8.210 nan 0.000 0.421 172 D N 6.524 126.799 120.400 -0.207 0.000 2.468 172 D HA 0.133 4.774 4.640 0.001 0.000 0.218 172 D C 0.466 176.678 176.300 -0.147 0.000 1.155 172 D CA 0.093 54.008 54.000 -0.141 0.000 0.924 172 D CB 0.370 41.149 40.800 -0.034 0.000 1.029 172 D HN 0.434 nan 8.370 nan 0.000 0.515 173 Y N 1.353 121.581 120.300 -0.121 0.000 2.333 173 Y HA -0.217 4.334 4.550 0.001 0.000 0.290 173 Y C 2.670 178.491 175.900 -0.132 0.000 1.144 173 Y CA 1.304 59.237 58.100 -0.278 0.000 1.228 173 Y CB -0.458 37.755 38.460 -0.413 0.000 0.985 173 Y HN 0.439 nan 8.280 nan 0.000 0.542 174 S N -1.056 114.726 115.700 0.136 0.000 2.442 174 S HA -0.149 4.321 4.470 0.001 0.000 0.236 174 S C 1.625 176.356 174.600 0.218 0.000 1.007 174 S CA 1.422 59.730 58.200 0.181 0.000 0.965 174 S CB -0.956 62.291 63.200 0.079 0.000 0.773 174 S HN 0.515 nan 8.310 nan 0.000 0.504 175 T N -2.544 112.090 114.554 0.134 0.000 3.176 175 T HA 0.691 5.041 4.350 0.001 0.000 0.263 175 T C 0.885 175.665 174.700 0.134 0.000 1.021 175 T CA 0.069 62.247 62.100 0.130 0.000 0.905 175 T CB 0.556 69.474 68.868 0.083 0.000 1.057 175 T HN 0.444 nan 8.240 nan 0.000 0.558 176 A N 0.855 123.734 122.820 0.098 0.000 2.465 176 A HA 0.316 4.637 4.320 0.001 0.000 0.255 176 A C 0.415 178.050 177.584 0.086 0.000 1.274 176 A CA -0.518 51.581 52.037 0.103 0.000 0.920 176 A CB -0.310 18.764 19.000 0.122 0.000 1.033 176 A HN 0.653 nan 8.150 nan 0.000 0.516 177 H N -0.296 118.886 119.070 0.186 0.000 2.482 177 H HA 0.532 5.089 4.556 0.001 0.000 0.344 177 H C -0.554 174.840 175.328 0.111 0.000 1.151 177 H CA 0.118 56.272 56.048 0.177 0.000 1.300 177 H CB 1.665 31.477 29.762 0.083 0.000 1.494 177 H HN 0.227 nan 8.280 nan 0.000 0.542 178 S N -0.087 115.727 115.700 0.190 0.000 2.547 178 S HA 0.440 4.911 4.470 0.001 0.000 0.281 178 S C 0.682 175.269 174.600 -0.022 0.000 1.118 178 S CA -0.149 58.081 58.200 0.050 0.000 0.947 178 S CB 1.423 64.604 63.200 -0.031 0.000 1.053 178 S HN 0.744 nan 8.310 nan 0.000 0.482 179 A N 3.784 126.572 122.820 -0.054 0.000 2.067 179 A HA 0.026 4.346 4.320 0.001 0.000 0.219 179 A C 1.490 178.975 177.584 -0.166 0.000 1.158 179 A CA 1.023 53.013 52.037 -0.078 0.000 0.661 179 A CB -0.447 18.519 19.000 -0.057 0.000 0.801 179 A HN 0.795 nan 8.150 nan 0.000 0.452 180 N N -1.551 116.961 118.700 -0.313 0.000 2.383 180 N HA 0.005 4.745 4.740 0.001 0.000 0.192 180 N C 0.944 175.876 175.510 -0.963 0.000 1.141 180 N CA 0.121 52.833 53.050 -0.563 0.000 0.851 180 N CB -0.312 37.812 38.487 -0.604 0.000 0.976 180 N HN 0.657 nan 8.380 nan 0.000 0.465 181 Y N 2.079 121.919 120.300 -0.767 0.000 2.081 181 Y HA -0.349 4.202 4.550 0.001 0.000 0.280 181 Y C 2.628 178.277 175.900 -0.418 0.000 1.163 181 Y CA 2.116 59.841 58.100 -0.625 0.000 1.135 181 Y CB -0.003 38.308 38.460 -0.249 0.000 0.970 181 Y HN 0.049 nan 8.280 nan 0.000 0.498 182 Q N 0.674 120.425 119.800 -0.082 0.000 2.124 182 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 182 Q C 1.720 177.629 176.000 -0.151 0.000 0.977 182 Q CA 2.098 57.866 55.803 -0.058 0.000 0.850 182 Q CB -0.461 28.274 28.738 -0.004 0.000 0.901 182 Q HN 0.501 nan 8.270 nan 0.000 0.429 183 N N -0.799 117.766 118.700 -0.225 0.000 2.166 183 N HA -0.156 4.585 4.740 0.001 0.000 0.186 183 N C 1.360 176.805 175.510 -0.107 0.000 1.019 183 N CA 1.201 54.160 53.050 -0.150 0.000 0.856 183 N CB -0.370 38.035 38.487 -0.137 0.000 0.993 183 N HN 0.342 nan 8.380 nan 0.000 0.426 184 Y N 1.467 121.472 120.300 -0.491 0.000 2.207 184 Y HA -0.022 4.528 4.550 0.001 0.000 0.287 184 Y C 2.405 178.087 175.900 -0.363 0.000 1.156 184 Y CA 0.174 57.793 58.100 -0.801 0.000 1.182 184 Y CB -0.998 36.669 38.460 -1.322 0.000 0.979 184 Y HN 0.024 nan 8.280 nan 0.000 0.521 185 L N -0.294 120.822 121.223 -0.178 0.000 2.201 185 L HA -0.201 4.139 4.340 0.001 0.000 0.212 185 L C 1.067 177.931 176.870 -0.010 0.000 1.105 185 L CA 1.416 56.199 54.840 -0.094 0.000 0.775 185 L CB -0.493 41.510 42.059 -0.095 0.000 0.913 185 L HN 0.261 nan 8.230 nan 0.000 0.440 186 N N -0.527 118.170 118.700 -0.005 0.000 2.322 186 N HA 0.113 4.854 4.740 0.001 0.000 0.194 186 N C 1.026 176.574 175.510 0.063 0.000 1.126 186 N CA 0.511 53.576 53.050 0.025 0.000 0.845 186 N CB 0.643 39.137 38.487 0.012 0.000 0.976 186 N HN 0.325 nan 8.380 nan 0.000 0.475 187 G N 0.747 109.617 108.800 0.117 0.000 2.136 187 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 187 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 187 G C -0.809 174.215 174.900 0.206 0.000 0.989 187 G CA -0.226 44.988 45.100 0.191 0.000 0.682 187 G HN 0.299 nan 8.290 nan 0.000 0.522 188 D N 0.072 120.578 120.400 0.177 0.000 2.193 188 D HA 0.483 5.124 4.640 0.001 0.000 0.244 188 D C 1.524 177.965 176.300 0.236 0.000 1.064 188 D CA 0.316 54.410 54.000 0.157 0.000 0.845 188 D CB 1.598 42.441 40.800 0.072 0.000 1.148 188 D HN 0.246 nan 8.370 nan 0.000 0.464 189 S N 1.409 117.255 115.700 0.244 0.000 2.461 189 S HA 0.159 4.630 4.470 0.001 0.000 0.228 189 S C 1.103 175.811 174.600 0.180 0.000 1.005 189 S CA 0.737 59.104 58.200 0.277 0.000 0.942 189 S CB -0.063 63.258 63.200 0.202 0.000 0.776 189 S HN 0.865 nan 8.310 nan 0.000 0.514 190 G N 0.000 108.855 108.800 0.091 0.000 5.446 190 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 190 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 190 G CA 0.000 45.120 45.100 0.034 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925