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 2f3c_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNXXV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.096 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.029 123.939 119.914 -0.008 0.000 2.472 17 V HA 0.713 4.855 4.120 0.037 0.000 0.290 17 V C 1.214 177.304 176.094 -0.006 0.000 1.037 17 V CA 0.508 62.799 62.300 -0.015 0.000 0.908 17 V CB 1.333 33.153 31.823 -0.005 0.000 0.985 17 V HN 1.132 nan 8.190 nan 0.000 0.454 18 G N 3.300 112.090 108.800 -0.017 0.000 2.153 18 G HA2 -0.161 3.821 3.960 0.037 0.000 0.252 18 G HA3 -0.161 3.821 3.960 0.037 0.000 0.252 18 G C 0.507 175.411 174.900 0.007 0.000 0.994 18 G CA 0.337 45.424 45.100 -0.020 0.000 0.698 18 G HN 1.303 nan 8.290 nan 0.000 0.521 19 G N -0.655 108.153 108.800 0.015 0.000 2.695 19 G HA2 0.880 4.862 3.960 0.037 0.000 0.213 19 G HA3 0.880 4.862 3.960 0.037 0.000 0.213 19 G C -0.303 174.662 174.900 0.107 0.000 1.406 19 G CA -0.222 44.909 45.100 0.051 0.000 1.049 19 G HN 1.490 nan 8.290 nan 0.000 0.573 20 Y N -3.448 116.827 120.300 -0.042 0.000 2.670 20 Y HA 0.645 5.217 4.550 0.036 0.000 0.334 20 Y C -0.426 175.443 175.900 -0.051 0.000 1.185 20 Y CA -1.343 56.733 58.100 -0.040 0.000 1.053 20 Y CB 0.487 38.927 38.460 -0.033 0.000 1.298 20 Y HN 0.452 nan 8.280 nan 0.000 0.459 21 T N 1.546 116.103 114.554 0.005 0.000 2.779 21 T HA 0.128 4.500 4.350 0.037 0.000 0.296 21 T C 0.810 175.460 174.700 -0.083 0.000 0.938 21 T CA -0.255 61.795 62.100 -0.083 0.000 1.119 21 T CB 0.481 69.361 68.868 0.020 0.000 0.891 21 T HN 0.890 nan 8.240 nan 0.000 0.526 22 c N 2.682 121.121 118.600 -0.267 0.000 2.413 22 c HA 0.292 4.884 4.570 0.037 0.000 0.276 22 c C 1.741 175.840 174.090 0.015 0.000 1.248 22 c CA 0.641 56.865 56.329 -0.175 0.000 1.742 22 c CB -1.668 40.690 42.510 -0.253 0.000 2.017 22 c HN 1.281 nan 8.230 nan 0.000 0.481 23 G N -0.734 108.059 108.800 -0.012 0.000 2.784 23 G HA2 0.399 4.381 3.960 0.037 0.000 0.686 23 G HA3 0.399 4.381 3.960 0.037 0.000 0.686 23 G C -0.438 174.456 174.900 -0.010 0.000 1.156 23 G CA -0.480 44.627 45.100 0.012 0.000 0.757 23 G HN 1.088 nan 8.290 nan 0.000 0.642 24 A N 1.651 124.477 122.820 0.009 0.000 2.540 24 A HA 0.513 4.855 4.320 0.037 0.000 0.239 24 A C 1.502 179.088 177.584 0.003 0.000 1.061 24 A CA 1.308 53.354 52.037 0.015 0.000 0.758 24 A CB -0.104 18.913 19.000 0.028 0.000 0.991 24 A HN 2.231 nan 8.150 nan 0.000 0.502 25 N N -0.298 118.400 118.700 -0.003 0.000 2.815 25 N HA -0.209 4.553 4.740 0.037 0.000 0.247 25 N C 0.968 176.460 175.510 -0.031 0.000 1.030 25 N CA 2.241 55.285 53.050 -0.011 0.000 0.881 25 N CB -1.916 36.575 38.487 0.006 0.000 1.134 25 N HN 1.092 nan 8.380 nan 0.000 0.582 26 T N -3.974 110.553 114.554 -0.045 0.000 3.067 26 T HA 0.247 4.619 4.350 0.037 0.000 0.261 26 T C 0.765 175.403 174.700 -0.102 0.000 1.110 26 T CA 0.710 62.787 62.100 -0.039 0.000 1.113 26 T CB 0.277 69.141 68.868 -0.008 0.000 0.917 26 T HN 0.021 nan 8.240 nan 0.000 0.499 27 V N 3.453 123.238 119.914 -0.216 0.000 2.361 27 V HA 0.309 4.451 4.120 0.037 0.000 0.252 27 V C -1.717 174.035 176.094 -0.569 0.000 0.986 27 V CA -1.571 60.428 62.300 -0.502 0.000 1.033 27 V CB 1.097 32.613 31.823 -0.512 0.000 1.282 27 V HN 0.193 nan 8.190 nan 0.000 0.514 28 P HA -0.133 nan 4.420 nan 0.000 0.226 28 P C 1.120 178.372 177.300 -0.081 0.000 1.153 28 P CA 1.182 64.206 63.100 -0.126 0.000 0.777 28 P CB 0.078 31.783 31.700 0.007 0.000 0.794 29 Y N -1.108 119.219 120.300 0.045 0.000 2.523 29 Y HA 0.327 4.899 4.550 0.037 0.000 0.279 29 Y C 1.208 177.146 175.900 0.064 0.000 1.139 29 Y CA -0.979 57.153 58.100 0.054 0.000 1.296 29 Y CB -1.455 37.032 38.460 0.046 0.000 1.045 29 Y HN -0.148 nan 8.280 nan 0.000 0.538 30 Q N 2.851 122.490 119.800 -0.267 0.000 2.271 30 Q HA 0.361 4.723 4.340 0.037 0.000 0.273 30 Q C -0.417 175.657 176.000 0.124 0.000 1.051 30 Q CA -0.303 55.464 55.803 -0.061 0.000 0.901 30 Q CB 0.952 29.550 28.738 -0.234 0.000 1.174 30 Q HN 0.372 nan 8.270 nan 0.000 0.385 31 V N 1.173 121.202 119.914 0.192 0.000 2.919 31 V HA 0.830 4.972 4.120 0.037 0.000 0.316 31 V C -0.587 175.671 176.094 0.274 0.000 1.077 31 V CA -0.710 61.708 62.300 0.197 0.000 0.977 31 V CB 2.034 33.920 31.823 0.104 0.000 1.039 31 V HN 0.725 nan 8.190 nan 0.000 0.441 32 S N 3.105 118.883 115.700 0.130 0.000 2.451 32 S HA 0.697 5.190 4.470 0.037 0.000 0.301 32 S C -0.666 173.824 174.600 -0.183 0.000 1.116 32 S CA -0.759 57.463 58.200 0.036 0.000 1.093 32 S CB 0.594 63.623 63.200 -0.287 0.000 1.017 32 S HN 0.787 nan 8.310 nan 0.000 0.482 33 L N 5.098 126.067 121.223 -0.423 0.000 2.275 33 L HA 0.529 4.891 4.340 0.037 0.000 0.288 33 L C 0.310 176.672 176.870 -0.847 0.000 1.046 33 L CA -0.657 53.790 54.840 -0.655 0.000 0.805 33 L CB 1.016 42.531 42.059 -0.906 0.000 1.193 33 L HN 0.649 nan 8.230 nan 0.000 0.426 34 N N 1.431 119.903 118.700 -0.379 0.000 2.352 34 N HA 0.246 5.008 4.740 0.037 0.000 0.291 34 N C -0.522 174.981 175.510 -0.012 0.000 1.040 34 N CA -0.251 52.669 53.050 -0.216 0.000 0.864 34 N CB 2.218 40.516 38.487 -0.316 0.000 1.440 34 N HN 0.587 nan 8.380 nan 0.000 0.483 35 S N 1.456 117.146 115.700 -0.017 0.000 2.751 35 S HA 0.457 4.949 4.470 0.037 0.000 0.247 35 S C 0.934 175.446 174.600 -0.148 0.000 1.103 35 S CA 0.237 58.352 58.200 -0.143 0.000 1.090 35 S CB 0.141 63.130 63.200 -0.352 0.000 0.928 35 S HN 0.930 nan 8.310 nan 0.000 0.502 36 G N 0.978 109.725 108.800 -0.089 0.000 2.491 36 G HA2 -0.113 3.869 3.960 0.037 0.000 0.203 36 G HA3 -0.113 3.869 3.960 0.037 0.000 0.203 36 G C -0.241 174.734 174.900 0.125 0.000 1.052 36 G CA 0.021 45.142 45.100 0.034 0.000 0.675 36 G HN 1.066 nan 8.290 nan 0.000 0.504 37 Y N -0.693 119.598 120.300 -0.016 0.000 2.581 37 Y HA 0.807 5.379 4.550 0.036 0.000 0.345 37 Y C -0.048 175.871 175.900 0.033 0.000 1.036 37 Y CA -1.260 56.832 58.100 -0.012 0.000 1.042 37 Y CB 0.505 38.955 38.460 -0.016 0.000 1.289 37 Y HN 0.393 nan 8.280 nan 0.000 0.471 38 H N 2.175 121.207 119.070 -0.065 0.000 2.964 38 H HA 0.144 4.722 4.556 0.037 0.000 0.328 38 H C -0.211 175.086 175.328 -0.053 0.000 1.030 38 H CA 0.706 56.645 56.048 -0.181 0.000 1.445 38 H CB 0.452 30.088 29.762 -0.210 0.000 1.449 38 H HN 0.722 nan 8.280 nan 0.000 0.581 39 F N 0.659 120.056 119.950 -0.923 0.000 2.883 39 F HA 0.401 4.949 4.527 0.035 0.000 0.351 39 F C -0.513 175.007 175.800 -0.467 0.000 0.970 39 F CA -0.633 57.040 58.000 -0.546 0.000 1.130 39 F CB 0.138 38.828 39.000 -0.517 0.000 1.015 39 F HN 0.467 nan 8.300 nan 0.000 0.585 40 c N 0.984 118.801 118.600 -1.305 0.000 3.241 40 c HA 0.832 5.424 4.570 0.037 0.000 0.312 40 c C 0.726 174.596 174.090 -0.366 0.000 1.350 40 c CA -0.450 55.509 56.329 -0.617 0.000 1.415 40 c CB 1.173 43.391 42.510 -0.487 0.000 1.770 40 c HN 0.690 nan 8.230 nan 0.000 0.466 41 G N -0.134 108.672 108.800 0.010 0.000 2.531 41 G HA2 0.787 4.769 3.960 0.037 0.000 0.313 41 G HA3 0.787 4.769 3.960 0.037 0.000 0.313 41 G C -0.357 174.571 174.900 0.046 0.000 1.238 41 G CA 0.146 45.342 45.100 0.159 0.000 0.994 41 G HN 1.354 nan 8.290 nan 0.000 0.493 42 G N -1.748 107.113 108.800 0.101 0.000 2.576 42 G HA2 0.512 4.494 3.960 0.037 0.000 0.290 42 G HA3 0.512 4.494 3.960 0.037 0.000 0.290 42 G C -1.317 173.672 174.900 0.147 0.000 1.442 42 G CA -0.349 44.803 45.100 0.087 0.000 0.792 42 G HN 0.814 nan 8.290 nan 0.000 0.491 43 S N -0.255 115.540 115.700 0.158 0.000 2.519 43 S HA 0.476 4.968 4.470 0.037 0.000 0.309 43 S C -0.453 174.260 174.600 0.188 0.000 1.100 43 S CA -0.517 57.815 58.200 0.221 0.000 1.059 43 S CB 1.634 64.949 63.200 0.191 0.000 1.008 43 S HN 0.710 nan 8.310 nan 0.000 0.478 44 L N 4.844 126.196 121.223 0.213 0.000 2.462 44 L HA 0.306 4.668 4.340 0.037 0.000 0.272 44 L C 0.631 177.597 176.870 0.159 0.000 1.166 44 L CA 0.513 55.459 54.840 0.178 0.000 0.880 44 L CB 0.001 42.163 42.059 0.171 0.000 1.142 44 L HN 0.812 nan 8.230 nan 0.000 0.473 45 I N 0.822 121.479 120.570 0.146 0.000 4.187 45 I HA 0.428 4.620 4.170 0.037 0.000 0.326 45 I C 0.007 176.186 176.117 0.103 0.000 1.302 45 I CA -0.178 61.183 61.300 0.101 0.000 1.196 45 I CB 0.112 38.159 38.000 0.078 0.000 1.095 45 I HN 0.687 nan 8.210 nan 0.000 0.411 46 N N -0.208 118.584 118.700 0.152 0.000 3.106 46 N HA 0.173 4.935 4.740 0.037 0.000 0.253 46 N C 0.476 176.073 175.510 0.144 0.000 1.506 46 N CA -0.104 53.029 53.050 0.138 0.000 0.876 46 N CB 0.713 39.284 38.487 0.140 0.000 1.452 46 N HN -0.075 nan 8.380 nan 0.000 0.542 47 S N -1.407 114.358 115.700 0.109 0.000 2.465 47 S HA -0.187 4.306 4.470 0.037 0.000 0.241 47 S C 1.034 175.659 174.600 0.043 0.000 1.000 47 S CA 1.186 59.430 58.200 0.072 0.000 0.964 47 S CB -0.473 62.758 63.200 0.052 0.000 0.763 47 S HN 0.651 nan 8.310 nan 0.000 0.512 48 Q N -1.162 118.674 119.800 0.059 0.000 2.317 48 Q HA 0.289 4.651 4.340 0.037 0.000 0.220 48 Q C -0.903 174.940 176.000 -0.262 0.000 0.873 48 Q CA -0.077 55.654 55.803 -0.119 0.000 0.936 48 Q CB 0.521 29.161 28.738 -0.163 0.000 1.105 48 Q HN 0.652 nan 8.270 nan 0.000 0.520 49 W N -0.149 121.156 121.300 0.009 0.000 2.819 49 W HA 0.568 5.250 4.660 0.037 0.000 0.337 49 W C -0.976 175.556 176.519 0.022 0.000 1.077 49 W CA -0.684 56.664 57.345 0.006 0.000 1.226 49 W CB 1.439 30.891 29.460 -0.013 0.000 1.419 49 W HN -0.378 nan 8.180 nan 0.000 0.502 50 V N 4.092 124.179 119.914 0.288 0.000 2.604 50 V HA 0.510 4.652 4.120 0.037 0.000 0.305 50 V C -0.417 175.802 176.094 0.209 0.000 1.043 50 V CA -1.145 61.273 62.300 0.196 0.000 0.888 50 V CB 1.689 33.579 31.823 0.112 0.000 0.995 50 V HN 0.374 nan 8.190 nan 0.000 0.429 51 V N 3.155 123.168 119.914 0.166 0.000 2.539 51 V HA 0.965 5.107 4.120 0.037 0.000 0.292 51 V C -0.164 175.992 176.094 0.103 0.000 1.045 51 V CA 0.407 62.795 62.300 0.147 0.000 0.945 51 V CB 1.646 33.554 31.823 0.141 0.000 0.993 51 V HN 0.983 nan 8.190 nan 0.000 0.464 52 S N 3.385 119.128 115.700 0.071 0.000 2.790 52 S HA 0.857 5.349 4.470 0.037 0.000 0.292 52 S C -0.296 174.272 174.600 -0.055 0.000 1.197 52 S CA -0.205 58.001 58.200 0.009 0.000 0.851 52 S CB 1.330 64.522 63.200 -0.014 0.000 1.217 52 S HN 2.015 nan 8.310 nan 0.000 0.526 53 A N 0.564 123.289 122.820 -0.158 0.000 2.316 53 A HA 0.746 5.088 4.320 0.037 0.000 0.284 53 A C 1.170 178.545 177.584 -0.349 0.000 1.115 53 A CA 0.192 52.055 52.037 -0.290 0.000 0.812 53 A CB 0.289 18.953 19.000 -0.560 0.000 1.064 53 A HN 1.428 nan 8.150 nan 0.000 0.489 54 A N 0.678 123.215 122.820 -0.471 0.000 2.014 54 A HA -0.076 4.266 4.320 0.037 0.000 0.218 54 A C 1.722 178.958 177.584 -0.580 0.000 1.163 54 A CA 1.502 53.135 52.037 -0.673 0.000 0.652 54 A CB -0.918 17.273 19.000 -1.348 0.000 0.808 54 A HN 1.057 nan 8.150 nan 0.000 0.449 55 H N -1.910 116.943 119.070 -0.361 0.000 2.521 55 H HA -0.061 4.517 4.556 0.037 0.000 0.286 55 H C 1.436 176.810 175.328 0.077 0.000 1.034 55 H CA 1.332 57.379 56.048 -0.002 0.000 1.278 55 H CB -0.679 29.156 29.762 0.121 0.000 1.386 55 H HN 0.394 nan 8.280 nan 0.000 0.567 56 c N 1.185 119.638 118.600 -0.246 0.000 2.511 56 c HA -0.003 4.589 4.570 0.037 0.000 0.277 56 c C 0.975 175.156 174.090 0.152 0.000 1.451 56 c CA -0.512 55.837 56.329 0.033 0.000 1.735 56 c CB -2.500 39.968 42.510 -0.071 0.000 1.704 56 c HN 0.532 nan 8.230 nan 0.000 0.571 57 Y N 2.950 123.242 120.300 -0.013 0.000 2.632 57 Y HA 0.221 4.793 4.550 0.037 0.000 0.329 57 Y C 0.465 176.348 175.900 -0.028 0.000 1.174 57 Y CA 0.982 59.082 58.100 -0.001 0.000 1.469 57 Y CB -0.001 38.451 38.460 -0.014 0.000 1.242 57 Y HN 0.260 nan 8.280 nan 0.000 0.540 58 K N 3.505 123.434 120.400 -0.785 0.000 2.512 58 K HA 0.355 4.697 4.320 0.037 0.000 0.263 58 K C -0.990 175.093 176.600 -0.861 0.000 0.966 58 K CA -1.140 54.726 56.287 -0.702 0.000 0.851 58 K CB 2.130 34.287 32.500 -0.571 0.000 1.395 58 K HN 0.547 nan 8.250 nan 0.000 0.440 59 S N -0.313 115.091 115.700 -0.494 0.000 2.601 59 S HA 0.407 4.900 4.470 0.037 0.000 0.271 59 S C 0.291 174.761 174.600 -0.217 0.000 1.305 59 S CA 0.760 58.787 58.200 -0.289 0.000 1.022 59 S CB 0.534 63.661 63.200 -0.122 0.000 0.940 59 S HN 0.806 nan 8.310 nan 0.000 0.525 60 G N 3.385 112.098 108.800 -0.145 0.000 2.370 60 G HA2 -0.219 3.763 3.960 0.037 0.000 0.293 60 G HA3 -0.219 3.763 3.960 0.037 0.000 0.293 60 G C -0.187 174.646 174.900 -0.112 0.000 0.992 60 G CA 0.316 45.352 45.100 -0.108 0.000 1.247 60 G HN 0.712 nan 8.290 nan 0.000 0.505 61 I N 0.000 120.509 120.570 -0.102 0.000 2.472 61 I HA 0.301 4.493 4.170 0.037 0.000 0.290 61 I C 0.701 176.781 176.117 -0.062 0.000 1.016 61 I CA -0.224 61.047 61.300 -0.049 0.000 1.348 61 I CB 1.503 39.487 38.000 -0.026 0.000 1.417 61 I HN 0.421 nan 8.210 nan 0.000 0.521 62 Q N 5.322 125.079 119.800 -0.072 0.000 2.316 62 Q HA 0.477 4.839 4.340 0.037 0.000 0.264 62 Q C -1.543 174.379 176.000 -0.131 0.000 0.987 62 Q CA -0.723 55.022 55.803 -0.097 0.000 0.852 62 Q CB 1.977 30.637 28.738 -0.129 0.000 1.287 62 Q HN 0.449 nan 8.270 nan 0.000 0.448 63 V N 4.733 124.592 119.914 -0.093 0.000 2.439 63 V HA 0.441 4.583 4.120 0.037 0.000 0.282 63 V C -0.211 175.843 176.094 -0.066 0.000 1.039 63 V CA -0.395 61.854 62.300 -0.085 0.000 0.913 63 V CB 1.397 33.194 31.823 -0.042 0.000 0.983 63 V HN 0.737 nan 8.190 nan 0.000 0.460 64 R N 5.093 125.536 120.500 -0.095 0.000 2.360 64 R HA 0.667 5.029 4.340 0.037 0.000 0.318 64 R C -1.568 174.773 176.300 0.069 0.000 0.950 64 R CA -0.659 55.425 56.100 -0.028 0.000 0.837 64 R CB 1.459 31.582 30.300 -0.294 0.000 1.165 64 R HN 0.479 nan 8.270 nan 0.000 0.458 65 L N 0.693 122.003 121.223 0.145 0.000 2.334 65 L HA 0.556 4.918 4.340 0.037 0.000 0.273 65 L C 1.143 178.086 176.870 0.122 0.000 1.013 65 L CA -0.143 54.768 54.840 0.119 0.000 0.816 65 L CB 1.899 44.013 42.059 0.092 0.000 1.278 65 L HN 0.860 nan 8.230 nan 0.000 0.431 66 G N 0.139 109.003 108.800 0.106 0.000 2.198 66 G HA2 -0.195 3.787 3.960 0.037 0.000 0.257 66 G HA3 -0.195 3.787 3.960 0.037 0.000 0.257 66 G C 0.076 175.043 174.900 0.113 0.000 1.042 66 G CA -0.340 44.812 45.100 0.087 0.000 0.791 66 G HN 0.483 nan 8.290 nan 0.000 0.502 67 E N -0.499 119.802 120.200 0.167 0.000 2.301 67 E HA 0.410 4.782 4.350 0.037 0.000 0.275 67 E C 0.721 177.505 176.600 0.307 0.000 1.030 67 E CA -0.230 56.286 56.400 0.194 0.000 0.852 67 E CB 1.773 31.522 29.700 0.082 0.000 1.060 67 E HN 0.295 nan 8.360 nan 0.000 0.401 68 D N 1.039 121.591 120.400 0.254 0.000 3.239 68 D HA -0.071 4.591 4.640 0.037 0.000 0.265 68 D C -0.007 176.524 176.300 0.384 0.000 1.442 68 D CA 0.035 54.214 54.000 0.299 0.000 1.178 68 D CB 0.274 41.159 40.800 0.142 0.000 1.198 68 D HN 0.229 nan 8.370 nan 0.000 0.366 69 N N 1.198 120.014 118.700 0.194 0.000 2.402 69 N HA 0.072 4.834 4.740 0.037 0.000 0.252 69 N C 1.300 176.808 175.510 -0.003 0.000 1.118 69 N CA -0.069 53.059 53.050 0.131 0.000 0.945 69 N CB 0.421 38.955 38.487 0.079 0.000 1.147 69 N HN 0.412 nan 8.380 nan 0.000 0.495 70 I N 0.583 121.029 120.570 -0.207 0.000 2.756 70 I HA -0.056 4.136 4.170 0.037 0.000 0.262 70 I C 0.811 176.805 176.117 -0.206 0.000 1.225 70 I CA 0.807 61.839 61.300 -0.446 0.000 1.472 70 I CB -0.103 37.304 38.000 -0.988 0.000 1.094 70 I HN 0.186 nan 8.210 nan 0.000 0.454 71 N N 0.850 119.490 118.700 -0.099 0.000 2.392 71 N HA 0.177 4.939 4.740 0.037 0.000 0.177 71 N C -0.058 175.453 175.510 0.002 0.000 1.066 71 N CA 0.426 53.454 53.050 -0.038 0.000 0.895 71 N CB 1.036 39.517 38.487 -0.010 0.000 0.988 71 N HN 0.200 nan 8.380 nan 0.000 0.457 72 V N 1.520 121.442 119.914 0.013 0.000 2.407 72 V HA 0.257 4.399 4.120 0.037 0.000 0.291 72 V C -0.146 175.973 176.094 0.042 0.000 1.018 72 V CA -0.793 61.524 62.300 0.029 0.000 0.842 72 V CB 2.437 34.276 31.823 0.027 0.000 0.996 72 V HN -0.264 nan 8.190 nan 0.000 0.426 73 V N 5.409 125.352 119.914 0.049 0.000 2.397 73 V HA 0.102 4.244 4.120 0.037 0.000 0.262 73 V C 1.232 177.325 176.094 -0.002 0.000 1.047 73 V CA 0.242 62.565 62.300 0.037 0.000 1.003 73 V CB 0.641 32.475 31.823 0.019 0.000 1.037 73 V HN 0.996 nan 8.190 nan 0.000 0.480 74 E N 3.600 123.798 120.200 -0.003 0.000 2.208 74 E HA 0.076 4.448 4.350 0.037 0.000 0.193 74 E C 1.841 178.421 176.600 -0.033 0.000 0.988 74 E CA 1.004 57.400 56.400 -0.007 0.000 0.828 74 E CB 0.042 29.747 29.700 0.009 0.000 0.763 74 E HN 1.030 nan 8.360 nan 0.000 0.478 75 G N 0.628 109.386 108.800 -0.071 0.000 2.231 75 G HA2 -0.247 3.735 3.960 0.037 0.000 0.206 75 G HA3 -0.247 3.735 3.960 0.037 0.000 0.206 75 G C 0.685 175.521 174.900 -0.107 0.000 0.996 75 G CA 0.275 45.318 45.100 -0.096 0.000 0.645 75 G HN 0.347 nan 8.290 nan 0.000 0.498 76 N N 0.654 119.303 118.700 -0.085 0.000 2.184 76 N HA 0.178 4.940 4.740 0.037 0.000 0.206 76 N C 0.262 175.729 175.510 -0.072 0.000 1.151 76 N CA 0.201 53.210 53.050 -0.068 0.000 0.878 76 N CB 0.664 39.132 38.487 -0.032 0.000 1.014 76 N HN 0.430 nan 8.380 nan 0.000 0.512 77 E N 1.274 121.409 120.200 -0.108 0.000 2.410 77 E HA 0.143 4.515 4.350 0.037 0.000 0.255 77 E C -0.456 176.066 176.600 -0.130 0.000 1.194 77 E CA 0.291 56.647 56.400 -0.072 0.000 0.955 77 E CB 0.557 30.235 29.700 -0.037 0.000 0.988 77 E HN 0.197 nan 8.360 nan 0.000 0.461 78 Q N 0.817 120.624 119.800 0.012 0.000 2.327 78 Q HA 0.347 4.709 4.340 0.037 0.000 0.270 78 Q C -1.241 174.922 176.000 0.273 0.000 1.022 78 Q CA -0.534 55.288 55.803 0.032 0.000 0.773 78 Q CB 1.055 29.817 28.738 0.039 0.000 1.251 78 Q HN 0.313 nan 8.270 nan 0.000 0.457 79 F N 3.795 123.725 119.950 -0.033 0.000 2.361 79 F HA 0.494 5.043 4.527 0.037 0.000 0.364 79 F C 0.034 175.810 175.800 -0.041 0.000 1.120 79 F CA -1.248 56.728 58.000 -0.041 0.000 1.102 79 F CB 0.338 39.313 39.000 -0.042 0.000 1.183 79 F HN 0.342 nan 8.300 nan 0.000 0.476 80 I N 1.991 122.638 120.570 0.129 0.000 2.466 80 I HA 0.260 4.452 4.170 0.037 0.000 0.289 80 I C -0.001 176.115 176.117 -0.001 0.000 1.026 80 I CA -0.660 60.666 61.300 0.045 0.000 1.078 80 I CB 2.066 40.075 38.000 0.016 0.000 1.249 80 I HN 0.277 nan 8.210 nan 0.000 0.429 81 S N 3.974 119.665 115.700 -0.015 0.000 2.562 81 S HA 0.355 4.847 4.470 0.037 0.000 0.281 81 S C 0.479 175.041 174.600 -0.064 0.000 1.333 81 S CA -0.673 57.504 58.200 -0.039 0.000 1.052 81 S CB 1.094 64.273 63.200 -0.035 0.000 0.884 81 S HN 0.707 nan 8.310 nan 0.000 0.506 82 A N 2.556 125.333 122.820 -0.072 0.000 2.546 82 A HA 0.277 4.619 4.320 0.037 0.000 0.243 82 A C 1.353 178.883 177.584 -0.091 0.000 1.063 82 A CA 0.049 52.032 52.037 -0.089 0.000 0.757 82 A CB -0.030 18.927 19.000 -0.072 0.000 0.991 82 A HN 0.951 nan 8.150 nan 0.000 0.503 83 S N 2.219 117.843 115.700 -0.127 0.000 2.460 83 S HA 0.144 4.636 4.470 0.037 0.000 0.226 83 S C 0.587 175.140 174.600 -0.079 0.000 1.057 83 S CA 0.457 58.594 58.200 -0.106 0.000 0.948 83 S CB -0.006 63.115 63.200 -0.132 0.000 0.822 83 S HN 0.694 nan 8.310 nan 0.000 0.512 84 K N 0.887 121.224 120.400 -0.105 0.000 2.371 84 K HA 0.641 4.983 4.320 0.037 0.000 0.251 84 K C -1.488 175.136 176.600 0.041 0.000 0.934 84 K CA -0.490 55.792 56.287 -0.010 0.000 0.798 84 K CB 2.140 34.653 32.500 0.021 0.000 1.204 84 K HN -0.004 nan 8.250 nan 0.000 0.427 85 S N 2.453 118.241 115.700 0.147 0.000 2.669 85 S HA 0.416 4.908 4.470 0.037 0.000 0.315 85 S C -0.317 174.476 174.600 0.323 0.000 1.106 85 S CA -0.690 57.651 58.200 0.235 0.000 1.107 85 S CB 0.181 63.502 63.200 0.201 0.000 0.990 85 S HN 0.411 nan 8.310 nan 0.000 0.471 86 I N 4.118 124.869 120.570 0.302 0.000 2.347 86 I HA 0.234 4.426 4.170 0.037 0.000 0.283 86 I C 0.448 176.751 176.117 0.310 0.000 1.058 86 I CA -0.911 60.558 61.300 0.282 0.000 1.202 86 I CB 0.796 38.964 38.000 0.281 0.000 1.386 86 I HN 0.369 nan 8.210 nan 0.000 0.475 87 V N 2.715 122.738 119.914 0.180 0.000 2.963 87 V HA 0.121 4.263 4.120 0.037 0.000 0.306 87 V C 0.755 176.952 176.094 0.172 0.000 1.077 87 V CA -0.362 62.003 62.300 0.108 0.000 1.124 87 V CB 0.546 32.346 31.823 -0.039 0.000 0.987 87 V HN 0.639 nan 8.190 nan 0.000 0.487 88 H N 6.402 125.417 119.070 -0.092 0.000 2.964 88 H HA 0.142 4.722 4.556 0.039 0.000 0.328 88 H C -1.687 173.579 175.328 -0.103 0.000 1.030 88 H CA -0.930 54.889 56.048 -0.383 0.000 1.445 88 H CB 1.827 31.127 29.762 -0.770 0.000 1.449 88 H HN 0.608 nan 8.280 nan 0.000 0.581 89 P HA -0.019 nan 4.420 nan 0.000 0.242 89 P C 0.478 177.792 177.300 0.024 0.000 1.197 89 P CA 0.471 63.526 63.100 -0.076 0.000 0.765 89 P CB 0.429 32.080 31.700 -0.081 0.000 0.936 90 S N -1.484 114.336 115.700 0.200 0.000 2.568 90 S HA 0.072 4.564 4.470 0.037 0.000 0.232 90 S C 0.257 174.945 174.600 0.145 0.000 0.975 90 S CA -0.546 57.768 58.200 0.189 0.000 0.949 90 S CB -0.771 62.561 63.200 0.221 0.000 0.829 90 S HN 0.144 nan 8.310 nan 0.000 0.479 91 Y N 4.114 124.442 120.300 0.047 0.000 2.650 91 Y HA 0.235 4.808 4.550 0.038 0.000 0.331 91 Y C 0.051 175.936 175.900 -0.025 0.000 1.165 91 Y CA -0.669 57.418 58.100 -0.021 0.000 1.473 91 Y CB 0.050 38.493 38.460 -0.030 0.000 1.224 91 Y HN 0.025 nan 8.280 nan 0.000 0.533 92 N N 4.045 122.362 118.700 -0.638 0.000 2.469 92 N HA 0.052 4.814 4.740 0.037 0.000 0.253 92 N C 0.390 175.354 175.510 -0.911 0.000 0.970 92 N CA 0.330 53.001 53.050 -0.632 0.000 0.940 92 N CB 1.229 39.543 38.487 -0.287 0.000 1.128 92 N HN 0.793 nan 8.380 nan 0.000 0.503 93 S N 3.024 118.181 115.700 -0.905 0.000 2.481 93 S HA -0.033 4.459 4.470 0.037 0.000 0.231 93 S C 1.014 175.453 174.600 -0.269 0.000 0.996 93 S CA 0.452 58.346 58.200 -0.509 0.000 0.942 93 S CB 0.025 63.105 63.200 -0.201 0.000 0.768 93 S HN 0.550 nan 8.310 nan 0.000 0.520 94 N N 1.844 120.379 118.700 -0.274 0.000 2.336 94 N HA -0.012 4.750 4.740 0.037 0.000 0.177 94 N C 1.808 177.168 175.510 -0.251 0.000 1.018 94 N CA 1.800 54.721 53.050 -0.215 0.000 0.878 94 N CB -0.533 37.852 38.487 -0.170 0.000 0.997 94 N HN 0.792 nan 8.380 nan 0.000 0.433 95 T N -1.686 112.715 114.554 -0.255 0.000 3.014 95 T HA 0.293 4.666 4.350 0.037 0.000 0.250 95 T C 1.005 175.531 174.700 -0.290 0.000 1.060 95 T CA -0.136 61.810 62.100 -0.257 0.000 1.040 95 T CB 0.199 68.970 68.868 -0.161 0.000 0.971 95 T HN 0.123 nan 8.240 nan 0.000 0.497 96 L N 0.254 121.345 121.223 -0.220 0.000 4.291 96 L HA -0.158 4.204 4.340 0.037 0.000 0.413 96 L C 0.040 176.963 176.870 0.089 0.000 1.162 96 L CA 0.077 54.905 54.840 -0.020 0.000 0.961 96 L CB -2.331 39.656 42.059 -0.120 0.000 2.095 96 L HN 0.384 nan 8.230 nan 0.000 0.838 97 N N 2.043 120.747 118.700 0.006 0.000 2.513 97 N HA 0.133 4.895 4.740 0.037 0.000 0.268 97 N C 0.797 176.360 175.510 0.088 0.000 1.180 97 N CA 0.670 53.753 53.050 0.055 0.000 0.948 97 N CB 0.319 38.813 38.487 0.011 0.000 1.083 97 N HN 0.247 nan 8.380 nan 0.000 0.455 98 N N 0.858 119.602 118.700 0.073 0.000 2.780 98 N HA -0.222 4.540 4.740 0.037 0.000 0.248 98 N C -1.252 174.217 175.510 -0.068 0.000 1.102 98 N CA 0.443 53.426 53.050 -0.112 0.000 0.697 98 N CB -1.178 37.209 38.487 -0.167 0.000 1.028 98 N HN 0.652 nan 8.380 nan 0.000 0.554 99 D N 1.380 121.798 120.400 0.030 0.000 2.545 99 D HA 0.394 5.056 4.640 0.037 0.000 0.227 99 D C 0.004 176.168 176.300 -0.226 0.000 1.150 99 D CA 0.152 54.151 54.000 -0.001 0.000 1.046 99 D CB -0.269 40.644 40.800 0.189 0.000 1.098 99 D HN 0.494 nan 8.370 nan 0.000 0.502 100 I N 2.043 122.403 120.570 -0.349 0.000 2.752 100 I HA 0.421 4.613 4.170 0.037 0.000 0.295 100 I C -1.831 174.210 176.117 -0.127 0.000 1.219 100 I CA -0.886 60.239 61.300 -0.291 0.000 1.030 100 I CB 1.710 39.390 38.000 -0.534 0.000 1.259 100 I HN 0.136 nan 8.210 nan 0.000 0.423 101 M N 7.966 127.593 119.600 0.045 0.000 2.378 101 M HA 0.521 5.023 4.480 0.037 0.000 0.289 101 M C -2.229 174.232 176.300 0.269 0.000 1.136 101 M CA -0.603 54.803 55.300 0.177 0.000 0.917 101 M CB 2.088 34.731 32.600 0.072 0.000 1.669 101 M HN 0.519 nan 8.290 nan 0.000 0.461 102 L N 5.774 127.212 121.223 0.359 0.000 2.282 102 L HA 0.570 4.932 4.340 0.037 0.000 0.288 102 L C -0.961 176.151 176.870 0.405 0.000 1.033 102 L CA -0.510 54.533 54.840 0.337 0.000 0.807 102 L CB 1.612 43.762 42.059 0.151 0.000 1.209 102 L HN 0.682 nan 8.230 nan 0.000 0.423 103 I N 3.818 124.591 120.570 0.338 0.000 2.377 103 I HA 0.314 4.506 4.170 0.037 0.000 0.293 103 I C -0.086 176.016 176.117 -0.025 0.000 0.987 103 I CA -0.508 60.885 61.300 0.154 0.000 1.185 103 I CB 1.813 39.853 38.000 0.066 0.000 1.341 103 I HN 0.502 nan 8.210 nan 0.000 0.455 104 K N 6.961 127.104 120.400 -0.428 0.000 2.185 104 K HA 0.558 4.900 4.320 0.037 0.000 0.269 104 K C -1.041 175.261 176.600 -0.497 0.000 0.987 104 K CA -0.589 55.100 56.287 -0.995 0.000 0.865 104 K CB 1.062 32.666 32.500 -1.493 0.000 1.090 104 K HN 0.549 nan 8.250 nan 0.000 0.450 105 L N 4.971 125.932 121.223 -0.436 0.000 2.349 105 L HA 0.150 4.512 4.340 0.037 0.000 0.275 105 L C 1.577 178.321 176.870 -0.210 0.000 1.115 105 L CA -0.183 54.516 54.840 -0.235 0.000 0.820 105 L CB 1.048 43.009 42.059 -0.163 0.000 1.135 105 L HN 0.843 nan 8.230 nan 0.000 0.445 106 K N 1.540 121.858 120.400 -0.137 0.000 2.113 106 K HA -0.136 4.206 4.320 0.037 0.000 0.208 106 K C 0.496 177.042 176.600 -0.090 0.000 1.047 106 K CA 1.378 57.603 56.287 -0.104 0.000 0.928 106 K CB 0.230 32.690 32.500 -0.067 0.000 0.716 106 K HN 0.780 nan 8.250 nan 0.000 0.446 107 S N -1.420 114.233 115.700 -0.078 0.000 2.595 107 S HA 0.657 5.149 4.470 0.037 0.000 0.281 107 S C -0.852 173.712 174.600 -0.059 0.000 1.117 107 S CA -0.951 57.213 58.200 -0.059 0.000 0.873 107 S CB 1.924 65.103 63.200 -0.036 0.000 1.108 107 S HN 0.219 nan 8.310 nan 0.000 0.477 108 A N 1.356 124.149 122.820 -0.044 0.000 2.488 108 A HA 0.642 4.984 4.320 0.037 0.000 0.249 108 A C 0.853 178.430 177.584 -0.012 0.000 1.083 108 A CA -0.046 51.974 52.037 -0.029 0.000 0.768 108 A CB -0.747 18.246 19.000 -0.010 0.000 1.017 108 A HN 1.710 nan 8.150 nan 0.000 0.496 109 A N 2.964 125.783 122.820 -0.001 0.000 2.531 109 A HA 0.411 4.753 4.320 0.037 0.000 0.236 109 A C 0.848 178.442 177.584 0.017 0.000 1.062 109 A CA 0.239 52.285 52.037 0.014 0.000 0.760 109 A CB -0.123 18.895 19.000 0.030 0.000 0.995 109 A HN 0.929 nan 8.150 nan 0.000 0.501 110 S N 1.409 117.118 115.700 0.015 0.000 2.474 110 S HA 0.361 4.853 4.470 0.037 0.000 0.276 110 S C 0.021 174.636 174.600 0.024 0.000 1.227 110 S CA -0.218 57.991 58.200 0.015 0.000 1.050 110 S CB -0.140 63.064 63.200 0.006 0.000 0.939 110 S HN 0.486 nan 8.310 nan 0.000 0.490 111 L N 4.972 126.211 121.223 0.027 0.000 2.326 111 L HA 0.371 4.733 4.340 0.037 0.000 0.278 111 L C 0.670 177.558 176.870 0.030 0.000 1.092 111 L CA -0.512 54.349 54.840 0.034 0.000 0.810 111 L CB 0.323 42.405 42.059 0.038 0.000 1.153 111 L HN 0.737 nan 8.230 nan 0.000 0.439 116 A N 2.736 125.615 122.820 0.097 0.000 2.608 116 A HA 0.949 5.291 4.320 0.037 0.000 0.292 116 A C -0.469 177.217 177.584 0.170 0.000 1.066 116 A CA -0.048 52.059 52.037 0.117 0.000 0.676 116 A CB 1.850 20.919 19.000 0.114 0.000 1.277 116 A HN 1.564 nan 8.150 nan 0.000 0.413 117 S N 0.187 115.970 115.700 0.137 0.000 2.610 117 S HA 0.689 5.181 4.470 0.037 0.000 0.273 117 S C -0.187 174.470 174.600 0.095 0.000 1.274 117 S CA -0.424 57.857 58.200 0.135 0.000 1.023 117 S CB 1.191 64.447 63.200 0.094 0.000 0.962 117 S HN 1.218 nan 8.310 nan 0.000 0.523 118 I N 1.646 122.216 120.570 -0.000 0.000 2.392 118 I HA 0.364 4.556 4.170 0.037 0.000 0.295 118 I C 0.127 176.173 176.117 -0.118 0.000 0.985 118 I CA -0.075 61.099 61.300 -0.211 0.000 1.221 118 I CB 1.388 38.947 38.000 -0.734 0.000 1.366 118 I HN 0.769 nan 8.210 nan 0.000 0.467 119 S N 6.744 122.383 115.700 -0.102 0.000 2.560 119 S HA 0.294 4.786 4.470 0.037 0.000 0.284 119 S C 0.020 174.587 174.600 -0.056 0.000 1.327 119 S CA -0.353 57.812 58.200 -0.058 0.000 1.055 119 S CB 0.120 63.292 63.200 -0.046 0.000 0.868 119 S HN 0.459 nan 8.310 nan 0.000 0.506 120 L N 4.513 125.721 121.223 -0.024 0.000 2.418 120 L HA 0.372 4.734 4.340 0.037 0.000 0.265 120 L C -1.790 175.077 176.870 -0.005 0.000 1.143 120 L CA -2.045 52.793 54.840 -0.003 0.000 0.809 120 L CB 0.320 42.389 42.059 0.015 0.000 1.124 120 L HN 0.401 nan 8.230 nan 0.000 0.456 121 P HA 0.074 nan 4.420 nan 0.000 0.274 121 P C 0.065 177.365 177.300 0.000 0.000 1.231 121 P CA -0.320 62.778 63.100 -0.004 0.000 0.790 121 P CB 0.992 32.693 31.700 0.001 0.000 0.951 122 T N -2.195 112.353 114.554 -0.009 0.000 3.040 122 T HA 0.148 4.520 4.350 0.037 0.000 0.252 122 T C 0.750 175.442 174.700 -0.012 0.000 1.064 122 T CA 0.284 62.379 62.100 -0.008 0.000 1.110 122 T CB -0.146 68.716 68.868 -0.010 0.000 0.921 122 T HN 0.318 nan 8.240 nan 0.000 0.480 123 S N 0.044 115.732 115.700 -0.020 0.000 2.607 123 S HA 0.613 5.105 4.470 0.037 0.000 0.303 123 S C -0.155 174.424 174.600 -0.035 0.000 1.086 123 S CA -0.833 57.351 58.200 -0.027 0.000 0.995 123 S CB 1.346 64.527 63.200 -0.033 0.000 1.084 123 S HN 0.508 nan 8.310 nan 0.000 0.507 124 c N 2.370 120.945 118.600 -0.042 0.000 2.657 124 c HA 0.684 5.276 4.570 0.037 0.000 0.404 124 c C 1.187 175.220 174.090 -0.095 0.000 1.291 124 c CA -0.588 55.703 56.329 -0.063 0.000 2.218 124 c CB -0.408 42.069 42.510 -0.054 0.000 2.687 124 c HN 0.920 nan 8.230 nan 0.000 0.634 125 A N 2.535 125.263 122.820 -0.153 0.000 2.302 125 A HA 0.612 4.954 4.320 0.037 0.000 0.285 125 A C 0.366 177.838 177.584 -0.186 0.000 1.105 125 A CA -0.210 51.719 52.037 -0.179 0.000 0.816 125 A CB 0.294 19.148 19.000 -0.243 0.000 1.067 125 A HN 1.061 nan 8.150 nan 0.000 0.489 126 S N 0.926 116.541 115.700 -0.143 0.000 2.646 126 S HA 0.673 5.165 4.470 0.037 0.000 0.276 126 S C 0.412 174.934 174.600 -0.130 0.000 1.222 126 S CA -0.200 57.931 58.200 -0.116 0.000 1.014 126 S CB 1.178 64.332 63.200 -0.077 0.000 0.991 126 S HN 1.893 nan 8.310 nan 0.000 0.533 127 A N 0.565 123.326 122.820 -0.098 0.000 2.598 127 A HA 0.445 4.787 4.320 0.037 0.000 0.239 127 A C 1.528 179.065 177.584 -0.077 0.000 1.032 127 A CA 0.426 52.415 52.037 -0.080 0.000 0.760 127 A CB -1.470 17.503 19.000 -0.045 0.000 0.946 127 A HN 2.406 nan 8.150 nan 0.000 0.512 128 G N 1.660 110.410 108.800 -0.082 0.000 2.238 128 G HA2 -0.187 3.795 3.960 0.037 0.000 0.217 128 G HA3 -0.187 3.795 3.960 0.037 0.000 0.217 128 G C 0.455 175.308 174.900 -0.078 0.000 0.996 128 G CA 0.262 45.319 45.100 -0.072 0.000 0.632 128 G HN 1.335 nan 8.290 nan 0.000 0.503 129 T N 1.885 116.379 114.554 -0.099 0.000 2.853 129 T HA 0.424 4.796 4.350 0.037 0.000 0.298 129 T C 0.358 175.004 174.700 -0.090 0.000 0.978 129 T CA 0.530 62.572 62.100 -0.097 0.000 1.152 129 T CB 1.511 70.300 68.868 -0.131 0.000 0.914 129 T HN 0.500 nan 8.240 nan 0.000 0.539 130 Q N 1.921 121.685 119.800 -0.060 0.000 2.314 130 Q HA 0.359 4.721 4.340 0.037 0.000 0.258 130 Q C -0.906 175.071 176.000 -0.037 0.000 0.954 130 Q CA -0.062 55.718 55.803 -0.039 0.000 0.890 130 Q CB 0.313 29.044 28.738 -0.011 0.000 1.210 130 Q HN 0.816 nan 8.270 nan 0.000 0.410 131 c N 2.817 121.400 118.600 -0.028 0.000 2.848 131 c HA 0.676 5.269 4.570 0.037 0.000 0.317 131 c C -1.120 172.980 174.090 0.016 0.000 1.260 131 c CA -0.999 55.316 56.329 -0.023 0.000 1.656 131 c CB 1.231 43.707 42.510 -0.056 0.000 2.174 131 c HN 0.847 nan 8.230 nan 0.000 0.479 132 L N 2.238 123.478 121.223 0.028 0.000 2.298 132 L HA 0.710 5.072 4.340 0.037 0.000 0.284 132 L C -0.843 176.047 176.870 0.034 0.000 1.013 132 L CA 0.052 54.927 54.840 0.059 0.000 0.824 132 L CB 0.402 42.520 42.059 0.099 0.000 1.221 132 L HN 0.565 nan 8.230 nan 0.000 0.418 133 I N 3.952 124.527 120.570 0.009 0.000 2.441 133 I HA 0.640 4.832 4.170 0.037 0.000 0.295 133 I C -0.307 175.785 176.117 -0.042 0.000 0.994 133 I CA -0.362 60.930 61.300 -0.012 0.000 1.144 133 I CB 1.995 39.982 38.000 -0.022 0.000 1.314 133 I HN 0.689 nan 8.210 nan 0.000 0.445 134 S N 3.101 118.767 115.700 -0.057 0.000 2.564 134 S HA 1.000 5.492 4.470 0.037 0.000 0.274 134 S C -0.517 173.966 174.600 -0.194 0.000 1.124 134 S CA -0.805 57.285 58.200 -0.183 0.000 0.869 134 S CB 2.394 65.445 63.200 -0.248 0.000 1.105 134 S HN 1.135 nan 8.310 nan 0.000 0.472 135 G N -0.017 108.571 108.800 -0.354 0.000 2.328 135 G HA2 0.403 4.385 3.960 0.037 0.000 0.295 135 G HA3 0.403 4.385 3.960 0.037 0.000 0.295 135 G C -1.463 173.194 174.900 -0.405 0.000 1.413 135 G CA -0.866 44.044 45.100 -0.317 0.000 0.817 135 G HN 0.654 nan 8.290 nan 0.000 0.546 136 W N 1.401 122.643 121.300 -0.098 0.000 3.086 136 W HA 0.417 5.099 4.660 0.036 0.000 0.436 136 W C 0.971 177.529 176.519 0.064 0.000 0.939 136 W CA -0.240 57.022 57.345 -0.137 0.000 2.108 136 W CB 0.794 29.998 29.460 -0.426 0.000 1.093 136 W HN 0.784 nan 8.180 nan 0.000 0.783 137 G N 1.166 110.142 108.800 0.294 0.000 2.621 137 G HA2 -0.045 3.937 3.960 0.037 0.000 0.271 137 G HA3 -0.045 3.937 3.960 0.037 0.000 0.271 137 G C 0.067 175.028 174.900 0.101 0.000 1.236 137 G CA -0.455 44.855 45.100 0.350 0.000 0.958 137 G HN -0.029 nan 8.290 nan 0.000 0.512 138 N N -0.844 117.762 118.700 -0.156 0.000 2.353 138 N HA -0.023 4.739 4.740 0.037 0.000 0.248 138 N C 1.508 176.851 175.510 -0.279 0.000 1.240 138 N CA 0.844 53.481 53.050 -0.689 0.000 0.862 138 N CB 0.935 39.087 38.487 -0.559 0.000 1.086 138 N HN 0.496 nan 8.380 nan 0.000 0.453 139 T N -0.668 113.727 114.554 -0.264 0.000 3.054 139 T HA 0.247 4.619 4.350 0.037 0.000 0.255 139 T C 0.333 174.974 174.700 -0.099 0.000 1.035 139 T CA 0.108 62.130 62.100 -0.129 0.000 0.941 139 T CB 0.133 68.946 68.868 -0.092 0.000 1.026 139 T HN 0.313 nan 8.240 nan 0.000 0.533 140 K N 0.953 121.279 120.400 -0.124 0.000 2.345 140 K HA 0.508 4.850 4.320 0.037 0.000 0.255 140 K C 0.712 177.281 176.600 -0.051 0.000 0.934 140 K CA -0.405 55.838 56.287 -0.074 0.000 0.801 140 K CB 2.133 34.592 32.500 -0.069 0.000 1.137 140 K HN 0.004 nan 8.250 nan 0.000 0.424 141 S N 1.546 117.233 115.700 -0.022 0.000 2.336 141 S HA -0.124 4.368 4.470 0.037 0.000 0.214 141 S C 1.629 176.231 174.600 0.003 0.000 1.032 141 S CA 1.806 60.005 58.200 -0.001 0.000 1.001 141 S CB 0.043 63.247 63.200 0.007 0.000 0.953 141 S HN 0.641 nan 8.310 nan 0.000 0.430 142 S N 0.530 116.231 115.700 0.001 0.000 2.436 142 S HA 0.096 4.588 4.470 0.037 0.000 0.215 142 S C 1.325 175.930 174.600 0.009 0.000 1.047 142 S CA 1.235 59.439 58.200 0.007 0.000 1.086 142 S CB -1.248 61.955 63.200 0.005 0.000 1.072 142 S HN 0.754 nan 8.310 nan 0.000 0.411 143 G N 0.083 108.884 108.800 0.003 0.000 2.735 143 G HA2 0.442 4.424 3.960 0.037 0.000 0.192 143 G HA3 0.442 4.424 3.960 0.037 0.000 0.192 143 G C -0.250 174.654 174.900 0.006 0.000 1.547 143 G CA 0.354 45.461 45.100 0.011 0.000 1.080 143 G HN 0.610 nan 8.290 nan 0.000 0.569 144 T N -3.373 111.192 114.554 0.018 0.000 2.848 144 T HA 0.595 4.967 4.350 0.037 0.000 0.285 144 T C -0.815 173.866 174.700 -0.033 0.000 0.995 144 T CA -0.517 61.579 62.100 -0.006 0.000 0.970 144 T CB 1.795 70.765 68.868 0.169 0.000 0.976 144 T HN 0.651 nan 8.240 nan 0.000 0.441 145 S N 2.615 118.203 115.700 -0.187 0.000 2.620 145 S HA 0.443 4.935 4.470 0.037 0.000 0.244 145 S C -1.584 172.862 174.600 -0.257 0.000 1.192 145 S CA -0.699 57.433 58.200 -0.113 0.000 1.148 145 S CB 0.020 63.175 63.200 -0.074 0.000 1.106 145 S HN 0.654 nan 8.310 nan 0.000 0.474 146 Y N 4.930 125.267 120.300 0.062 0.000 2.336 146 Y HA 0.426 4.998 4.550 0.036 0.000 0.335 146 Y C -1.356 174.590 175.900 0.077 0.000 1.046 146 Y CA -1.308 56.841 58.100 0.081 0.000 1.198 146 Y CB 0.781 39.297 38.460 0.094 0.000 1.182 146 Y HN 0.497 nan 8.280 nan 0.000 0.502 147 P HA 0.145 nan 4.420 nan 0.000 0.279 147 P C -0.566 176.858 177.300 0.206 0.000 1.276 147 P CA -0.320 62.870 63.100 0.149 0.000 0.801 147 P CB 1.613 33.375 31.700 0.103 0.000 1.127 148 D N -1.196 119.310 120.400 0.175 0.000 2.615 148 D HA -0.002 4.660 4.640 0.037 0.000 0.259 148 D C 0.819 177.295 176.300 0.292 0.000 0.999 148 D CA 0.472 54.571 54.000 0.165 0.000 0.938 148 D CB -1.215 39.641 40.800 0.094 0.000 1.121 148 D HN 0.225 nan 8.370 nan 0.000 0.487 149 V N -0.225 119.833 119.914 0.239 0.000 2.834 149 V HA 0.370 4.512 4.120 0.037 0.000 0.301 149 V C 0.372 176.529 176.094 0.105 0.000 1.066 149 V CA -1.403 61.040 62.300 0.238 0.000 1.052 149 V CB 0.976 32.855 31.823 0.093 0.000 1.021 149 V HN 0.111 nan 8.190 nan 0.000 0.480 150 L N 3.552 124.710 121.223 -0.108 0.000 2.499 150 L HA 0.328 4.690 4.340 0.037 0.000 0.273 150 L C 0.233 176.785 176.870 -0.530 0.000 1.195 150 L CA 0.747 55.080 54.840 -0.845 0.000 0.882 150 L CB -0.232 41.349 42.059 -0.796 0.000 1.133 150 L HN 0.744 nan 8.230 nan 0.000 0.483 151 K N 4.158 124.218 120.400 -0.566 0.000 2.156 151 K HA 0.501 4.843 4.320 0.037 0.000 0.254 151 K C -0.986 175.322 176.600 -0.488 0.000 0.950 151 K CA -0.375 55.656 56.287 -0.427 0.000 0.849 151 K CB 1.615 33.949 32.500 -0.276 0.000 1.100 151 K HN 0.638 nan 8.250 nan 0.000 0.434 152 c N 1.902 120.096 118.600 -0.677 0.000 2.614 152 c HA 0.663 5.255 4.570 0.037 0.000 0.320 152 c C -0.877 172.931 174.090 -0.470 0.000 1.200 152 c CA -0.846 55.093 56.329 -0.650 0.000 1.700 152 c CB 1.270 43.263 42.510 -0.862 0.000 2.275 152 c HN 0.737 nan 8.230 nan 0.000 0.492 153 L N 3.221 124.379 121.223 -0.108 0.000 2.439 153 L HA 0.545 4.908 4.340 0.037 0.000 0.270 153 L C -1.016 175.960 176.870 0.176 0.000 0.972 153 L CA -0.212 54.689 54.840 0.102 0.000 0.836 153 L CB 1.097 43.209 42.059 0.088 0.000 1.255 153 L HN 0.476 nan 8.230 nan 0.000 0.404 154 K N 4.451 125.008 120.400 0.260 0.000 2.297 154 K HA 0.801 5.143 4.320 0.037 0.000 0.286 154 K C -0.606 176.136 176.600 0.235 0.000 1.053 154 K CA -0.150 56.255 56.287 0.197 0.000 0.940 154 K CB 1.342 33.940 32.500 0.164 0.000 1.019 154 K HN 0.724 nan 8.250 nan 0.000 0.475 155 A N 4.636 127.539 122.820 0.138 0.000 2.547 155 A HA 0.616 4.958 4.320 0.037 0.000 0.297 155 A C -2.818 174.722 177.584 -0.073 0.000 1.056 155 A CA -1.388 50.689 52.037 0.066 0.000 0.688 155 A CB 1.930 20.996 19.000 0.110 0.000 1.282 155 A HN 0.411 nan 8.150 nan 0.000 0.400 156 P HA 0.488 nan 4.420 nan 0.000 0.286 156 P C -0.358 176.869 177.300 -0.122 0.000 1.261 156 P CA -0.373 62.638 63.100 -0.148 0.000 0.821 156 P CB 0.774 32.375 31.700 -0.164 0.000 1.013 157 I N 2.202 122.710 120.570 -0.103 0.000 2.775 157 I HA -0.019 4.173 4.170 0.037 0.000 0.290 157 I C 0.812 176.900 176.117 -0.047 0.000 1.203 157 I CA 0.346 61.601 61.300 -0.075 0.000 1.433 157 I CB -0.122 37.720 38.000 -0.263 0.000 1.354 157 I HN 0.134 nan 8.210 nan 0.000 0.579 158 L N 5.467 126.707 121.223 0.029 0.000 2.344 158 L HA 0.314 4.677 4.340 0.037 0.000 0.272 158 L C 0.635 177.522 176.870 0.028 0.000 1.035 158 L CA -0.701 54.146 54.840 0.012 0.000 0.807 158 L CB 1.566 43.646 42.059 0.034 0.000 1.237 158 L HN 0.688 nan 8.230 nan 0.000 0.442 159 S N -0.866 114.840 115.700 0.010 0.000 2.563 159 S HA -0.090 4.402 4.470 0.037 0.000 0.284 159 S C 0.638 175.263 174.600 0.042 0.000 1.331 159 S CA -0.285 57.924 58.200 0.016 0.000 1.047 159 S CB 0.882 64.087 63.200 0.007 0.000 0.859 159 S HN 0.766 nan 8.310 nan 0.000 0.514 160 D N 2.177 122.603 120.400 0.044 0.000 2.104 160 D HA -0.183 4.479 4.640 0.037 0.000 0.194 160 D C 2.225 178.561 176.300 0.059 0.000 0.994 160 D CA 2.169 56.207 54.000 0.063 0.000 0.830 160 D CB -0.426 40.405 40.800 0.052 0.000 0.959 160 D HN 0.726 nan 8.370 nan 0.000 0.452 161 S N -0.785 114.939 115.700 0.041 0.000 2.399 161 S HA -0.188 4.304 4.470 0.037 0.000 0.231 161 S C 2.093 176.714 174.600 0.036 0.000 1.022 161 S CA 1.674 59.895 58.200 0.036 0.000 0.983 161 S CB -0.674 62.540 63.200 0.023 0.000 0.803 161 S HN 0.331 nan 8.310 nan 0.000 0.480 162 S N 0.346 116.066 115.700 0.032 0.000 2.406 162 S HA -0.077 4.415 4.470 0.037 0.000 0.224 162 S C 2.164 176.788 174.600 0.040 0.000 1.030 162 S CA 0.700 58.915 58.200 0.024 0.000 0.958 162 S CB -1.170 62.039 63.200 0.015 0.000 0.811 162 S HN 0.693 nan 8.310 nan 0.000 0.489 163 c N 2.159 120.803 118.600 0.072 0.000 2.393 163 c HA -0.071 4.521 4.570 0.037 0.000 0.276 163 c C 2.733 176.915 174.090 0.153 0.000 1.215 163 c CA 1.751 58.155 56.329 0.124 0.000 1.743 163 c CB -1.356 41.234 42.510 0.134 0.000 2.044 163 c HN 0.710 nan 8.230 nan 0.000 0.464 164 K N 0.734 121.205 120.400 0.119 0.000 2.148 164 K HA -0.102 4.240 4.320 0.037 0.000 0.204 164 K C 2.283 178.937 176.600 0.091 0.000 1.050 164 K CA 1.718 58.080 56.287 0.124 0.000 0.942 164 K CB -0.192 32.363 32.500 0.092 0.000 0.724 164 K HN 0.749 nan 8.250 nan 0.000 0.446 165 S N 0.650 116.379 115.700 0.047 0.000 2.406 165 S HA -0.028 4.464 4.470 0.037 0.000 0.228 165 S C 2.250 176.830 174.600 -0.034 0.000 1.020 165 S CA 0.718 58.926 58.200 0.014 0.000 0.965 165 S CB -0.096 63.106 63.200 0.004 0.000 0.798 165 S HN 0.250 nan 8.310 nan 0.000 0.488 166 A N 0.470 123.243 122.820 -0.079 0.000 1.902 166 A HA 0.117 4.459 4.320 0.037 0.000 0.217 166 A C 0.684 177.997 177.584 -0.451 0.000 1.181 166 A CA 0.878 52.741 52.037 -0.290 0.000 0.623 166 A CB -0.610 18.181 19.000 -0.348 0.000 0.818 166 A HN 0.674 nan 8.150 nan 0.000 0.443 167 Y N 0.055 120.390 120.300 0.058 0.000 2.562 167 Y HA 0.300 4.862 4.550 0.020 0.000 0.363 167 Y C -2.571 173.396 175.900 0.113 0.000 0.991 167 Y CA -3.322 54.849 58.100 0.119 0.000 1.121 167 Y CB 0.517 39.080 38.460 0.171 0.000 1.159 167 Y HN 0.165 nan 8.280 nan 0.000 0.651 168 P HA 0.084 nan 4.420 nan 0.000 0.268 168 P C 1.068 178.446 177.300 0.131 0.000 1.204 168 P CA 1.246 64.421 63.100 0.124 0.000 0.768 168 P CB 1.317 33.060 31.700 0.073 0.000 0.842 169 G N 3.288 112.153 108.800 0.108 0.000 2.189 169 G HA2 -0.327 3.655 3.960 0.037 0.000 0.267 169 G HA3 -0.327 3.655 3.960 0.037 0.000 0.267 169 G C 0.782 175.737 174.900 0.093 0.000 0.975 169 G CA 0.496 45.645 45.100 0.082 0.000 0.644 169 G HN 0.577 nan 8.290 nan 0.000 0.537 170 Q N -0.789 119.109 119.800 0.164 0.000 2.317 170 Q HA 0.366 4.728 4.340 0.037 0.000 0.220 170 Q C 0.664 176.817 176.000 0.255 0.000 0.873 170 Q CA 0.052 55.964 55.803 0.181 0.000 0.936 170 Q CB 0.908 29.822 28.738 0.293 0.000 1.105 170 Q HN 0.515 nan 8.270 nan 0.000 0.520 171 I N 2.250 122.955 120.570 0.225 0.000 2.321 171 I HA 0.196 4.388 4.170 0.037 0.000 0.291 171 I C 0.626 176.822 176.117 0.131 0.000 0.998 171 I CA -0.092 61.324 61.300 0.194 0.000 1.227 171 I CB 0.888 38.991 38.000 0.170 0.000 1.368 171 I HN 0.031 nan 8.210 nan 0.000 0.466 172 T N 1.201 115.829 114.554 0.124 0.000 2.937 172 T HA 0.264 4.636 4.350 0.037 0.000 0.283 172 T C 1.182 175.935 174.700 0.087 0.000 1.012 172 T CA -0.255 61.898 62.100 0.088 0.000 0.997 172 T CB 1.476 70.390 68.868 0.077 0.000 1.136 172 T HN 0.572 nan 8.240 nan 0.000 0.551 173 S N 0.271 116.008 115.700 0.061 0.000 2.547 173 S HA -0.061 4.431 4.470 0.037 0.000 0.235 173 S C 0.952 175.591 174.600 0.066 0.000 0.980 173 S CA 0.224 58.456 58.200 0.054 0.000 0.941 173 S CB -0.672 62.540 63.200 0.020 0.000 0.763 173 S HN 0.702 nan 8.310 nan 0.000 0.532 174 N N 0.869 119.620 118.700 0.085 0.000 2.276 174 N HA 0.363 5.125 4.740 0.037 0.000 0.212 174 N C -0.451 175.171 175.510 0.188 0.000 1.127 174 N CA 0.242 53.373 53.050 0.135 0.000 0.834 174 N CB 0.262 38.854 38.487 0.176 0.000 1.014 174 N HN 0.530 nan 8.380 nan 0.000 0.491 175 M N 0.354 120.048 119.600 0.156 0.000 2.572 175 M HA 0.464 4.966 4.480 0.037 0.000 0.299 175 M C -1.238 175.165 176.300 0.173 0.000 1.205 175 M CA -1.030 54.330 55.300 0.099 0.000 0.876 175 M CB 2.490 35.138 32.600 0.080 0.000 1.728 175 M HN -0.044 nan 8.290 nan 0.000 0.458 176 F N -0.787 119.203 119.950 0.067 0.000 2.613 176 F HA 0.823 5.370 4.527 0.034 0.000 0.314 176 F C -1.408 174.432 175.800 0.067 0.000 1.075 176 F CA -1.283 56.752 58.000 0.059 0.000 0.945 176 F CB 0.783 39.818 39.000 0.058 0.000 1.310 176 F HN 0.464 nan 8.300 nan 0.000 0.467 177 c N 2.433 121.196 118.600 0.272 0.000 2.365 177 c HA 0.939 5.531 4.570 0.037 0.000 0.351 177 c C 0.331 174.668 174.090 0.412 0.000 1.240 177 c CA -0.002 56.448 56.329 0.202 0.000 2.062 177 c CB 0.243 42.837 42.510 0.140 0.000 2.387 177 c HN 1.064 nan 8.230 nan 0.000 0.537 178 A N 2.190 125.253 122.820 0.406 0.000 2.498 178 A HA 0.995 5.337 4.320 0.037 0.000 0.298 178 A C 0.046 177.742 177.584 0.187 0.000 1.075 178 A CA 0.392 52.586 52.037 0.261 0.000 0.714 178 A CB 1.296 20.404 19.000 0.181 0.000 1.299 178 A HN 2.082 nan 8.150 nan 0.000 0.407 179 G N -0.420 108.369 108.800 -0.018 0.000 2.250 179 G HA2 0.233 4.215 3.960 0.037 0.000 0.189 179 G HA3 0.233 4.215 3.960 0.037 0.000 0.189 179 G C -1.410 173.236 174.900 -0.423 0.000 1.298 179 G CA -0.234 44.837 45.100 -0.048 0.000 1.246 179 G HN 1.270 nan 8.290 nan 0.000 0.513 180 Y N 0.567 120.907 120.300 0.067 0.000 2.329 180 Y HA 0.569 5.142 4.550 0.038 0.000 0.328 180 Y C 1.395 177.315 175.900 0.033 0.000 0.992 180 Y CA -0.879 57.248 58.100 0.044 0.000 1.151 180 Y CB 1.834 40.316 38.460 0.037 0.000 1.150 180 Y HN 0.423 nan 8.280 nan 0.000 0.450 181 L N 2.035 123.327 121.223 0.114 0.000 2.191 181 L HA -0.170 4.192 4.340 0.037 0.000 0.212 181 L C 1.999 178.913 176.870 0.074 0.000 1.103 181 L CA 1.215 56.094 54.840 0.065 0.000 0.769 181 L CB -0.089 41.988 42.059 0.030 0.000 0.908 181 L HN 0.747 nan 8.230 nan 0.000 0.438 182 E N 0.787 121.054 120.200 0.112 0.000 2.338 182 E HA 0.019 4.391 4.350 0.037 0.000 0.197 182 E C 1.143 177.782 176.600 0.065 0.000 1.007 182 E CA 0.809 57.257 56.400 0.081 0.000 0.849 182 E CB -0.292 29.462 29.700 0.090 0.000 0.774 182 E HN 0.396 nan 8.360 nan 0.000 0.506 183 G N -0.163 108.693 108.800 0.093 0.000 2.757 183 G HA2 0.021 4.003 3.960 0.037 0.000 0.638 183 G HA3 0.021 4.003 3.960 0.037 0.000 0.638 183 G C 0.705 175.628 174.900 0.038 0.000 1.344 183 G CA 0.458 45.598 45.100 0.067 0.000 0.855 183 G HN 0.919 nan 8.290 nan 0.000 0.537 184 G N -1.424 107.388 108.800 0.020 0.000 2.253 184 G HA2 -0.163 3.819 3.960 0.037 0.000 0.251 184 G HA3 -0.163 3.819 3.960 0.037 0.000 0.251 184 G C 0.270 175.149 174.900 -0.035 0.000 0.998 184 G CA 1.541 46.631 45.100 -0.018 0.000 0.621 184 G HN 1.435 nan 8.290 nan 0.000 0.524 185 K N 0.574 120.967 120.400 -0.012 0.000 2.640 185 K HA 0.580 4.922 4.320 0.037 0.000 0.245 185 K C -1.669 175.025 176.600 0.157 0.000 0.962 185 K CA -0.671 55.616 56.287 -0.000 0.000 0.896 185 K CB 1.955 34.308 32.500 -0.246 0.000 1.147 185 K HN 0.161 nan 8.250 nan 0.000 0.445 186 D N 0.489 120.964 120.400 0.125 0.000 2.653 186 D HA 0.199 4.861 4.640 0.037 0.000 0.258 186 D C -0.722 175.655 176.300 0.127 0.000 1.252 186 D CA -0.333 53.759 54.000 0.153 0.000 0.777 186 D CB 1.731 42.603 40.800 0.120 0.000 1.339 186 D HN 0.364 nan 8.370 nan 0.000 0.422 187 S N -0.186 115.614 115.700 0.167 0.000 2.634 187 S HA 0.713 5.205 4.470 0.037 0.000 0.261 187 S C 0.149 174.801 174.600 0.086 0.000 1.271 187 S CA -0.465 57.817 58.200 0.137 0.000 0.985 187 S CB 1.317 64.647 63.200 0.217 0.000 0.968 187 S HN 0.687 nan 8.310 nan 0.000 0.568 188 c N -0.562 118.095 118.600 0.095 0.000 3.295 188 c HA 0.483 5.075 4.570 0.037 0.000 0.341 188 c C -1.402 172.783 174.090 0.157 0.000 1.418 188 c CA -0.550 55.837 56.329 0.095 0.000 1.240 188 c CB 0.969 43.511 42.510 0.054 0.000 1.562 188 c HN 1.003 nan 8.230 nan 0.000 0.457 189 Q N 0.868 120.779 119.800 0.186 0.000 2.269 189 Q HA 0.402 4.764 4.340 0.037 0.000 0.300 189 Q C 1.027 177.259 176.000 0.386 0.000 1.070 189 Q CA 2.282 58.244 55.803 0.264 0.000 0.957 189 Q CB 0.137 29.040 28.738 0.274 0.000 1.131 189 Q HN 1.539 nan 8.270 nan 0.000 0.377 190 G N 2.621 111.638 108.800 0.362 0.000 2.238 190 G HA2 -0.223 3.759 3.960 0.037 0.000 0.217 190 G HA3 -0.223 3.759 3.960 0.037 0.000 0.217 190 G C 0.522 175.679 174.900 0.427 0.000 0.996 190 G CA 0.126 45.495 45.100 0.447 0.000 0.632 190 G HN 0.620 nan 8.290 nan 0.000 0.503 191 D N 1.030 121.611 120.400 0.302 0.000 2.333 191 D HA 0.210 4.872 4.640 0.037 0.000 0.208 191 D C 1.422 177.845 176.300 0.206 0.000 0.984 191 D CA 0.703 54.846 54.000 0.240 0.000 0.873 191 D CB 0.098 41.004 40.800 0.177 0.000 0.935 191 D HN 0.340 nan 8.370 nan 0.000 0.521 192 S N -0.521 115.306 115.700 0.212 0.000 2.571 192 S HA 0.223 4.715 4.470 0.037 0.000 0.298 192 S C 1.586 176.221 174.600 0.058 0.000 1.280 192 S CA 1.028 59.337 58.200 0.182 0.000 1.052 192 S CB 0.710 64.112 63.200 0.337 0.000 0.799 192 S HN 0.505 nan 8.310 nan 0.000 0.501 193 G N 2.278 111.085 108.800 0.011 0.000 2.284 193 G HA2 -0.213 3.769 3.960 0.037 0.000 0.247 193 G HA3 -0.213 3.769 3.960 0.037 0.000 0.247 193 G C 0.492 175.428 174.900 0.060 0.000 1.012 193 G CA 0.122 45.209 45.100 -0.021 0.000 0.618 193 G HN 1.184 nan 8.290 nan 0.000 0.521 194 G N 1.428 110.291 108.800 0.105 0.000 2.664 194 G HA2 0.503 4.485 3.960 0.037 0.000 0.242 194 G HA3 0.503 4.485 3.960 0.037 0.000 0.242 194 G C -1.704 173.280 174.900 0.140 0.000 1.225 194 G CA 0.095 45.272 45.100 0.128 0.000 0.849 194 G HN 0.428 nan 8.290 nan 0.000 0.581 195 P HA 0.290 nan 4.420 nan 0.000 0.278 195 P C -0.697 176.659 177.300 0.094 0.000 1.238 195 P CA -0.368 62.824 63.100 0.153 0.000 0.794 195 P CB 1.674 33.552 31.700 0.296 0.000 0.955 196 V N 3.620 123.565 119.914 0.052 0.000 2.376 196 V HA 0.257 4.399 4.120 0.037 0.000 0.287 196 V C 0.149 176.251 176.094 0.014 0.000 1.015 196 V CA -0.628 61.665 62.300 -0.012 0.000 0.834 196 V CB 1.777 33.556 31.823 -0.072 0.000 1.001 196 V HN 0.263 nan 8.190 nan 0.000 0.428 197 V N 4.117 124.033 119.914 0.003 0.000 2.448 197 V HA 0.541 4.683 4.120 0.037 0.000 0.295 197 V C -0.312 175.762 176.094 -0.032 0.000 1.025 197 V CA -0.367 61.907 62.300 -0.043 0.000 0.859 197 V CB 1.768 33.524 31.823 -0.111 0.000 0.988 197 V HN 0.996 nan 8.190 nan 0.000 0.431 198 c N 2.249 120.816 118.600 -0.055 0.000 2.431 198 c HA 0.592 5.184 4.570 0.037 0.000 0.321 198 c C 0.887 174.943 174.090 -0.055 0.000 1.202 198 c CA -0.866 55.429 56.329 -0.057 0.000 1.398 198 c CB 0.652 43.107 42.510 -0.093 0.000 2.047 198 c HN 0.989 nan 8.230 nan 0.000 0.465 199 S N 1.144 116.820 115.700 -0.039 0.000 3.581 199 S HA -0.097 4.395 4.470 0.037 0.000 0.354 199 S C 1.231 175.810 174.600 -0.036 0.000 1.059 199 S CA 1.767 59.947 58.200 -0.034 0.000 1.060 199 S CB -1.465 61.710 63.200 -0.041 0.000 0.908 199 S HN 2.576 nan 8.310 nan 0.000 0.475 200 G N -0.497 108.280 108.800 -0.038 0.000 2.148 200 G HA2 -0.298 3.684 3.960 0.037 0.000 0.254 200 G HA3 -0.298 3.684 3.960 0.037 0.000 0.254 200 G C -0.270 174.581 174.900 -0.081 0.000 0.981 200 G CA 0.638 45.708 45.100 -0.050 0.000 0.670 200 G HN 0.563 nan 8.290 nan 0.000 0.528 201 K N -0.358 119.992 120.400 -0.084 0.000 2.378 201 K HA 0.539 4.882 4.320 0.037 0.000 0.252 201 K C -0.480 176.065 176.600 -0.091 0.000 0.931 201 K CA -1.299 54.938 56.287 -0.083 0.000 0.794 201 K CB 2.310 34.777 32.500 -0.055 0.000 1.181 201 K HN 0.255 nan 8.250 nan 0.000 0.425 202 L N 3.841 125.007 121.223 -0.095 0.000 2.515 202 L HA 0.027 4.389 4.340 0.037 0.000 0.281 202 L C 0.866 177.751 176.870 0.024 0.000 1.131 202 L CA 0.912 55.717 54.840 -0.057 0.000 0.905 202 L CB 0.114 42.140 42.059 -0.055 0.000 1.246 202 L HN 0.460 nan 8.230 nan 0.000 0.463 203 Q N 3.692 123.522 119.800 0.050 0.000 2.392 203 Q HA 0.382 4.744 4.340 0.037 0.000 0.219 203 Q C 0.560 176.766 176.000 0.342 0.000 0.895 203 Q CA 0.654 56.518 55.803 0.102 0.000 0.929 203 Q CB 1.106 29.811 28.738 -0.055 0.000 1.077 203 Q HN 0.764 nan 8.270 nan 0.000 0.532 204 G N 0.398 109.398 108.800 0.333 0.000 2.612 204 G HA2 0.662 4.644 3.960 0.037 0.000 0.298 204 G HA3 0.662 4.644 3.960 0.037 0.000 0.298 204 G C -1.278 173.729 174.900 0.178 0.000 1.336 204 G CA -0.511 44.803 45.100 0.357 0.000 0.953 204 G HN 0.002 nan 8.290 nan 0.000 0.482 205 I N 0.920 121.585 120.570 0.159 0.000 2.465 205 I HA 0.251 4.443 4.170 0.037 0.000 0.291 205 I C 0.157 176.420 176.117 0.243 0.000 1.014 205 I CA -1.043 60.351 61.300 0.157 0.000 1.093 205 I CB 2.384 40.433 38.000 0.082 0.000 1.267 205 I HN 0.155 nan 8.210 nan 0.000 0.431 206 V N 5.223 125.316 119.914 0.299 0.000 2.509 206 V HA -0.036 4.106 4.120 0.037 0.000 0.297 206 V C 0.797 176.944 176.094 0.088 0.000 1.014 206 V CA 0.808 63.250 62.300 0.237 0.000 1.127 206 V CB 0.648 32.614 31.823 0.238 0.000 0.925 206 V HN 0.978 nan 8.190 nan 0.000 0.480 207 S N 4.880 120.526 115.700 -0.090 0.000 3.142 207 S HA 0.390 4.882 4.470 0.037 0.000 0.223 207 S C -0.074 174.644 174.600 0.197 0.000 0.939 207 S CA 0.142 58.443 58.200 0.168 0.000 0.826 207 S CB 0.549 63.834 63.200 0.142 0.000 0.823 207 S HN 0.899 nan 8.310 nan 0.000 0.612 208 W N -0.304 120.836 121.300 -0.266 0.000 2.799 208 W HA 0.589 5.258 4.660 0.014 0.000 0.416 208 W C -0.607 175.724 176.519 -0.312 0.000 1.108 208 W CA -0.410 56.782 57.345 -0.254 0.000 1.169 208 W CB 0.251 29.561 29.460 -0.250 0.000 1.471 208 W HN 0.642 nan 8.180 nan 0.000 0.586 209 G N -0.011 108.815 108.800 0.043 0.000 2.338 209 G HA2 0.375 4.357 3.960 0.037 0.000 0.295 209 G HA3 0.375 4.357 3.960 0.037 0.000 0.295 209 G C -2.027 173.041 174.900 0.281 0.000 1.461 209 G CA -0.633 44.408 45.100 -0.099 0.000 0.817 209 G HN 0.582 nan 8.290 nan 0.000 0.556 210 S N 0.366 116.314 115.700 0.414 0.000 2.416 210 S HA 0.549 5.041 4.470 0.037 0.000 0.287 210 S C 1.242 175.955 174.600 0.188 0.000 1.139 210 S CA 1.436 59.834 58.200 0.329 0.000 1.058 210 S CB -0.312 63.102 63.200 0.357 0.000 0.967 210 S HN 2.399 nan 8.310 nan 0.000 0.495 211 G N 4.064 112.948 108.800 0.141 0.000 2.578 211 G HA2 -0.255 3.727 3.960 0.037 0.000 0.284 211 G HA3 -0.255 3.727 3.960 0.037 0.000 0.284 211 G C -0.195 174.759 174.900 0.091 0.000 1.283 211 G CA 0.132 45.291 45.100 0.100 0.000 0.944 211 G HN 0.996 nan 8.290 nan 0.000 0.558 212 c N -0.539 118.103 118.600 0.070 0.000 2.609 212 c HA 0.814 5.406 4.570 0.037 0.000 0.313 212 c C 1.104 175.226 174.090 0.053 0.000 1.175 212 c CA 0.690 57.055 56.329 0.060 0.000 1.434 212 c CB 0.614 43.152 42.510 0.046 0.000 2.005 212 c HN 2.633 nan 8.230 nan 0.000 0.471 213 A N 2.291 125.149 122.820 0.063 0.000 2.799 213 A HA -0.176 4.166 4.320 0.037 0.000 0.287 213 A C 0.216 177.830 177.584 0.049 0.000 1.484 213 A CA 0.932 53.005 52.037 0.060 0.000 0.813 213 A CB -1.384 17.639 19.000 0.038 0.000 1.009 213 A HN 0.834 nan 8.150 nan 0.000 0.545 214 Q N -0.034 119.797 119.800 0.053 0.000 2.259 214 Q HA 0.306 4.668 4.340 0.037 0.000 0.249 214 Q C 0.435 176.453 176.000 0.030 0.000 0.914 214 Q CA -0.340 55.486 55.803 0.038 0.000 0.904 214 Q CB 0.960 29.721 28.738 0.038 0.000 1.213 214 Q HN 0.591 nan 8.270 nan 0.000 0.428 215 K N 1.831 122.242 120.400 0.019 0.000 2.491 215 K HA -0.165 4.177 4.320 0.037 0.000 0.279 215 K C -0.100 176.490 176.600 -0.016 0.000 1.026 215 K CA 0.559 56.853 56.287 0.011 0.000 1.070 215 K CB 0.015 32.520 32.500 0.007 0.000 0.887 215 K HN 0.626 nan 8.250 nan 0.000 0.481 216 N N 1.887 120.573 118.700 -0.024 0.000 2.708 216 N HA -0.168 4.594 4.740 0.037 0.000 0.251 216 N C -1.392 174.013 175.510 -0.175 0.000 1.123 216 N CA 1.166 54.169 53.050 -0.077 0.000 0.739 216 N CB -0.192 38.249 38.487 -0.076 0.000 1.113 216 N HN 0.471 nan 8.380 nan 0.000 0.561 217 K N -0.352 119.977 120.400 -0.118 0.000 2.753 217 K HA 0.313 4.655 4.320 0.037 0.000 0.185 217 K C -2.629 174.011 176.600 0.067 0.000 1.071 217 K CA -1.306 54.889 56.287 -0.154 0.000 0.999 217 K CB 1.446 33.922 32.500 -0.040 0.000 1.244 217 K HN 0.138 nan 8.250 nan 0.000 0.594 218 P HA 0.067 nan 4.420 nan 0.000 0.275 218 P C 0.484 177.847 177.300 0.105 0.000 1.266 218 P CA -0.201 62.981 63.100 0.138 0.000 0.793 218 P CB 0.690 32.464 31.700 0.124 0.000 1.074 219 G N -0.460 108.351 108.800 0.019 0.000 2.441 219 G HA2 0.385 4.367 3.960 0.037 0.000 0.243 219 G HA3 0.385 4.367 3.960 0.037 0.000 0.243 219 G C -0.612 173.916 174.900 -0.620 0.000 1.281 219 G CA -0.285 44.629 45.100 -0.311 0.000 0.854 219 G HN 0.321 nan 8.290 nan 0.000 0.560 220 V N 2.515 121.744 119.914 -1.142 0.000 2.417 220 V HA 0.426 4.569 4.120 0.037 0.000 0.291 220 V C -0.881 174.459 176.094 -1.258 0.000 1.024 220 V CA -0.590 60.972 62.300 -1.230 0.000 0.861 220 V CB 0.806 31.440 31.823 -1.982 0.000 0.985 220 V HN 0.636 nan 8.190 nan 0.000 0.436 221 Y N 0.992 120.866 120.300 -0.710 0.000 2.485 221 Y HA 0.486 5.059 4.550 0.037 0.000 0.345 221 Y C 0.882 176.454 175.900 -0.548 0.000 0.998 221 Y CA -0.914 56.781 58.100 -0.674 0.000 1.059 221 Y CB 1.677 39.533 38.460 -1.007 0.000 1.234 221 Y HN 0.519 nan 8.280 nan 0.000 0.461 222 T N 2.411 116.904 114.554 -0.102 0.000 2.888 222 T HA 0.053 4.425 4.350 0.037 0.000 0.301 222 T C 0.036 174.828 174.700 0.154 0.000 1.001 222 T CA -0.482 61.639 62.100 0.035 0.000 1.147 222 T CB 0.126 69.009 68.868 0.026 0.000 0.931 222 T HN 0.382 nan 8.240 nan 0.000 0.541 223 K N 3.931 124.516 120.400 0.309 0.000 2.171 223 K HA 0.190 4.532 4.320 0.037 0.000 0.274 223 K C 1.072 177.927 176.600 0.424 0.000 1.110 223 K CA -0.328 56.233 56.287 0.457 0.000 0.952 223 K CB -0.128 32.590 32.500 0.364 0.000 1.309 223 K HN 0.395 nan 8.250 nan 0.000 0.414 224 V N 3.324 123.469 119.914 0.385 0.000 2.392 224 V HA -0.370 3.772 4.120 0.037 0.000 0.249 224 V C 2.329 178.591 176.094 0.279 0.000 1.059 224 V CA 1.946 64.459 62.300 0.356 0.000 1.051 224 V CB -1.028 30.936 31.823 0.234 0.000 0.658 224 V HN 1.000 nan 8.190 nan 0.000 0.455 225 c N 0.488 119.185 118.600 0.162 0.000 2.410 225 c HA -0.120 4.472 4.570 0.037 0.000 0.281 225 c C 2.311 176.406 174.090 0.007 0.000 1.318 225 c CA 0.713 57.084 56.329 0.070 0.000 1.776 225 c CB -1.714 40.811 42.510 0.024 0.000 1.942 225 c HN 0.582 nan 8.230 nan 0.000 0.508 226 N N 0.280 118.925 118.700 -0.093 0.000 2.512 226 N HA 0.004 4.766 4.740 0.037 0.000 0.183 226 N C 0.781 176.003 175.510 -0.481 0.000 1.073 226 N CA 1.092 53.925 53.050 -0.361 0.000 0.911 226 N CB -0.392 37.721 38.487 -0.623 0.000 0.964 226 N HN 0.765 nan 8.380 nan 0.000 0.447 227 Y N -1.106 119.259 120.300 0.108 0.000 2.481 227 Y HA 0.267 4.837 4.550 0.032 0.000 0.247 227 Y C 1.823 177.884 175.900 0.269 0.000 1.151 227 Y CA -0.310 57.920 58.100 0.217 0.000 1.238 227 Y CB 0.149 38.739 38.460 0.218 0.000 1.179 227 Y HN -0.210 nan 8.280 nan 0.000 0.524 228 V N -0.927 119.129 119.914 0.238 0.000 2.295 228 V HA -0.292 3.850 4.120 0.037 0.000 0.246 228 V C 2.281 178.447 176.094 0.121 0.000 1.049 228 V CA 2.375 64.766 62.300 0.152 0.000 1.024 228 V CB -0.657 31.215 31.823 0.081 0.000 0.648 228 V HN 0.348 nan 8.190 nan 0.000 0.447 229 S N -1.491 114.283 115.700 0.125 0.000 2.370 229 S HA -0.266 4.227 4.470 0.037 0.000 0.226 229 S C 1.524 176.208 174.600 0.141 0.000 1.033 229 S CA 2.063 60.325 58.200 0.103 0.000 1.011 229 S CB -0.411 62.844 63.200 0.092 0.000 0.852 229 S HN 0.798 nan 8.310 nan 0.000 0.457 230 W N 2.007 123.350 121.300 0.072 0.000 2.379 230 W HA -0.017 4.669 4.660 0.044 0.000 0.307 230 W C 1.643 178.170 176.519 0.012 0.000 1.200 230 W CA 0.942 58.335 57.345 0.080 0.000 1.297 230 W CB -0.545 29.054 29.460 0.231 0.000 1.140 230 W HN 0.184 nan 8.180 nan 0.000 0.507 231 I N 1.262 121.791 120.570 -0.067 0.000 2.145 231 I HA -0.411 3.781 4.170 0.037 0.000 0.244 231 I C 2.496 178.336 176.117 -0.463 0.000 1.075 231 I CA 1.908 62.959 61.300 -0.417 0.000 1.332 231 I CB -0.658 37.303 38.000 -0.065 0.000 1.033 231 I HN 0.019 nan 8.210 nan 0.000 0.410 232 K N 0.231 120.483 120.400 -0.246 0.000 2.057 232 K HA -0.195 4.147 4.320 0.037 0.000 0.206 232 K C 2.167 178.608 176.600 -0.265 0.000 1.050 232 K CA 1.331 57.483 56.287 -0.226 0.000 0.935 232 K CB -0.179 32.255 32.500 -0.109 0.000 0.715 232 K HN 0.440 nan 8.250 nan 0.000 0.439 233 Q N -0.167 119.487 119.800 -0.243 0.000 2.124 233 Q HA -0.107 4.255 4.340 0.037 0.000 0.202 233 Q C 1.956 177.753 176.000 -0.337 0.000 0.977 233 Q CA 1.579 57.249 55.803 -0.221 0.000 0.850 233 Q CB -0.027 28.637 28.738 -0.123 0.000 0.901 233 Q HN 0.325 nan 8.270 nan 0.000 0.429 234 T N 1.126 115.325 114.554 -0.592 0.000 2.812 234 T HA -0.023 4.349 4.350 0.037 0.000 0.264 234 T C 1.920 176.205 174.700 -0.690 0.000 1.042 234 T CA 0.645 62.330 62.100 -0.692 0.000 1.140 234 T CB -0.069 68.106 68.868 -1.156 0.000 0.870 234 T HN 0.174 nan 8.240 nan 0.000 0.445 235 I N 1.476 121.519 120.570 -0.877 0.000 2.226 235 I HA -0.166 4.026 4.170 0.037 0.000 0.245 235 I C 2.906 178.807 176.117 -0.359 0.000 1.100 235 I CA 1.119 61.847 61.300 -0.953 0.000 1.374 235 I CB -0.418 36.996 38.000 -0.976 0.000 1.057 235 I HN 0.199 nan 8.210 nan 0.000 0.413 236 A N 0.269 122.930 122.820 -0.266 0.000 2.015 236 A HA -0.158 4.184 4.320 0.037 0.000 0.219 236 A C 2.207 179.750 177.584 -0.069 0.000 1.163 236 A CA 1.873 53.836 52.037 -0.123 0.000 0.646 236 A CB -0.483 18.452 19.000 -0.108 0.000 0.806 236 A HN 0.523 nan 8.150 nan 0.000 0.448 237 S N -1.256 114.387 115.700 -0.095 0.000 2.568 237 S HA 0.270 4.762 4.470 0.037 0.000 0.232 237 S C 0.262 174.872 174.600 0.017 0.000 0.975 237 S CA -0.673 57.504 58.200 -0.039 0.000 0.949 237 S CB -0.099 63.068 63.200 -0.056 0.000 0.829 237 S HN 0.459 nan 8.310 nan 0.000 0.479 238 N N 0.000 118.747 118.700 0.078 0.000 1.763 238 N HA 0.000 4.762 4.740 0.037 0.000 0.220 238 N CA 0.000 53.184 53.050 0.224 0.000 0.885 238 N CB 0.000 38.694 38.487 0.345 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667