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 1qb6_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.097 176.117 -0.033 0.000 1.063 7 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 7 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 8 V N 3.344 123.253 119.914 -0.008 0.000 2.483 8 V HA 0.738 4.860 4.120 0.004 0.000 0.295 8 V C 1.147 177.241 176.094 -0.001 0.000 1.035 8 V CA 0.238 62.531 62.300 -0.011 0.000 0.896 8 V CB 1.368 33.188 31.823 -0.005 0.000 0.986 8 V HN 1.142 nan 8.190 nan 0.000 0.447 9 G N 3.152 111.946 108.800 -0.010 0.000 2.179 9 G HA2 -0.145 3.818 3.960 0.004 0.000 0.257 9 G HA3 -0.145 3.818 3.960 0.004 0.000 0.257 9 G C 0.480 175.388 174.900 0.013 0.000 1.010 9 G CA 0.332 45.425 45.100 -0.012 0.000 0.736 9 G HN 1.343 nan 8.290 nan 0.000 0.513 10 G N -0.782 108.029 108.800 0.018 0.000 2.641 10 G HA2 0.849 4.811 3.960 0.004 0.000 0.239 10 G HA3 0.849 4.811 3.960 0.004 0.000 0.239 10 G C -0.274 174.693 174.900 0.111 0.000 1.402 10 G CA -0.472 44.657 45.100 0.048 0.000 1.046 10 G HN 1.255 nan 8.290 nan 0.000 0.565 11 Y N -3.105 117.173 120.300 -0.037 0.000 2.605 11 Y HA 0.686 5.238 4.550 0.004 0.000 0.343 11 Y C -0.133 175.739 175.900 -0.047 0.000 1.036 11 Y CA -1.300 56.779 58.100 -0.036 0.000 1.065 11 Y CB 0.796 39.238 38.460 -0.030 0.000 1.288 11 Y HN 0.388 nan 8.280 nan 0.000 0.481 12 T N 1.755 116.361 114.554 0.087 0.000 2.769 12 T HA 0.073 4.426 4.350 0.004 0.000 0.293 12 T C 0.832 175.533 174.700 0.003 0.000 0.931 12 T CA -0.331 61.763 62.100 -0.011 0.000 1.139 12 T CB 0.195 69.081 68.868 0.030 0.000 0.881 12 T HN 0.913 nan 8.240 nan 0.000 0.532 13 c N 2.725 121.222 118.600 -0.172 0.000 2.413 13 c HA 0.306 4.879 4.570 0.004 0.000 0.276 13 c C 1.724 175.819 174.090 0.008 0.000 1.236 13 c CA 0.466 56.714 56.329 -0.135 0.000 1.735 13 c CB -1.686 40.684 42.510 -0.234 0.000 2.031 13 c HN 1.256 nan 8.230 nan 0.000 0.474 14 G N -0.796 107.998 108.800 -0.011 0.000 2.770 14 G HA2 0.426 4.389 3.960 0.004 0.000 0.686 14 G HA3 0.426 4.389 3.960 0.004 0.000 0.686 14 G C -0.502 174.393 174.900 -0.007 0.000 1.180 14 G CA -0.480 44.628 45.100 0.012 0.000 0.767 14 G HN 1.082 nan 8.290 nan 0.000 0.646 15 A N 1.296 124.122 122.820 0.010 0.000 2.548 15 A HA 0.520 4.842 4.320 0.004 0.000 0.247 15 A C 1.317 178.903 177.584 0.004 0.000 1.067 15 A CA 1.143 53.191 52.037 0.018 0.000 0.757 15 A CB -0.512 18.506 19.000 0.031 0.000 0.996 15 A HN 2.221 nan 8.150 nan 0.000 0.504 16 N N 1.284 119.984 118.700 -0.000 0.000 2.710 16 N HA -0.167 4.575 4.740 0.004 0.000 0.249 16 N C 0.539 176.025 175.510 -0.041 0.000 1.059 16 N CA 1.224 54.264 53.050 -0.017 0.000 0.720 16 N CB -1.405 37.085 38.487 0.004 0.000 0.983 16 N HN 0.659 nan 8.380 nan 0.000 0.544 17 T N -0.957 113.560 114.554 -0.061 0.000 3.057 17 T HA 0.123 4.476 4.350 0.004 0.000 0.254 17 T C 0.643 175.271 174.700 -0.121 0.000 1.094 17 T CA 0.541 62.606 62.100 -0.057 0.000 1.088 17 T CB 0.506 69.358 68.868 -0.026 0.000 0.934 17 T HN 0.140 nan 8.240 nan 0.000 0.497 18 V N 4.045 123.826 119.914 -0.222 0.000 2.260 18 V HA 0.226 4.348 4.120 0.004 0.000 0.263 18 V C -1.523 174.271 176.094 -0.500 0.000 1.036 18 V CA -1.461 60.549 62.300 -0.483 0.000 0.874 18 V CB 1.009 32.540 31.823 -0.486 0.000 1.116 18 V HN 0.172 nan 8.190 nan 0.000 0.454 19 P HA -0.161 nan 4.420 nan 0.000 0.218 19 P C 1.215 178.451 177.300 -0.107 0.000 1.149 19 P CA 1.427 64.434 63.100 -0.155 0.000 0.817 19 P CB 0.101 31.783 31.700 -0.029 0.000 0.785 20 Y N -0.662 119.666 120.300 0.046 0.000 2.529 20 Y HA 0.298 4.850 4.550 0.003 0.000 0.290 20 Y C 1.242 177.184 175.900 0.069 0.000 1.177 20 Y CA -1.009 57.124 58.100 0.055 0.000 1.305 20 Y CB -1.562 36.926 38.460 0.046 0.000 1.047 20 Y HN -0.079 nan 8.280 nan 0.000 0.522 21 Q N 1.826 121.567 119.800 -0.099 0.000 2.296 21 Q HA 0.445 4.788 4.340 0.004 0.000 0.262 21 Q C -1.257 174.855 176.000 0.187 0.000 0.981 21 Q CA -0.233 55.601 55.803 0.052 0.000 0.905 21 Q CB 1.081 29.741 28.738 -0.129 0.000 1.186 21 Q HN 0.241 nan 8.270 nan 0.000 0.399 22 V N 3.435 123.492 119.914 0.237 0.000 2.715 22 V HA 0.539 4.661 4.120 0.004 0.000 0.310 22 V C -0.658 175.605 176.094 0.281 0.000 1.054 22 V CA -0.675 61.759 62.300 0.223 0.000 0.928 22 V CB 2.186 34.092 31.823 0.137 0.000 1.007 22 V HN 0.866 nan 8.190 nan 0.000 0.437 23 S N 4.664 120.444 115.700 0.134 0.000 2.451 23 S HA 0.656 5.129 4.470 0.004 0.000 0.301 23 S C -0.832 173.687 174.600 -0.134 0.000 1.116 23 S CA -0.637 57.572 58.200 0.014 0.000 1.093 23 S CB 0.493 63.476 63.200 -0.361 0.000 1.017 23 S HN 0.532 nan 8.310 nan 0.000 0.482 24 L N 5.226 126.255 121.223 -0.323 0.000 2.275 24 L HA 0.515 4.858 4.340 0.004 0.000 0.288 24 L C 0.334 176.867 176.870 -0.562 0.000 1.046 24 L CA -0.674 53.853 54.840 -0.521 0.000 0.805 24 L CB 0.899 42.498 42.059 -0.768 0.000 1.193 24 L HN 0.633 nan 8.230 nan 0.000 0.426 25 N N 1.522 120.088 118.700 -0.223 0.000 2.258 25 N HA 0.318 5.061 4.740 0.004 0.000 0.299 25 N C -0.523 174.922 175.510 -0.108 0.000 1.047 25 N CA -0.318 52.634 53.050 -0.164 0.000 0.814 25 N CB 2.276 40.599 38.487 -0.273 0.000 1.413 25 N HN 0.572 nan 8.380 nan 0.000 0.478 26 S N 0.990 116.482 115.700 -0.348 0.000 2.835 26 S HA 0.430 4.902 4.470 0.004 0.000 0.248 26 S C 0.846 175.063 174.600 -0.638 0.000 1.070 26 S CA 0.104 57.998 58.200 -0.510 0.000 1.090 26 S CB -0.024 62.792 63.200 -0.640 0.000 0.978 26 S HN 0.949 nan 8.310 nan 0.000 0.510 27 G N 0.685 109.219 108.800 -0.443 0.000 2.211 27 G HA2 -0.100 3.862 3.960 0.004 0.000 0.201 27 G HA3 -0.100 3.862 3.960 0.004 0.000 0.201 27 G C -0.250 174.620 174.900 -0.050 0.000 0.997 27 G CA 0.179 45.162 45.100 -0.195 0.000 0.652 27 G HN 1.323 nan 8.290 nan 0.000 0.500 28 Y N -2.276 117.998 120.300 -0.043 0.000 2.702 28 Y HA 0.699 5.252 4.550 0.004 0.000 0.336 28 Y C -0.469 175.449 175.900 0.030 0.000 1.203 28 Y CA -1.478 56.606 58.100 -0.027 0.000 1.072 28 Y CB 0.118 38.562 38.460 -0.026 0.000 1.327 28 Y HN 0.412 nan 8.280 nan 0.000 0.456 29 H N 2.143 121.251 119.070 0.063 0.000 2.803 29 H HA 0.366 4.924 4.556 0.004 0.000 0.330 29 H C -0.109 175.348 175.328 0.216 0.000 1.057 29 H CA 0.311 56.337 56.048 -0.037 0.000 1.458 29 H CB 0.621 30.277 29.762 -0.177 0.000 1.470 29 H HN 0.676 nan 8.280 nan 0.000 0.560 30 F N 0.969 120.540 119.950 -0.631 0.000 2.876 30 F HA 0.440 4.969 4.527 0.004 0.000 0.344 30 F C -0.612 174.948 175.800 -0.399 0.000 1.029 30 F CA -0.613 57.217 58.000 -0.285 0.000 1.154 30 F CB 0.183 39.177 39.000 -0.011 0.000 1.040 30 F HN 0.478 nan 8.300 nan 0.000 0.576 31 c N 0.644 118.474 118.600 -1.282 0.000 3.312 31 c HA 0.758 5.331 4.570 0.004 0.000 0.332 31 c C 0.602 174.492 174.090 -0.332 0.000 1.340 31 c CA -0.616 55.347 56.329 -0.610 0.000 1.265 31 c CB 1.131 43.341 42.510 -0.501 0.000 1.563 31 c HN 0.690 nan 8.230 nan 0.000 0.471 32 G N -0.226 108.583 108.800 0.017 0.000 2.531 32 G HA2 0.811 4.774 3.960 0.004 0.000 0.313 32 G HA3 0.811 4.774 3.960 0.004 0.000 0.313 32 G C -0.283 174.657 174.900 0.068 0.000 1.238 32 G CA 0.201 45.417 45.100 0.193 0.000 0.994 32 G HN 1.462 nan 8.290 nan 0.000 0.493 33 G N -1.773 107.103 108.800 0.127 0.000 2.559 33 G HA2 0.526 4.488 3.960 0.004 0.000 0.291 33 G HA3 0.526 4.488 3.960 0.004 0.000 0.291 33 G C -1.395 173.598 174.900 0.154 0.000 1.424 33 G CA -0.308 44.852 45.100 0.099 0.000 0.786 33 G HN 0.849 nan 8.290 nan 0.000 0.485 34 S N -0.770 115.019 115.700 0.148 0.000 2.538 34 S HA 0.566 5.038 4.470 0.004 0.000 0.288 34 S C -0.926 173.769 174.600 0.159 0.000 1.108 34 S CA -0.473 57.836 58.200 0.182 0.000 0.971 34 S CB 1.714 65.000 63.200 0.143 0.000 1.041 34 S HN 0.765 nan 8.310 nan 0.000 0.483 35 L N 4.955 126.287 121.223 0.182 0.000 2.265 35 L HA 0.531 4.874 4.340 0.004 0.000 0.288 35 L C 0.576 177.526 176.870 0.133 0.000 1.058 35 L CA -0.019 54.914 54.840 0.156 0.000 0.809 35 L CB 0.407 42.557 42.059 0.152 0.000 1.179 35 L HN 0.843 nan 8.230 nan 0.000 0.429 36 I N 1.374 122.022 120.570 0.131 0.000 3.968 36 I HA 0.429 4.602 4.170 0.004 0.000 0.328 36 I C -0.253 175.922 176.117 0.097 0.000 1.290 36 I CA -0.104 61.251 61.300 0.092 0.000 1.163 36 I CB -0.061 37.978 38.000 0.065 0.000 1.024 36 I HN 0.724 nan 8.210 nan 0.000 0.413 37 N N -0.401 118.380 118.700 0.135 0.000 3.355 37 N HA 0.052 4.795 4.740 0.004 0.000 0.238 37 N C 0.361 175.949 175.510 0.130 0.000 1.466 37 N CA -0.043 53.084 53.050 0.128 0.000 0.882 37 N CB 0.586 39.154 38.487 0.134 0.000 1.406 37 N HN -0.089 nan 8.380 nan 0.000 0.500 38 S N -1.004 114.757 115.700 0.102 0.000 2.442 38 S HA -0.193 4.279 4.470 0.004 0.000 0.236 38 S C 0.659 175.285 174.600 0.043 0.000 1.007 38 S CA 1.345 59.585 58.200 0.067 0.000 0.965 38 S CB -0.555 62.674 63.200 0.047 0.000 0.773 38 S HN 0.648 nan 8.310 nan 0.000 0.504 39 Q N -1.343 118.496 119.800 0.064 0.000 2.246 39 Q HA 0.284 4.627 4.340 0.004 0.000 0.222 39 Q C -0.894 174.945 176.000 -0.269 0.000 0.851 39 Q CA -0.187 55.546 55.803 -0.117 0.000 0.945 39 Q CB 0.413 29.049 28.738 -0.169 0.000 1.122 39 Q HN 0.631 nan 8.270 nan 0.000 0.508 40 W N 0.439 121.742 121.300 0.005 0.000 2.844 40 W HA 0.566 5.229 4.660 0.004 0.000 0.340 40 W C -0.836 175.693 176.519 0.016 0.000 1.093 40 W CA -0.689 56.657 57.345 0.001 0.000 1.212 40 W CB 1.613 31.062 29.460 -0.018 0.000 1.422 40 W HN -0.351 nan 8.180 nan 0.000 0.515 41 V N 3.047 123.129 119.914 0.279 0.000 2.735 41 V HA 0.575 4.698 4.120 0.004 0.000 0.310 41 V C -0.592 175.620 176.094 0.196 0.000 1.061 41 V CA -1.091 61.320 62.300 0.184 0.000 0.913 41 V CB 1.882 33.772 31.823 0.112 0.000 1.005 41 V HN 0.298 nan 8.190 nan 0.000 0.428 42 V N 2.964 122.967 119.914 0.148 0.000 2.547 42 V HA 0.848 4.971 4.120 0.004 0.000 0.299 42 V C 0.127 176.281 176.094 0.100 0.000 1.040 42 V CA -0.083 62.294 62.300 0.129 0.000 0.913 42 V CB 1.573 33.463 31.823 0.112 0.000 0.992 42 V HN 0.964 nan 8.190 nan 0.000 0.449 43 S N 2.209 117.957 115.700 0.080 0.000 2.843 43 S HA 0.860 5.332 4.470 0.004 0.000 0.301 43 S C -0.785 173.814 174.600 -0.001 0.000 1.206 43 S CA 0.075 58.295 58.200 0.033 0.000 0.875 43 S CB 1.588 64.790 63.200 0.004 0.000 1.248 43 S HN 1.316 nan 8.310 nan 0.000 0.555 44 A N 0.645 123.426 122.820 -0.066 0.000 2.310 44 A HA 0.762 5.085 4.320 0.004 0.000 0.299 44 A C 1.211 178.679 177.584 -0.193 0.000 1.147 44 A CA 0.117 52.077 52.037 -0.127 0.000 0.818 44 A CB 0.447 19.299 19.000 -0.247 0.000 1.096 44 A HN 1.455 nan 8.150 nan 0.000 0.495 45 A N 1.254 123.904 122.820 -0.282 0.000 1.978 45 A HA -0.179 4.143 4.320 0.004 0.000 0.220 45 A C 1.772 179.091 177.584 -0.441 0.000 1.170 45 A CA 1.838 53.567 52.037 -0.514 0.000 0.636 45 A CB -0.996 17.323 19.000 -1.136 0.000 0.810 45 A HN 1.105 nan 8.150 nan 0.000 0.448 46 H N -2.148 116.774 119.070 -0.248 0.000 2.561 46 H HA -0.014 4.545 4.556 0.004 0.000 0.278 46 H C 1.321 176.719 175.328 0.116 0.000 1.014 46 H CA 1.270 57.346 56.048 0.047 0.000 1.211 46 H CB -0.566 29.300 29.762 0.173 0.000 1.365 46 H HN 0.402 nan 8.280 nan 0.000 0.594 47 c N 0.933 119.423 118.600 -0.183 0.000 2.697 47 c HA 0.082 4.654 4.570 0.004 0.000 0.267 47 c C 0.864 175.067 174.090 0.189 0.000 1.278 47 c CA -0.661 55.685 56.329 0.028 0.000 1.708 47 c CB -2.003 40.459 42.510 -0.081 0.000 1.860 47 c HN 0.593 nan 8.230 nan 0.000 0.589 48 Y N 3.086 123.397 120.300 0.018 0.000 2.810 48 Y HA 0.220 4.772 4.550 0.004 0.000 0.332 48 Y C 0.324 176.225 175.900 0.001 0.000 1.243 48 Y CA 1.118 59.230 58.100 0.020 0.000 1.537 48 Y CB 0.062 38.514 38.460 -0.012 0.000 1.265 48 Y HN 0.262 nan 8.280 nan 0.000 0.572 49 K N 3.212 123.012 120.400 -1.000 0.000 2.568 49 K HA 0.416 4.738 4.320 0.004 0.000 0.273 49 K C -1.458 174.601 176.600 -0.902 0.000 0.951 49 K CA -0.746 54.997 56.287 -0.907 0.000 0.854 49 K CB 1.669 33.787 32.500 -0.637 0.000 1.424 49 K HN 0.610 nan 8.250 nan 0.000 0.427 50 S N 0.345 115.692 115.700 -0.589 0.000 2.513 50 S HA 0.502 4.974 4.470 0.004 0.000 0.276 50 S C 0.177 174.634 174.600 -0.238 0.000 1.254 50 S CA 0.289 58.303 58.200 -0.311 0.000 1.053 50 S CB 1.263 64.371 63.200 -0.153 0.000 0.958 50 S HN 0.931 nan 8.310 nan 0.000 0.491 51 G N 2.624 111.324 108.800 -0.166 0.000 2.341 51 G HA2 -0.203 3.760 3.960 0.004 0.000 0.278 51 G HA3 -0.203 3.760 3.960 0.004 0.000 0.278 51 G C -0.248 174.569 174.900 -0.139 0.000 1.111 51 G CA -0.554 44.464 45.100 -0.137 0.000 0.982 51 G HN 0.648 nan 8.290 nan 0.000 0.502 52 I N -0.052 120.456 120.570 -0.103 0.000 2.472 52 I HA 0.386 4.559 4.170 0.004 0.000 0.290 52 I C 0.642 176.722 176.117 -0.060 0.000 1.016 52 I CA -0.400 60.874 61.300 -0.044 0.000 1.348 52 I CB 1.680 39.690 38.000 0.017 0.000 1.417 52 I HN 0.329 nan 8.210 nan 0.000 0.521 53 Q N 5.514 125.270 119.800 -0.073 0.000 2.331 53 Q HA 0.437 4.780 4.340 0.004 0.000 0.267 53 Q C -1.585 174.357 176.000 -0.097 0.000 1.006 53 Q CA -0.731 55.019 55.803 -0.089 0.000 0.818 53 Q CB 2.025 30.691 28.738 -0.121 0.000 1.276 53 Q HN 0.494 nan 8.270 nan 0.000 0.450 54 V N 5.036 124.914 119.914 -0.060 0.000 2.432 54 V HA 0.359 4.482 4.120 0.004 0.000 0.271 54 V C -0.001 176.091 176.094 -0.003 0.000 1.046 54 V CA -0.209 62.067 62.300 -0.040 0.000 0.945 54 V CB 0.942 32.757 31.823 -0.014 0.000 0.992 54 V HN 0.707 nan 8.190 nan 0.000 0.471 55 R N 4.983 125.469 120.500 -0.023 0.000 2.288 55 R HA 0.611 4.953 4.340 0.004 0.000 0.326 55 R C -1.306 175.064 176.300 0.115 0.000 0.959 55 R CA -0.650 55.488 56.100 0.064 0.000 0.834 55 R CB 1.268 31.476 30.300 -0.155 0.000 1.157 55 R HN 0.490 nan 8.270 nan 0.000 0.470 56 L N 0.429 121.753 121.223 0.168 0.000 2.358 56 L HA 0.531 4.874 4.340 0.004 0.000 0.268 56 L C 1.450 178.396 176.870 0.126 0.000 1.032 56 L CA -0.022 54.896 54.840 0.130 0.000 0.805 56 L CB 1.327 43.444 42.059 0.097 0.000 1.253 56 L HN 0.824 nan 8.230 nan 0.000 0.452 57 G N -0.650 108.213 108.800 0.105 0.000 2.180 57 G HA2 -0.226 3.736 3.960 0.004 0.000 0.263 57 G HA3 -0.226 3.736 3.960 0.004 0.000 0.263 57 G C 0.264 175.228 174.900 0.108 0.000 0.989 57 G CA -0.071 45.077 45.100 0.081 0.000 0.692 57 G HN 0.501 nan 8.290 nan 0.000 0.526 58 E N -0.106 120.193 120.200 0.165 0.000 2.338 58 E HA 0.360 4.712 4.350 0.004 0.000 0.272 58 E C 0.797 177.576 176.600 0.298 0.000 1.029 58 E CA 0.093 56.610 56.400 0.195 0.000 0.872 58 E CB 1.575 31.349 29.700 0.124 0.000 1.015 58 E HN 0.364 nan 8.360 nan 0.000 0.417 59 D N 1.351 121.897 120.400 0.242 0.000 3.061 59 D HA -0.060 4.582 4.640 0.004 0.000 0.243 59 D C -0.082 176.417 176.300 0.332 0.000 1.572 59 D CA -0.040 54.114 54.000 0.257 0.000 1.269 59 D CB 0.234 41.114 40.800 0.132 0.000 1.023 59 D HN 0.234 nan 8.370 nan 0.000 0.280 60 N N 1.079 119.885 118.700 0.177 0.000 2.401 60 N HA 0.082 4.824 4.740 0.004 0.000 0.255 60 N C 1.165 176.689 175.510 0.024 0.000 1.110 60 N CA -0.083 53.041 53.050 0.123 0.000 0.949 60 N CB 0.572 39.109 38.487 0.083 0.000 1.110 60 N HN 0.417 nan 8.380 nan 0.000 0.490 61 I N 0.254 120.757 120.570 -0.111 0.000 3.176 61 I HA 0.041 4.214 4.170 0.004 0.000 0.275 61 I C 0.477 176.508 176.117 -0.143 0.000 1.298 61 I CA 0.658 61.783 61.300 -0.292 0.000 1.445 61 I CB -0.079 37.507 38.000 -0.689 0.000 1.075 61 I HN 0.205 nan 8.210 nan 0.000 0.482 62 N N 0.468 119.134 118.700 -0.056 0.000 2.171 62 N HA 0.289 5.031 4.740 0.004 0.000 0.212 62 N C -0.500 175.016 175.510 0.011 0.000 1.184 62 N CA 0.230 53.267 53.050 -0.022 0.000 0.888 62 N CB 1.880 40.362 38.487 -0.009 0.000 1.038 62 N HN 0.141 nan 8.380 nan 0.000 0.517 63 V N 1.156 121.085 119.914 0.024 0.000 2.638 63 V HA 0.354 4.477 4.120 0.004 0.000 0.306 63 V C -0.138 175.990 176.094 0.057 0.000 1.052 63 V CA -0.842 61.481 62.300 0.039 0.000 0.885 63 V CB 2.780 34.624 31.823 0.036 0.000 0.999 63 V HN -0.294 nan 8.190 nan 0.000 0.424 64 V N 4.460 124.409 119.914 0.057 0.000 2.389 64 V HA 0.244 4.367 4.120 0.004 0.000 0.264 64 V C 0.874 176.980 176.094 0.021 0.000 1.049 64 V CA 0.138 62.469 62.300 0.052 0.000 0.932 64 V CB 0.847 32.695 31.823 0.042 0.000 1.011 64 V HN 1.028 nan 8.190 nan 0.000 0.475 65 E N 3.443 123.654 120.200 0.018 0.000 2.476 65 E HA 0.299 4.652 4.350 0.004 0.000 0.199 65 E C 1.625 178.221 176.600 -0.007 0.000 1.021 65 E CA 0.624 57.031 56.400 0.011 0.000 0.907 65 E CB 0.798 30.514 29.700 0.027 0.000 0.974 65 E HN 1.013 nan 8.360 nan 0.000 0.489 66 G N 1.534 110.315 108.800 -0.032 0.000 2.278 66 G HA2 -0.211 3.752 3.960 0.004 0.000 0.210 66 G HA3 -0.211 3.752 3.960 0.004 0.000 0.210 66 G C 0.724 175.591 174.900 -0.056 0.000 1.000 66 G CA -0.077 44.995 45.100 -0.047 0.000 0.635 66 G HN 0.169 nan 8.290 nan 0.000 0.495 67 N N 1.399 120.075 118.700 -0.040 0.000 2.235 67 N HA 0.221 4.964 4.740 0.004 0.000 0.209 67 N C -0.086 175.396 175.510 -0.048 0.000 1.122 67 N CA 0.330 53.359 53.050 -0.035 0.000 0.845 67 N CB 0.674 39.157 38.487 -0.005 0.000 1.004 67 N HN 0.573 nan 8.380 nan 0.000 0.499 68 E N 0.984 121.123 120.200 -0.103 0.000 2.343 68 E HA 0.233 4.585 4.350 0.004 0.000 0.269 68 E C -0.185 176.259 176.600 -0.260 0.000 1.047 68 E CA 0.040 56.354 56.400 -0.144 0.000 0.874 68 E CB 0.925 30.473 29.700 -0.253 0.000 1.033 68 E HN 0.071 nan 8.360 nan 0.000 0.409 69 Q N 2.023 121.745 119.800 -0.131 0.000 2.303 69 Q HA 0.355 4.698 4.340 0.004 0.000 0.267 69 Q C -1.061 175.011 176.000 0.119 0.000 1.011 69 Q CA -0.196 55.554 55.803 -0.089 0.000 0.740 69 Q CB 1.265 29.991 28.738 -0.020 0.000 1.250 69 Q HN 0.496 nan 8.270 nan 0.000 0.458 70 F N 4.000 123.932 119.950 -0.030 0.000 2.361 70 F HA 0.536 5.065 4.527 0.004 0.000 0.364 70 F C 0.144 175.920 175.800 -0.040 0.000 1.120 70 F CA -0.907 57.069 58.000 -0.040 0.000 1.102 70 F CB 0.825 39.799 39.000 -0.044 0.000 1.183 70 F HN 0.285 nan 8.300 nan 0.000 0.476 71 I N 2.101 122.754 120.570 0.138 0.000 2.499 71 I HA 0.213 4.385 4.170 0.004 0.000 0.288 71 I C -0.114 176.006 176.117 0.004 0.000 1.048 71 I CA -0.595 60.733 61.300 0.047 0.000 1.062 71 I CB 2.082 40.092 38.000 0.017 0.000 1.238 71 I HN 0.412 nan 8.210 nan 0.000 0.426 72 S N 3.396 119.088 115.700 -0.013 0.000 2.579 72 S HA 0.484 4.957 4.470 0.004 0.000 0.275 72 S C 0.228 174.795 174.600 -0.056 0.000 1.345 72 S CA -0.565 57.612 58.200 -0.037 0.000 1.031 72 S CB 1.043 64.221 63.200 -0.036 0.000 0.892 72 S HN 0.678 nan 8.310 nan 0.000 0.529 73 A N 1.680 124.463 122.820 -0.062 0.000 2.331 73 A HA 0.484 4.806 4.320 0.004 0.000 0.283 73 A C 1.103 178.638 177.584 -0.081 0.000 1.142 73 A CA -0.392 51.598 52.037 -0.079 0.000 0.812 73 A CB 0.399 19.365 19.000 -0.057 0.000 1.074 73 A HN 0.864 nan 8.150 nan 0.000 0.497 74 S N 1.399 117.030 115.700 -0.116 0.000 2.475 74 S HA 0.224 4.696 4.470 0.004 0.000 0.224 74 S C 0.559 175.119 174.600 -0.066 0.000 1.042 74 S CA 0.529 58.673 58.200 -0.093 0.000 0.935 74 S CB -0.020 63.107 63.200 -0.121 0.000 0.801 74 S HN 0.705 nan 8.310 nan 0.000 0.509 75 K N 0.269 120.620 120.400 -0.082 0.000 2.527 75 K HA 0.596 4.919 4.320 0.004 0.000 0.260 75 K C -1.840 174.783 176.600 0.038 0.000 0.937 75 K CA -0.331 55.950 56.287 -0.010 0.000 0.826 75 K CB 2.196 34.683 32.500 -0.022 0.000 1.359 75 K HN 0.083 nan 8.250 nan 0.000 0.434 76 S N 2.661 118.436 115.700 0.124 0.000 2.557 76 S HA 0.576 5.048 4.470 0.004 0.000 0.291 76 S C -1.007 173.721 174.600 0.213 0.000 1.116 76 S CA -0.655 57.662 58.200 0.195 0.000 0.992 76 S CB 0.764 64.121 63.200 0.262 0.000 1.028 76 S HN 0.442 nan 8.310 nan 0.000 0.484 77 I N 2.952 123.665 120.570 0.238 0.000 2.439 77 I HA 0.358 4.530 4.170 0.004 0.000 0.283 77 I C -0.653 175.618 176.117 0.255 0.000 1.023 77 I CA -0.801 60.637 61.300 0.229 0.000 1.100 77 I CB 1.615 39.759 38.000 0.241 0.000 1.238 77 I HN 0.255 nan 8.210 nan 0.000 0.445 78 V N 5.132 125.132 119.914 0.143 0.000 2.607 78 V HA 0.144 4.267 4.120 0.004 0.000 0.289 78 V C 0.668 176.826 176.094 0.105 0.000 1.053 78 V CA -0.562 61.785 62.300 0.078 0.000 0.996 78 V CB 1.082 32.861 31.823 -0.074 0.000 0.995 78 V HN 0.627 nan 8.190 nan 0.000 0.476 79 H N 7.800 126.810 119.070 -0.100 0.000 3.115 79 H HA -0.015 4.544 4.556 0.005 0.000 0.324 79 H C -1.415 173.801 175.328 -0.187 0.000 1.007 79 H CA -0.700 55.070 56.048 -0.462 0.000 1.385 79 H CB 1.468 30.822 29.762 -0.679 0.000 1.351 79 H HN 0.420 nan 8.280 nan 0.000 0.592 80 P HA -0.097 nan 4.420 nan 0.000 0.221 80 P C 0.570 177.875 177.300 0.008 0.000 1.145 80 P CA 1.018 64.027 63.100 -0.151 0.000 0.795 80 P CB 0.392 31.978 31.700 -0.189 0.000 0.775 81 S N -2.205 113.606 115.700 0.184 0.000 2.602 81 S HA 0.099 4.571 4.470 0.004 0.000 0.240 81 S C 0.230 174.919 174.600 0.147 0.000 0.992 81 S CA -0.669 57.634 58.200 0.171 0.000 0.971 81 S CB -0.818 62.487 63.200 0.175 0.000 0.855 81 S HN 0.193 nan 8.310 nan 0.000 0.481 82 Y N 3.576 123.900 120.300 0.040 0.000 2.717 82 Y HA 0.062 4.614 4.550 0.004 0.000 0.330 82 Y C 0.256 176.142 175.900 -0.025 0.000 1.217 82 Y CA 0.247 58.338 58.100 -0.016 0.000 1.506 82 Y CB 0.305 38.757 38.460 -0.012 0.000 1.268 82 Y HN 0.096 nan 8.280 nan 0.000 0.561 83 N N 4.075 122.398 118.700 -0.628 0.000 2.518 83 N HA 0.040 4.783 4.740 0.004 0.000 0.254 83 N C 0.252 175.227 175.510 -0.891 0.000 0.979 83 N CA 0.171 52.877 53.050 -0.573 0.000 0.930 83 N CB 1.411 39.727 38.487 -0.285 0.000 1.152 83 N HN 0.814 nan 8.380 nan 0.000 0.505 84 S N 2.738 117.910 115.700 -0.879 0.000 2.442 84 S HA -0.073 4.400 4.470 0.004 0.000 0.236 84 S C 1.105 175.503 174.600 -0.336 0.000 1.007 84 S CA 0.775 58.600 58.200 -0.625 0.000 0.965 84 S CB -0.219 62.836 63.200 -0.242 0.000 0.773 84 S HN 0.664 nan 8.310 nan 0.000 0.504 85 N N 1.043 119.561 118.700 -0.303 0.000 2.333 85 N HA -0.031 4.711 4.740 0.004 0.000 0.178 85 N C 1.723 177.060 175.510 -0.287 0.000 1.018 85 N CA 1.507 54.415 53.050 -0.238 0.000 0.882 85 N CB -0.085 38.294 38.487 -0.181 0.000 0.984 85 N HN 0.758 nan 8.380 nan 0.000 0.434 86 T N -1.748 112.621 114.554 -0.309 0.000 3.015 86 T HA 0.239 4.591 4.350 0.004 0.000 0.250 86 T C 0.987 175.446 174.700 -0.403 0.000 1.057 86 T CA -0.138 61.765 62.100 -0.328 0.000 1.066 86 T CB 0.336 69.076 68.868 -0.214 0.000 0.959 86 T HN 0.120 nan 8.240 nan 0.000 0.488 87 L N 0.224 121.245 121.223 -0.337 0.000 4.613 87 L HA -0.141 4.201 4.340 0.004 0.000 0.409 87 L C -0.043 176.817 176.870 -0.017 0.000 1.100 87 L CA 0.138 54.869 54.840 -0.180 0.000 1.029 87 L CB -2.232 39.592 42.059 -0.391 0.000 2.137 87 L HN 0.442 nan 8.230 nan 0.000 0.713 88 N N 1.805 120.460 118.700 -0.075 0.000 2.497 88 N HA 0.175 4.917 4.740 0.004 0.000 0.268 88 N C 0.544 176.089 175.510 0.058 0.000 1.171 88 N CA 1.110 54.164 53.050 0.007 0.000 0.948 88 N CB 0.163 38.629 38.487 -0.036 0.000 1.069 88 N HN 0.298 nan 8.380 nan 0.000 0.460 89 N N 0.645 119.393 118.700 0.080 0.000 2.780 89 N HA -0.215 4.527 4.740 0.004 0.000 0.247 89 N C -1.622 173.893 175.510 0.009 0.000 1.076 89 N CA 0.413 53.435 53.050 -0.047 0.000 0.688 89 N CB -1.016 37.336 38.487 -0.225 0.000 0.957 89 N HN 0.602 nan 8.380 nan 0.000 0.551 90 D N 1.289 121.744 120.400 0.091 0.000 2.508 90 D HA 0.439 5.082 4.640 0.004 0.000 0.224 90 D C -0.472 175.770 176.300 -0.097 0.000 1.171 90 D CA 0.128 54.180 54.000 0.086 0.000 1.006 90 D CB 0.120 41.085 40.800 0.276 0.000 1.073 90 D HN 0.464 nan 8.370 nan 0.000 0.513 91 I N 2.816 123.260 120.570 -0.211 0.000 2.722 91 I HA 0.373 4.545 4.170 0.004 0.000 0.292 91 I C -1.811 174.283 176.117 -0.040 0.000 1.267 91 I CA -0.778 60.424 61.300 -0.163 0.000 1.036 91 I CB 1.592 39.365 38.000 -0.379 0.000 1.281 91 I HN 0.249 nan 8.210 nan 0.000 0.423 92 M N 7.748 127.392 119.600 0.073 0.000 2.531 92 M HA 0.608 5.091 4.480 0.004 0.000 0.286 92 M C -2.335 174.098 176.300 0.222 0.000 1.232 92 M CA -0.658 54.747 55.300 0.174 0.000 0.877 92 M CB 2.472 35.122 32.600 0.083 0.000 1.726 92 M HN 0.529 nan 8.290 nan 0.000 0.463 93 L N 4.005 125.388 121.223 0.268 0.000 2.346 93 L HA 0.653 4.995 4.340 0.004 0.000 0.276 93 L C -1.139 175.937 176.870 0.345 0.000 1.006 93 L CA -0.740 54.269 54.840 0.280 0.000 0.817 93 L CB 2.204 44.340 42.059 0.128 0.000 1.272 93 L HN 0.691 nan 8.230 nan 0.000 0.421 94 I N 2.960 123.731 120.570 0.336 0.000 2.439 94 I HA 0.321 4.494 4.170 0.004 0.000 0.285 94 I C -0.322 175.751 176.117 -0.074 0.000 1.021 94 I CA -0.550 60.833 61.300 0.138 0.000 1.091 94 I CB 1.917 39.963 38.000 0.076 0.000 1.242 94 I HN 0.512 nan 8.210 nan 0.000 0.439 95 K N 6.998 127.137 120.400 -0.434 0.000 2.227 95 K HA 0.526 4.849 4.320 0.004 0.000 0.280 95 K C -0.701 175.603 176.600 -0.493 0.000 1.041 95 K CA -0.589 55.093 56.287 -1.008 0.000 0.905 95 K CB 1.077 32.807 32.500 -1.282 0.000 1.068 95 K HN 0.561 nan 8.250 nan 0.000 0.470 96 L N 3.206 124.166 121.223 -0.439 0.000 2.397 96 L HA 0.025 4.368 4.340 0.004 0.000 0.271 96 L C 1.764 178.508 176.870 -0.211 0.000 1.148 96 L CA -0.089 54.612 54.840 -0.232 0.000 0.825 96 L CB 1.094 43.055 42.059 -0.164 0.000 1.117 96 L HN 0.643 nan 8.230 nan 0.000 0.456 97 K N 1.347 121.666 120.400 -0.135 0.000 2.103 97 K HA -0.088 4.235 4.320 0.004 0.000 0.207 97 K C 0.763 177.310 176.600 -0.089 0.000 1.048 97 K CA 1.274 57.500 56.287 -0.102 0.000 0.930 97 K CB -0.078 32.382 32.500 -0.066 0.000 0.716 97 K HN 0.889 nan 8.250 nan 0.000 0.444 98 S N -2.254 113.399 115.700 -0.079 0.000 2.556 98 S HA 0.749 5.222 4.470 0.004 0.000 0.271 98 S C -0.514 174.051 174.600 -0.058 0.000 1.135 98 S CA -0.587 57.577 58.200 -0.059 0.000 0.858 98 S CB 1.831 65.008 63.200 -0.038 0.000 1.114 98 S HN 0.458 nan 8.310 nan 0.000 0.468 99 A N 1.401 124.195 122.820 -0.043 0.000 2.498 99 A HA 0.640 4.962 4.320 0.004 0.000 0.239 99 A C 0.854 178.430 177.584 -0.014 0.000 1.068 99 A CA 0.106 52.126 52.037 -0.028 0.000 0.766 99 A CB -0.664 18.330 19.000 -0.010 0.000 1.003 99 A HN 1.741 nan 8.150 nan 0.000 0.497 100 A N 2.125 124.944 122.820 -0.003 0.000 2.313 100 A HA 0.557 4.879 4.320 0.004 0.000 0.261 100 A C 0.603 178.194 177.584 0.011 0.000 1.090 100 A CA -0.151 51.891 52.037 0.009 0.000 0.807 100 A CB 0.112 19.127 19.000 0.025 0.000 1.055 100 A HN 0.956 nan 8.150 nan 0.000 0.492 101 S N 0.752 116.458 115.700 0.009 0.000 2.422 101 S HA 0.452 4.925 4.470 0.004 0.000 0.298 101 S C -0.268 174.342 174.600 0.017 0.000 1.118 101 S CA -0.327 57.879 58.200 0.009 0.000 1.083 101 S CB 0.173 63.373 63.200 -0.002 0.000 0.971 101 S HN 0.473 nan 8.310 nan 0.000 0.478 102 L N 4.586 125.823 121.223 0.023 0.000 2.326 102 L HA 0.485 4.827 4.340 0.004 0.000 0.278 102 L C 0.375 177.260 176.870 0.024 0.000 1.092 102 L CA -0.450 54.409 54.840 0.031 0.000 0.810 102 L CB 0.250 42.332 42.059 0.039 0.000 1.153 102 L HN 0.728 nan 8.230 nan 0.000 0.439 103 N N -0.742 117.974 118.700 0.026 0.000 3.522 103 N HA 0.204 4.946 4.740 0.004 0.000 0.328 103 N C 0.283 175.807 175.510 0.024 0.000 1.623 103 N CA -0.252 52.810 53.050 0.020 0.000 0.812 103 N CB 0.449 38.943 38.487 0.012 0.000 2.008 103 N HN 0.303 nan 8.380 nan 0.000 0.601 104 S N -1.199 114.512 115.700 0.019 0.000 2.453 104 S HA 0.051 4.524 4.470 0.004 0.000 0.231 104 S C 1.380 175.990 174.600 0.018 0.000 1.005 104 S CA 0.509 58.721 58.200 0.020 0.000 0.949 104 S CB -0.309 62.901 63.200 0.015 0.000 0.774 104 S HN 0.524 nan 8.310 nan 0.000 0.510 105 R N 0.170 120.680 120.500 0.016 0.000 2.290 105 R HA 0.355 4.697 4.340 0.004 0.000 0.197 105 R C -0.717 175.596 176.300 0.020 0.000 0.913 105 R CA 0.205 56.313 56.100 0.014 0.000 1.040 105 R CB 0.747 31.055 30.300 0.013 0.000 0.992 105 R HN 0.261 nan 8.270 nan 0.000 0.500 106 V N 0.754 120.686 119.914 0.031 0.000 2.462 106 V HA 0.675 4.798 4.120 0.004 0.000 0.288 106 V C -0.787 175.344 176.094 0.062 0.000 1.020 106 V CA -0.873 61.456 62.300 0.047 0.000 0.857 106 V CB 1.388 33.238 31.823 0.045 0.000 1.013 106 V HN 0.143 nan 8.190 nan 0.000 0.431 107 A N 3.445 126.318 122.820 0.089 0.000 2.515 107 A HA 0.988 5.310 4.320 0.004 0.000 0.296 107 A C -0.096 177.586 177.584 0.162 0.000 1.094 107 A CA -0.360 51.744 52.037 0.113 0.000 0.718 107 A CB 2.124 21.199 19.000 0.124 0.000 1.307 107 A HN 0.999 nan 8.150 nan 0.000 0.408 108 S N -0.019 115.760 115.700 0.132 0.000 2.654 108 S HA 0.731 5.203 4.470 0.004 0.000 0.283 108 S C -0.407 174.251 174.600 0.095 0.000 1.180 108 S CA -0.421 57.856 58.200 0.128 0.000 1.021 108 S CB 1.157 64.411 63.200 0.090 0.000 1.018 108 S HN 1.220 nan 8.310 nan 0.000 0.532 109 I N 2.075 122.657 120.570 0.019 0.000 2.412 109 I HA 0.465 4.638 4.170 0.004 0.000 0.296 109 I C 0.055 176.123 176.117 -0.081 0.000 0.987 109 I CA -0.123 61.093 61.300 -0.140 0.000 1.180 109 I CB 1.856 39.570 38.000 -0.477 0.000 1.340 109 I HN 0.904 nan 8.210 nan 0.000 0.455 110 S N 6.851 122.507 115.700 -0.072 0.000 2.603 110 S HA 0.548 5.020 4.470 0.004 0.000 0.268 110 S C -0.076 174.496 174.600 -0.045 0.000 1.317 110 S CA -0.878 57.298 58.200 -0.041 0.000 1.012 110 S CB 0.656 63.840 63.200 -0.027 0.000 0.926 110 S HN 0.563 nan 8.310 nan 0.000 0.539 111 L N 2.451 123.661 121.223 -0.022 0.000 2.371 111 L HA 0.391 4.733 4.340 0.004 0.000 0.272 111 L C -1.957 174.908 176.870 -0.007 0.000 1.124 111 L CA -2.040 52.797 54.840 -0.005 0.000 0.816 111 L CB 0.303 42.364 42.059 0.004 0.000 1.129 111 L HN 0.460 nan 8.230 nan 0.000 0.448 112 P HA 0.105 nan 4.420 nan 0.000 0.274 112 P C 0.195 177.493 177.300 -0.004 0.000 1.231 112 P CA -0.367 62.727 63.100 -0.009 0.000 0.790 112 P CB 0.921 32.615 31.700 -0.010 0.000 0.951 113 T N -2.566 111.981 114.554 -0.012 0.000 3.044 113 T HA 0.165 4.518 4.350 0.004 0.000 0.250 113 T C 0.730 175.422 174.700 -0.013 0.000 1.081 113 T CA 0.139 62.233 62.100 -0.010 0.000 1.040 113 T CB -0.298 68.563 68.868 -0.011 0.000 0.962 113 T HN 0.613 nan 8.240 nan 0.000 0.506 114 S N -0.559 115.129 115.700 -0.020 0.000 2.596 114 S HA 0.587 5.060 4.470 0.004 0.000 0.270 114 S C -0.518 174.058 174.600 -0.040 0.000 1.155 114 S CA -1.108 57.076 58.200 -0.027 0.000 0.827 114 S CB 0.849 64.031 63.200 -0.030 0.000 1.130 114 S HN 0.322 nan 8.310 nan 0.000 0.467 115 c N 1.812 120.382 118.600 -0.049 0.000 2.657 115 c HA 0.803 5.376 4.570 0.004 0.000 0.404 115 c C 1.304 175.331 174.090 -0.106 0.000 1.291 115 c CA -0.021 56.261 56.329 -0.077 0.000 2.218 115 c CB -0.200 42.267 42.510 -0.070 0.000 2.687 115 c HN 1.054 nan 8.230 nan 0.000 0.634 116 A N 2.267 124.986 122.820 -0.168 0.000 2.282 116 A HA 0.644 4.966 4.320 0.004 0.000 0.319 116 A C 0.155 177.632 177.584 -0.178 0.000 1.121 116 A CA -0.180 51.750 52.037 -0.178 0.000 0.836 116 A CB 0.380 19.237 19.000 -0.237 0.000 1.146 116 A HN 0.867 nan 8.150 nan 0.000 0.494 117 S N 0.318 115.937 115.700 -0.134 0.000 2.610 117 S HA 0.541 5.014 4.470 0.004 0.000 0.273 117 S C 0.636 175.166 174.600 -0.115 0.000 1.274 117 S CA -0.066 58.071 58.200 -0.105 0.000 1.023 117 S CB 1.238 64.394 63.200 -0.073 0.000 0.962 117 S HN 1.219 nan 8.310 nan 0.000 0.523 118 A N 1.169 123.938 122.820 -0.085 0.000 2.483 118 A HA 0.524 4.846 4.320 0.004 0.000 0.238 118 A C 1.513 179.059 177.584 -0.063 0.000 1.070 118 A CA 0.280 52.276 52.037 -0.069 0.000 0.770 118 A CB -0.932 18.046 19.000 -0.037 0.000 1.008 118 A HN 1.779 nan 8.150 nan 0.000 0.497 119 G N 0.819 109.581 108.800 -0.063 0.000 2.225 119 G HA2 -0.222 3.740 3.960 0.004 0.000 0.254 119 G HA3 -0.222 3.740 3.960 0.004 0.000 0.254 119 G C 0.531 175.395 174.900 -0.059 0.000 0.988 119 G CA 0.545 45.613 45.100 -0.055 0.000 0.625 119 G HN 1.252 nan 8.290 nan 0.000 0.527 120 T N 1.522 116.030 114.554 -0.076 0.000 2.888 120 T HA 0.446 4.799 4.350 0.004 0.000 0.301 120 T C 0.334 174.991 174.700 -0.071 0.000 1.001 120 T CA 0.458 62.513 62.100 -0.076 0.000 1.147 120 T CB 1.501 70.308 68.868 -0.102 0.000 0.931 120 T HN 0.410 nan 8.240 nan 0.000 0.541 121 Q N 1.412 121.185 119.800 -0.046 0.000 2.261 121 Q HA 0.464 4.806 4.340 0.004 0.000 0.252 121 Q C -0.938 175.046 176.000 -0.026 0.000 0.915 121 Q CA -0.111 55.676 55.803 -0.028 0.000 0.915 121 Q CB 0.531 29.268 28.738 -0.001 0.000 1.204 121 Q HN 0.817 nan 8.270 nan 0.000 0.421 122 c N 2.227 120.815 118.600 -0.020 0.000 3.044 122 c HA 0.700 5.273 4.570 0.004 0.000 0.315 122 c C -1.278 172.823 174.090 0.018 0.000 1.320 122 c CA -0.985 55.334 56.329 -0.016 0.000 1.582 122 c CB 1.389 43.868 42.510 -0.051 0.000 2.039 122 c HN 0.824 nan 8.230 nan 0.000 0.466 123 L N 2.154 123.395 121.223 0.030 0.000 2.325 123 L HA 0.745 5.087 4.340 0.004 0.000 0.281 123 L C -0.943 175.946 176.870 0.030 0.000 1.004 123 L CA 0.005 54.875 54.840 0.050 0.000 0.823 123 L CB 0.519 42.628 42.059 0.084 0.000 1.236 123 L HN 0.590 nan 8.230 nan 0.000 0.415 124 I N 4.060 124.633 120.570 0.005 0.000 2.493 124 I HA 0.685 4.858 4.170 0.004 0.000 0.298 124 I C -0.235 175.853 176.117 -0.048 0.000 0.998 124 I CA -0.341 60.958 61.300 -0.001 0.000 1.137 124 I CB 2.038 40.041 38.000 0.005 0.000 1.310 124 I HN 0.743 nan 8.210 nan 0.000 0.445 125 S N 3.197 118.864 115.700 -0.055 0.000 2.556 125 S HA 0.995 5.467 4.470 0.004 0.000 0.271 125 S C -0.625 173.852 174.600 -0.205 0.000 1.135 125 S CA -0.659 57.429 58.200 -0.186 0.000 0.858 125 S CB 2.364 65.429 63.200 -0.225 0.000 1.114 125 S HN 1.144 nan 8.310 nan 0.000 0.468 126 G N 0.019 108.604 108.800 -0.358 0.000 2.328 126 G HA2 0.416 4.378 3.960 0.004 0.000 0.295 126 G HA3 0.416 4.378 3.960 0.004 0.000 0.295 126 G C -1.337 173.327 174.900 -0.393 0.000 1.413 126 G CA -0.772 44.144 45.100 -0.308 0.000 0.817 126 G HN 0.650 nan 8.290 nan 0.000 0.546 127 W N 1.195 122.457 121.300 -0.064 0.000 3.067 127 W HA 0.386 5.050 4.660 0.006 0.000 0.417 127 W C 1.039 177.584 176.519 0.045 0.000 1.029 127 W CA -0.151 57.127 57.345 -0.112 0.000 1.992 127 W CB 0.962 30.192 29.460 -0.384 0.000 1.122 127 W HN 0.806 nan 8.180 nan 0.000 0.681 128 G N 1.189 110.129 108.800 0.232 0.000 2.653 128 G HA2 -0.062 3.900 3.960 0.004 0.000 0.265 128 G HA3 -0.062 3.900 3.960 0.004 0.000 0.265 128 G C 0.021 174.894 174.900 -0.045 0.000 1.237 128 G CA -0.403 44.838 45.100 0.235 0.000 0.946 128 G HN -0.033 nan 8.290 nan 0.000 0.522 129 N N -0.878 117.609 118.700 -0.354 0.000 2.356 129 N HA -0.002 4.740 4.740 0.004 0.000 0.252 129 N C 1.463 176.824 175.510 -0.248 0.000 1.241 129 N CA 0.831 53.507 53.050 -0.622 0.000 0.861 129 N CB 0.902 39.037 38.487 -0.587 0.000 1.075 129 N HN 0.473 nan 8.380 nan 0.000 0.461 130 T N -0.958 113.475 114.554 -0.203 0.000 3.054 130 T HA 0.243 4.595 4.350 0.004 0.000 0.255 130 T C 0.026 174.680 174.700 -0.077 0.000 1.035 130 T CA -0.055 61.983 62.100 -0.102 0.000 0.941 130 T CB 0.157 68.984 68.868 -0.068 0.000 1.026 130 T HN 0.181 nan 8.240 nan 0.000 0.533 131 K N 1.341 121.685 120.400 -0.093 0.000 2.244 131 K HA 0.531 4.854 4.320 0.004 0.000 0.260 131 K C 0.943 177.520 176.600 -0.038 0.000 0.951 131 K CA -0.529 55.725 56.287 -0.055 0.000 0.826 131 K CB 1.875 34.346 32.500 -0.048 0.000 1.108 131 K HN 0.012 nan 8.250 nan 0.000 0.433 132 S N 1.389 117.078 115.700 -0.018 0.000 2.351 132 S HA -0.088 4.385 4.470 0.004 0.000 0.220 132 S C 0.455 175.056 174.600 0.002 0.000 1.035 132 S CA 1.352 59.550 58.200 -0.003 0.000 1.031 132 S CB 0.113 63.314 63.200 0.001 0.000 0.928 132 S HN 0.550 nan 8.310 nan 0.000 0.433 133 S N -0.046 115.654 115.700 0.001 0.000 2.620 133 S HA 0.639 5.112 4.470 0.004 0.000 0.244 133 S C -0.347 174.257 174.600 0.006 0.000 1.192 133 S CA 0.030 58.235 58.200 0.008 0.000 1.148 133 S CB 0.651 63.858 63.200 0.012 0.000 1.106 133 S HN 0.885 nan 8.310 nan 0.000 0.474 134 G N 1.668 110.471 108.800 0.005 0.000 2.369 134 G HA2 0.303 4.265 3.960 0.004 0.000 0.293 134 G HA3 0.303 4.265 3.960 0.004 0.000 0.293 134 G C -1.373 173.527 174.900 0.000 0.000 1.301 134 G CA -0.632 44.474 45.100 0.009 0.000 0.913 134 G HN 0.461 nan 8.290 nan 0.000 0.540 135 T N 0.216 114.778 114.554 0.015 0.000 2.879 135 T HA 0.732 5.085 4.350 0.004 0.000 0.290 135 T C -0.683 174.030 174.700 0.021 0.000 0.993 135 T CA -0.036 62.072 62.100 0.013 0.000 0.975 135 T CB 1.524 70.465 68.868 0.123 0.000 0.981 135 T HN 1.359 nan 8.240 nan 0.000 0.439 136 S N 2.881 118.543 115.700 -0.063 0.000 2.653 136 S HA 0.496 4.968 4.470 0.004 0.000 0.268 136 S C -1.799 172.750 174.600 -0.085 0.000 1.153 136 S CA -0.609 57.588 58.200 -0.005 0.000 1.036 136 S CB 0.320 63.518 63.200 -0.004 0.000 1.103 136 S HN 0.574 nan 8.310 nan 0.000 0.466 137 Y N 4.861 125.192 120.300 0.052 0.000 2.328 137 Y HA 0.513 5.067 4.550 0.006 0.000 0.337 137 Y C -1.623 174.317 175.900 0.068 0.000 1.008 137 Y CA -1.501 56.640 58.100 0.068 0.000 1.129 137 Y CB 1.219 39.727 38.460 0.080 0.000 1.185 137 Y HN 0.503 nan 8.280 nan 0.000 0.476 138 P HA 0.185 nan 4.420 nan 0.000 0.278 138 P C -0.563 176.869 177.300 0.221 0.000 1.258 138 P CA -0.293 62.902 63.100 0.159 0.000 0.811 138 P CB 1.759 33.518 31.700 0.098 0.000 1.063 139 D N -0.783 119.726 120.400 0.182 0.000 2.388 139 D HA 0.052 4.695 4.640 0.004 0.000 0.208 139 D C 0.618 177.093 176.300 0.292 0.000 1.035 139 D CA 0.591 54.694 54.000 0.172 0.000 0.875 139 D CB 0.427 41.283 40.800 0.094 0.000 0.984 139 D HN 0.254 nan 8.370 nan 0.000 0.508 140 V N -0.865 119.199 119.914 0.250 0.000 2.713 140 V HA 0.371 4.493 4.120 0.004 0.000 0.307 140 V C 0.237 176.350 176.094 0.032 0.000 1.052 140 V CA -1.083 61.351 62.300 0.223 0.000 0.967 140 V CB 2.263 34.147 31.823 0.101 0.000 1.019 140 V HN -0.099 nan 8.190 nan 0.000 0.459 141 L N 3.469 124.574 121.223 -0.198 0.000 2.499 141 L HA 0.320 4.663 4.340 0.004 0.000 0.273 141 L C 0.138 176.750 176.870 -0.430 0.000 1.195 141 L CA 0.413 54.819 54.840 -0.723 0.000 0.882 141 L CB 0.720 42.367 42.059 -0.688 0.000 1.133 141 L HN 0.817 nan 8.230 nan 0.000 0.483 142 K N 3.617 123.740 120.400 -0.461 0.000 2.156 142 K HA 0.461 4.783 4.320 0.004 0.000 0.250 142 K C -0.902 175.443 176.600 -0.426 0.000 0.955 142 K CA -0.407 55.672 56.287 -0.346 0.000 0.855 142 K CB 2.046 34.409 32.500 -0.229 0.000 1.101 142 K HN 0.592 nan 8.250 nan 0.000 0.434 143 c N 1.557 119.810 118.600 -0.578 0.000 2.779 143 c HA 0.739 5.312 4.570 0.004 0.000 0.314 143 c C -1.075 172.696 174.090 -0.532 0.000 1.231 143 c CA -0.803 55.127 56.329 -0.666 0.000 1.652 143 c CB 1.476 43.337 42.510 -1.082 0.000 2.198 143 c HN 0.793 nan 8.230 nan 0.000 0.483 144 L N 2.168 123.262 121.223 -0.216 0.000 2.588 144 L HA 0.474 4.816 4.340 0.004 0.000 0.263 144 L C -1.212 175.739 176.870 0.134 0.000 0.935 144 L CA -0.178 54.690 54.840 0.046 0.000 0.891 144 L CB 1.095 43.185 42.059 0.052 0.000 1.318 144 L HN 0.665 nan 8.230 nan 0.000 0.409 145 K N 4.160 124.704 120.400 0.239 0.000 2.234 145 K HA 0.869 5.192 4.320 0.004 0.000 0.282 145 K C -0.726 176.007 176.600 0.221 0.000 1.039 145 K CA -0.117 56.285 56.287 0.193 0.000 0.928 145 K CB 1.542 34.155 32.500 0.188 0.000 1.039 145 K HN 0.718 nan 8.250 nan 0.000 0.470 146 A N 3.999 126.886 122.820 0.113 0.000 2.547 146 A HA 0.574 4.897 4.320 0.004 0.000 0.297 146 A C -2.861 174.663 177.584 -0.100 0.000 1.056 146 A CA -1.444 50.591 52.037 -0.004 0.000 0.688 146 A CB 1.540 20.553 19.000 0.021 0.000 1.282 146 A HN 0.468 nan 8.150 nan 0.000 0.400 147 P HA 0.580 nan 4.420 nan 0.000 0.287 147 P C -0.655 176.574 177.300 -0.119 0.000 1.270 147 P CA -0.480 62.533 63.100 -0.144 0.000 0.844 147 P CB 1.010 32.620 31.700 -0.150 0.000 1.068 148 I N 1.930 122.453 120.570 -0.080 0.000 2.496 148 I HA 0.113 4.286 4.170 0.004 0.000 0.285 148 I C 0.755 176.858 176.117 -0.023 0.000 1.080 148 I CA -0.300 60.985 61.300 -0.025 0.000 1.404 148 I CB 0.101 38.010 38.000 -0.151 0.000 1.403 148 I HN 0.093 nan 8.210 nan 0.000 0.539 149 L N 5.468 126.710 121.223 0.032 0.000 2.357 149 L HA 0.312 4.654 4.340 0.004 0.000 0.273 149 L C 0.730 177.622 176.870 0.037 0.000 1.080 149 L CA -0.617 54.233 54.840 0.017 0.000 0.803 149 L CB 1.350 43.426 42.059 0.028 0.000 1.174 149 L HN 0.692 nan 8.230 nan 0.000 0.443 150 S N -0.231 115.479 115.700 0.016 0.000 2.566 150 S HA -0.031 4.441 4.470 0.004 0.000 0.280 150 S C 0.661 175.289 174.600 0.046 0.000 1.343 150 S CA -0.549 57.663 58.200 0.020 0.000 1.036 150 S CB 0.799 64.004 63.200 0.009 0.000 0.866 150 S HN 0.620 nan 8.310 nan 0.000 0.526 151 D N 1.709 122.139 120.400 0.050 0.000 2.144 151 D HA -0.107 4.536 4.640 0.004 0.000 0.199 151 D C 2.289 178.624 176.300 0.058 0.000 0.984 151 D CA 1.834 55.875 54.000 0.068 0.000 0.834 151 D CB -0.515 40.321 40.800 0.059 0.000 0.955 151 D HN 0.779 nan 8.370 nan 0.000 0.465 152 S N 0.117 115.841 115.700 0.039 0.000 2.368 152 S HA -0.118 4.355 4.470 0.004 0.000 0.225 152 S C 2.178 176.796 174.600 0.030 0.000 1.030 152 S CA 1.230 59.450 58.200 0.032 0.000 0.999 152 S CB -0.416 62.797 63.200 0.021 0.000 0.844 152 S HN 0.081 nan 8.310 nan 0.000 0.459 153 S N 1.084 116.799 115.700 0.025 0.000 2.382 153 S HA -0.142 4.330 4.470 0.004 0.000 0.228 153 S C 2.159 176.772 174.600 0.021 0.000 1.027 153 S CA 0.978 59.186 58.200 0.014 0.000 0.991 153 S CB -1.147 62.059 63.200 0.009 0.000 0.823 153 S HN 0.735 nan 8.310 nan 0.000 0.469 154 c N 2.377 121.012 118.600 0.059 0.000 2.413 154 c HA -0.082 4.491 4.570 0.004 0.000 0.277 154 c C 2.533 176.709 174.090 0.143 0.000 1.228 154 c CA 1.086 57.482 56.329 0.111 0.000 1.731 154 c CB -1.091 41.496 42.510 0.127 0.000 2.042 154 c HN 0.559 nan 8.230 nan 0.000 0.468 155 K N 0.420 120.890 120.400 0.117 0.000 2.148 155 K HA -0.065 4.258 4.320 0.004 0.000 0.204 155 K C 2.208 178.852 176.600 0.074 0.000 1.050 155 K CA 1.575 57.934 56.287 0.121 0.000 0.942 155 K CB -0.199 32.357 32.500 0.093 0.000 0.724 155 K HN 0.421 nan 8.250 nan 0.000 0.446 156 S N 0.819 116.537 115.700 0.029 0.000 2.402 156 S HA -0.084 4.389 4.470 0.004 0.000 0.229 156 S C 2.048 176.612 174.600 -0.060 0.000 1.021 156 S CA 1.084 59.280 58.200 -0.007 0.000 0.974 156 S CB -0.074 63.119 63.200 -0.013 0.000 0.800 156 S HN 0.429 nan 8.310 nan 0.000 0.484 157 A N 0.002 122.744 122.820 -0.130 0.000 1.968 157 A HA 0.096 4.418 4.320 0.004 0.000 0.217 157 A C 0.331 177.591 177.584 -0.540 0.000 1.169 157 A CA 0.778 52.587 52.037 -0.380 0.000 0.638 157 A CB -0.232 18.433 19.000 -0.557 0.000 0.812 157 A HN 0.562 nan 8.150 nan 0.000 0.446 158 Y N -0.576 119.760 120.300 0.061 0.000 2.662 158 Y HA 0.342 4.895 4.550 0.006 0.000 0.358 158 Y C -2.821 173.138 175.900 0.098 0.000 1.041 158 Y CA -2.717 55.451 58.100 0.112 0.000 1.184 158 Y CB 0.581 39.161 38.460 0.201 0.000 1.114 158 Y HN 0.080 nan 8.280 nan 0.000 0.650 159 P HA 0.103 nan 4.420 nan 0.000 0.267 159 P C 1.011 178.377 177.300 0.111 0.000 1.209 159 P CA 1.166 64.332 63.100 0.110 0.000 0.763 159 P CB 0.878 32.615 31.700 0.062 0.000 0.816 160 G N 2.922 111.778 108.800 0.094 0.000 2.168 160 G HA2 -0.294 3.668 3.960 0.004 0.000 0.263 160 G HA3 -0.294 3.668 3.960 0.004 0.000 0.263 160 G C 0.688 175.632 174.900 0.073 0.000 0.977 160 G CA 0.210 45.351 45.100 0.068 0.000 0.659 160 G HN 0.623 nan 8.290 nan 0.000 0.533 161 Q N -0.793 119.086 119.800 0.132 0.000 2.246 161 Q HA 0.340 4.682 4.340 0.004 0.000 0.222 161 Q C 0.630 176.742 176.000 0.187 0.000 0.851 161 Q CA -0.048 55.829 55.803 0.124 0.000 0.945 161 Q CB 1.145 29.985 28.738 0.169 0.000 1.122 161 Q HN 0.504 nan 8.270 nan 0.000 0.508 162 I N 3.329 124.017 120.570 0.196 0.000 2.315 162 I HA 0.167 4.340 4.170 0.004 0.000 0.291 162 I C 0.840 177.032 176.117 0.125 0.000 1.006 162 I CA -0.003 61.409 61.300 0.187 0.000 1.265 162 I CB 0.982 39.091 38.000 0.183 0.000 1.387 162 I HN 0.026 nan 8.210 nan 0.000 0.475 163 T N 1.327 115.951 114.554 0.117 0.000 2.923 163 T HA 0.271 4.623 4.350 0.004 0.000 0.281 163 T C 1.136 175.886 174.700 0.084 0.000 0.995 163 T CA -0.281 61.867 62.100 0.080 0.000 0.985 163 T CB 1.312 70.218 68.868 0.063 0.000 1.114 163 T HN 0.560 nan 8.240 nan 0.000 0.548 164 S N 0.089 115.824 115.700 0.058 0.000 2.603 164 S HA -0.025 4.447 4.470 0.004 0.000 0.229 164 S C 0.901 175.538 174.600 0.062 0.000 0.972 164 S CA 0.025 58.257 58.200 0.052 0.000 0.935 164 S CB -0.667 62.545 63.200 0.021 0.000 0.769 164 S HN 0.678 nan 8.310 nan 0.000 0.536 165 N N 0.845 119.595 118.700 0.083 0.000 2.268 165 N HA 0.379 5.122 4.740 0.004 0.000 0.204 165 N C -0.417 175.214 175.510 0.203 0.000 1.124 165 N CA 0.254 53.383 53.050 0.131 0.000 0.838 165 N CB 0.242 38.815 38.487 0.144 0.000 0.994 165 N HN 0.533 nan 8.380 nan 0.000 0.489 166 M N 0.199 119.907 119.600 0.180 0.000 2.572 166 M HA 0.473 4.955 4.480 0.004 0.000 0.299 166 M C -1.293 175.128 176.300 0.202 0.000 1.205 166 M CA -1.060 54.323 55.300 0.138 0.000 0.876 166 M CB 2.691 35.358 32.600 0.112 0.000 1.728 166 M HN -0.034 nan 8.290 nan 0.000 0.458 167 F N -0.670 119.336 119.950 0.093 0.000 2.631 167 F HA 0.817 5.346 4.527 0.002 0.000 0.308 167 F C -1.777 174.096 175.800 0.123 0.000 1.097 167 F CA -1.270 56.783 58.000 0.088 0.000 0.952 167 F CB 0.881 39.924 39.000 0.071 0.000 1.307 167 F HN 0.523 nan 8.300 nan 0.000 0.450 168 c N 2.660 121.415 118.600 0.258 0.000 2.376 168 c HA 0.980 5.553 4.570 0.004 0.000 0.335 168 c C 0.124 174.397 174.090 0.305 0.000 1.229 168 c CA 0.060 56.496 56.329 0.178 0.000 1.867 168 c CB 0.351 42.935 42.510 0.125 0.000 2.319 168 c HN 1.103 nan 8.230 nan 0.000 0.515 169 A N 2.372 125.350 122.820 0.263 0.000 2.515 169 A HA 1.008 5.330 4.320 0.004 0.000 0.298 169 A C -0.178 177.456 177.584 0.083 0.000 1.059 169 A CA 0.369 52.477 52.037 0.119 0.000 0.698 169 A CB 1.376 20.368 19.000 -0.013 0.000 1.289 169 A HN 2.077 nan 8.150 nan 0.000 0.404 170 G N -0.515 108.232 108.800 -0.089 0.000 2.278 170 G HA2 0.379 4.342 3.960 0.004 0.000 0.265 170 G HA3 0.379 4.342 3.960 0.004 0.000 0.265 170 G C -1.839 172.786 174.900 -0.458 0.000 1.329 170 G CA -0.562 44.467 45.100 -0.119 0.000 1.017 170 G HN 1.195 nan 8.290 nan 0.000 0.472 171 Y N 0.612 120.942 120.300 0.049 0.000 2.331 171 Y HA 0.563 5.112 4.550 -0.001 0.000 0.334 171 Y C 1.480 177.395 175.900 0.024 0.000 0.960 171 Y CA -0.937 57.182 58.100 0.033 0.000 1.130 171 Y CB 1.857 40.334 38.460 0.027 0.000 1.164 171 Y HN 0.424 nan 8.280 nan 0.000 0.458 172 L N 2.143 123.435 121.223 0.116 0.000 2.131 172 L HA -0.158 4.184 4.340 0.004 0.000 0.210 172 L C 2.167 179.078 176.870 0.068 0.000 1.092 172 L CA 1.519 56.396 54.840 0.063 0.000 0.759 172 L CB -0.100 41.979 42.059 0.032 0.000 0.903 172 L HN 0.777 nan 8.230 nan 0.000 0.435 173 E N 0.771 121.032 120.200 0.101 0.000 2.511 173 E HA 0.031 4.384 4.350 0.004 0.000 0.196 173 E C 1.005 177.642 176.600 0.062 0.000 1.066 173 E CA 0.777 57.220 56.400 0.071 0.000 0.871 173 E CB -0.096 29.645 29.700 0.069 0.000 0.863 173 E HN 0.374 nan 8.360 nan 0.000 0.520 174 G N 0.249 109.103 108.800 0.090 0.000 2.750 174 G HA2 -0.120 3.842 3.960 0.004 0.000 0.228 174 G HA3 -0.120 3.842 3.960 0.004 0.000 0.228 174 G C 0.808 175.735 174.900 0.044 0.000 1.367 174 G CA 0.709 45.852 45.100 0.071 0.000 0.871 174 G HN 1.053 nan 8.290 nan 0.000 0.560 175 G N -1.789 107.025 108.800 0.024 0.000 2.234 175 G HA2 -0.186 3.777 3.960 0.004 0.000 0.260 175 G HA3 -0.186 3.777 3.960 0.004 0.000 0.260 175 G C 0.265 175.151 174.900 -0.023 0.000 0.987 175 G CA 1.746 46.840 45.100 -0.010 0.000 0.625 175 G HN 1.429 nan 8.290 nan 0.000 0.532 176 K N 0.275 120.684 120.400 0.015 0.000 2.615 176 K HA 0.559 4.881 4.320 0.004 0.000 0.249 176 K C -1.614 175.088 176.600 0.170 0.000 0.977 176 K CA -0.730 55.583 56.287 0.044 0.000 0.833 176 K CB 2.109 34.553 32.500 -0.093 0.000 1.208 176 K HN 0.148 nan 8.250 nan 0.000 0.443 177 D N 0.341 120.814 120.400 0.122 0.000 2.692 177 D HA 0.224 4.866 4.640 0.004 0.000 0.290 177 D C -0.936 175.425 176.300 0.101 0.000 1.281 177 D CA -0.268 53.812 54.000 0.134 0.000 0.804 177 D CB 1.706 42.566 40.800 0.100 0.000 1.331 177 D HN 0.375 nan 8.370 nan 0.000 0.432 178 S N -0.560 115.213 115.700 0.120 0.000 2.707 178 S HA 0.791 5.263 4.470 0.004 0.000 0.276 178 S C 0.033 174.669 174.600 0.060 0.000 1.179 178 S CA -0.429 57.831 58.200 0.100 0.000 0.992 178 S CB 1.481 64.776 63.200 0.158 0.000 1.030 178 S HN 0.696 nan 8.310 nan 0.000 0.554 179 c N -0.682 117.954 118.600 0.060 0.000 3.292 179 c HA 0.494 5.067 4.570 0.004 0.000 0.369 179 c C -1.114 173.037 174.090 0.102 0.000 1.664 179 c CA -0.504 55.857 56.329 0.053 0.000 1.204 179 c CB 0.969 43.486 42.510 0.011 0.000 1.978 179 c HN 1.043 nan 8.230 nan 0.000 0.435 180 Q N 0.155 120.028 119.800 0.121 0.000 2.297 180 Q HA 0.426 4.768 4.340 0.004 0.000 0.267 180 Q C 0.910 177.099 176.000 0.315 0.000 1.006 180 Q CA 1.527 57.456 55.803 0.211 0.000 0.896 180 Q CB 0.605 29.471 28.738 0.214 0.000 1.186 180 Q HN 1.372 nan 8.270 nan 0.000 0.392 181 G N 3.620 112.631 108.800 0.352 0.000 2.253 181 G HA2 -0.179 3.784 3.960 0.004 0.000 0.209 181 G HA3 -0.179 3.784 3.960 0.004 0.000 0.209 181 G C 0.377 175.536 174.900 0.431 0.000 0.997 181 G CA 0.147 45.534 45.100 0.479 0.000 0.640 181 G HN 0.700 nan 8.290 nan 0.000 0.496 182 D N 1.082 121.652 120.400 0.282 0.000 2.346 182 D HA 0.201 4.843 4.640 0.004 0.000 0.206 182 D C 1.298 177.712 176.300 0.189 0.000 1.001 182 D CA 0.676 54.807 54.000 0.217 0.000 0.871 182 D CB 0.159 41.045 40.800 0.145 0.000 0.943 182 D HN 0.340 nan 8.370 nan 0.000 0.518 183 S N -0.243 115.573 115.700 0.193 0.000 2.593 183 S HA 0.265 4.737 4.470 0.004 0.000 0.300 183 S C 1.555 176.187 174.600 0.054 0.000 1.267 183 S CA 0.856 59.152 58.200 0.161 0.000 1.065 183 S CB 0.776 64.127 63.200 0.252 0.000 0.807 183 S HN 0.480 nan 8.310 nan 0.000 0.499 184 G N 2.326 111.150 108.800 0.039 0.000 2.217 184 G HA2 -0.186 3.776 3.960 0.004 0.000 0.246 184 G HA3 -0.186 3.776 3.960 0.004 0.000 0.246 184 G C 0.433 175.379 174.900 0.077 0.000 0.990 184 G CA -0.121 44.986 45.100 0.012 0.000 0.627 184 G HN 1.168 nan 8.290 nan 0.000 0.522 185 G N 1.175 110.044 108.800 0.115 0.000 2.614 185 G HA2 0.506 4.469 3.960 0.004 0.000 0.239 185 G HA3 0.506 4.469 3.960 0.004 0.000 0.239 185 G C -1.695 173.293 174.900 0.147 0.000 1.240 185 G CA 0.098 45.280 45.100 0.137 0.000 0.842 185 G HN 0.391 nan 8.290 nan 0.000 0.584 186 P HA 0.374 nan 4.420 nan 0.000 0.284 186 P C -0.834 176.534 177.300 0.113 0.000 1.258 186 P CA -0.545 62.643 63.100 0.146 0.000 0.824 186 P CB 2.006 33.833 31.700 0.210 0.000 1.038 187 V N 2.788 122.749 119.914 0.078 0.000 2.380 187 V HA 0.203 4.325 4.120 0.004 0.000 0.286 187 V C 0.052 176.154 176.094 0.014 0.000 1.015 187 V CA -0.654 61.659 62.300 0.021 0.000 0.834 187 V CB 1.878 33.672 31.823 -0.048 0.000 1.009 187 V HN 0.253 nan 8.190 nan 0.000 0.428 188 V N 4.210 124.125 119.914 0.000 0.000 2.398 188 V HA 0.485 4.608 4.120 0.004 0.000 0.286 188 V C -0.219 175.860 176.094 -0.025 0.000 1.026 188 V CA -0.311 61.965 62.300 -0.039 0.000 0.868 188 V CB 1.579 33.367 31.823 -0.060 0.000 0.982 188 V HN 0.988 nan 8.190 nan 0.000 0.443 189 c N 2.747 121.319 118.600 -0.048 0.000 2.397 189 c HA 0.569 5.141 4.570 0.004 0.000 0.325 189 c C 0.887 174.947 174.090 -0.049 0.000 1.201 189 c CA -0.832 55.466 56.329 -0.052 0.000 1.377 189 c CB 0.359 42.816 42.510 -0.087 0.000 2.038 189 c HN 0.992 nan 8.230 nan 0.000 0.457 190 S N 1.234 116.915 115.700 -0.032 0.000 3.641 190 S HA -0.115 4.358 4.470 0.004 0.000 0.346 190 S C 1.204 175.788 174.600 -0.026 0.000 1.074 190 S CA 1.730 59.914 58.200 -0.026 0.000 1.026 190 S CB -1.440 61.739 63.200 -0.035 0.000 0.908 190 S HN 2.541 nan 8.310 nan 0.000 0.479 191 G N -0.482 108.302 108.800 -0.026 0.000 2.153 191 G HA2 -0.308 3.654 3.960 0.004 0.000 0.252 191 G HA3 -0.308 3.654 3.960 0.004 0.000 0.252 191 G C -0.214 174.644 174.900 -0.070 0.000 0.994 191 G CA 0.791 45.870 45.100 -0.036 0.000 0.698 191 G HN 0.540 nan 8.290 nan 0.000 0.521 192 K N -0.761 119.593 120.400 -0.077 0.000 2.385 192 K HA 0.607 4.929 4.320 0.004 0.000 0.248 192 K C -0.458 176.086 176.600 -0.094 0.000 0.955 192 K CA -1.368 54.871 56.287 -0.080 0.000 0.816 192 K CB 2.144 34.613 32.500 -0.052 0.000 1.250 192 K HN 0.245 nan 8.250 nan 0.000 0.434 193 L N 3.268 124.437 121.223 -0.091 0.000 2.407 193 L HA 0.081 4.424 4.340 0.004 0.000 0.282 193 L C 0.898 177.776 176.870 0.013 0.000 1.110 193 L CA 0.761 55.566 54.840 -0.059 0.000 0.863 193 L CB 0.345 42.368 42.059 -0.060 0.000 1.207 193 L HN 0.439 nan 8.230 nan 0.000 0.454 194 Q N 3.674 123.494 119.800 0.034 0.000 2.394 194 Q HA 0.396 4.738 4.340 0.004 0.000 0.218 194 Q C 0.536 176.700 176.000 0.273 0.000 0.907 194 Q CA 0.732 56.578 55.803 0.071 0.000 0.919 194 Q CB 1.013 29.712 28.738 -0.064 0.000 1.051 194 Q HN 0.787 nan 8.270 nan 0.000 0.538 195 G N 0.072 109.043 108.800 0.285 0.000 2.642 195 G HA2 0.681 4.644 3.960 0.004 0.000 0.293 195 G HA3 0.681 4.644 3.960 0.004 0.000 0.293 195 G C -1.242 173.788 174.900 0.217 0.000 1.341 195 G CA -0.571 44.732 45.100 0.339 0.000 0.916 195 G HN 0.009 nan 8.290 nan 0.000 0.474 196 I N 0.336 121.042 120.570 0.226 0.000 2.509 196 I HA 0.282 4.454 4.170 0.004 0.000 0.293 196 I C -0.011 176.253 176.117 0.245 0.000 1.020 196 I CA -1.141 60.272 61.300 0.188 0.000 1.088 196 I CB 2.443 40.516 38.000 0.121 0.000 1.267 196 I HN 0.113 nan 8.210 nan 0.000 0.430 197 V N 4.817 124.873 119.914 0.237 0.000 2.458 197 V HA -0.024 4.099 4.120 0.004 0.000 0.287 197 V C 0.847 176.984 176.094 0.072 0.000 1.009 197 V CA 0.731 63.126 62.300 0.158 0.000 1.091 197 V CB 0.600 32.535 31.823 0.185 0.000 0.960 197 V HN 0.976 nan 8.190 nan 0.000 0.476 198 S N 5.385 121.019 115.700 -0.110 0.000 2.877 198 S HA 0.326 4.798 4.470 0.004 0.000 0.230 198 S C 0.097 174.790 174.600 0.155 0.000 0.999 198 S CA 0.019 58.297 58.200 0.129 0.000 0.866 198 S CB 0.471 63.752 63.200 0.135 0.000 0.819 198 S HN 0.860 nan 8.310 nan 0.000 0.607 199 W N -0.278 120.855 121.300 -0.279 0.000 2.961 199 W HA 0.669 5.333 4.660 0.006 0.000 0.368 199 W C -0.385 175.957 176.519 -0.294 0.000 1.213 199 W CA -0.514 56.669 57.345 -0.269 0.000 1.173 199 W CB 0.293 29.585 29.460 -0.281 0.000 1.487 199 W HN 0.505 nan 8.180 nan 0.000 0.585 200 G N -0.097 108.709 108.800 0.011 0.000 2.495 200 G HA2 0.425 4.387 3.960 0.004 0.000 0.294 200 G HA3 0.425 4.387 3.960 0.004 0.000 0.294 200 G C -2.027 172.962 174.900 0.149 0.000 1.397 200 G CA -0.467 44.554 45.100 -0.131 0.000 0.790 200 G HN 0.692 nan 8.290 nan 0.000 0.486 201 S N -0.040 115.773 115.700 0.189 0.000 2.594 201 S HA 0.617 5.090 4.470 0.004 0.000 0.322 201 S C 0.907 175.591 174.600 0.139 0.000 1.085 201 S CA 1.257 59.597 58.200 0.234 0.000 1.116 201 S CB -0.077 63.326 63.200 0.338 0.000 0.979 201 S HN 2.583 nan 8.310 nan 0.000 0.465 202 G N 3.657 112.519 108.800 0.105 0.000 2.575 202 G HA2 -0.227 3.736 3.960 0.004 0.000 0.267 202 G HA3 -0.227 3.736 3.960 0.004 0.000 0.267 202 G C -0.285 174.652 174.900 0.061 0.000 1.264 202 G CA -0.007 45.136 45.100 0.072 0.000 0.935 202 G HN 1.363 nan 8.290 nan 0.000 0.568 203 c N -0.881 117.747 118.600 0.047 0.000 2.782 203 c HA 0.841 5.413 4.570 0.004 0.000 0.328 203 c C 1.090 175.204 174.090 0.039 0.000 1.145 203 c CA 0.664 57.018 56.329 0.040 0.000 1.358 203 c CB 0.684 43.210 42.510 0.027 0.000 1.841 203 c HN 2.726 nan 8.230 nan 0.000 0.477 204 A N 1.660 124.511 122.820 0.050 0.000 2.799 204 A HA -0.181 4.142 4.320 0.004 0.000 0.287 204 A C 0.232 177.843 177.584 0.046 0.000 1.484 204 A CA 1.027 53.096 52.037 0.054 0.000 0.813 204 A CB -1.416 17.606 19.000 0.036 0.000 1.009 204 A HN 0.842 nan 8.150 nan 0.000 0.545 205 Q N 0.029 119.857 119.800 0.047 0.000 2.306 205 Q HA 0.355 4.698 4.340 0.004 0.000 0.241 205 Q C 0.449 176.468 176.000 0.032 0.000 0.948 205 Q CA -0.223 55.601 55.803 0.036 0.000 0.886 205 Q CB 0.815 29.575 28.738 0.037 0.000 1.227 205 Q HN 0.608 nan 8.270 nan 0.000 0.457 206 K N 2.164 122.577 120.400 0.021 0.000 2.401 206 K HA -0.052 4.271 4.320 0.004 0.000 0.278 206 K C -0.099 176.498 176.600 -0.005 0.000 1.018 206 K CA 0.098 56.395 56.287 0.016 0.000 0.981 206 K CB 0.296 32.802 32.500 0.011 0.000 0.933 206 K HN 0.525 nan 8.250 nan 0.000 0.477 207 N N 2.323 121.017 118.700 -0.010 0.000 2.708 207 N HA -0.192 4.551 4.740 0.004 0.000 0.251 207 N C -1.319 174.122 175.510 -0.116 0.000 1.123 207 N CA 1.218 54.236 53.050 -0.052 0.000 0.739 207 N CB -0.708 37.744 38.487 -0.057 0.000 1.113 207 N HN 0.562 nan 8.380 nan 0.000 0.561 208 K N 0.255 120.615 120.400 -0.067 0.000 2.827 208 K HA 0.270 4.593 4.320 0.004 0.000 0.186 208 K C -2.412 174.227 176.600 0.065 0.000 1.093 208 K CA -1.047 55.192 56.287 -0.080 0.000 0.993 208 K CB 2.096 34.596 32.500 -0.000 0.000 1.199 208 K HN 0.022 nan 8.250 nan 0.000 0.598 209 P HA 0.085 nan 4.420 nan 0.000 0.277 209 P C 0.175 177.511 177.300 0.061 0.000 1.271 209 P CA -0.299 62.856 63.100 0.091 0.000 0.795 209 P CB 0.703 32.448 31.700 0.074 0.000 1.101 210 G N -0.541 108.270 108.800 0.019 0.000 2.432 210 G HA2 0.432 4.395 3.960 0.004 0.000 0.257 210 G HA3 0.432 4.395 3.960 0.004 0.000 0.257 210 G C -0.560 174.043 174.900 -0.494 0.000 1.238 210 G CA -0.376 44.586 45.100 -0.231 0.000 0.838 210 G HN 0.320 nan 8.290 nan 0.000 0.547 211 V N 2.041 121.323 119.914 -1.053 0.000 2.435 211 V HA 0.491 4.613 4.120 0.004 0.000 0.290 211 V C -0.899 174.362 176.094 -1.388 0.000 1.030 211 V CA -0.666 60.935 62.300 -1.166 0.000 0.881 211 V CB 0.851 31.560 31.823 -1.855 0.000 0.983 211 V HN 0.641 nan 8.190 nan 0.000 0.445 212 Y N 0.627 120.525 120.300 -0.670 0.000 2.499 212 Y HA 0.518 5.070 4.550 0.003 0.000 0.347 212 Y C 0.736 176.388 175.900 -0.413 0.000 0.987 212 Y CA -0.895 56.845 58.100 -0.599 0.000 1.044 212 Y CB 1.945 39.735 38.460 -1.116 0.000 1.245 212 Y HN 0.563 nan 8.280 nan 0.000 0.461 213 T N 2.396 116.953 114.554 0.006 0.000 2.901 213 T HA 0.112 4.465 4.350 0.004 0.000 0.301 213 T C -0.108 174.762 174.700 0.284 0.000 1.012 213 T CA -0.616 61.571 62.100 0.146 0.000 1.135 213 T CB 0.312 69.247 68.868 0.111 0.000 0.936 213 T HN 0.349 nan 8.240 nan 0.000 0.539 214 K N 3.509 124.157 120.400 0.415 0.000 2.231 214 K HA 0.247 4.570 4.320 0.004 0.000 0.275 214 K C 0.976 177.836 176.600 0.434 0.000 1.105 214 K CA -0.314 56.283 56.287 0.517 0.000 0.931 214 K CB 0.247 32.995 32.500 0.413 0.000 1.296 214 K HN 0.384 nan 8.250 nan 0.000 0.446 215 V N 3.183 123.337 119.914 0.400 0.000 2.392 215 V HA -0.357 3.765 4.120 0.004 0.000 0.249 215 V C 2.393 178.656 176.094 0.281 0.000 1.059 215 V CA 2.009 64.537 62.300 0.381 0.000 1.051 215 V CB -0.901 31.068 31.823 0.244 0.000 0.658 215 V HN 0.996 nan 8.190 nan 0.000 0.455 216 c N 0.632 119.325 118.600 0.155 0.000 2.401 216 c HA -0.154 4.419 4.570 0.004 0.000 0.286 216 c C 2.254 176.354 174.090 0.018 0.000 1.332 216 c CA 1.025 57.393 56.329 0.066 0.000 1.795 216 c CB -1.705 40.812 42.510 0.013 0.000 1.922 216 c HN 0.592 nan 8.230 nan 0.000 0.520 217 N N -0.257 118.408 118.700 -0.057 0.000 2.463 217 N HA 0.074 4.816 4.740 0.004 0.000 0.181 217 N C 0.727 175.996 175.510 -0.402 0.000 1.078 217 N CA 0.912 53.793 53.050 -0.282 0.000 0.902 217 N CB -0.325 37.865 38.487 -0.494 0.000 0.970 217 N HN 0.760 nan 8.380 nan 0.000 0.451 218 Y N -0.896 119.483 120.300 0.133 0.000 2.481 218 Y HA 0.246 4.798 4.550 0.004 0.000 0.247 218 Y C 1.807 177.851 175.900 0.240 0.000 1.151 218 Y CA -0.286 57.956 58.100 0.237 0.000 1.238 218 Y CB 0.163 38.794 38.460 0.285 0.000 1.179 218 Y HN -0.204 nan 8.280 nan 0.000 0.524 219 V N -0.150 119.902 119.914 0.230 0.000 2.332 219 V HA -0.319 3.803 4.120 0.004 0.000 0.248 219 V C 2.393 178.552 176.094 0.109 0.000 1.055 219 V CA 2.417 64.802 62.300 0.141 0.000 1.038 219 V CB -0.940 30.930 31.823 0.078 0.000 0.651 219 V HN 0.579 nan 8.190 nan 0.000 0.450 220 S N -0.937 114.834 115.700 0.119 0.000 2.383 220 S HA -0.268 4.205 4.470 0.004 0.000 0.227 220 S C 1.714 176.392 174.600 0.129 0.000 1.026 220 S CA 1.364 59.618 58.200 0.089 0.000 0.981 220 S CB -0.801 62.443 63.200 0.073 0.000 0.818 220 S HN 0.724 nan 8.310 nan 0.000 0.472 221 W N 2.318 123.657 121.300 0.064 0.000 2.355 221 W HA 0.051 4.713 4.660 0.004 0.000 0.309 221 W C 1.794 178.321 176.519 0.013 0.000 1.206 221 W CA 1.360 58.748 57.345 0.072 0.000 1.284 221 W CB -0.477 29.097 29.460 0.191 0.000 1.145 221 W HN 0.266 nan 8.180 nan 0.000 0.502 222 I N 0.951 121.489 120.570 -0.053 0.000 2.127 222 I HA -0.370 3.803 4.170 0.004 0.000 0.241 222 I C 2.401 178.265 176.117 -0.422 0.000 1.075 222 I CA 1.922 62.998 61.300 -0.374 0.000 1.334 222 I CB -0.743 37.196 38.000 -0.102 0.000 1.040 222 I HN -0.047 nan 8.210 nan 0.000 0.405 223 K N 0.355 120.614 120.400 -0.235 0.000 2.097 223 K HA -0.221 4.102 4.320 0.004 0.000 0.206 223 K C 2.202 178.659 176.600 -0.239 0.000 1.049 223 K CA 1.452 57.614 56.287 -0.209 0.000 0.933 223 K CB -0.172 32.265 32.500 -0.106 0.000 0.717 223 K HN 0.354 nan 8.250 nan 0.000 0.442 224 Q N -0.229 119.435 119.800 -0.226 0.000 2.137 224 Q HA -0.056 4.287 4.340 0.004 0.000 0.198 224 Q C 1.994 177.818 176.000 -0.292 0.000 0.960 224 Q CA 1.562 57.247 55.803 -0.196 0.000 0.847 224 Q CB 0.138 28.816 28.738 -0.099 0.000 0.915 224 Q HN 0.245 nan 8.270 nan 0.000 0.448 225 T N 0.633 114.887 114.554 -0.500 0.000 2.777 225 T HA -0.085 4.267 4.350 0.004 0.000 0.266 225 T C 1.761 176.119 174.700 -0.570 0.000 1.040 225 T CA 0.908 62.662 62.100 -0.577 0.000 1.141 225 T CB -0.122 68.164 68.868 -0.970 0.000 0.868 225 T HN 0.150 nan 8.240 nan 0.000 0.444 226 I N 1.242 121.355 120.570 -0.761 0.000 2.315 226 I HA -0.098 4.075 4.170 0.004 0.000 0.248 226 I C 2.711 178.619 176.117 -0.348 0.000 1.117 226 I CA 0.873 61.603 61.300 -0.950 0.000 1.404 226 I CB -0.275 37.021 38.000 -1.173 0.000 1.071 226 I HN 0.178 nan 8.210 nan 0.000 0.419 227 A N -0.801 121.863 122.820 -0.260 0.000 2.067 227 A HA -0.115 4.207 4.320 0.004 0.000 0.219 227 A C 2.171 179.721 177.584 -0.056 0.000 1.158 227 A CA 1.821 53.790 52.037 -0.113 0.000 0.661 227 A CB -0.338 18.596 19.000 -0.110 0.000 0.801 227 A HN 0.394 nan 8.150 nan 0.000 0.452 228 S N -0.356 115.297 115.700 -0.078 0.000 2.578 228 S HA 0.221 4.693 4.470 0.004 0.000 0.231 228 S C 0.311 174.929 174.600 0.031 0.000 0.994 228 S CA -0.597 57.589 58.200 -0.024 0.000 0.956 228 S CB 0.019 63.190 63.200 -0.047 0.000 0.870 228 S HN 0.570 nan 8.310 nan 0.000 0.494 229 N N 0.000 118.758 118.700 0.097 0.000 1.763 229 N HA 0.000 4.742 4.740 0.004 0.000 0.220 229 N CA 0.000 53.181 53.050 0.218 0.000 0.885 229 N CB 0.000 38.675 38.487 0.314 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667