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 2rkq_1_A DATA FIRST_RESID 11 DATA SEQUENCE EVPIVTRAEW NAKPPGAIDS MVTPLPRAVI AHTAGGAcAD DVTcSQHMRN DATA SEQUENCE LQNFQMSKQK FSDIGYHYLI GGNGKVYEGR SPSQRGAFAG PNNDGSLGIA DATA SEQUENCE FIGNFEERAP NKEALDAAKE LLEQAVKQAQ LVEGYKLLGH RQVSATKSPG DATA SEQUENCE EALYALIQQW PNWSEEML 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.557 176.600 -0.072 0.000 1.382 11 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 11 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 12 V N 1.761 121.626 119.914 -0.083 0.000 2.777 12 V HA 0.713 4.832 4.120 -0.001 0.000 0.306 12 V C -2.637 173.406 176.094 -0.085 0.000 1.112 12 V CA -2.062 60.181 62.300 -0.094 0.000 0.917 12 V CB 2.142 33.888 31.823 -0.128 0.000 1.018 12 V HN 0.529 nan 8.190 nan 0.000 0.426 13 P HA 0.404 nan 4.420 nan 0.000 0.272 13 P C -1.140 176.115 177.300 -0.076 0.000 1.223 13 P CA -0.172 62.891 63.100 -0.063 0.000 0.784 13 P CB 0.388 32.052 31.700 -0.060 0.000 0.923 14 I N 1.638 122.185 120.570 -0.037 0.000 2.406 14 I HA 0.151 4.321 4.170 -0.001 0.000 0.290 14 I C -0.159 175.955 176.117 -0.006 0.000 0.999 14 I CA -0.995 60.302 61.300 -0.004 0.000 1.124 14 I CB 1.703 39.764 38.000 0.101 0.000 1.289 14 I HN 0.013 nan 8.210 nan 0.000 0.441 15 V N 6.025 125.894 119.914 -0.076 0.000 2.381 15 V HA 0.091 4.211 4.120 -0.001 0.000 0.257 15 V C 1.108 177.350 176.094 0.247 0.000 1.057 15 V CA -0.367 61.934 62.300 0.002 0.000 1.013 15 V CB 0.130 31.803 31.823 -0.249 0.000 1.069 15 V HN 0.935 nan 8.190 nan 0.000 0.484 16 T N 2.814 117.480 114.554 0.186 0.000 2.802 16 T HA 0.182 4.532 4.350 -0.001 0.000 0.305 16 T C 1.362 176.133 174.700 0.117 0.000 1.053 16 T CA -0.335 61.865 62.100 0.168 0.000 1.058 16 T CB 0.760 69.669 68.868 0.068 0.000 0.988 16 T HN 0.573 nan 8.240 nan 0.000 0.539 17 R N 1.019 121.491 120.500 -0.047 0.000 2.096 17 R HA -0.148 4.192 4.340 -0.001 0.000 0.240 17 R C 2.818 178.752 176.300 -0.612 0.000 1.139 17 R CA 1.566 57.329 56.100 -0.562 0.000 0.952 17 R CB -1.089 29.000 30.300 -0.351 0.000 0.854 17 R HN 0.841 nan 8.270 nan 0.000 0.436 18 A N 1.268 123.932 122.820 -0.261 0.000 1.933 18 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 18 A C 1.863 179.386 177.584 -0.102 0.000 1.175 18 A CA 1.430 53.361 52.037 -0.177 0.000 0.628 18 A CB -0.318 18.630 19.000 -0.088 0.000 0.814 18 A HN 0.355 nan 8.150 nan 0.000 0.444 19 E N -0.721 119.468 120.200 -0.018 0.000 2.268 19 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 19 E C 1.445 178.184 176.600 0.231 0.000 0.995 19 E CA 1.031 57.490 56.400 0.099 0.000 0.836 19 E CB -0.158 29.619 29.700 0.128 0.000 0.763 19 E HN 1.045 nan 8.360 nan 0.000 0.491 20 W N -0.178 121.202 121.300 0.133 0.000 3.239 20 W HA 0.339 4.998 4.660 -0.001 0.000 0.368 20 W C -0.163 176.410 176.519 0.090 0.000 1.154 20 W CA -0.435 56.998 57.345 0.147 0.000 1.860 20 W CB -0.457 29.137 29.460 0.224 0.000 1.094 20 W HN -0.034 nan 8.180 nan 0.000 0.643 21 N N 1.666 120.330 118.700 -0.060 0.000 2.740 21 N HA -0.221 4.518 4.740 -0.001 0.000 0.248 21 N C -0.065 175.304 175.510 -0.236 0.000 1.062 21 N CA 0.815 53.801 53.050 -0.106 0.000 0.704 21 N CB -1.242 37.262 38.487 0.028 0.000 0.968 21 N HN 0.360 nan 8.380 nan 0.000 0.547 22 A N 0.540 122.918 122.820 -0.737 0.000 2.507 22 A HA 0.243 4.562 4.320 -0.001 0.000 0.235 22 A C 0.650 178.028 177.584 -0.344 0.000 1.070 22 A CA 0.254 51.756 52.037 -0.892 0.000 0.768 22 A CB 0.359 18.450 19.000 -1.514 0.000 1.011 22 A HN 0.402 nan 8.150 nan 0.000 0.502 23 K N 2.079 122.383 120.400 -0.161 0.000 2.202 23 K HA 0.337 4.656 4.320 -0.001 0.000 0.264 23 K C -2.341 174.207 176.600 -0.087 0.000 1.010 23 K CA -1.395 54.844 56.287 -0.080 0.000 0.940 23 K CB 0.384 32.881 32.500 -0.005 0.000 0.983 23 K HN 0.567 nan 8.250 nan 0.000 0.475 24 P HA 0.158 nan 4.420 nan 0.000 0.274 24 P C -2.508 174.785 177.300 -0.011 0.000 1.246 24 P CA -1.244 61.829 63.100 -0.045 0.000 0.795 24 P CB -0.032 31.645 31.700 -0.038 0.000 1.006 25 P HA 0.040 nan 4.420 nan 0.000 0.302 25 P C 0.224 177.531 177.300 0.011 0.000 1.301 25 P CA 0.562 63.672 63.100 0.017 0.000 0.770 25 P CB -0.552 31.155 31.700 0.012 0.000 1.458 26 G N -1.477 107.329 108.800 0.009 0.000 3.488 26 G HA2 0.027 3.987 3.960 -0.001 0.000 0.612 26 G HA3 0.027 3.987 3.960 -0.001 0.000 0.612 26 G C 0.094 174.995 174.900 0.002 0.000 1.622 26 G CA -0.321 44.784 45.100 0.007 0.000 1.268 26 G HN 0.588 nan 8.290 nan 0.000 0.593 27 A N 1.252 124.071 122.820 -0.003 0.000 2.445 27 A HA 0.621 4.940 4.320 -0.001 0.000 0.242 27 A C 0.622 178.198 177.584 -0.015 0.000 1.075 27 A CA 0.354 52.387 52.037 -0.008 0.000 0.777 27 A CB 0.287 19.282 19.000 -0.009 0.000 1.013 27 A HN 1.145 nan 8.150 nan 0.000 0.493 28 I N 1.451 122.011 120.570 -0.017 0.000 2.498 28 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 28 I C -0.667 175.437 176.117 -0.023 0.000 1.032 28 I CA -0.799 60.484 61.300 -0.028 0.000 1.073 28 I CB 1.948 39.932 38.000 -0.027 0.000 1.251 28 I HN 0.582 nan 8.210 nan 0.000 0.426 29 D N 3.802 124.182 120.400 -0.032 0.000 2.423 29 D HA 0.102 4.742 4.640 -0.001 0.000 0.238 29 D C 0.197 176.490 176.300 -0.012 0.000 1.142 29 D CA 0.309 54.295 54.000 -0.024 0.000 0.884 29 D CB 1.111 41.891 40.800 -0.034 0.000 1.199 29 D HN 0.565 nan 8.370 nan 0.000 0.438 30 S N 1.221 116.918 115.700 -0.005 0.000 2.617 30 S HA 0.611 5.080 4.470 -0.001 0.000 0.269 30 S C 0.095 174.698 174.600 0.005 0.000 1.292 30 S CA -0.760 57.443 58.200 0.004 0.000 1.010 30 S CB 1.351 64.553 63.200 0.003 0.000 0.944 30 S HN 0.396 nan 8.310 nan 0.000 0.536 31 M N 1.483 121.091 119.600 0.012 0.000 2.572 31 M HA 0.405 4.885 4.480 -0.001 0.000 0.299 31 M C -1.341 174.963 176.300 0.006 0.000 1.205 31 M CA -0.974 54.331 55.300 0.009 0.000 0.876 31 M CB 2.372 34.980 32.600 0.014 0.000 1.728 31 M HN 0.435 nan 8.290 nan 0.000 0.458 32 V N 1.868 121.785 119.914 0.005 0.000 2.432 32 V HA 0.288 4.408 4.120 -0.001 0.000 0.271 32 V C 0.404 176.501 176.094 0.004 0.000 1.046 32 V CA -0.342 61.962 62.300 0.006 0.000 0.945 32 V CB 0.948 32.775 31.823 0.007 0.000 0.992 32 V HN 0.962 nan 8.190 nan 0.000 0.471 33 T N 4.451 119.007 114.554 0.003 0.000 2.928 33 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 33 T C -2.283 172.423 174.700 0.010 0.000 1.008 33 T CA -1.797 60.304 62.100 0.002 0.000 1.057 33 T CB 1.573 70.441 68.868 -0.001 0.000 1.018 33 T HN 0.526 nan 8.240 nan 0.000 0.493 34 P HA 0.312 nan 4.420 nan 0.000 0.275 34 P C -0.604 176.707 177.300 0.017 0.000 1.227 34 P CA -0.589 62.520 63.100 0.015 0.000 0.781 34 P CB 0.601 32.316 31.700 0.026 0.000 0.906 35 L N 4.796 126.024 121.223 0.008 0.000 2.349 35 L HA 0.197 4.537 4.340 -0.001 0.000 0.275 35 L C -1.158 175.742 176.870 0.050 0.000 1.115 35 L CA -1.739 53.111 54.840 0.017 0.000 0.820 35 L CB 0.742 42.795 42.059 -0.010 0.000 1.135 35 L HN 0.260 nan 8.230 nan 0.000 0.445 36 P HA -0.019 nan 4.420 nan 0.000 0.229 36 P C -0.308 177.074 177.300 0.137 0.000 1.160 36 P CA 1.055 64.211 63.100 0.093 0.000 0.777 36 P CB 0.344 32.085 31.700 0.069 0.000 0.814 37 R N -0.590 119.987 120.500 0.127 0.000 2.725 37 R HA 0.764 5.104 4.340 -0.001 0.000 0.277 37 R C -1.025 175.360 176.300 0.142 0.000 0.987 37 R CA -0.914 55.285 56.100 0.165 0.000 0.901 37 R CB 2.412 32.805 30.300 0.156 0.000 1.207 37 R HN -0.172 nan 8.270 nan 0.000 0.463 38 A N 1.754 124.676 122.820 0.169 0.000 2.355 38 A HA 0.661 4.981 4.320 -0.001 0.000 0.317 38 A C -0.866 176.827 177.584 0.182 0.000 1.094 38 A CA -0.680 51.431 52.037 0.122 0.000 0.764 38 A CB 1.639 20.643 19.000 0.007 0.000 1.230 38 A HN 0.356 nan 8.150 nan 0.000 0.448 39 V N 4.122 124.119 119.914 0.139 0.000 2.487 39 V HA 0.360 4.479 4.120 -0.001 0.000 0.298 39 V C -0.671 175.438 176.094 0.025 0.000 1.028 39 V CA -0.528 61.843 62.300 0.119 0.000 0.860 39 V CB 1.491 33.399 31.823 0.141 0.000 0.991 39 V HN 0.721 nan 8.190 nan 0.000 0.427 40 I N 4.384 125.014 120.570 0.101 0.000 2.321 40 I HA 0.727 4.897 4.170 -0.001 0.000 0.291 40 I C 0.475 176.639 176.117 0.078 0.000 0.998 40 I CA -0.077 61.280 61.300 0.095 0.000 1.227 40 I CB 1.179 39.244 38.000 0.108 0.000 1.368 40 I HN 0.713 nan 8.210 nan 0.000 0.466 41 A N 6.562 129.385 122.820 0.005 0.000 2.387 41 A HA 0.837 5.156 4.320 -0.001 0.000 0.303 41 A C -0.689 177.014 177.584 0.199 0.000 1.145 41 A CA -0.420 51.652 52.037 0.059 0.000 0.801 41 A CB 1.473 20.334 19.000 -0.231 0.000 1.342 41 A HN 0.812 nan 8.150 nan 0.000 0.440 42 H N -1.538 117.636 119.070 0.175 0.000 2.710 42 H HA 0.604 5.159 4.556 -0.001 0.000 0.361 42 H C 0.647 176.050 175.328 0.125 0.000 1.175 42 H CA -0.312 55.863 56.048 0.211 0.000 1.206 42 H CB 0.291 30.249 29.762 0.326 0.000 1.750 42 H HN 0.551 nan 8.280 nan 0.000 0.553 43 T N -2.607 111.990 114.554 0.071 0.000 3.067 43 T HA 0.261 4.610 4.350 -0.001 0.000 0.261 43 T C 1.423 175.992 174.700 -0.217 0.000 1.110 43 T CA 1.061 63.149 62.100 -0.020 0.000 1.113 43 T CB -0.505 68.353 68.868 -0.015 0.000 0.917 43 T HN 1.356 nan 8.240 nan 0.000 0.499 44 A N 0.055 122.500 122.820 -0.625 0.000 3.383 44 A HA -0.006 4.313 4.320 -0.001 0.000 0.264 44 A C 1.144 178.485 177.584 -0.405 0.000 1.154 44 A CA 1.281 52.855 52.037 -0.772 0.000 1.179 44 A CB -2.282 16.430 19.000 -0.480 0.000 1.133 44 A HN 1.175 nan 8.150 nan 0.000 0.933 45 G N -0.943 107.674 108.800 -0.305 0.000 2.695 45 G HA2 0.645 4.604 3.960 -0.001 0.000 0.213 45 G HA3 0.645 4.604 3.960 -0.001 0.000 0.213 45 G C 0.696 175.484 174.900 -0.186 0.000 1.406 45 G CA 0.081 45.041 45.100 -0.235 0.000 1.049 45 G HN 1.596 nan 8.290 nan 0.000 0.573 46 G N -0.825 107.906 108.800 -0.115 0.000 2.544 46 G HA2 0.566 4.525 3.960 -0.001 0.000 0.242 46 G HA3 0.566 4.525 3.960 -0.001 0.000 0.242 46 G C 0.295 175.249 174.900 0.090 0.000 1.247 46 G CA 0.591 45.691 45.100 0.001 0.000 0.840 46 G HN 0.895 nan 8.290 nan 0.000 0.578 47 A N -0.180 122.654 122.820 0.023 0.000 2.287 47 A HA 0.617 4.936 4.320 -0.001 0.000 0.273 47 A C 0.607 178.133 177.584 -0.096 0.000 1.091 47 A CA 0.165 52.204 52.037 0.003 0.000 0.817 47 A CB 0.164 19.168 19.000 0.007 0.000 1.069 47 A HN 1.835 nan 8.150 nan 0.000 0.492 48 c N -1.925 116.576 118.600 -0.164 0.000 2.626 48 c HA 0.879 5.448 4.570 -0.001 0.000 0.310 48 c C 0.432 174.456 174.090 -0.110 0.000 1.191 48 c CA 0.059 56.201 56.329 -0.311 0.000 1.517 48 c CB 0.950 43.103 42.510 -0.595 0.000 2.102 48 c HN 1.437 nan 8.230 nan 0.000 0.479 49 A N 1.408 124.177 122.820 -0.085 0.000 2.635 49 A HA 0.587 4.906 4.320 -0.001 0.000 0.279 49 A C -0.160 177.418 177.584 -0.010 0.000 1.122 49 A CA 0.401 52.426 52.037 -0.020 0.000 0.965 49 A CB -0.218 18.780 19.000 -0.004 0.000 1.221 49 A HN 1.135 nan 8.150 nan 0.000 0.566 50 D N -2.743 117.644 120.400 -0.022 0.000 2.643 50 D HA 0.328 4.967 4.640 -0.001 0.000 0.283 50 D C -0.487 175.827 176.300 0.022 0.000 1.242 50 D CA -0.398 53.605 54.000 0.006 0.000 0.863 50 D CB 0.128 40.931 40.800 0.005 0.000 1.382 50 D HN -0.226 nan 8.370 nan 0.000 0.444 51 D N -0.399 120.031 120.400 0.049 0.000 2.219 51 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 51 D C 1.931 178.281 176.300 0.082 0.000 0.970 51 D CA 0.779 54.834 54.000 0.092 0.000 0.851 51 D CB 0.107 40.959 40.800 0.087 0.000 0.943 51 D HN 0.257 nan 8.370 nan 0.000 0.488 52 V N 0.971 120.914 119.914 0.049 0.000 2.283 52 V HA -0.196 3.924 4.120 -0.001 0.000 0.243 52 V C 2.728 178.836 176.094 0.025 0.000 1.039 52 V CA 2.139 64.467 62.300 0.046 0.000 1.016 52 V CB -1.006 30.840 31.823 0.038 0.000 0.650 52 V HN 0.351 nan 8.190 nan 0.000 0.449 53 T N -2.670 111.874 114.554 -0.018 0.000 2.857 53 T HA -0.202 4.148 4.350 -0.001 0.000 0.266 53 T C 1.920 176.511 174.700 -0.181 0.000 1.048 53 T CA 1.660 63.716 62.100 -0.072 0.000 1.139 53 T CB -0.996 67.784 68.868 -0.146 0.000 0.874 53 T HN 0.434 nan 8.240 nan 0.000 0.455 54 c N 2.391 120.883 118.600 -0.180 0.000 2.425 54 c HA -0.022 4.547 4.570 -0.001 0.000 0.277 54 c C 3.476 177.362 174.090 -0.342 0.000 1.280 54 c CA 1.100 57.271 56.329 -0.264 0.000 1.744 54 c CB -1.333 41.105 42.510 -0.120 0.000 1.989 54 c HN 0.842 nan 8.230 nan 0.000 0.491 55 S N 0.614 116.231 115.700 -0.138 0.000 2.383 55 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 55 S C 1.775 176.368 174.600 -0.012 0.000 1.026 55 S CA 1.693 59.856 58.200 -0.062 0.000 0.981 55 S CB -0.541 62.754 63.200 0.158 0.000 0.818 55 S HN 0.582 nan 8.310 nan 0.000 0.472 56 Q N 1.184 121.008 119.800 0.039 0.000 2.119 56 Q HA -0.052 4.287 4.340 -0.001 0.000 0.201 56 Q C 1.932 177.986 176.000 0.090 0.000 0.972 56 Q CA 1.761 57.618 55.803 0.090 0.000 0.847 56 Q CB -0.737 28.069 28.738 0.113 0.000 0.903 56 Q HN 0.843 nan 8.270 nan 0.000 0.433 57 H N -1.211 117.784 119.070 -0.125 0.000 2.387 57 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 57 H C 1.731 176.932 175.328 -0.211 0.000 1.090 57 H CA 1.212 57.170 56.048 -0.151 0.000 1.332 57 H CB 0.225 29.887 29.762 -0.168 0.000 1.386 57 H HN 0.293 nan 8.280 nan 0.000 0.516 58 M N 0.441 119.898 119.600 -0.238 0.000 2.086 58 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 58 M C 2.282 178.459 176.300 -0.205 0.000 1.067 58 M CA 1.434 56.432 55.300 -0.503 0.000 1.116 58 M CB -0.776 31.173 32.600 -1.084 0.000 1.348 58 M HN 0.253 nan 8.290 nan 0.000 0.407 59 R N -0.185 120.354 120.500 0.065 0.000 2.096 59 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 59 R C 1.896 178.279 176.300 0.138 0.000 1.127 59 R CA 1.227 57.478 56.100 0.251 0.000 0.968 59 R CB -0.389 30.060 30.300 0.248 0.000 0.861 59 R HN 0.431 nan 8.270 nan 0.000 0.440 60 N N 0.908 119.640 118.700 0.052 0.000 2.188 60 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 60 N C 1.672 177.212 175.510 0.051 0.000 1.018 60 N CA 0.833 53.897 53.050 0.022 0.000 0.858 60 N CB -0.259 38.183 38.487 -0.076 0.000 0.989 60 N HN 0.083 nan 8.380 nan 0.000 0.426 61 L N 1.583 122.817 121.223 0.018 0.000 2.027 61 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 61 L C 2.381 179.350 176.870 0.165 0.000 1.074 61 L CA 1.665 56.549 54.840 0.074 0.000 0.745 61 L CB -0.873 41.201 42.059 0.025 0.000 0.898 61 L HN 0.206 nan 8.230 nan 0.000 0.433 62 Q N -0.430 119.467 119.800 0.161 0.000 2.061 62 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 62 Q C 1.974 178.079 176.000 0.174 0.000 0.984 62 Q CA 2.459 58.396 55.803 0.223 0.000 0.846 62 Q CB -0.220 28.734 28.738 0.360 0.000 0.902 62 Q HN 0.725 nan 8.270 nan 0.000 0.421 63 N N -0.676 118.118 118.700 0.158 0.000 2.120 63 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 63 N C 1.636 177.199 175.510 0.088 0.000 1.024 63 N CA 1.047 54.162 53.050 0.109 0.000 0.852 63 N CB -0.218 38.329 38.487 0.099 0.000 1.003 63 N HN 0.219 nan 8.380 nan 0.000 0.424 64 F N 2.182 122.121 119.950 -0.018 0.000 2.102 64 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 64 F C 2.440 178.180 175.800 -0.101 0.000 1.105 64 F CA 1.424 59.390 58.000 -0.056 0.000 1.239 64 F CB -0.092 38.871 39.000 -0.062 0.000 0.991 64 F HN 0.011 nan 8.300 nan 0.000 0.474 65 Q N -0.242 119.558 119.800 0.000 0.000 2.119 65 Q HA -0.202 4.138 4.340 -0.001 0.000 0.201 65 Q C 2.267 178.097 176.000 -0.282 0.000 0.972 65 Q CA 1.902 57.561 55.803 -0.240 0.000 0.847 65 Q CB -0.211 28.560 28.738 0.055 0.000 0.903 65 Q HN 0.522 nan 8.270 nan 0.000 0.433 66 M N -0.593 118.960 119.600 -0.078 0.000 2.193 66 M HA -0.104 4.376 4.480 -0.001 0.000 0.265 66 M C 2.395 178.627 176.300 -0.114 0.000 1.071 66 M CA 1.001 56.279 55.300 -0.036 0.000 1.140 66 M CB -0.078 32.543 32.600 0.035 0.000 1.369 66 M HN 0.055 nan 8.290 nan 0.000 0.423 67 S N -0.054 115.556 115.700 -0.149 0.000 2.371 67 S HA -0.031 4.439 4.470 -0.001 0.000 0.221 67 S C 1.964 176.407 174.600 -0.261 0.000 1.036 67 S CA 0.881 58.985 58.200 -0.159 0.000 0.965 67 S CB 0.145 63.283 63.200 -0.104 0.000 0.845 67 S HN 0.229 nan 8.310 nan 0.000 0.475 68 K N 0.920 121.035 120.400 -0.476 0.000 2.141 68 K HA 0.199 4.518 4.320 -0.001 0.000 0.202 68 K C 2.131 178.397 176.600 -0.556 0.000 1.045 68 K CA 0.803 56.740 56.287 -0.584 0.000 0.971 68 K CB -0.603 31.282 32.500 -1.024 0.000 0.795 68 K HN 0.449 nan 8.250 nan 0.000 0.459 69 Q N 0.943 120.309 119.800 -0.722 0.000 2.432 69 Q HA 0.037 4.376 4.340 -0.001 0.000 0.205 69 Q C -0.358 175.363 176.000 -0.465 0.000 0.945 69 Q CA 0.108 55.499 55.803 -0.687 0.000 0.924 69 Q CB 0.292 28.328 28.738 -1.171 0.000 1.016 69 Q HN 0.085 nan 8.270 nan 0.000 0.503 70 K N -0.662 119.548 120.400 -0.318 0.000 3.230 70 K HA -0.186 4.134 4.320 -0.001 0.000 0.285 70 K C -0.591 176.062 176.600 0.089 0.000 1.196 70 K CA 0.748 56.975 56.287 -0.099 0.000 0.838 70 K CB -2.679 29.784 32.500 -0.063 0.000 1.262 70 K HN 0.292 nan 8.250 nan 0.000 0.492 71 F N 0.703 120.616 119.950 -0.062 0.000 2.496 71 F HA -0.035 4.491 4.527 -0.001 0.000 0.344 71 F C 2.175 177.955 175.800 -0.034 0.000 1.155 71 F CA -0.301 57.672 58.000 -0.045 0.000 1.302 71 F CB 0.577 39.553 39.000 -0.039 0.000 1.159 71 F HN -0.077 nan 8.300 nan 0.000 0.595 72 S N -0.325 115.470 115.700 0.158 0.000 2.447 72 S HA -0.108 4.361 4.470 -0.001 0.000 0.233 72 S C -0.081 174.569 174.600 0.082 0.000 1.006 72 S CA 0.879 59.125 58.200 0.077 0.000 0.957 72 S CB -0.256 62.958 63.200 0.023 0.000 0.773 72 S HN 0.640 nan 8.310 nan 0.000 0.507 73 D N -1.549 118.925 120.400 0.122 0.000 2.725 73 D HA 0.255 4.895 4.640 -0.001 0.000 0.292 73 D C -0.911 175.501 176.300 0.185 0.000 1.288 73 D CA -0.751 53.323 54.000 0.123 0.000 0.784 73 D CB 0.601 41.442 40.800 0.069 0.000 1.308 73 D HN -0.022 nan 8.370 nan 0.000 0.429 74 I N 0.892 121.587 120.570 0.208 0.000 2.948 74 I HA 0.158 4.327 4.170 -0.001 0.000 0.303 74 I C 1.555 177.746 176.117 0.123 0.000 1.224 74 I CA 0.966 62.403 61.300 0.228 0.000 1.442 74 I CB 0.847 39.007 38.000 0.266 0.000 1.328 74 I HN 0.578 nan 8.210 nan 0.000 0.578 75 G N 6.402 115.250 108.800 0.080 0.000 2.712 75 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.212 75 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.212 75 G C 0.043 174.696 174.900 -0.412 0.000 1.142 75 G CA 0.155 45.115 45.100 -0.233 0.000 0.789 75 G HN 0.580 nan 8.290 nan 0.000 0.535 76 Y N -1.343 118.958 120.300 0.002 0.000 2.528 76 Y HA 0.434 4.984 4.550 -0.000 0.000 0.335 76 Y C 1.472 177.223 175.900 -0.248 0.000 1.093 76 Y CA -1.031 57.003 58.100 -0.111 0.000 1.134 76 Y CB 1.306 39.728 38.460 -0.063 0.000 1.253 76 Y HN -0.006 nan 8.280 nan 0.000 0.478 77 H N 0.355 119.515 119.070 0.150 0.000 2.448 77 H HA 0.063 4.618 4.556 -0.001 0.000 0.292 77 H C -0.803 174.296 175.328 -0.381 0.000 1.035 77 H CA 1.192 57.166 56.048 -0.123 0.000 1.349 77 H CB 0.351 30.035 29.762 -0.130 0.000 1.425 77 H HN 0.530 nan 8.280 nan 0.000 0.539 78 Y N -0.553 119.867 120.300 0.201 0.000 2.534 78 Y HA 0.406 4.955 4.550 -0.001 0.000 0.345 78 Y C -0.892 175.012 175.900 0.006 0.000 1.031 78 Y CA -0.975 57.185 58.100 0.099 0.000 1.022 78 Y CB 1.899 40.384 38.460 0.043 0.000 1.292 78 Y HN -0.218 nan 8.280 nan 0.000 0.459 79 L N 3.500 124.820 121.223 0.162 0.000 2.370 79 L HA 0.642 4.982 4.340 -0.001 0.000 0.266 79 L C -1.070 175.814 176.870 0.023 0.000 1.002 79 L CA -0.475 54.365 54.840 -0.000 0.000 0.818 79 L CB 2.287 44.308 42.059 -0.063 0.000 1.325 79 L HN 0.462 nan 8.230 nan 0.000 0.418 80 I N 1.293 121.790 120.570 -0.121 0.000 2.410 80 I HA 0.489 4.658 4.170 -0.001 0.000 0.286 80 I C 0.494 176.606 176.117 -0.009 0.000 1.009 80 I CA -0.500 60.711 61.300 -0.149 0.000 1.111 80 I CB 1.730 39.384 38.000 -0.577 0.000 1.262 80 I HN 0.671 nan 8.210 nan 0.000 0.443 81 G N 3.086 111.968 108.800 0.136 0.000 2.537 81 G HA2 0.352 4.311 3.960 -0.001 0.000 0.273 81 G HA3 0.352 4.311 3.960 -0.001 0.000 0.273 81 G C 1.001 175.969 174.900 0.114 0.000 1.189 81 G CA -0.231 44.944 45.100 0.125 0.000 0.881 81 G HN 0.816 nan 8.290 nan 0.000 0.535 82 G N 0.239 109.106 108.800 0.111 0.000 2.559 82 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 82 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 82 G C 1.357 176.301 174.900 0.074 0.000 1.126 82 G CA 0.906 46.077 45.100 0.118 0.000 0.778 82 G HN 0.671 nan 8.290 nan 0.000 0.543 83 N N 0.304 119.043 118.700 0.064 0.000 2.521 83 N HA 0.137 4.876 4.740 -0.001 0.000 0.188 83 N C 1.570 177.102 175.510 0.037 0.000 1.146 83 N CA 0.823 53.904 53.050 0.050 0.000 0.893 83 N CB -0.354 38.170 38.487 0.062 0.000 0.975 83 N HN 0.433 nan 8.380 nan 0.000 0.451 84 G N -0.416 108.407 108.800 0.039 0.000 2.179 84 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 84 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 84 G C -0.215 174.663 174.900 -0.038 0.000 0.977 84 G CA 0.248 45.350 45.100 0.003 0.000 0.641 84 G HN 0.485 nan 8.290 nan 0.000 0.533 85 K N -0.003 120.380 120.400 -0.028 0.000 2.118 85 K HA 0.588 4.908 4.320 -0.001 0.000 0.267 85 K C -0.007 176.472 176.600 -0.202 0.000 0.991 85 K CA -0.642 55.546 56.287 -0.165 0.000 0.916 85 K CB 2.248 34.578 32.500 -0.284 0.000 1.041 85 K HN 0.015 nan 8.250 nan 0.000 0.455 86 V N 3.836 123.578 119.914 -0.287 0.000 2.370 86 V HA 0.231 4.350 4.120 -0.001 0.000 0.283 86 V C -1.017 174.935 176.094 -0.238 0.000 1.023 86 V CA -0.754 61.443 62.300 -0.173 0.000 0.857 86 V CB 0.279 32.007 31.823 -0.159 0.000 0.985 86 V HN 0.548 nan 8.190 nan 0.000 0.443 87 Y N 2.131 122.451 120.300 0.033 0.000 2.360 87 Y HA 0.399 4.948 4.550 -0.001 0.000 0.337 87 Y C 0.561 176.584 175.900 0.204 0.000 1.039 87 Y CA -0.728 57.402 58.100 0.049 0.000 1.109 87 Y CB 1.214 39.506 38.460 -0.280 0.000 1.201 87 Y HN 0.638 nan 8.280 nan 0.000 0.458 88 E N 1.936 122.423 120.200 0.477 0.000 2.316 88 E HA 0.383 4.733 4.350 -0.001 0.000 0.275 88 E C 0.073 176.940 176.600 0.444 0.000 1.029 88 E CA -0.010 56.614 56.400 0.373 0.000 0.871 88 E CB 0.640 30.531 29.700 0.317 0.000 1.022 88 E HN 0.937 nan 8.360 nan 0.000 0.418 89 G N 4.240 113.142 108.800 0.170 0.000 3.392 89 G HA2 0.231 4.190 3.960 -0.001 0.000 0.188 89 G HA3 0.231 4.190 3.960 -0.001 0.000 0.188 89 G C -0.352 174.604 174.900 0.092 0.000 1.485 89 G CA -0.636 44.588 45.100 0.207 0.000 0.943 89 G HN 0.532 nan 8.290 nan 0.000 0.627 90 R N 0.227 120.728 120.500 0.001 0.000 2.734 90 R HA 0.316 4.655 4.340 -0.001 0.000 0.266 90 R C 0.491 176.838 176.300 0.077 0.000 1.044 90 R CA 0.034 56.133 56.100 -0.000 0.000 1.128 90 R CB 0.589 30.821 30.300 -0.113 0.000 1.010 90 R HN 0.374 nan 8.270 nan 0.000 0.461 91 S N 1.673 117.425 115.700 0.086 0.000 2.560 91 S HA 0.059 4.528 4.470 -0.001 0.000 0.284 91 S C -1.540 173.157 174.600 0.162 0.000 1.327 91 S CA -1.386 56.863 58.200 0.081 0.000 1.055 91 S CB 0.662 63.892 63.200 0.051 0.000 0.868 91 S HN 0.345 nan 8.310 nan 0.000 0.506 92 P HA -0.053 nan 4.420 nan 0.000 0.221 92 P C 0.803 178.070 177.300 -0.056 0.000 1.145 92 P CA 0.921 63.946 63.100 -0.126 0.000 0.795 92 P CB -0.048 31.601 31.700 -0.086 0.000 0.775 93 S N -2.655 113.054 115.700 0.014 0.000 2.671 93 S HA 0.120 4.589 4.470 -0.001 0.000 0.220 93 S C 0.605 175.232 174.600 0.045 0.000 0.951 93 S CA -0.166 58.047 58.200 0.021 0.000 0.932 93 S CB -0.543 62.667 63.200 0.016 0.000 0.777 93 S HN 0.204 nan 8.310 nan 0.000 0.508 94 Q N 1.622 121.480 119.800 0.097 0.000 2.322 94 Q HA 0.380 4.719 4.340 -0.001 0.000 0.265 94 Q C -0.394 175.705 176.000 0.166 0.000 0.985 94 Q CA -0.638 55.222 55.803 0.095 0.000 0.849 94 Q CB 1.875 30.656 28.738 0.071 0.000 1.274 94 Q HN 0.298 nan 8.270 nan 0.000 0.449 95 R N 1.192 121.733 120.500 0.069 0.000 2.583 95 R HA 0.095 4.435 4.340 -0.001 0.000 0.274 95 R C 0.158 176.447 176.300 -0.018 0.000 0.998 95 R CA 0.324 56.447 56.100 0.038 0.000 1.081 95 R CB 0.317 30.587 30.300 -0.050 0.000 0.940 95 R HN 0.821 nan 8.270 nan 0.000 0.413 96 G N 1.159 109.946 108.800 -0.021 0.000 2.588 96 G HA2 0.459 4.418 3.960 -0.001 0.000 0.281 96 G HA3 0.459 4.418 3.960 -0.001 0.000 0.281 96 G C -1.043 173.578 174.900 -0.465 0.000 1.236 96 G CA -0.153 44.815 45.100 -0.220 0.000 0.969 96 G HN 0.720 nan 8.290 nan 0.000 0.504 97 A N -0.233 122.263 122.820 -0.539 0.000 2.943 97 A HA 0.604 4.924 4.320 -0.001 0.000 0.327 97 A C -0.352 176.880 177.584 -0.588 0.000 1.141 97 A CA -0.527 51.044 52.037 -0.776 0.000 0.773 97 A CB -0.133 18.098 19.000 -1.281 0.000 1.143 97 A HN 1.232 nan 8.150 nan 0.000 0.463 98 F N -2.119 117.642 119.950 -0.315 0.000 3.021 98 F HA 0.600 5.127 4.527 0.000 0.000 0.376 98 F C 0.710 176.618 175.800 0.180 0.000 1.075 98 F CA 0.273 58.212 58.000 -0.101 0.000 1.073 98 F CB 0.333 39.152 39.000 -0.301 0.000 1.243 98 F HN 0.407 nan 8.300 nan 0.000 0.540 99 A N 0.392 123.093 122.820 -0.198 0.000 2.622 99 A HA 0.670 4.989 4.320 -0.001 0.000 0.283 99 A C 1.442 178.985 177.584 -0.069 0.000 0.998 99 A CA 0.285 52.329 52.037 0.012 0.000 0.985 99 A CB -0.832 18.211 19.000 0.071 0.000 1.236 99 A HN 1.098 nan 8.150 nan 0.000 0.559 100 G N 1.701 110.426 108.800 -0.124 0.000 2.660 100 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.321 100 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.321 100 G C -0.544 174.298 174.900 -0.097 0.000 1.246 100 G CA 0.750 45.796 45.100 -0.091 0.000 1.000 100 G HN 0.436 nan 8.290 nan 0.000 0.550 101 P HA -0.030 nan 4.420 nan 0.000 0.223 101 P C 0.945 178.219 177.300 -0.043 0.000 1.144 101 P CA 1.554 64.629 63.100 -0.042 0.000 0.783 101 P CB -0.160 31.529 31.700 -0.018 0.000 0.771 102 N N -0.500 118.175 118.700 -0.042 0.000 2.268 102 N HA 0.029 4.769 4.740 -0.001 0.000 0.204 102 N C 1.126 176.587 175.510 -0.081 0.000 1.124 102 N CA -0.045 52.993 53.050 -0.019 0.000 0.838 102 N CB -0.464 38.050 38.487 0.045 0.000 0.994 102 N HN 0.091 nan 8.380 nan 0.000 0.489 103 N N 1.177 119.754 118.700 -0.205 0.000 2.289 103 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 103 N C -0.250 175.166 175.510 -0.157 0.000 1.016 103 N CA 0.800 53.628 53.050 -0.370 0.000 0.872 103 N CB -0.118 38.120 38.487 -0.415 0.000 0.973 103 N HN 0.244 nan 8.380 nan 0.000 0.433 104 D N -0.129 120.224 120.400 -0.078 0.000 2.488 104 D HA 0.202 4.841 4.640 -0.001 0.000 0.238 104 D C 1.284 177.596 176.300 0.020 0.000 1.138 104 D CA 0.833 54.818 54.000 -0.026 0.000 0.873 104 D CB 0.121 40.910 40.800 -0.017 0.000 1.183 104 D HN 0.309 nan 8.370 nan 0.000 0.458 105 G N 1.462 110.280 108.800 0.030 0.000 2.225 105 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.267 105 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.267 105 G C -0.039 174.909 174.900 0.080 0.000 1.024 105 G CA 0.427 45.554 45.100 0.045 0.000 0.784 105 G HN 0.454 nan 8.290 nan 0.000 0.507 106 S N -0.750 115.025 115.700 0.126 0.000 2.561 106 S HA 0.588 5.058 4.470 -0.001 0.000 0.303 106 S C -0.369 174.396 174.600 0.274 0.000 1.110 106 S CA -0.686 57.655 58.200 0.234 0.000 1.034 106 S CB 2.081 65.506 63.200 0.375 0.000 1.010 106 S HN 0.711 nan 8.310 nan 0.000 0.482 107 L N 3.898 125.208 121.223 0.145 0.000 2.278 107 L HA 0.606 4.946 4.340 -0.001 0.000 0.287 107 L C 0.484 177.508 176.870 0.256 0.000 1.072 107 L CA 0.311 55.193 54.840 0.070 0.000 0.819 107 L CB 0.071 42.128 42.059 -0.003 0.000 1.176 107 L HN 0.746 nan 8.230 nan 0.000 0.435 108 G N 6.602 115.707 108.800 0.509 0.000 2.319 108 G HA2 0.570 4.530 3.960 -0.001 0.000 0.308 108 G HA3 0.570 4.530 3.960 -0.001 0.000 0.308 108 G C -0.721 174.248 174.900 0.115 0.000 1.117 108 G CA -0.407 44.636 45.100 -0.094 0.000 0.903 108 G HN 0.598 nan 8.290 nan 0.000 0.436 109 I N 2.000 122.551 120.570 -0.031 0.000 2.410 109 I HA 0.501 4.670 4.170 -0.001 0.000 0.286 109 I C 0.241 176.227 176.117 -0.218 0.000 1.009 109 I CA -0.705 60.584 61.300 -0.019 0.000 1.111 109 I CB 2.141 40.168 38.000 0.044 0.000 1.262 109 I HN 0.529 nan 8.210 nan 0.000 0.443 110 A N 6.486 129.071 122.820 -0.392 0.000 2.303 110 A HA 0.744 5.063 4.320 -0.001 0.000 0.320 110 A C -0.941 176.558 177.584 -0.143 0.000 1.192 110 A CA -0.359 51.411 52.037 -0.445 0.000 0.821 110 A CB 0.442 18.776 19.000 -1.110 0.000 1.188 110 A HN 0.497 nan 8.150 nan 0.000 0.492 111 F N 1.959 121.890 119.950 -0.031 0.000 2.427 111 F HA 0.328 4.854 4.527 -0.001 0.000 0.352 111 F C 0.690 176.622 175.800 0.220 0.000 1.100 111 F CA -0.018 58.037 58.000 0.092 0.000 1.191 111 F CB 0.890 39.919 39.000 0.049 0.000 1.128 111 F HN 0.373 nan 8.300 nan 0.000 0.533 112 I N 3.571 124.326 120.570 0.308 0.000 2.452 112 I HA 0.465 4.635 4.170 -0.001 0.000 0.287 112 I C 0.719 177.036 176.117 0.333 0.000 1.079 112 I CA 0.407 61.835 61.300 0.213 0.000 1.387 112 I CB -0.215 37.829 38.000 0.073 0.000 1.404 112 I HN 0.792 nan 8.210 nan 0.000 0.522 113 G N 5.575 114.425 108.800 0.083 0.000 2.331 113 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.402 113 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.402 113 G C -1.571 172.905 174.900 -0.707 0.000 1.275 113 G CA -0.854 44.060 45.100 -0.310 0.000 1.003 113 G HN 0.590 nan 8.290 nan 0.000 0.500 114 N N -0.156 117.926 118.700 -1.030 0.000 2.442 114 N HA 0.615 5.354 4.740 -0.001 0.000 0.274 114 N C -0.854 174.212 175.510 -0.740 0.000 1.002 114 N CA -0.647 51.987 53.050 -0.693 0.000 0.910 114 N CB 0.976 39.226 38.487 -0.395 0.000 1.244 114 N HN 0.364 nan 8.380 nan 0.000 0.492 115 F N 1.597 121.763 119.950 0.361 0.000 2.855 115 F HA 0.346 4.873 4.527 -0.001 0.000 0.317 115 F C 1.704 177.520 175.800 0.027 0.000 1.169 115 F CA -0.507 57.556 58.000 0.104 0.000 1.299 115 F CB 0.756 39.753 39.000 -0.004 0.000 0.962 115 F HN 0.356 nan 8.300 nan 0.000 0.506 116 E N 0.895 121.171 120.200 0.127 0.000 2.072 116 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 116 E C 1.289 177.915 176.600 0.044 0.000 0.985 116 E CA 1.465 57.902 56.400 0.062 0.000 0.801 116 E CB 0.169 29.904 29.700 0.058 0.000 0.750 116 E HN 0.613 nan 8.360 nan 0.000 0.452 117 E N -0.423 119.805 120.200 0.046 0.000 2.485 117 E HA 0.065 4.414 4.350 -0.001 0.000 0.213 117 E C 0.476 177.104 176.600 0.046 0.000 0.923 117 E CA -0.131 56.288 56.400 0.032 0.000 1.054 117 E CB 0.785 30.494 29.700 0.014 0.000 1.077 117 E HN 0.058 nan 8.360 nan 0.000 0.509 118 R N -0.011 120.543 120.500 0.090 0.000 2.771 118 R HA 0.750 5.090 4.340 -0.001 0.000 0.274 118 R C -0.850 175.570 176.300 0.199 0.000 0.987 118 R CA -0.845 55.322 56.100 0.111 0.000 0.908 118 R CB 1.282 31.644 30.300 0.104 0.000 1.213 118 R HN -0.100 nan 8.270 nan 0.000 0.468 119 A N 2.728 125.605 122.820 0.095 0.000 2.366 119 A HA 0.469 4.788 4.320 -0.001 0.000 0.249 119 A C -2.110 175.443 177.584 -0.052 0.000 1.084 119 A CA -1.416 50.609 52.037 -0.019 0.000 0.794 119 A CB -0.273 18.682 19.000 -0.076 0.000 1.034 119 A HN 0.618 nan 8.150 nan 0.000 0.491 120 P HA 0.043 nan 4.420 nan 0.000 0.270 120 P C -0.402 176.825 177.300 -0.122 0.000 1.227 120 P CA -0.331 62.429 63.100 -0.567 0.000 0.788 120 P CB 0.305 31.488 31.700 -0.862 0.000 0.926 121 N N 1.117 119.821 118.700 0.006 0.000 2.374 121 N HA -0.059 4.680 4.740 -0.001 0.000 0.241 121 N C 1.247 176.778 175.510 0.034 0.000 1.262 121 N CA 0.080 53.154 53.050 0.040 0.000 0.880 121 N CB 0.163 38.689 38.487 0.066 0.000 1.105 121 N HN 0.464 nan 8.380 nan 0.000 0.438 122 K N 1.472 121.888 120.400 0.027 0.000 2.074 122 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 122 K C 0.739 177.357 176.600 0.029 0.000 1.048 122 K CA 1.641 57.942 56.287 0.024 0.000 0.926 122 K CB 0.092 32.599 32.500 0.011 0.000 0.713 122 K HN 0.392 nan 8.250 nan 0.000 0.444 123 E N 0.274 120.490 120.200 0.027 0.000 2.110 123 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 123 E C 1.804 178.421 176.600 0.028 0.000 0.988 123 E CA 1.407 57.816 56.400 0.016 0.000 0.804 123 E CB -0.204 29.504 29.700 0.012 0.000 0.745 123 E HN 0.477 nan 8.360 nan 0.000 0.458 124 A N 0.372 123.236 122.820 0.073 0.000 1.898 124 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 124 A C 2.160 179.883 177.584 0.231 0.000 1.181 124 A CA 0.988 53.097 52.037 0.120 0.000 0.620 124 A CB -0.593 18.538 19.000 0.218 0.000 0.819 124 A HN 0.186 nan 8.150 nan 0.000 0.442 125 L N -0.401 120.982 121.223 0.267 0.000 2.046 125 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 125 L C 2.117 179.035 176.870 0.079 0.000 1.077 125 L CA 1.428 56.446 54.840 0.298 0.000 0.747 125 L CB -0.728 41.451 42.059 0.199 0.000 0.896 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 D N 0.373 120.775 120.400 0.004 0.000 2.104 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 126 D C 2.258 178.499 176.300 -0.098 0.000 0.994 126 D CA 1.607 55.563 54.000 -0.074 0.000 0.830 126 D CB -0.134 40.632 40.800 -0.056 0.000 0.959 126 D HN 0.319 nan 8.370 nan 0.000 0.452 127 A N 1.036 123.811 122.820 -0.074 0.000 1.908 127 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 127 A C 2.326 179.817 177.584 -0.155 0.000 1.181 127 A CA 2.460 54.427 52.037 -0.117 0.000 0.627 127 A CB -0.784 18.144 19.000 -0.120 0.000 0.818 127 A HN 0.249 nan 8.150 nan 0.000 0.445 128 A N -0.158 122.592 122.820 -0.117 0.000 1.902 128 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 128 A C 2.110 179.603 177.584 -0.152 0.000 1.181 128 A CA 1.882 53.870 52.037 -0.082 0.000 0.623 128 A CB -0.442 18.716 19.000 0.263 0.000 0.818 128 A HN 0.563 nan 8.150 nan 0.000 0.443 129 K N -0.309 119.915 120.400 -0.294 0.000 2.097 129 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 129 K C 1.943 178.410 176.600 -0.221 0.000 1.050 129 K CA 1.615 57.671 56.287 -0.385 0.000 0.938 129 K CB -0.171 32.027 32.500 -0.504 0.000 0.718 129 K HN 0.616 nan 8.250 nan 0.000 0.442 130 E N 0.756 120.844 120.200 -0.186 0.000 2.106 130 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 130 E C 1.909 178.411 176.600 -0.162 0.000 0.984 130 E CA 0.691 57.002 56.400 -0.149 0.000 0.806 130 E CB -0.030 29.592 29.700 -0.131 0.000 0.750 130 E HN 0.101 nan 8.360 nan 0.000 0.458 131 L N 0.834 121.936 121.223 -0.202 0.000 2.046 131 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 131 L C 1.928 178.655 176.870 -0.237 0.000 1.077 131 L CA 1.525 56.201 54.840 -0.273 0.000 0.747 131 L CB -0.247 41.593 42.059 -0.365 0.000 0.896 131 L HN 0.117 nan 8.230 nan 0.000 0.432 132 L N -0.493 120.623 121.223 -0.179 0.000 2.017 132 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 132 L C 2.634 179.431 176.870 -0.122 0.000 1.073 132 L CA 1.826 56.564 54.840 -0.170 0.000 0.745 132 L CB -0.696 41.310 42.059 -0.088 0.000 0.894 132 L HN 0.443 nan 8.230 nan 0.000 0.432 133 E N 0.047 120.200 120.200 -0.078 0.000 2.085 133 E HA -0.326 4.023 4.350 -0.001 0.000 0.194 133 E C 2.198 178.766 176.600 -0.053 0.000 0.994 133 E CA 1.668 58.045 56.400 -0.038 0.000 0.801 133 E CB -0.017 29.654 29.700 -0.048 0.000 0.743 133 E HN 0.479 nan 8.360 nan 0.000 0.453 134 Q N -0.076 119.671 119.800 -0.088 0.000 2.084 134 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 134 Q C 2.039 177.998 176.000 -0.069 0.000 0.978 134 Q CA 1.530 57.285 55.803 -0.080 0.000 0.844 134 Q CB -0.201 28.470 28.738 -0.112 0.000 0.898 134 Q HN 0.333 nan 8.270 nan 0.000 0.426 135 A N -0.098 122.661 122.820 -0.102 0.000 1.933 135 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 135 A C 2.198 179.756 177.584 -0.044 0.000 1.175 135 A CA 1.551 53.547 52.037 -0.068 0.000 0.628 135 A CB -0.725 18.213 19.000 -0.104 0.000 0.814 135 A HN 0.313 nan 8.150 nan 0.000 0.444 136 V N 0.027 119.913 119.914 -0.046 0.000 2.295 136 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 136 V C 2.418 178.520 176.094 0.014 0.000 1.049 136 V CA 2.390 64.695 62.300 0.009 0.000 1.024 136 V CB -0.680 31.183 31.823 0.068 0.000 0.648 136 V HN 0.547 nan 8.190 nan 0.000 0.447 137 K N -0.304 120.097 120.400 0.003 0.000 2.209 137 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 137 K C 1.963 178.566 176.600 0.005 0.000 1.048 137 K CA 1.250 57.539 56.287 0.004 0.000 0.940 137 K CB -0.130 32.367 32.500 -0.005 0.000 0.729 137 K HN 0.546 nan 8.250 nan 0.000 0.451 138 Q N -0.635 119.167 119.800 0.004 0.000 2.320 138 Q HA 0.198 4.538 4.340 -0.001 0.000 0.201 138 Q C 0.170 176.180 176.000 0.017 0.000 0.910 138 Q CA 0.299 56.109 55.803 0.012 0.000 0.946 138 Q CB 0.778 29.527 28.738 0.018 0.000 1.062 138 Q HN 0.335 nan 8.270 nan 0.000 0.503 139 A N 0.526 123.355 122.820 0.015 0.000 2.860 139 A HA -0.315 4.004 4.320 -0.001 0.000 0.267 139 A C 1.152 178.744 177.584 0.015 0.000 1.421 139 A CA 1.291 53.338 52.037 0.017 0.000 0.831 139 A CB -1.904 17.106 19.000 0.017 0.000 1.041 139 A HN 0.564 nan 8.150 nan 0.000 0.623 140 Q N -2.243 117.565 119.800 0.013 0.000 2.302 140 Q HA 0.393 4.732 4.340 -0.001 0.000 0.202 140 Q C 0.478 176.470 176.000 -0.012 0.000 0.936 140 Q CA 1.157 56.965 55.803 0.009 0.000 0.886 140 Q CB 0.311 29.074 28.738 0.042 0.000 0.986 140 Q HN 0.853 nan 8.270 nan 0.000 0.487 141 L N 0.402 121.614 121.223 -0.019 0.000 2.408 141 L HA 0.336 4.676 4.340 -0.001 0.000 0.268 141 L C -0.608 176.281 176.870 0.030 0.000 0.986 141 L CA -1.206 53.613 54.840 -0.035 0.000 0.820 141 L CB 1.872 43.835 42.059 -0.161 0.000 1.303 141 L HN -0.080 nan 8.230 nan 0.000 0.411 142 V N 1.608 121.572 119.914 0.082 0.000 2.963 142 V HA 0.230 4.350 4.120 -0.001 0.000 0.306 142 V C 1.205 177.426 176.094 0.211 0.000 1.077 142 V CA 0.271 62.642 62.300 0.118 0.000 1.124 142 V CB 0.750 32.639 31.823 0.110 0.000 0.987 142 V HN 1.039 nan 8.190 nan 0.000 0.487 143 E N 3.085 123.378 120.200 0.154 0.000 2.051 143 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 143 E C 1.542 178.226 176.600 0.140 0.000 0.991 143 E CA 1.222 57.724 56.400 0.169 0.000 0.799 143 E CB -0.366 29.385 29.700 0.085 0.000 0.748 143 E HN 1.037 nan 8.360 nan 0.000 0.449 144 G N 1.281 110.127 108.800 0.077 0.000 3.581 144 G HA2 0.093 4.053 3.960 -0.001 0.000 0.255 144 G HA3 0.093 4.053 3.960 -0.001 0.000 0.255 144 G C -0.258 174.655 174.900 0.022 0.000 1.121 144 G CA -0.334 44.763 45.100 -0.004 0.000 1.739 144 G HN 0.252 nan 8.290 nan 0.000 0.646 145 Y N -0.933 119.387 120.300 0.034 0.000 2.314 145 Y HA 0.603 5.153 4.550 -0.001 0.000 0.334 145 Y C 0.242 176.166 175.900 0.040 0.000 1.266 145 Y CA -1.399 56.726 58.100 0.041 0.000 1.391 145 Y CB 0.915 39.409 38.460 0.057 0.000 1.306 145 Y HN -0.194 nan 8.280 nan 0.000 0.558 146 K N 3.376 123.904 120.400 0.212 0.000 2.211 146 K HA 0.344 4.663 4.320 -0.001 0.000 0.275 146 K C -1.311 175.454 176.600 0.275 0.000 1.024 146 K CA -0.707 55.651 56.287 0.117 0.000 0.887 146 K CB 1.843 34.375 32.500 0.054 0.000 1.084 146 K HN 0.789 nan 8.250 nan 0.000 0.463 147 L N 4.723 126.097 121.223 0.253 0.000 2.275 147 L HA 0.442 4.781 4.340 -0.001 0.000 0.288 147 L C -1.116 175.904 176.870 0.251 0.000 1.046 147 L CA -0.208 54.852 54.840 0.367 0.000 0.805 147 L CB 0.523 42.882 42.059 0.500 0.000 1.193 147 L HN 0.503 nan 8.230 nan 0.000 0.426 148 L N 4.312 125.702 121.223 0.279 0.000 2.388 148 L HA 0.697 5.036 4.340 -0.001 0.000 0.264 148 L C 0.469 177.560 176.870 0.368 0.000 0.998 148 L CA -0.878 54.139 54.840 0.296 0.000 0.817 148 L CB 1.983 44.170 42.059 0.214 0.000 1.338 148 L HN 0.712 nan 8.230 nan 0.000 0.414 149 G N -1.465 107.645 108.800 0.516 0.000 2.503 149 G HA2 0.121 4.081 3.960 -0.001 0.000 0.257 149 G HA3 0.121 4.081 3.960 -0.001 0.000 0.257 149 G C 0.552 175.650 174.900 0.330 0.000 1.214 149 G CA -0.107 45.254 45.100 0.435 0.000 0.839 149 G HN 0.920 nan 8.290 nan 0.000 0.559 150 H N 0.979 120.139 119.070 0.149 0.000 2.353 150 H HA -0.202 4.353 4.556 -0.001 0.000 0.298 150 H C 2.635 178.029 175.328 0.111 0.000 1.103 150 H CA 1.698 57.842 56.048 0.161 0.000 1.293 150 H CB 0.290 30.145 29.762 0.155 0.000 1.372 150 H HN 0.627 nan 8.280 nan 0.000 0.501 151 R N 0.438 120.960 120.500 0.037 0.000 2.241 151 R HA -0.122 4.218 4.340 -0.001 0.000 0.224 151 R C 1.651 177.936 176.300 -0.025 0.000 1.101 151 R CA 1.600 57.638 56.100 -0.104 0.000 0.995 151 R CB -0.256 29.870 30.300 -0.290 0.000 0.870 151 R HN 0.512 nan 8.270 nan 0.000 0.463 152 Q N 0.955 120.804 119.800 0.080 0.000 2.432 152 Q HA 0.016 4.355 4.340 -0.001 0.000 0.205 152 Q C 1.612 177.685 176.000 0.121 0.000 0.945 152 Q CA 1.144 57.018 55.803 0.118 0.000 0.924 152 Q CB 0.857 29.715 28.738 0.200 0.000 1.016 152 Q HN 0.471 nan 8.270 nan 0.000 0.503 153 V N -5.165 114.848 119.914 0.165 0.000 3.502 153 V HA 0.361 4.480 4.120 -0.001 0.000 0.288 153 V C 0.141 176.330 176.094 0.159 0.000 1.461 153 V CA -0.226 62.180 62.300 0.177 0.000 1.029 153 V CB 1.365 33.344 31.823 0.259 0.000 0.843 153 V HN 0.017 nan 8.190 nan 0.000 0.438 154 S N 0.298 116.068 115.700 0.118 0.000 2.556 154 S HA 0.788 5.257 4.470 -0.001 0.000 0.271 154 S C -0.372 174.212 174.600 -0.027 0.000 1.135 154 S CA 0.119 58.352 58.200 0.055 0.000 0.858 154 S CB 1.834 65.072 63.200 0.063 0.000 1.114 154 S HN 1.209 nan 8.310 nan 0.000 0.468 155 A N 2.839 125.647 122.820 -0.021 0.000 2.671 155 A HA 0.597 4.916 4.320 -0.001 0.000 0.306 155 A C 0.323 177.871 177.584 -0.060 0.000 1.473 155 A CA 0.108 52.126 52.037 -0.033 0.000 1.155 155 A CB -0.856 18.138 19.000 -0.009 0.000 1.123 155 A HN 0.828 nan 8.150 nan 0.000 0.545 156 T N 0.506 114.999 114.554 -0.101 0.000 2.830 156 T HA 0.337 4.687 4.350 -0.001 0.000 0.322 156 T C 0.319 174.950 174.700 -0.116 0.000 1.501 156 T CA -0.620 61.411 62.100 -0.115 0.000 1.036 156 T CB 0.950 69.678 68.868 -0.233 0.000 1.379 156 T HN 0.314 nan 8.240 nan 0.000 0.493 157 K N 1.108 121.466 120.400 -0.070 0.000 2.365 157 K HA 0.144 4.463 4.320 -0.001 0.000 0.197 157 K C 1.161 177.672 176.600 -0.149 0.000 1.042 157 K CA 0.216 56.449 56.287 -0.091 0.000 0.987 157 K CB -0.353 32.130 32.500 -0.029 0.000 0.779 157 K HN 0.527 nan 8.250 nan 0.000 0.484 158 S N 2.872 118.519 115.700 -0.088 0.000 2.558 158 S HA -0.002 4.468 4.470 -0.001 0.000 0.293 158 S C -1.828 172.701 174.600 -0.118 0.000 1.292 158 S CA -0.851 57.271 58.200 -0.129 0.000 1.063 158 S CB 0.600 63.970 63.200 0.282 0.000 0.831 158 S HN 0.036 nan 8.310 nan 0.000 0.499 159 P HA 0.267 nan 4.420 nan 0.000 0.254 159 P C 0.370 177.271 177.300 -0.664 0.000 1.494 159 P CA 0.276 63.168 63.100 -0.347 0.000 0.961 159 P CB -0.707 30.951 31.700 -0.070 0.000 1.493 160 G N 1.137 109.587 108.800 -0.583 0.000 2.719 160 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.686 160 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.686 160 G C 0.405 175.246 174.900 -0.098 0.000 1.201 160 G CA -0.206 44.718 45.100 -0.292 0.000 0.768 160 G HN 0.096 nan 8.290 nan 0.000 0.629 161 E N 0.813 120.989 120.200 -0.041 0.000 2.097 161 E HA -0.046 4.303 4.350 -0.001 0.000 0.196 161 E C 2.848 179.448 176.600 -0.000 0.000 1.000 161 E CA 3.173 59.574 56.400 0.001 0.000 0.804 161 E CB -0.344 29.354 29.700 -0.002 0.000 0.740 161 E HN 1.292 nan 8.360 nan 0.000 0.454 162 A N -0.023 122.793 122.820 -0.007 0.000 1.898 162 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 162 A C 2.138 179.657 177.584 -0.108 0.000 1.181 162 A CA 1.399 53.415 52.037 -0.034 0.000 0.620 162 A CB -0.642 18.366 19.000 0.013 0.000 0.819 162 A HN 0.365 nan 8.150 nan 0.000 0.442 163 L N -1.716 119.436 121.223 -0.119 0.000 2.109 163 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 163 L C 2.216 178.903 176.870 -0.306 0.000 1.086 163 L CA 2.037 56.702 54.840 -0.292 0.000 0.760 163 L CB -1.007 40.835 42.059 -0.362 0.000 0.910 163 L HN 0.517 nan 8.230 nan 0.000 0.437 164 Y N 0.166 120.282 120.300 -0.307 0.000 2.165 164 Y HA -0.285 4.264 4.550 -0.001 0.000 0.286 164 Y C 2.407 178.075 175.900 -0.385 0.000 1.155 164 Y CA 1.977 59.889 58.100 -0.313 0.000 1.164 164 Y CB -0.199 38.137 38.460 -0.207 0.000 0.978 164 Y HN 0.284 nan 8.280 nan 0.000 0.513 165 A N 0.176 122.800 122.820 -0.328 0.000 1.933 165 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 165 A C 2.199 179.499 177.584 -0.473 0.000 1.175 165 A CA 1.806 53.602 52.037 -0.402 0.000 0.628 165 A CB -0.994 17.879 19.000 -0.210 0.000 0.814 165 A HN 0.580 nan 8.150 nan 0.000 0.444 166 L N -0.539 120.421 121.223 -0.438 0.000 2.044 166 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 166 L C 2.578 178.971 176.870 -0.794 0.000 1.075 166 L CA 1.573 56.161 54.840 -0.421 0.000 0.747 166 L CB -0.675 41.208 42.059 -0.293 0.000 0.903 166 L HN 0.647 nan 8.230 nan 0.000 0.435 167 I N -2.315 117.583 120.570 -1.121 0.000 2.493 167 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 167 I C 2.272 177.789 176.117 -1.000 0.000 1.160 167 I CA 1.383 61.775 61.300 -1.514 0.000 1.445 167 I CB -0.654 36.661 38.000 -1.141 0.000 1.086 167 I HN 0.210 nan 8.210 nan 0.000 0.433 168 Q N 0.835 119.907 119.800 -1.213 0.000 2.291 168 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 168 Q C 1.953 177.521 176.000 -0.721 0.000 0.976 168 Q CA 1.509 56.331 55.803 -1.635 0.000 0.875 168 Q CB -0.241 27.414 28.738 -1.805 0.000 0.927 168 Q HN 0.733 nan 8.270 nan 0.000 0.450 169 Q N -1.140 118.410 119.800 -0.416 0.000 2.424 169 Q HA -0.038 4.301 4.340 -0.001 0.000 0.204 169 Q C -0.279 175.839 176.000 0.196 0.000 0.933 169 Q CA -0.137 55.618 55.803 -0.079 0.000 0.929 169 Q CB 0.315 29.035 28.738 -0.030 0.000 1.037 169 Q HN 0.225 nan 8.270 nan 0.000 0.511 170 W N 2.212 123.482 121.300 -0.049 0.000 2.161 170 W HA 0.233 4.892 4.660 -0.001 0.000 0.344 170 W C -2.073 174.491 176.519 0.074 0.000 1.262 170 W CA -2.904 54.457 57.345 0.026 0.000 1.270 170 W CB -0.762 28.735 29.460 0.063 0.000 1.126 170 W HN -0.111 nan 8.180 nan 0.000 0.598 171 P HA -0.051 nan 4.420 nan 0.000 0.264 171 P C 0.218 177.577 177.300 0.099 0.000 1.183 171 P CA 0.841 64.017 63.100 0.126 0.000 0.763 171 P CB 0.424 32.150 31.700 0.044 0.000 0.807 172 N N -1.291 117.411 118.700 0.005 0.000 2.948 172 N HA -0.183 4.556 4.740 -0.001 0.000 0.239 172 N C -0.469 175.067 175.510 0.044 0.000 0.954 172 N CA 0.557 53.540 53.050 -0.111 0.000 0.941 172 N CB -1.949 36.209 38.487 -0.548 0.000 1.101 172 N HN 0.543 nan 8.380 nan 0.000 0.579 173 W N 2.520 123.834 121.300 0.025 0.000 2.295 173 W HA 0.301 4.961 4.660 -0.001 0.000 0.335 173 W C 0.660 177.185 176.519 0.010 0.000 1.351 173 W CA 0.327 57.687 57.345 0.026 0.000 1.273 173 W CB 0.442 29.888 29.460 -0.023 0.000 1.214 173 W HN 0.052 nan 8.180 nan 0.000 0.563 174 S N 4.175 119.255 115.700 -1.034 0.000 2.472 174 S HA 0.188 4.657 4.470 -0.001 0.000 0.303 174 S C 0.775 174.462 174.600 -1.521 0.000 1.099 174 S CA -0.456 57.176 58.200 -0.946 0.000 1.077 174 S CB 1.186 64.120 63.200 -0.443 0.000 1.031 174 S HN 0.683 nan 8.310 nan 0.000 0.487 175 E N 2.520 122.060 120.200 -1.101 0.000 2.481 175 E HA -0.014 4.335 4.350 -0.001 0.000 0.195 175 E C 0.223 176.656 176.600 -0.278 0.000 1.047 175 E CA -0.032 55.912 56.400 -0.760 0.000 0.867 175 E CB -0.270 29.255 29.700 -0.292 0.000 0.858 175 E HN 0.833 nan 8.360 nan 0.000 0.513 176 E N 1.438 121.486 120.200 -0.254 0.000 2.452 176 E HA 0.016 4.365 4.350 -0.001 0.000 0.261 176 E C -0.217 176.366 176.600 -0.028 0.000 0.987 176 E CA 0.180 56.519 56.400 -0.102 0.000 0.926 176 E CB 0.482 30.130 29.700 -0.086 0.000 0.934 176 E HN 0.022 nan 8.360 nan 0.000 0.452 177 M N 3.812 123.417 119.600 0.009 0.000 2.167 177 M HA 0.323 4.802 4.480 -0.001 0.000 0.333 177 M C -0.275 176.043 176.300 0.029 0.000 1.030 177 M CA -0.689 54.634 55.300 0.038 0.000 0.963 177 M CB 1.112 33.739 32.600 0.045 0.000 1.589 177 M HN 0.644 nan 8.290 nan 0.000 0.431 178 L N 0.000 121.247 121.223 0.040 0.000 2.949 178 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 178 L CA 0.000 54.861 54.840 0.036 0.000 0.813 178 L CB 0.000 42.089 42.059 0.050 0.000 0.961 178 L HN 0.000 nan 8.230 nan 0.000 0.502