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 3cex_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKVTQLSSE TLDRAHERFE ETLAQXTVAE ANTXPAPLIK SVTWLXWHTA DATA SEQUENCE RELDLQISAL NHSDPLWLSQ HWTEKFALDL PDETEDWHHT PEEAAKVVVA DATA SEQUENCE EKQLLSDYLA ASVALTKSYL DQIKEEQLSD VIDKNWTPPV TRQVRLVSAI DATA SEQUENCE DDAVXHSGQA VYTRRLVIGK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 V N -1.450 118.455 119.914 -0.015 0.000 2.913 3 V HA -0.123 3.852 4.120 -0.241 0.000 0.260 3 V C 1.177 177.265 176.094 -0.011 0.000 1.098 3 V CA 2.109 64.401 62.300 -0.013 0.000 1.121 3 V CB -0.773 31.042 31.823 -0.012 0.000 0.714 3 V HN 0.922 nan 8.190 nan 0.000 0.487 4 T N -3.710 110.837 114.554 -0.012 0.000 3.086 4 T HA 0.093 4.298 4.350 -0.241 0.000 0.250 4 T C 1.622 176.319 174.700 -0.006 0.000 1.074 4 T CA 0.740 62.836 62.100 -0.007 0.000 0.988 4 T CB 0.302 69.165 68.868 -0.008 0.000 0.988 4 T HN 0.458 nan 8.240 nan 0.000 0.530 5 Q N 1.619 121.414 119.800 -0.007 0.000 2.050 5 Q HA 0.069 4.265 4.340 -0.241 0.000 0.202 5 Q C 2.032 178.031 176.000 -0.003 0.000 0.980 5 Q CA 1.583 57.383 55.803 -0.005 0.000 0.840 5 Q CB -0.814 27.920 28.738 -0.006 0.000 0.898 5 Q HN 0.621 nan 8.270 nan 0.000 0.424 6 L N -0.290 120.930 121.223 -0.005 0.000 2.083 6 L HA -0.178 4.017 4.340 -0.241 0.000 0.209 6 L C 2.369 179.236 176.870 -0.005 0.000 1.083 6 L CA 1.330 56.167 54.840 -0.005 0.000 0.752 6 L CB -0.548 41.507 42.059 -0.007 0.000 0.899 6 L HN 0.174 nan 8.230 nan 0.000 0.433 7 S N -0.816 114.881 115.700 -0.005 0.000 2.382 7 S HA -0.207 4.119 4.470 -0.241 0.000 0.228 7 S C 2.221 176.819 174.600 -0.002 0.000 1.027 7 S CA 1.614 59.810 58.200 -0.006 0.000 0.991 7 S CB -0.198 62.999 63.200 -0.005 0.000 0.823 7 S HN 0.374 nan 8.310 nan 0.000 0.469 8 S N 1.089 116.790 115.700 0.002 0.000 2.368 8 S HA -0.130 4.196 4.470 -0.241 0.000 0.225 8 S C 1.828 176.435 174.600 0.011 0.000 1.030 8 S CA 1.148 59.352 58.200 0.006 0.000 0.999 8 S CB -0.276 62.928 63.200 0.007 0.000 0.844 8 S HN 0.561 nan 8.310 nan 0.000 0.459 9 E N -0.175 120.030 120.200 0.008 0.000 2.150 9 E HA -0.074 4.131 4.350 -0.241 0.000 0.193 9 E C 2.053 178.659 176.600 0.010 0.000 0.985 9 E CA 1.449 57.855 56.400 0.011 0.000 0.814 9 E CB -0.208 29.495 29.700 0.005 0.000 0.752 9 E HN 0.488 nan 8.360 nan 0.000 0.466 10 T N 1.648 116.204 114.554 0.004 0.000 2.777 10 T HA -0.131 4.074 4.350 -0.241 0.000 0.266 10 T C 1.829 176.535 174.700 0.010 0.000 1.040 10 T CA 0.672 62.772 62.100 0.001 0.000 1.141 10 T CB -0.204 68.658 68.868 -0.009 0.000 0.868 10 T HN 0.041 nan 8.240 nan 0.000 0.444 11 L N 1.839 123.069 121.223 0.012 0.000 2.079 11 L HA -0.121 4.074 4.340 -0.241 0.000 0.210 11 L C 1.799 178.708 176.870 0.065 0.000 1.081 11 L CA 1.826 56.679 54.840 0.021 0.000 0.752 11 L CB -0.754 41.302 42.059 -0.004 0.000 0.896 11 L HN 0.091 nan 8.230 nan 0.000 0.433 12 D N -0.696 119.745 120.400 0.067 0.000 2.149 12 D HA -0.163 4.332 4.640 -0.241 0.000 0.198 12 D C 2.214 178.566 176.300 0.086 0.000 0.990 12 D CA 0.855 54.917 54.000 0.102 0.000 0.839 12 D CB -0.096 40.741 40.800 0.062 0.000 0.948 12 D HN 0.322 nan 8.370 nan 0.000 0.460 13 R N 0.847 121.375 120.500 0.047 0.000 2.075 13 R HA 0.017 4.212 4.340 -0.241 0.000 0.232 13 R C 2.228 178.549 176.300 0.035 0.000 1.126 13 R CA 0.969 57.084 56.100 0.025 0.000 0.963 13 R CB -1.004 29.295 30.300 -0.001 0.000 0.858 13 R HN 0.148 nan 8.270 nan 0.000 0.435 14 A N 0.767 123.620 122.820 0.054 0.000 1.883 14 A HA -0.233 3.943 4.320 -0.241 0.000 0.217 14 A C 2.159 179.878 177.584 0.225 0.000 1.186 14 A CA 1.773 53.853 52.037 0.072 0.000 0.624 14 A CB -0.934 18.128 19.000 0.104 0.000 0.822 14 A HN 0.530 nan 8.150 nan 0.000 0.444 15 H N -0.545 118.597 119.070 0.120 0.000 2.290 15 H HA -0.159 4.253 4.556 -0.241 0.000 0.298 15 H C 2.147 177.550 175.328 0.125 0.000 1.087 15 H CA 1.638 57.769 56.048 0.139 0.000 1.291 15 H CB 0.051 29.845 29.762 0.052 0.000 1.369 15 H HN 0.635 nan 8.280 nan 0.000 0.492 16 E N 0.128 120.375 120.200 0.079 0.000 2.085 16 E HA -0.221 3.984 4.350 -0.241 0.000 0.194 16 E C 2.459 179.075 176.600 0.027 0.000 0.994 16 E CA 0.961 57.350 56.400 -0.017 0.000 0.801 16 E CB -0.067 29.617 29.700 -0.027 0.000 0.743 16 E HN 0.402 nan 8.360 nan 0.000 0.453 17 R N 0.115 120.628 120.500 0.022 0.000 2.081 17 R HA -0.155 4.040 4.340 -0.241 0.000 0.235 17 R C 2.027 178.325 176.300 -0.003 0.000 1.131 17 R CA 1.271 57.349 56.100 -0.036 0.000 0.960 17 R CB -0.219 30.002 30.300 -0.132 0.000 0.856 17 R HN 0.085 nan 8.270 nan 0.000 0.436 18 F N 1.604 121.590 119.950 0.060 0.000 2.095 18 F HA -0.188 4.194 4.527 -0.242 0.000 0.298 18 F C 2.556 178.395 175.800 0.064 0.000 1.104 18 F CA 1.449 59.494 58.000 0.074 0.000 1.232 18 F CB -0.313 38.742 39.000 0.092 0.000 0.987 18 F HN 0.059 nan 8.300 nan 0.000 0.475 19 E N 0.337 120.680 120.200 0.239 0.000 2.077 19 E HA -0.196 4.009 4.350 -0.241 0.000 0.193 19 E C 2.114 178.765 176.600 0.085 0.000 0.989 19 E CA 1.328 57.803 56.400 0.125 0.000 0.800 19 E CB -0.497 29.224 29.700 0.035 0.000 0.746 19 E HN 0.546 nan 8.360 nan 0.000 0.452 20 E N 0.002 120.239 120.200 0.061 0.000 2.106 20 E HA -0.108 4.097 4.350 -0.241 0.000 0.192 20 E C 2.065 178.698 176.600 0.055 0.000 0.984 20 E CA 1.316 57.741 56.400 0.041 0.000 0.806 20 E CB -0.078 29.634 29.700 0.021 0.000 0.750 20 E HN 0.119 nan 8.360 nan 0.000 0.458 21 T N 1.327 115.925 114.554 0.072 0.000 2.701 21 T HA -0.121 4.084 4.350 -0.241 0.000 0.263 21 T C 1.797 176.558 174.700 0.101 0.000 1.040 21 T CA 0.724 62.874 62.100 0.083 0.000 1.147 21 T CB -0.232 68.689 68.868 0.088 0.000 0.865 21 T HN 0.017 nan 8.240 nan 0.000 0.426 22 L N 1.503 122.805 121.223 0.131 0.000 2.079 22 L HA 0.002 4.197 4.340 -0.241 0.000 0.210 22 L C 2.556 179.477 176.870 0.085 0.000 1.081 22 L CA 1.827 56.739 54.840 0.120 0.000 0.752 22 L CB -0.925 41.215 42.059 0.135 0.000 0.896 22 L HN 0.245 nan 8.230 nan 0.000 0.433 23 A N -1.453 121.410 122.820 0.071 0.000 2.076 23 A HA -0.163 4.012 4.320 -0.241 0.000 0.220 23 A C 1.420 179.031 177.584 0.047 0.000 1.160 23 A CA 1.004 53.072 52.037 0.052 0.000 0.653 23 A CB -0.478 18.547 19.000 0.041 0.000 0.801 23 A HN 0.633 nan 8.150 nan 0.000 0.455 27 V N 1.405 121.345 119.914 0.042 0.000 2.407 27 V HA 0.065 4.041 4.120 -0.241 0.000 0.248 27 V C 2.856 178.980 176.094 0.049 0.000 1.055 27 V CA 3.079 65.407 62.300 0.047 0.000 1.049 27 V CB -1.212 30.632 31.823 0.036 0.000 0.662 27 V HN 1.156 nan 8.190 nan 0.000 0.455 28 A N -0.571 122.273 122.820 0.040 0.000 1.908 28 A HA -0.270 3.905 4.320 -0.241 0.000 0.218 28 A C 2.042 179.654 177.584 0.046 0.000 1.181 28 A CA 2.105 54.166 52.037 0.039 0.000 0.627 28 A CB -0.598 18.420 19.000 0.030 0.000 0.818 28 A HN 0.701 nan 8.150 nan 0.000 0.445 29 E N -0.405 119.823 120.200 0.047 0.000 2.072 29 E HA -0.068 4.137 4.350 -0.241 0.000 0.191 29 E C 2.326 178.968 176.600 0.070 0.000 0.985 29 E CA 0.941 57.373 56.400 0.053 0.000 0.801 29 E CB -0.293 29.437 29.700 0.049 0.000 0.750 29 E HN 0.612 nan 8.360 nan 0.000 0.452 30 A N 1.590 124.457 122.820 0.079 0.000 1.940 30 A HA -0.193 3.982 4.320 -0.241 0.000 0.219 30 A C 1.743 179.395 177.584 0.114 0.000 1.176 30 A CA 1.407 53.507 52.037 0.104 0.000 0.631 30 A CB -0.390 18.674 19.000 0.106 0.000 0.814 30 A HN 0.136 nan 8.150 nan 0.000 0.446 31 N N -0.143 118.613 118.700 0.093 0.000 2.515 31 N HA -0.007 4.589 4.740 -0.241 0.000 0.185 31 N C 0.396 175.956 175.510 0.082 0.000 1.109 31 N CA 0.688 53.793 53.050 0.092 0.000 0.903 31 N CB -0.267 38.262 38.487 0.070 0.000 0.969 31 N HN 0.443 nan 8.380 nan 0.000 0.450 35 A N 0.515 123.329 122.820 -0.011 0.000 2.597 35 A HA 0.589 4.764 4.320 -0.241 0.000 0.292 35 A C -2.577 174.988 177.584 -0.031 0.000 1.057 35 A CA -0.626 51.402 52.037 -0.016 0.000 0.674 35 A CB 0.584 19.577 19.000 -0.012 0.000 1.278 35 A HN -0.259 nan 8.150 nan 0.000 0.416 36 P HA -0.111 nan 4.420 nan 0.000 0.217 36 P C 0.816 178.078 177.300 -0.063 0.000 1.151 36 P CA 1.391 64.468 63.100 -0.039 0.000 0.849 36 P CB 0.128 31.815 31.700 -0.020 0.000 0.787 37 L N -2.379 118.812 121.223 -0.052 0.000 2.693 37 L HA 0.188 4.383 4.340 -0.241 0.000 0.235 37 L C 0.283 177.109 176.870 -0.074 0.000 1.127 37 L CA -0.277 54.525 54.840 -0.062 0.000 0.914 37 L CB 0.230 42.274 42.059 -0.026 0.000 1.193 37 L HN -0.129 nan 8.230 nan 0.000 0.502 38 I N 1.616 122.147 120.570 -0.065 0.000 2.359 38 I HA 0.247 4.272 4.170 -0.241 0.000 0.284 38 I C 0.142 176.215 176.117 -0.073 0.000 1.018 38 I CA -0.534 60.741 61.300 -0.041 0.000 1.173 38 I CB 1.056 39.056 38.000 -0.000 0.000 1.326 38 I HN -0.007 nan 8.210 nan 0.000 0.462 39 K N 3.747 124.076 120.400 -0.118 0.000 2.355 39 K HA 0.160 4.336 4.320 -0.241 0.000 0.270 39 K C 0.696 177.330 176.600 0.056 0.000 1.003 39 K CA -0.131 56.069 56.287 -0.145 0.000 0.957 39 K CB 0.874 33.203 32.500 -0.285 0.000 0.939 39 K HN 0.710 nan 8.250 nan 0.000 0.482 40 S N 0.070 115.836 115.700 0.111 0.000 2.584 40 S HA 0.023 4.348 4.470 -0.241 0.000 0.270 40 S C 1.538 176.292 174.600 0.257 0.000 1.346 40 S CA -0.751 57.553 58.200 0.172 0.000 1.018 40 S CB 0.685 63.989 63.200 0.173 0.000 0.899 40 S HN 0.276 nan 8.310 nan 0.000 0.542 41 V N 2.217 122.266 119.914 0.226 0.000 2.407 41 V HA -0.169 3.807 4.120 -0.241 0.000 0.248 41 V C 2.768 179.027 176.094 0.274 0.000 1.055 41 V CA 2.446 64.906 62.300 0.268 0.000 1.049 41 V CB -1.652 30.305 31.823 0.224 0.000 0.662 41 V HN 1.051 nan 8.190 nan 0.000 0.455 42 T N -1.441 113.258 114.554 0.240 0.000 2.684 42 T HA -0.286 3.920 4.350 -0.241 0.000 0.267 42 T C 1.429 176.309 174.700 0.300 0.000 1.036 42 T CA 2.115 64.358 62.100 0.238 0.000 1.148 42 T CB -0.393 68.594 68.868 0.199 0.000 0.863 42 T HN 0.722 nan 8.240 nan 0.000 0.436 43 W N 1.749 123.138 121.300 0.148 0.000 2.335 43 W HA 0.059 4.572 4.660 -0.244 0.000 0.311 43 W C 0.640 177.288 176.519 0.216 0.000 1.213 43 W CA 0.661 58.117 57.345 0.186 0.000 1.274 43 W CB -0.450 29.075 29.460 0.107 0.000 1.148 43 W HN 0.148 nan 8.180 nan 0.000 0.498 47 H N 0.817 119.325 119.070 -0.937 0.000 2.353 47 H HA -0.024 4.387 4.556 -0.243 0.000 0.300 47 H C 1.712 176.425 175.328 -1.025 0.000 1.090 47 H CA 3.191 58.394 56.048 -1.407 0.000 1.327 47 H CB -0.268 28.540 29.762 -1.590 0.000 1.383 47 H HN 0.042 nan 8.280 nan 0.000 0.508 48 T N 0.297 114.355 114.554 -0.826 0.000 2.708 48 T HA -0.139 4.066 4.350 -0.241 0.000 0.266 48 T C 2.259 176.493 174.700 -0.777 0.000 1.037 48 T CA 1.459 63.156 62.100 -0.672 0.000 1.146 48 T CB -0.758 67.868 68.868 -0.404 0.000 0.865 48 T HN 0.572 nan 8.240 nan 0.000 0.435 49 A N 1.552 123.849 122.820 -0.871 0.000 1.902 49 A HA -0.113 4.063 4.320 -0.241 0.000 0.217 49 A C 2.277 179.201 177.584 -1.100 0.000 1.181 49 A CA 1.968 53.377 52.037 -1.047 0.000 0.623 49 A CB -0.537 17.673 19.000 -1.318 0.000 0.818 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 R N -0.122 119.685 120.500 -1.155 0.000 2.075 50 R HA -0.125 4.070 4.340 -0.241 0.000 0.232 50 R C 2.036 177.820 176.300 -0.860 0.000 1.126 50 R CA 1.939 57.401 56.100 -1.064 0.000 0.963 50 R CB -0.366 28.903 30.300 -1.719 0.000 0.858 50 R HN 0.567 nan 8.270 nan 0.000 0.435 51 E N -0.149 119.483 120.200 -0.947 0.000 2.072 51 E HA -0.061 4.145 4.350 -0.241 0.000 0.190 51 E C 1.819 178.122 176.600 -0.496 0.000 0.982 51 E CA 1.141 57.112 56.400 -0.714 0.000 0.803 51 E CB -0.180 29.029 29.700 -0.819 0.000 0.755 51 E HN 0.361 nan 8.360 nan 0.000 0.453 52 L N 0.731 121.658 121.223 -0.493 0.000 1.989 52 L HA -0.220 3.975 4.340 -0.241 0.000 0.211 52 L C 2.363 179.027 176.870 -0.343 0.000 1.071 52 L CA 1.711 56.324 54.840 -0.377 0.000 0.749 52 L CB -0.728 41.104 42.059 -0.378 0.000 0.890 52 L HN 0.262 nan 8.230 nan 0.000 0.431 53 D N 0.482 120.652 120.400 -0.384 0.000 2.108 53 D HA -0.219 4.276 4.640 -0.241 0.000 0.190 53 D C 2.286 178.456 176.300 -0.216 0.000 0.995 53 D CA 1.710 55.555 54.000 -0.258 0.000 0.834 53 D CB -0.233 40.447 40.800 -0.201 0.000 0.967 53 D HN 0.170 nan 8.370 nan 0.000 0.446 54 L N -0.115 120.952 121.223 -0.260 0.000 2.042 54 L HA -0.212 3.983 4.340 -0.241 0.000 0.210 54 L C 2.750 179.492 176.870 -0.214 0.000 1.076 54 L CA 1.216 55.926 54.840 -0.216 0.000 0.749 54 L CB -0.461 41.443 42.059 -0.257 0.000 0.893 54 L HN 0.196 nan 8.230 nan 0.000 0.432 55 Q N -0.507 119.142 119.800 -0.252 0.000 2.083 55 Q HA -0.104 4.091 4.340 -0.241 0.000 0.198 55 Q C 2.302 178.129 176.000 -0.287 0.000 0.969 55 Q CA 1.186 56.843 55.803 -0.244 0.000 0.838 55 Q CB -0.049 28.545 28.738 -0.240 0.000 0.900 55 Q HN 0.475 nan 8.270 nan 0.000 0.436 56 I N 0.651 121.035 120.570 -0.310 0.000 2.353 56 I HA -0.146 3.879 4.170 -0.241 0.000 0.248 56 I C 2.116 178.023 176.117 -0.350 0.000 1.119 56 I CA 0.921 61.974 61.300 -0.412 0.000 1.417 56 I CB -0.992 36.811 38.000 -0.329 0.000 1.078 56 I HN 0.051 nan 8.210 nan 0.000 0.421 57 S N 1.200 116.768 115.700 -0.221 0.000 2.382 57 S HA -0.096 4.229 4.470 -0.241 0.000 0.228 57 S C 2.263 176.762 174.600 -0.168 0.000 1.027 57 S CA 1.261 59.376 58.200 -0.143 0.000 0.991 57 S CB -0.233 62.921 63.200 -0.077 0.000 0.823 57 S HN 0.534 nan 8.310 nan 0.000 0.469 58 A N 1.585 124.284 122.820 -0.202 0.000 1.902 58 A HA -0.009 4.166 4.320 -0.241 0.000 0.217 58 A C 2.073 179.441 177.584 -0.360 0.000 1.181 58 A CA 1.151 53.049 52.037 -0.233 0.000 0.623 58 A CB -0.755 18.133 19.000 -0.186 0.000 0.818 58 A HN 0.460 nan 8.150 nan 0.000 0.443 59 L N -0.800 120.208 121.223 -0.360 0.000 2.191 59 L HA -0.145 4.050 4.340 -0.241 0.000 0.212 59 L C 2.012 178.739 176.870 -0.238 0.000 1.103 59 L CA 1.422 56.047 54.840 -0.358 0.000 0.769 59 L CB -0.418 41.340 42.059 -0.502 0.000 0.908 59 L HN 0.412 nan 8.230 nan 0.000 0.438 60 N N -1.276 117.303 118.700 -0.201 0.000 2.336 60 N HA -0.058 4.537 4.740 -0.241 0.000 0.189 60 N C 0.226 175.811 175.510 0.124 0.000 1.113 60 N CA 0.011 53.101 53.050 0.067 0.000 0.858 60 N CB 0.032 38.554 38.487 0.058 0.000 0.970 60 N HN 0.192 nan 8.380 nan 0.000 0.471 61 H N -1.484 117.592 119.070 0.011 0.000 2.822 61 H HA -0.162 4.249 4.556 -0.242 0.000 0.295 61 H C -0.483 174.854 175.328 0.016 0.000 1.151 61 H CA 1.114 57.170 56.048 0.015 0.000 1.151 61 H CB -2.180 27.598 29.762 0.027 0.000 1.343 61 H HN 0.383 nan 8.280 nan 0.000 0.382 62 S N -0.458 115.277 115.700 0.059 0.000 2.621 62 S HA 0.435 4.761 4.470 -0.241 0.000 0.302 62 S C -0.137 174.479 174.600 0.027 0.000 1.093 62 S CA -1.168 57.063 58.200 0.052 0.000 1.017 62 S CB 2.921 66.151 63.200 0.050 0.000 1.077 62 S HN 0.051 nan 8.310 nan 0.000 0.517 63 D N 3.029 123.450 120.400 0.034 0.000 2.414 63 D HA 0.321 4.816 4.640 -0.241 0.000 0.242 63 D C -1.965 174.358 176.300 0.038 0.000 1.129 63 D CA -0.841 53.179 54.000 0.034 0.000 0.885 63 D CB 0.487 41.305 40.800 0.030 0.000 1.198 63 D HN 0.363 nan 8.370 nan 0.000 0.437 64 P HA 0.041 nan 4.420 nan 0.000 0.272 64 P C 0.956 178.344 177.300 0.145 0.000 1.223 64 P CA -0.224 62.925 63.100 0.083 0.000 0.784 64 P CB 0.894 32.649 31.700 0.092 0.000 0.923 65 L N 0.795 122.141 121.223 0.206 0.000 2.131 65 L HA -0.135 4.060 4.340 -0.241 0.000 0.210 65 L C 2.590 179.718 176.870 0.431 0.000 1.092 65 L CA 1.329 56.356 54.840 0.311 0.000 0.759 65 L CB -0.833 41.491 42.059 0.442 0.000 0.903 65 L HN 0.551 nan 8.230 nan 0.000 0.435 66 W N 1.253 122.676 121.300 0.206 0.000 2.290 66 W HA -0.295 4.222 4.660 -0.239 0.000 0.318 66 W C 1.956 178.503 176.519 0.046 0.000 1.248 66 W CA 1.777 59.168 57.345 0.077 0.000 1.263 66 W CB -0.044 29.412 29.460 -0.006 0.000 1.147 66 W HN 0.176 nan 8.180 nan 0.000 0.494 67 L N 0.162 121.428 121.223 0.071 0.000 2.185 67 L HA -0.153 4.042 4.340 -0.241 0.000 0.198 67 L C 2.930 179.601 176.870 -0.331 0.000 1.079 67 L CA 1.290 56.062 54.840 -0.114 0.000 0.780 67 L CB -1.336 40.734 42.059 0.018 0.000 0.955 67 L HN -0.099 nan 8.230 nan 0.000 0.462 68 S N -0.452 115.133 115.700 -0.191 0.000 2.399 68 S HA -0.234 4.091 4.470 -0.241 0.000 0.231 68 S C 1.679 176.033 174.600 -0.410 0.000 1.022 68 S CA 1.142 59.188 58.200 -0.257 0.000 0.983 68 S CB -0.253 62.905 63.200 -0.069 0.000 0.803 68 S HN 0.477 nan 8.310 nan 0.000 0.480 69 Q N -0.442 119.168 119.800 -0.318 0.000 2.247 69 Q HA 0.193 4.388 4.340 -0.241 0.000 0.204 69 Q C -0.603 175.078 176.000 -0.531 0.000 0.872 69 Q CA -0.071 55.516 55.803 -0.360 0.000 0.951 69 Q CB 0.193 28.810 28.738 -0.202 0.000 1.099 69 Q HN 0.668 nan 8.270 nan 0.000 0.501 70 H N -3.114 115.776 119.070 -0.299 0.000 2.862 70 H HA -0.203 4.209 4.556 -0.241 0.000 0.290 70 H C -0.072 174.996 175.328 -0.434 0.000 1.211 70 H CA 1.050 56.893 56.048 -0.341 0.000 1.140 70 H CB -1.962 27.631 29.762 -0.282 0.000 1.341 70 H HN 0.505 nan 8.280 nan 0.000 0.392 71 W N 0.601 121.714 121.300 -0.312 0.000 2.374 71 W HA -0.177 4.338 4.660 -0.241 0.000 0.288 71 W C 2.691 178.789 176.519 -0.702 0.000 1.218 71 W CA 1.650 58.766 57.345 -0.382 0.000 1.245 71 W CB -0.403 28.764 29.460 -0.488 0.000 1.126 71 W HN 0.249 nan 8.180 nan 0.000 0.545 72 T N 0.574 114.458 114.554 -1.116 0.000 2.737 72 T HA -0.253 3.952 4.350 -0.241 0.000 0.269 72 T C 1.415 175.891 174.700 -0.374 0.000 1.040 72 T CA 2.145 63.511 62.100 -1.224 0.000 1.142 72 T CB -0.084 68.131 68.868 -1.090 0.000 0.861 72 T HN 0.108 nan 8.240 nan 0.000 0.456 73 E N 0.251 120.312 120.200 -0.231 0.000 2.152 73 E HA -0.008 4.197 4.350 -0.241 0.000 0.192 73 E C 2.463 179.024 176.600 -0.065 0.000 0.983 73 E CA 0.732 57.067 56.400 -0.109 0.000 0.818 73 E CB 0.043 29.678 29.700 -0.108 0.000 0.758 73 E HN 0.316 nan 8.360 nan 0.000 0.467 74 K N -0.161 120.209 120.400 -0.049 0.000 2.103 74 K HA -0.038 4.137 4.320 -0.241 0.000 0.204 74 K C 1.871 178.451 176.600 -0.033 0.000 1.052 74 K CA 0.962 57.228 56.287 -0.035 0.000 0.945 74 K CB -0.374 32.127 32.500 0.001 0.000 0.722 74 K HN 0.180 nan 8.250 nan 0.000 0.443 75 F N 1.120 121.062 119.950 -0.015 0.000 2.234 75 F HA 0.063 4.446 4.527 -0.239 0.000 0.296 75 F C 1.118 176.929 175.800 0.018 0.000 1.089 75 F CA 0.826 58.856 58.000 0.049 0.000 1.343 75 F CB -0.348 38.754 39.000 0.170 0.000 1.040 75 F HN 0.043 nan 8.300 nan 0.000 0.498 76 A N 1.088 124.002 122.820 0.157 0.000 2.560 76 A HA -0.244 3.931 4.320 -0.241 0.000 0.299 76 A C 0.257 177.908 177.584 0.111 0.000 1.484 76 A CA 0.120 52.211 52.037 0.090 0.000 0.749 76 A CB -2.501 16.522 19.000 0.039 0.000 1.072 76 A HN 0.319 nan 8.150 nan 0.000 0.426 77 L N -0.221 121.098 121.223 0.161 0.000 2.456 77 L HA 0.130 4.325 4.340 -0.241 0.000 0.272 77 L C 1.124 178.047 176.870 0.087 0.000 1.189 77 L CA -0.018 54.888 54.840 0.110 0.000 0.846 77 L CB 0.377 42.489 42.059 0.090 0.000 1.111 77 L HN 0.467 nan 8.230 nan 0.000 0.475 78 D N 3.789 124.220 120.400 0.053 0.000 3.032 78 D HA 0.300 4.795 4.640 -0.241 0.000 0.241 78 D C -0.652 175.686 176.300 0.063 0.000 1.196 78 D CA 0.302 54.332 54.000 0.051 0.000 0.927 78 D CB -0.355 40.464 40.800 0.032 0.000 1.129 78 D HN 0.230 nan 8.370 nan 0.000 0.458 79 L N 1.414 122.701 121.223 0.107 0.000 2.422 79 L HA 0.471 4.667 4.340 -0.241 0.000 0.264 79 L C -2.151 174.863 176.870 0.239 0.000 0.984 79 L CA -1.865 53.081 54.840 0.177 0.000 0.819 79 L CB 2.479 44.647 42.059 0.181 0.000 1.330 79 L HN -0.030 nan 8.230 nan 0.000 0.410 80 P HA 0.166 nan 4.420 nan 0.000 0.275 80 P C -1.371 176.135 177.300 0.343 0.000 1.228 80 P CA -0.408 62.822 63.100 0.217 0.000 0.786 80 P CB 0.941 32.701 31.700 0.100 0.000 0.927 81 D N 2.273 122.852 120.400 0.298 0.000 2.295 81 D HA 0.223 4.718 4.640 -0.241 0.000 0.248 81 D C 0.218 176.675 176.300 0.261 0.000 1.154 81 D CA 0.270 54.475 54.000 0.342 0.000 0.857 81 D CB 1.259 42.260 40.800 0.335 0.000 1.117 81 D HN 0.365 nan 8.370 nan 0.000 0.468 82 E N 0.497 120.875 120.200 0.296 0.000 2.359 82 E HA 0.234 4.439 4.350 -0.241 0.000 0.266 82 E C 0.770 177.484 176.600 0.191 0.000 0.920 82 E CA -0.677 55.851 56.400 0.213 0.000 0.788 82 E CB 1.666 31.489 29.700 0.204 0.000 1.279 82 E HN 0.146 nan 8.360 nan 0.000 0.438 83 T N 0.844 115.478 114.554 0.135 0.000 2.635 83 T HA -0.181 4.024 4.350 -0.241 0.000 0.267 83 T C 0.219 174.994 174.700 0.126 0.000 1.040 83 T CA 1.514 63.681 62.100 0.112 0.000 1.156 83 T CB -0.077 68.841 68.868 0.083 0.000 0.863 83 T HN 0.358 nan 8.240 nan 0.000 0.430 84 E N 1.035 121.328 120.200 0.154 0.000 2.191 84 E HA 0.363 4.568 4.350 -0.241 0.000 0.274 84 E C -0.904 175.861 176.600 0.275 0.000 0.948 84 E CA -0.725 55.778 56.400 0.171 0.000 0.802 84 E CB 1.227 31.019 29.700 0.153 0.000 1.137 84 E HN 0.117 nan 8.360 nan 0.000 0.397 85 D N 1.582 122.102 120.400 0.200 0.000 2.339 85 D HA 0.275 4.770 4.640 -0.241 0.000 0.245 85 D C -1.230 175.268 176.300 0.330 0.000 1.115 85 D CA -0.132 53.978 54.000 0.183 0.000 0.917 85 D CB 0.521 41.301 40.800 -0.033 0.000 1.192 85 D HN 0.346 nan 8.370 nan 0.000 0.428 86 W N 2.071 123.456 121.300 0.140 0.000 3.032 86 W HA 0.375 4.887 4.660 -0.246 0.000 0.341 86 W C -1.089 175.576 176.519 0.244 0.000 1.202 86 W CA -1.009 56.445 57.345 0.182 0.000 1.132 86 W CB 0.377 29.943 29.460 0.176 0.000 1.465 86 W HN 0.285 nan 8.180 nan 0.000 0.576 87 H N 2.057 121.297 119.070 0.285 0.000 2.800 87 H HA 0.203 4.616 4.556 -0.239 0.000 0.291 87 H C -0.330 175.199 175.328 0.334 0.000 1.076 87 H CA -0.113 56.042 56.048 0.179 0.000 1.452 87 H CB 0.265 30.132 29.762 0.175 0.000 1.461 87 H HN 0.620 nan 8.280 nan 0.000 0.488 88 H N 3.473 122.327 119.070 -0.360 0.000 2.964 88 H HA -0.029 4.382 4.556 -0.242 0.000 0.328 88 H C 0.789 176.014 175.328 -0.173 0.000 1.030 88 H CA 0.117 56.093 56.048 -0.121 0.000 1.445 88 H CB 0.893 30.645 29.762 -0.017 0.000 1.449 88 H HN 0.658 nan 8.280 nan 0.000 0.581 89 T N 1.230 115.885 114.554 0.168 0.000 2.856 89 T HA -0.006 4.200 4.350 -0.241 0.000 0.306 89 T C -1.681 173.025 174.700 0.009 0.000 1.062 89 T CA -1.666 60.483 62.100 0.082 0.000 1.083 89 T CB 0.980 69.911 68.868 0.105 0.000 0.984 89 T HN 0.353 nan 8.240 nan 0.000 0.542 90 P HA -0.082 nan 4.420 nan 0.000 0.216 90 P C 1.202 178.483 177.300 -0.032 0.000 1.150 90 P CA 1.125 64.192 63.100 -0.053 0.000 0.843 90 P CB 0.036 31.715 31.700 -0.034 0.000 0.787 91 E N -0.507 119.691 120.200 -0.004 0.000 2.152 91 E HA -0.136 4.069 4.350 -0.241 0.000 0.192 91 E C 1.937 178.537 176.600 -0.001 0.000 0.983 91 E CA 0.908 57.309 56.400 0.001 0.000 0.818 91 E CB -0.544 29.162 29.700 0.009 0.000 0.758 91 E HN 0.405 nan 8.360 nan 0.000 0.467 92 E N 0.404 120.604 120.200 0.000 0.000 2.072 92 E HA -0.125 4.081 4.350 -0.241 0.000 0.191 92 E C 2.064 178.626 176.600 -0.064 0.000 0.985 92 E CA 0.863 57.232 56.400 -0.052 0.000 0.801 92 E CB -0.122 29.538 29.700 -0.066 0.000 0.750 92 E HN 0.270 nan 8.360 nan 0.000 0.452 93 A N 1.476 124.314 122.820 0.030 0.000 1.933 93 A HA -0.107 4.068 4.320 -0.241 0.000 0.218 93 A C 2.364 180.015 177.584 0.112 0.000 1.175 93 A CA 1.548 53.675 52.037 0.149 0.000 0.628 93 A CB -0.563 18.280 19.000 -0.262 0.000 0.814 93 A HN 0.284 nan 8.150 nan 0.000 0.444 94 A N -0.461 122.374 122.820 0.025 0.000 2.125 94 A HA -0.100 4.076 4.320 -0.241 0.000 0.219 94 A C 1.928 179.534 177.584 0.037 0.000 1.156 94 A CA 1.523 53.578 52.037 0.030 0.000 0.671 94 A CB -0.345 18.660 19.000 0.008 0.000 0.794 94 A HN 0.550 nan 8.150 nan 0.000 0.459 95 K N -0.391 120.023 120.400 0.023 0.000 2.426 95 K HA 0.128 4.303 4.320 -0.241 0.000 0.193 95 K C -0.338 176.247 176.600 -0.026 0.000 1.028 95 K CA 0.064 56.352 56.287 0.001 0.000 1.047 95 K CB 0.314 32.804 32.500 -0.015 0.000 0.821 95 K HN 0.254 nan 8.250 nan 0.000 0.513 96 V N 3.596 123.502 119.914 -0.014 0.000 2.313 96 V HA 0.078 4.053 4.120 -0.241 0.000 0.252 96 V C -0.072 176.028 176.094 0.009 0.000 1.112 96 V CA -0.395 61.825 62.300 -0.133 0.000 0.984 96 V CB 0.054 31.699 31.823 -0.298 0.000 1.157 96 V HN -0.019 nan 8.190 nan 0.000 0.493 97 V N 3.465 123.394 119.914 0.024 0.000 3.007 97 V HA 0.943 4.919 4.120 -0.241 0.000 0.311 97 V C -0.449 175.694 176.094 0.080 0.000 1.120 97 V CA -0.882 61.458 62.300 0.067 0.000 0.980 97 V CB 2.156 34.010 31.823 0.052 0.000 1.033 97 V HN 0.480 nan 8.190 nan 0.000 0.429 98 V N 0.007 119.963 119.914 0.070 0.000 3.001 98 V HA 0.960 4.935 4.120 -0.241 0.000 0.314 98 V C 1.040 177.136 176.094 0.002 0.000 1.099 98 V CA 0.058 62.370 62.300 0.020 0.000 0.989 98 V CB 1.299 33.114 31.823 -0.014 0.000 1.040 98 V HN 1.561 nan 8.190 nan 0.000 0.434 99 A N 0.930 123.734 122.820 -0.027 0.000 1.970 99 A HA 0.264 4.439 4.320 -0.241 0.000 0.216 99 A C 0.841 178.417 177.584 -0.013 0.000 1.170 99 A CA 0.980 53.007 52.037 -0.017 0.000 0.645 99 A CB -0.287 18.698 19.000 -0.025 0.000 0.816 99 A HN 0.900 nan 8.150 nan 0.000 0.447 100 E N -1.516 118.668 120.200 -0.026 0.000 2.331 100 E HA 0.275 4.480 4.350 -0.241 0.000 0.275 100 E C -0.466 176.132 176.600 -0.004 0.000 0.895 100 E CA -0.564 55.830 56.400 -0.009 0.000 0.753 100 E CB 1.494 31.188 29.700 -0.010 0.000 1.216 100 E HN 0.184 nan 8.360 nan 0.000 0.434 101 K N 0.722 121.135 120.400 0.022 0.000 2.103 101 K HA -0.221 3.954 4.320 -0.241 0.000 0.207 101 K C 1.715 178.341 176.600 0.042 0.000 1.048 101 K CA 1.257 57.569 56.287 0.042 0.000 0.930 101 K CB 0.160 32.691 32.500 0.053 0.000 0.716 101 K HN 0.244 nan 8.250 nan 0.000 0.444 102 Q N 1.368 121.190 119.800 0.036 0.000 2.152 102 Q HA -0.189 4.007 4.340 -0.241 0.000 0.206 102 Q C 1.871 177.908 176.000 0.061 0.000 0.985 102 Q CA 1.278 57.112 55.803 0.051 0.000 0.863 102 Q CB -0.311 28.456 28.738 0.049 0.000 0.904 102 Q HN 0.224 nan 8.270 nan 0.000 0.422 103 L N -0.567 120.664 121.223 0.013 0.000 2.042 103 L HA -0.133 4.062 4.340 -0.241 0.000 0.210 103 L C 1.907 178.804 176.870 0.044 0.000 1.076 103 L CA 1.654 56.482 54.840 -0.020 0.000 0.749 103 L CB -0.524 41.358 42.059 -0.294 0.000 0.893 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 L N -1.484 119.785 121.223 0.077 0.000 2.046 104 L HA -0.203 3.992 4.340 -0.241 0.000 0.208 104 L C 2.486 179.407 176.870 0.086 0.000 1.077 104 L CA 1.414 56.360 54.840 0.177 0.000 0.747 104 L CB -0.735 41.413 42.059 0.148 0.000 0.896 104 L HN 0.200 nan 8.230 nan 0.000 0.432 105 S N -0.381 115.365 115.700 0.076 0.000 2.368 105 S HA -0.183 4.142 4.470 -0.241 0.000 0.225 105 S C 1.546 176.186 174.600 0.065 0.000 1.030 105 S CA 1.437 59.684 58.200 0.078 0.000 0.999 105 S CB -0.277 62.976 63.200 0.089 0.000 0.844 105 S HN 0.437 nan 8.310 nan 0.000 0.459 106 D N -0.030 120.419 120.400 0.082 0.000 2.117 106 D HA -0.067 4.428 4.640 -0.241 0.000 0.198 106 D C 1.645 177.858 176.300 -0.146 0.000 0.982 106 D CA 0.919 54.986 54.000 0.113 0.000 0.828 106 D CB -0.358 40.638 40.800 0.327 0.000 0.967 106 D HN 0.405 nan 8.370 nan 0.000 0.464 107 Y N 1.167 121.119 120.300 -0.580 0.000 2.220 107 Y HA -0.070 4.335 4.550 -0.242 0.000 0.291 107 Y C 2.048 177.622 175.900 -0.543 0.000 1.129 107 Y CA 0.577 58.063 58.100 -1.023 0.000 1.161 107 Y CB -0.576 37.433 38.460 -0.751 0.000 0.997 107 Y HN -0.100 nan 8.280 nan 0.000 0.522 108 L N 0.681 121.640 121.223 -0.441 0.000 2.046 108 L HA -0.080 4.115 4.340 -0.241 0.000 0.208 108 L C 2.460 179.052 176.870 -0.462 0.000 1.077 108 L CA 2.191 56.719 54.840 -0.520 0.000 0.747 108 L CB -1.360 40.473 42.059 -0.376 0.000 0.896 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 A N -0.617 122.072 122.820 -0.219 0.000 1.902 109 A HA -0.131 4.044 4.320 -0.241 0.000 0.217 109 A C 2.450 179.969 177.584 -0.109 0.000 1.181 109 A CA 1.881 53.863 52.037 -0.092 0.000 0.623 109 A CB -1.150 17.924 19.000 0.124 0.000 0.818 109 A HN 0.566 nan 8.150 nan 0.000 0.443 110 A N -0.570 122.194 122.820 -0.094 0.000 1.902 110 A HA -0.064 4.111 4.320 -0.241 0.000 0.217 110 A C 2.441 179.947 177.584 -0.130 0.000 1.181 110 A CA 2.095 54.127 52.037 -0.008 0.000 0.623 110 A CB -0.829 18.284 19.000 0.187 0.000 0.818 110 A HN 0.466 nan 8.150 nan 0.000 0.443 111 S N -0.473 115.018 115.700 -0.348 0.000 2.383 111 S HA -0.087 4.238 4.470 -0.241 0.000 0.227 111 S C 1.852 176.269 174.600 -0.305 0.000 1.026 111 S CA 1.237 59.205 58.200 -0.387 0.000 0.981 111 S CB -0.363 62.438 63.200 -0.665 0.000 0.818 111 S HN 0.328 nan 8.310 nan 0.000 0.472 112 V N 2.170 121.877 119.914 -0.346 0.000 2.343 112 V HA -0.197 3.778 4.120 -0.241 0.000 0.247 112 V C 2.686 178.698 176.094 -0.137 0.000 1.051 112 V CA 1.671 63.804 62.300 -0.278 0.000 1.036 112 V CB -1.241 30.307 31.823 -0.457 0.000 0.654 112 V HN 0.534 nan 8.190 nan 0.000 0.451 113 A N -0.045 122.719 122.820 -0.094 0.000 1.883 113 A HA -0.239 3.936 4.320 -0.241 0.000 0.217 113 A C 2.194 179.773 177.584 -0.009 0.000 1.186 113 A CA 2.261 54.286 52.037 -0.019 0.000 0.624 113 A CB -0.678 18.332 19.000 0.017 0.000 0.822 113 A HN 0.461 nan 8.150 nan 0.000 0.444 114 L N -0.177 121.032 121.223 -0.023 0.000 2.012 114 L HA -0.166 4.029 4.340 -0.241 0.000 0.210 114 L C 2.515 179.388 176.870 0.006 0.000 1.073 114 L CA 2.894 57.731 54.840 -0.004 0.000 0.748 114 L CB -0.967 41.074 42.059 -0.030 0.000 0.891 114 L HN 0.405 nan 8.230 nan 0.000 0.431 115 T N -0.521 114.006 114.554 -0.045 0.000 2.708 115 T HA -0.207 3.999 4.350 -0.241 0.000 0.266 115 T C 1.878 176.599 174.700 0.036 0.000 1.037 115 T CA 1.885 63.968 62.100 -0.028 0.000 1.146 115 T CB -0.197 68.615 68.868 -0.092 0.000 0.865 115 T HN 0.346 nan 8.240 nan 0.000 0.435 116 K N 0.958 121.364 120.400 0.010 0.000 2.097 116 K HA -0.017 4.158 4.320 -0.241 0.000 0.205 116 K C 2.748 179.368 176.600 0.034 0.000 1.050 116 K CA 1.127 57.427 56.287 0.022 0.000 0.938 116 K CB -0.243 32.264 32.500 0.013 0.000 0.718 116 K HN 0.178 nan 8.250 nan 0.000 0.442 117 S N 0.312 116.037 115.700 0.043 0.000 2.356 117 S HA -0.209 4.116 4.470 -0.241 0.000 0.223 117 S C 1.920 176.553 174.600 0.054 0.000 1.032 117 S CA 1.062 59.288 58.200 0.043 0.000 1.005 117 S CB -0.321 62.910 63.200 0.052 0.000 0.867 117 S HN 0.400 nan 8.310 nan 0.000 0.449 118 Y N 1.721 122.008 120.300 -0.021 0.000 2.145 118 Y HA -0.014 4.391 4.550 -0.241 0.000 0.286 118 Y C 2.019 177.907 175.900 -0.020 0.000 1.145 118 Y CA 1.758 59.846 58.100 -0.021 0.000 1.148 118 Y CB -0.380 38.060 38.460 -0.033 0.000 0.981 118 Y HN 0.241 nan 8.280 nan 0.000 0.507 119 L N -0.218 121.053 121.223 0.080 0.000 2.083 119 L HA -0.247 3.949 4.340 -0.241 0.000 0.209 119 L C 1.816 178.649 176.870 -0.060 0.000 1.083 119 L CA 1.532 56.379 54.840 0.012 0.000 0.752 119 L CB -0.524 41.559 42.059 0.040 0.000 0.899 119 L HN 0.222 nan 8.230 nan 0.000 0.433 120 D N -0.632 119.740 120.400 -0.048 0.000 2.269 120 D HA -0.134 4.361 4.640 -0.241 0.000 0.208 120 D C 2.034 178.284 176.300 -0.084 0.000 0.963 120 D CA 0.959 54.929 54.000 -0.050 0.000 0.864 120 D CB 0.150 40.935 40.800 -0.025 0.000 0.936 120 D HN 0.474 nan 8.370 nan 0.000 0.505 121 Q N -0.462 119.252 119.800 -0.143 0.000 2.350 121 Q HA 0.124 4.319 4.340 -0.241 0.000 0.225 121 Q C 0.398 176.256 176.000 -0.237 0.000 0.878 121 Q CA -0.472 55.233 55.803 -0.163 0.000 0.935 121 Q CB 1.165 29.817 28.738 -0.143 0.000 1.099 121 Q HN 0.111 nan 8.270 nan 0.000 0.527 122 I N 2.290 122.647 120.570 -0.355 0.000 2.683 122 I HA -0.072 3.953 4.170 -0.241 0.000 0.286 122 I C -0.200 175.821 176.117 -0.161 0.000 1.175 122 I CA 0.449 61.545 61.300 -0.340 0.000 1.429 122 I CB 0.410 38.180 38.000 -0.383 0.000 1.371 122 I HN -0.133 nan 8.210 nan 0.000 0.569 123 K N 6.231 126.563 120.400 -0.114 0.000 2.144 123 K HA 0.118 4.293 4.320 -0.241 0.000 0.270 123 K C 0.981 177.554 176.600 -0.045 0.000 1.005 123 K CA -0.295 55.953 56.287 -0.065 0.000 0.932 123 K CB 0.838 33.310 32.500 -0.047 0.000 1.021 123 K HN 0.644 nan 8.250 nan 0.000 0.462 124 E N 1.813 121.994 120.200 -0.033 0.000 2.153 124 E HA -0.233 3.972 4.350 -0.241 0.000 0.194 124 E C 0.541 177.134 176.600 -0.013 0.000 0.988 124 E CA 1.454 57.841 56.400 -0.021 0.000 0.811 124 E CB 0.348 30.037 29.700 -0.018 0.000 0.746 124 E HN 0.492 nan 8.360 nan 0.000 0.466 125 E N 0.450 120.643 120.200 -0.012 0.000 2.204 125 E HA -0.161 4.045 4.350 -0.241 0.000 0.194 125 E C 1.862 178.463 176.600 0.001 0.000 0.989 125 E CA 0.924 57.322 56.400 -0.005 0.000 0.824 125 E CB -0.015 29.682 29.700 -0.005 0.000 0.756 125 E HN 0.345 nan 8.360 nan 0.000 0.477 126 Q N -0.210 119.589 119.800 -0.001 0.000 2.369 126 Q HA 0.016 4.211 4.340 -0.241 0.000 0.206 126 Q C 1.850 177.865 176.000 0.024 0.000 0.963 126 Q CA 0.452 56.263 55.803 0.013 0.000 0.894 126 Q CB 0.035 28.778 28.738 0.008 0.000 0.965 126 Q HN 0.313 nan 8.270 nan 0.000 0.475 127 L N 0.486 121.718 121.223 0.014 0.000 2.191 127 L HA -0.140 4.055 4.340 -0.241 0.000 0.212 127 L C 2.286 179.167 176.870 0.017 0.000 1.103 127 L CA 1.187 56.039 54.840 0.019 0.000 0.769 127 L CB -0.355 41.709 42.059 0.009 0.000 0.908 127 L HN 0.262 nan 8.230 nan 0.000 0.438 128 S N -2.634 113.075 115.700 0.015 0.000 2.603 128 S HA 0.002 4.327 4.470 -0.241 0.000 0.220 128 S C 0.502 175.114 174.600 0.020 0.000 0.967 128 S CA -0.404 57.805 58.200 0.014 0.000 0.920 128 S CB -0.423 62.784 63.200 0.011 0.000 0.773 128 S HN 0.199 nan 8.310 nan 0.000 0.529 129 D N 2.500 122.916 120.400 0.027 0.000 2.458 129 D HA 0.167 4.662 4.640 -0.241 0.000 0.243 129 D C -0.254 176.067 176.300 0.034 0.000 1.146 129 D CA 0.144 54.164 54.000 0.035 0.000 0.877 129 D CB 1.118 41.947 40.800 0.048 0.000 1.176 129 D HN 0.048 nan 8.370 nan 0.000 0.461 130 V N 4.402 124.338 119.914 0.037 0.000 2.439 130 V HA 0.027 4.002 4.120 -0.241 0.000 0.271 130 V C 1.629 177.752 176.094 0.048 0.000 1.040 130 V CA -0.011 62.314 62.300 0.041 0.000 1.002 130 V CB 0.477 32.328 31.823 0.046 0.000 1.000 130 V HN 0.456 nan 8.190 nan 0.000 0.477 131 I N 0.183 120.777 120.570 0.041 0.000 3.708 131 I HA 0.444 4.469 4.170 -0.241 0.000 0.302 131 I C 0.334 176.488 176.117 0.060 0.000 1.255 131 I CA 0.488 61.813 61.300 0.041 0.000 1.362 131 I CB 0.638 38.643 38.000 0.007 0.000 1.100 131 I HN 0.486 nan 8.210 nan 0.000 0.434 132 D N 2.198 122.649 120.400 0.086 0.000 2.479 132 D HA 0.150 4.645 4.640 -0.241 0.000 0.246 132 D C 0.511 176.942 176.300 0.219 0.000 1.336 132 D CA -0.403 53.699 54.000 0.170 0.000 0.967 132 D CB 1.537 42.486 40.800 0.247 0.000 1.275 132 D HN 0.349 nan 8.370 nan 0.000 0.577 133 K N 1.806 122.300 120.400 0.155 0.000 2.432 133 K HA 0.078 4.253 4.320 -0.241 0.000 0.196 133 K C 0.256 176.928 176.600 0.120 0.000 1.038 133 K CA 0.198 56.559 56.287 0.123 0.000 0.986 133 K CB 0.296 32.839 32.500 0.070 0.000 0.782 133 K HN 0.028 nan 8.250 nan 0.000 0.485 134 N N 0.651 119.418 118.700 0.111 0.000 2.410 134 N HA 0.062 4.657 4.740 -0.241 0.000 0.231 134 N C -1.327 173.967 175.510 -0.359 0.000 1.172 134 N CA 0.257 53.248 53.050 -0.099 0.000 0.849 134 N CB -0.019 38.372 38.487 -0.160 0.000 1.116 134 N HN 0.226 nan 8.380 nan 0.000 0.485 135 W N -0.601 120.701 121.300 0.003 0.000 2.962 135 W HA 0.370 5.032 4.660 0.004 0.000 0.341 135 W C -0.268 176.252 176.519 0.001 0.000 1.155 135 W CA -0.594 56.752 57.345 0.002 0.000 1.165 135 W CB 0.900 30.360 29.460 0.000 0.000 1.435 135 W HN -0.307 nan 8.180 nan 0.000 0.546 136 T N 3.138 117.840 114.554 0.248 0.000 2.809 136 T HA 0.423 4.628 4.350 -0.241 0.000 0.296 136 T C -1.923 172.864 174.700 0.146 0.000 1.015 136 T CA -1.007 61.181 62.100 0.146 0.000 0.954 136 T CB 0.788 69.706 68.868 0.083 0.000 0.950 136 T HN 0.123 nan 8.240 nan 0.000 0.450 137 P HA 0.494 nan 4.420 nan 0.000 0.278 137 P C -2.934 174.442 177.300 0.126 0.000 1.266 137 P CA -1.920 61.234 63.100 0.091 0.000 0.807 137 P CB -0.235 31.497 31.700 0.052 0.000 1.094 138 P HA 0.002 nan 4.420 nan 0.000 0.267 138 P C -0.472 176.869 177.300 0.068 0.000 1.201 138 P CA 0.058 63.235 63.100 0.128 0.000 0.775 138 P CB 0.176 31.929 31.700 0.088 0.000 0.854 139 V N 2.591 122.534 119.914 0.048 0.000 2.461 139 V HA 0.258 4.233 4.120 -0.241 0.000 0.275 139 V C 0.934 177.018 176.094 -0.016 0.000 1.047 139 V CA -0.000 62.268 62.300 -0.053 0.000 0.955 139 V CB 0.482 32.202 31.823 -0.171 0.000 0.988 139 V HN 0.709 nan 8.190 nan 0.000 0.471 140 T N 2.016 116.555 114.554 -0.024 0.000 2.923 140 T HA 0.402 4.607 4.350 -0.241 0.000 0.281 140 T C 1.051 175.741 174.700 -0.016 0.000 0.995 140 T CA -0.667 61.429 62.100 -0.006 0.000 0.985 140 T CB 1.531 70.399 68.868 -0.000 0.000 1.114 140 T HN 0.484 nan 8.240 nan 0.000 0.548 141 R N -0.028 120.476 120.500 0.007 0.000 2.103 141 R HA -0.183 4.012 4.340 -0.241 0.000 0.242 141 R C 2.530 178.834 176.300 0.006 0.000 1.142 141 R CA 2.039 58.150 56.100 0.018 0.000 0.960 141 R CB -0.402 29.936 30.300 0.062 0.000 0.858 141 R HN 0.871 nan 8.270 nan 0.000 0.439 142 Q N -0.207 119.596 119.800 0.004 0.000 2.050 142 Q HA -0.138 4.057 4.340 -0.241 0.000 0.202 142 Q C 1.956 177.940 176.000 -0.026 0.000 0.980 142 Q CA 1.923 57.724 55.803 -0.003 0.000 0.840 142 Q CB 0.069 28.805 28.738 -0.004 0.000 0.898 142 Q HN 0.254 nan 8.270 nan 0.000 0.424 143 V N 0.865 120.755 119.914 -0.041 0.000 2.343 143 V HA -0.271 3.704 4.120 -0.241 0.000 0.247 143 V C 2.452 178.495 176.094 -0.086 0.000 1.051 143 V CA 2.097 64.357 62.300 -0.066 0.000 1.036 143 V CB -0.597 31.178 31.823 -0.081 0.000 0.654 143 V HN 0.344 nan 8.190 nan 0.000 0.451 144 R N 0.256 120.702 120.500 -0.089 0.000 2.075 144 R HA -0.050 4.146 4.340 -0.241 0.000 0.232 144 R C 2.054 178.295 176.300 -0.098 0.000 1.126 144 R CA 1.626 57.659 56.100 -0.111 0.000 0.963 144 R CB -0.696 29.534 30.300 -0.117 0.000 0.858 144 R HN 0.468 nan 8.270 nan 0.000 0.435 145 L N -0.401 120.783 121.223 -0.064 0.000 2.046 145 L HA -0.155 4.040 4.340 -0.241 0.000 0.208 145 L C 2.281 179.122 176.870 -0.048 0.000 1.077 145 L CA 1.170 55.983 54.840 -0.045 0.000 0.747 145 L CB -0.486 41.578 42.059 0.008 0.000 0.896 145 L HN 0.049 nan 8.230 nan 0.000 0.432 146 V N -1.043 118.844 119.914 -0.046 0.000 2.343 146 V HA -0.262 3.713 4.120 -0.241 0.000 0.247 146 V C 2.572 178.630 176.094 -0.059 0.000 1.051 146 V CA 1.937 64.210 62.300 -0.047 0.000 1.036 146 V CB -0.307 31.491 31.823 -0.043 0.000 0.654 146 V HN 0.370 nan 8.190 nan 0.000 0.451 147 S N 0.188 115.843 115.700 -0.075 0.000 2.368 147 S HA -0.182 4.143 4.470 -0.241 0.000 0.225 147 S C 2.213 176.766 174.600 -0.077 0.000 1.030 147 S CA 1.471 59.622 58.200 -0.082 0.000 0.999 147 S CB -0.462 62.672 63.200 -0.108 0.000 0.844 147 S HN 0.661 nan 8.310 nan 0.000 0.459 148 A N 1.599 124.364 122.820 -0.092 0.000 1.898 148 A HA -0.034 4.142 4.320 -0.241 0.000 0.216 148 A C 1.985 179.522 177.584 -0.078 0.000 1.181 148 A CA 1.068 53.042 52.037 -0.105 0.000 0.620 148 A CB -0.515 18.403 19.000 -0.137 0.000 0.819 148 A HN 0.403 nan 8.150 nan 0.000 0.442 149 I N 0.443 120.977 120.570 -0.061 0.000 2.252 149 I HA -0.186 3.839 4.170 -0.241 0.000 0.245 149 I C 2.181 178.278 176.117 -0.033 0.000 1.102 149 I CA 2.015 63.290 61.300 -0.042 0.000 1.385 149 I CB -1.502 36.477 38.000 -0.034 0.000 1.064 149 I HN 0.467 nan 8.210 nan 0.000 0.414 150 D N 1.071 121.447 120.400 -0.041 0.000 2.116 150 D HA -0.275 4.220 4.640 -0.241 0.000 0.193 150 D C 2.023 178.298 176.300 -0.041 0.000 0.998 150 D CA 1.765 55.737 54.000 -0.046 0.000 0.836 150 D CB -0.115 40.652 40.800 -0.055 0.000 0.951 150 D HN 0.332 nan 8.370 nan 0.000 0.449 151 D N -0.386 120.006 120.400 -0.013 0.000 2.104 151 D HA -0.209 4.287 4.640 -0.241 0.000 0.194 151 D C 1.996 178.398 176.300 0.171 0.000 0.994 151 D CA 1.676 55.716 54.000 0.067 0.000 0.830 151 D CB -0.207 40.655 40.800 0.104 0.000 0.959 151 D HN 0.306 nan 8.370 nan 0.000 0.452 152 A N 1.052 123.933 122.820 0.102 0.000 1.877 152 A HA -0.039 4.137 4.320 -0.241 0.000 0.216 152 A C 1.749 179.423 177.584 0.150 0.000 1.186 152 A CA 0.957 53.088 52.037 0.156 0.000 0.620 152 A CB -0.768 18.263 19.000 0.052 0.000 0.822 152 A HN 0.189 nan 8.150 nan 0.000 0.443 156 S N 0.421 115.954 115.700 -0.280 0.000 2.383 156 S HA -0.083 4.242 4.470 -0.241 0.000 0.227 156 S C 2.227 176.565 174.600 -0.436 0.000 1.026 156 S CA 1.314 58.974 58.200 -0.900 0.000 0.981 156 S CB -0.589 62.143 63.200 -0.779 0.000 0.818 156 S HN 0.451 nan 8.310 nan 0.000 0.472 157 G N 1.148 109.791 108.800 -0.263 0.000 2.418 157 G HA2 -0.158 3.657 3.960 -0.241 0.000 0.217 157 G HA3 -0.158 3.657 3.960 -0.241 0.000 0.217 157 G C 1.549 176.324 174.900 -0.209 0.000 1.158 157 G CA 0.748 45.708 45.100 -0.233 0.000 0.771 157 G HN 0.614 nan 8.290 nan 0.000 0.545 158 Q N 0.184 119.908 119.800 -0.127 0.000 2.124 158 Q HA -0.002 4.194 4.340 -0.241 0.000 0.202 158 Q C 2.986 179.032 176.000 0.076 0.000 0.977 158 Q CA 1.129 56.924 55.803 -0.013 0.000 0.850 158 Q CB -0.262 28.525 28.738 0.081 0.000 0.901 158 Q HN 0.483 nan 8.270 nan 0.000 0.429 159 A N 0.365 123.217 122.820 0.053 0.000 1.940 159 A HA -0.154 4.022 4.320 -0.241 0.000 0.219 159 A C 2.317 179.956 177.584 0.092 0.000 1.176 159 A CA 1.325 53.428 52.037 0.110 0.000 0.631 159 A CB -0.674 18.379 19.000 0.089 0.000 0.814 159 A HN 0.220 nan 8.150 nan 0.000 0.446 160 V N -1.358 118.578 119.914 0.038 0.000 2.332 160 V HA -0.279 3.696 4.120 -0.241 0.000 0.248 160 V C 2.402 178.635 176.094 0.231 0.000 1.055 160 V CA 1.980 64.339 62.300 0.099 0.000 1.038 160 V CB -1.005 30.854 31.823 0.060 0.000 0.651 160 V HN 0.627 nan 8.190 nan 0.000 0.450 161 Y N 1.058 121.360 120.300 0.003 0.000 2.163 161 Y HA -0.184 4.221 4.550 -0.241 0.000 0.288 161 Y C 2.875 178.788 175.900 0.022 0.000 1.136 161 Y CA 1.552 59.657 58.100 0.009 0.000 1.147 161 Y CB -1.378 37.084 38.460 0.003 0.000 0.987 161 Y HN 0.227 nan 8.280 nan 0.000 0.509 162 T N 0.035 114.702 114.554 0.187 0.000 2.720 162 T HA -0.227 3.978 4.350 -0.241 0.000 0.268 162 T C 2.137 176.892 174.700 0.092 0.000 1.037 162 T CA 1.602 63.774 62.100 0.120 0.000 1.144 162 T CB -0.217 68.732 68.868 0.135 0.000 0.864 162 T HN 0.247 nan 8.240 nan 0.000 0.444 163 R N 0.926 121.488 120.500 0.103 0.000 2.083 163 R HA -0.109 4.086 4.340 -0.241 0.000 0.237 163 R C 2.548 178.878 176.300 0.049 0.000 1.137 163 R CA 1.536 57.684 56.100 0.079 0.000 0.951 163 R CB -0.142 30.209 30.300 0.084 0.000 0.851 163 R HN 0.350 nan 8.270 nan 0.000 0.434 164 R N 0.173 120.696 120.500 0.039 0.000 2.091 164 R HA -0.119 4.076 4.340 -0.241 0.000 0.238 164 R C 2.424 178.707 176.300 -0.027 0.000 1.136 164 R CA 1.621 57.715 56.100 -0.010 0.000 0.959 164 R CB -0.370 29.893 30.300 -0.061 0.000 0.856 164 R HN 0.284 nan 8.270 nan 0.000 0.437 165 L N -0.064 121.145 121.223 -0.024 0.000 2.141 165 L HA -0.119 4.076 4.340 -0.241 0.000 0.209 165 L C 2.193 179.062 176.870 -0.001 0.000 1.094 165 L CA 0.747 55.573 54.840 -0.023 0.000 0.763 165 L CB -0.192 41.858 42.059 -0.015 0.000 0.908 165 L HN 0.037 nan 8.230 nan 0.000 0.437 166 V N 0.156 120.081 119.914 0.017 0.000 2.500 166 V HA -0.123 3.852 4.120 -0.241 0.000 0.243 166 V C 1.845 177.951 176.094 0.020 0.000 1.039 166 V CA 1.616 63.930 62.300 0.024 0.000 1.053 166 V CB 0.156 32.004 31.823 0.042 0.000 0.695 166 V HN 0.507 nan 8.190 nan 0.000 0.463 167 I N -2.268 118.314 120.570 0.021 0.000 4.082 167 I HA 0.561 4.586 4.170 -0.241 0.000 0.337 167 I C 1.294 177.416 176.117 0.009 0.000 1.352 167 I CA 0.682 61.993 61.300 0.018 0.000 1.097 167 I CB 0.371 38.386 38.000 0.026 0.000 1.048 167 I HN 0.329 nan 8.210 nan 0.000 0.393 168 G N 2.628 111.428 108.800 0.001 0.000 2.153 168 G HA2 -0.319 3.496 3.960 -0.241 0.000 0.252 168 G HA3 -0.319 3.496 3.960 -0.241 0.000 0.252 168 G C 0.090 174.986 174.900 -0.007 0.000 0.994 168 G CA 0.951 46.046 45.100 -0.009 0.000 0.698 168 G HN 0.824 nan 8.290 nan 0.000 0.521 169 K N 0.000 120.400 120.400 0.001 0.000 2.780 169 K HA 0.000 4.175 4.320 -0.241 0.000 0.191 169 K CA 0.000 56.290 56.287 0.005 0.000 0.838 169 K CB 0.000 32.505 32.500 0.008 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543