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 1tgn_1_A DATA FIRST_RESID 17 DATA SEQUENCE VGGYTcGANT VPYQVSLNXX SGYHFcGGSL INSQWVVSAA HcYKSGIQRL DATA SEQUENCE XXGEDNINVV EGNEQFISAS KSIVHPSYNS NTLNNDIMLI KLKSAASLNS DATA SEQUENCE RVASISLPTX ScASXAGTQc LISGWGNTKS SGTSYPDVLK cLKAPILSDS DATA SEQUENCE ScKSAYPGQI TSNMFcAYLE GKDScQGDSG GPVVcSGKXX XXLQGIVSWG DATA SEQUENCE SXGcQKNKPG VYTKVcNYVS WIKQTIASN 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.136 176.094 0.070 0.000 1.182 17 V CA 0.000 62.335 62.300 0.058 0.000 1.235 17 V CB 0.000 31.859 31.823 0.060 0.000 1.184 18 G N 0.531 109.373 108.800 0.071 0.000 1.844 18 G HA2 0.337 4.298 3.960 0.001 0.000 0.177 18 G HA3 0.337 4.298 3.960 0.001 0.000 0.177 18 G C 0.904 175.872 174.900 0.114 0.000 1.010 18 G CA 0.417 45.573 45.100 0.092 0.000 1.257 18 G HN 1.954 nan 8.290 nan 0.000 0.428 19 G N 0.037 108.919 108.800 0.137 0.000 2.379 19 G HA2 0.595 4.555 3.960 0.001 0.000 0.287 19 G HA3 0.595 4.555 3.960 0.001 0.000 0.287 19 G C 0.024 175.079 174.900 0.258 0.000 1.422 19 G CA 1.252 46.479 45.100 0.211 0.000 1.081 19 G HN 1.822 nan 8.290 nan 0.000 0.569 20 Y N -4.395 115.907 120.300 0.004 0.000 2.644 20 Y HA 0.619 5.169 4.550 0.001 0.000 0.338 20 Y C -0.048 175.841 175.900 -0.019 0.000 1.119 20 Y CA -1.585 56.514 58.100 -0.003 0.000 1.060 20 Y CB 0.156 38.613 38.460 -0.005 0.000 1.294 20 Y HN 0.430 nan 8.280 nan 0.000 0.472 21 T N 1.516 116.113 114.554 0.071 0.000 2.792 21 T HA 0.027 4.378 4.350 0.001 0.000 0.286 21 T C 0.863 175.528 174.700 -0.058 0.000 0.970 21 T CA 0.151 62.241 62.100 -0.018 0.000 1.187 21 T CB -0.094 68.803 68.868 0.050 0.000 0.915 21 T HN 0.882 nan 8.240 nan 0.000 0.529 22 c N 2.799 121.275 118.600 -0.208 0.000 2.446 22 c HA 0.358 4.929 4.570 0.001 0.000 0.277 22 c C 1.693 175.769 174.090 -0.023 0.000 1.275 22 c CA 0.344 56.570 56.329 -0.172 0.000 1.727 22 c CB -1.627 40.736 42.510 -0.245 0.000 2.010 22 c HN 1.253 nan 8.230 nan 0.000 0.486 23 G N -0.399 108.382 108.800 -0.032 0.000 2.906 23 G HA2 0.406 4.366 3.960 0.001 0.000 0.686 23 G HA3 0.406 4.366 3.960 0.001 0.000 0.686 23 G C -0.471 174.411 174.900 -0.030 0.000 1.170 23 G CA -0.510 44.584 45.100 -0.009 0.000 0.775 23 G HN 0.967 nan 8.290 nan 0.000 0.630 24 A N 2.210 125.024 122.820 -0.011 0.000 2.540 24 A HA 0.525 4.846 4.320 0.001 0.000 0.239 24 A C 1.514 179.087 177.584 -0.019 0.000 1.061 24 A CA 1.086 53.119 52.037 -0.006 0.000 0.758 24 A CB -0.073 18.934 19.000 0.011 0.000 0.991 24 A HN 2.031 nan 8.150 nan 0.000 0.502 25 N N 0.355 119.038 118.700 -0.028 0.000 2.713 25 N HA -0.202 4.538 4.740 0.001 0.000 0.251 25 N C 0.903 176.380 175.510 -0.055 0.000 1.117 25 N CA 1.716 54.744 53.050 -0.037 0.000 0.770 25 N CB -1.725 36.754 38.487 -0.013 0.000 1.137 25 N HN 1.076 nan 8.380 nan 0.000 0.566 26 T N -3.629 110.883 114.554 -0.070 0.000 3.148 26 T HA 0.240 4.591 4.350 0.001 0.000 0.253 26 T C 0.801 175.437 174.700 -0.106 0.000 1.134 26 T CA 0.394 62.459 62.100 -0.059 0.000 1.051 26 T CB 0.349 69.197 68.868 -0.033 0.000 0.959 26 T HN 0.033 nan 8.240 nan 0.000 0.525 27 V N 2.974 122.761 119.914 -0.211 0.000 2.405 27 V HA 0.297 4.418 4.120 0.001 0.000 0.253 27 V C -1.840 173.933 176.094 -0.534 0.000 0.963 27 V CA -1.566 60.466 62.300 -0.447 0.000 1.003 27 V CB 1.187 32.730 31.823 -0.467 0.000 1.251 27 V HN 0.133 nan 8.190 nan 0.000 0.520 28 P HA -0.133 nan 4.420 nan 0.000 0.225 28 P C 0.989 178.233 177.300 -0.093 0.000 1.148 28 P CA 1.181 64.199 63.100 -0.136 0.000 0.779 28 P CB -0.034 31.666 31.700 -0.000 0.000 0.780 29 Y N -1.968 118.349 120.300 0.029 0.000 2.457 29 Y HA 0.432 4.982 4.550 0.001 0.000 0.263 29 Y C 1.016 176.948 175.900 0.054 0.000 1.164 29 Y CA -1.101 57.024 58.100 0.042 0.000 1.274 29 Y CB -1.042 37.439 38.460 0.036 0.000 1.097 29 Y HN -0.188 nan 8.280 nan 0.000 0.523 30 Q N 2.992 122.631 119.800 -0.267 0.000 2.297 30 Q HA 0.359 4.699 4.340 0.001 0.000 0.267 30 Q C -0.394 175.678 176.000 0.120 0.000 1.006 30 Q CA -0.311 55.439 55.803 -0.088 0.000 0.896 30 Q CB 1.116 29.701 28.738 -0.255 0.000 1.186 30 Q HN 0.396 nan 8.270 nan 0.000 0.392 31 V N 1.057 121.093 119.914 0.204 0.000 2.919 31 V HA 0.854 4.974 4.120 0.001 0.000 0.316 31 V C -0.679 175.597 176.094 0.303 0.000 1.077 31 V CA -0.704 61.728 62.300 0.220 0.000 0.977 31 V CB 2.124 34.026 31.823 0.133 0.000 1.039 31 V HN 0.716 nan 8.190 nan 0.000 0.441 32 S N 2.804 118.578 115.700 0.124 0.000 2.454 32 S HA 0.716 5.187 4.470 0.001 0.000 0.306 32 S C -0.788 173.744 174.600 -0.113 0.000 1.100 32 S CA -0.751 57.423 58.200 -0.043 0.000 1.087 32 S CB 0.721 63.642 63.200 -0.464 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.371 126.430 121.223 -0.274 0.000 2.272 33 L HA 0.518 4.858 4.340 0.001 0.000 0.289 33 L C 0.575 177.153 176.870 -0.486 0.000 1.032 33 L CA -0.627 53.959 54.840 -0.423 0.000 0.810 33 L CB 1.120 42.765 42.059 -0.689 0.000 1.205 33 L HN 0.680 nan 8.230 nan 0.000 0.422 38 G N 0.706 109.311 108.800 -0.325 0.000 2.284 38 G HA2 -0.114 3.847 3.960 0.001 0.000 0.216 38 G HA3 -0.114 3.847 3.960 0.001 0.000 0.216 38 G C -0.235 174.657 174.900 -0.012 0.000 1.009 38 G CA 0.646 45.665 45.100 -0.136 0.000 0.625 38 G HN 1.823 nan 8.290 nan 0.000 0.501 39 Y N -1.698 118.593 120.300 -0.016 0.000 2.656 39 Y HA 0.744 5.294 4.550 0.001 0.000 0.334 39 Y C -0.382 175.547 175.900 0.049 0.000 1.179 39 Y CA -1.577 56.523 58.100 0.001 0.000 1.050 39 Y CB 0.208 38.674 38.460 0.010 0.000 1.308 39 Y HN 0.405 nan 8.280 nan 0.000 0.456 40 H N 2.334 121.392 119.070 -0.019 0.000 2.899 40 H HA 0.267 4.824 4.556 0.001 0.000 0.303 40 H C -0.189 175.180 175.328 0.068 0.000 1.042 40 H CA -0.065 55.902 56.048 -0.136 0.000 1.479 40 H CB 0.391 29.992 29.762 -0.268 0.000 1.493 40 H HN 0.677 nan 8.280 nan 0.000 0.534 41 F N 1.391 120.971 119.950 -0.617 0.000 2.817 41 F HA 0.453 4.981 4.527 0.001 0.000 0.333 41 F C -0.663 174.924 175.800 -0.355 0.000 1.085 41 F CA -0.733 57.062 58.000 -0.340 0.000 1.170 41 F CB -0.053 38.871 39.000 -0.126 0.000 1.066 41 F HN 0.456 nan 8.300 nan 0.000 0.564 42 c N 0.480 118.331 118.600 -1.249 0.000 3.307 42 c HA 0.757 5.328 4.570 0.001 0.000 0.333 42 c C 0.586 174.485 174.090 -0.318 0.000 1.291 42 c CA -0.560 55.383 56.329 -0.642 0.000 1.273 42 c CB 1.151 43.310 42.510 -0.586 0.000 1.580 42 c HN 0.699 nan 8.230 nan 0.000 0.481 43 G N -0.081 108.731 108.800 0.020 0.000 2.753 43 G HA2 0.882 4.842 3.960 0.001 0.000 0.285 43 G HA3 0.882 4.842 3.960 0.001 0.000 0.285 43 G C -0.260 174.684 174.900 0.074 0.000 1.344 43 G CA 0.115 45.331 45.100 0.194 0.000 1.050 43 G HN 1.518 nan 8.290 nan 0.000 0.532 44 G N -1.948 106.929 108.800 0.129 0.000 2.430 44 G HA2 0.504 4.464 3.960 0.001 0.000 0.300 44 G HA3 0.504 4.464 3.960 0.001 0.000 0.300 44 G C -1.439 173.555 174.900 0.158 0.000 1.330 44 G CA -0.261 44.904 45.100 0.109 0.000 0.813 44 G HN 0.912 nan 8.290 nan 0.000 0.487 45 S N -0.589 115.209 115.700 0.163 0.000 2.532 45 S HA 0.550 5.020 4.470 0.001 0.000 0.299 45 S C -0.696 174.016 174.600 0.186 0.000 1.105 45 S CA -0.480 57.849 58.200 0.216 0.000 1.018 45 S CB 1.666 64.975 63.200 0.182 0.000 1.021 45 S HN 0.809 nan 8.310 nan 0.000 0.483 46 L N 3.906 125.255 121.223 0.210 0.000 2.360 46 L HA 0.381 4.722 4.340 0.001 0.000 0.276 46 L C 0.289 177.246 176.870 0.146 0.000 1.121 46 L CA 0.327 55.268 54.840 0.168 0.000 0.845 46 L CB 0.205 42.360 42.059 0.160 0.000 1.143 46 L HN 0.669 nan 8.230 nan 0.000 0.452 47 I N 3.650 124.305 120.570 0.141 0.000 3.081 47 I HA 0.171 4.342 4.170 0.001 0.000 0.274 47 I C 0.382 176.558 176.117 0.097 0.000 1.178 47 I CA 0.513 61.874 61.300 0.101 0.000 1.460 47 I CB -0.533 37.527 38.000 0.101 0.000 1.137 47 I HN 0.933 nan 8.210 nan 0.000 0.443 48 N N -2.293 116.492 118.700 0.142 0.000 3.364 48 N HA 0.044 4.785 4.740 0.001 0.000 0.294 48 N C 0.425 176.014 175.510 0.131 0.000 1.562 48 N CA 0.159 53.285 53.050 0.126 0.000 0.862 48 N CB 0.034 38.594 38.487 0.122 0.000 1.691 48 N HN -0.191 nan 8.380 nan 0.000 0.572 49 S N -1.701 114.063 115.700 0.106 0.000 2.515 49 S HA -0.055 4.416 4.470 0.001 0.000 0.231 49 S C 0.614 175.247 174.600 0.055 0.000 0.987 49 S CA 0.878 59.122 58.200 0.073 0.000 0.936 49 S CB -0.531 62.700 63.200 0.052 0.000 0.766 49 S HN 0.624 nan 8.310 nan 0.000 0.528 50 Q N -1.152 118.699 119.800 0.085 0.000 2.164 50 Q HA 0.320 4.661 4.340 0.001 0.000 0.226 50 Q C -1.226 174.616 176.000 -0.263 0.000 0.813 50 Q CA -0.250 55.508 55.803 -0.075 0.000 0.978 50 Q CB 0.647 29.335 28.738 -0.083 0.000 1.149 50 Q HN 0.603 nan 8.270 nan 0.000 0.489 51 W N 0.135 121.442 121.300 0.012 0.000 3.022 51 W HA 0.583 5.243 4.660 0.000 0.000 0.335 51 W C -0.963 175.571 176.519 0.024 0.000 1.133 51 W CA -0.663 56.687 57.345 0.009 0.000 1.219 51 W CB 1.506 30.960 29.460 -0.010 0.000 1.409 51 W HN -0.351 nan 8.180 nan 0.000 0.507 52 V N 3.210 123.304 119.914 0.299 0.000 2.680 52 V HA 0.614 4.734 4.120 0.001 0.000 0.309 52 V C -0.938 175.286 176.094 0.216 0.000 1.052 52 V CA -1.155 61.266 62.300 0.202 0.000 0.908 52 V CB 1.961 33.859 31.823 0.124 0.000 1.001 52 V HN 0.332 nan 8.190 nan 0.000 0.431 53 V N 3.735 123.748 119.914 0.164 0.000 2.581 53 V HA 0.905 5.026 4.120 0.001 0.000 0.303 53 V C -0.130 176.030 176.094 0.110 0.000 1.041 53 V CA 0.432 62.818 62.300 0.145 0.000 0.907 53 V CB 2.037 33.937 31.823 0.128 0.000 0.994 53 V HN 1.045 nan 8.190 nan 0.000 0.442 54 S N 4.116 119.868 115.700 0.086 0.000 2.880 54 S HA 0.890 5.360 4.470 0.001 0.000 0.308 54 S C -0.511 174.076 174.600 -0.021 0.000 1.195 54 S CA -0.022 58.197 58.200 0.032 0.000 0.866 54 S CB 1.574 64.780 63.200 0.010 0.000 1.254 54 S HN 1.599 nan 8.310 nan 0.000 0.571 55 A N 0.451 123.204 122.820 -0.112 0.000 2.293 55 A HA 0.775 5.096 4.320 0.001 0.000 0.302 55 A C 1.098 178.519 177.584 -0.272 0.000 1.119 55 A CA 0.129 52.045 52.037 -0.201 0.000 0.823 55 A CB 0.489 19.287 19.000 -0.337 0.000 1.097 55 A HN 1.356 nan 8.150 nan 0.000 0.491 56 A N 0.684 123.287 122.820 -0.362 0.000 2.014 56 A HA -0.095 4.226 4.320 0.001 0.000 0.218 56 A C 1.688 179.010 177.584 -0.437 0.000 1.163 56 A CA 1.540 53.258 52.037 -0.532 0.000 0.652 56 A CB -0.966 17.314 19.000 -1.200 0.000 0.808 56 A HN 1.069 nan 8.150 nan 0.000 0.449 57 H N -2.020 116.893 119.070 -0.261 0.000 2.568 57 H HA -0.038 4.519 4.556 0.001 0.000 0.281 57 H C 1.170 176.560 175.328 0.102 0.000 1.028 57 H CA 1.246 57.321 56.048 0.044 0.000 1.199 57 H CB -0.580 29.270 29.762 0.146 0.000 1.352 57 H HN 0.399 nan 8.280 nan 0.000 0.605 58 c N 0.780 119.277 118.600 -0.172 0.000 2.697 58 c HA 0.103 4.673 4.570 0.001 0.000 0.267 58 c C 0.898 175.082 174.090 0.157 0.000 1.278 58 c CA -0.702 55.657 56.329 0.050 0.000 1.708 58 c CB -1.947 40.531 42.510 -0.053 0.000 1.860 58 c HN 0.593 nan 8.230 nan 0.000 0.589 59 Y N 3.272 123.573 120.300 0.002 0.000 2.597 59 Y HA 0.320 4.870 4.550 0.001 0.000 0.336 59 Y C 0.314 176.201 175.900 -0.023 0.000 1.216 59 Y CA 0.937 59.041 58.100 0.007 0.000 1.463 59 Y CB 0.199 38.649 38.460 -0.017 0.000 1.303 59 Y HN 0.330 nan 8.280 nan 0.000 0.576 60 K N 3.162 122.936 120.400 -1.043 0.000 2.625 60 K HA 0.346 4.666 4.320 0.001 0.000 0.284 60 K C -1.607 174.506 176.600 -0.812 0.000 0.984 60 K CA -0.710 55.025 56.287 -0.919 0.000 0.865 60 K CB 1.459 33.564 32.500 -0.658 0.000 1.468 60 K HN 0.617 nan 8.250 nan 0.000 0.407 61 S N -0.106 115.276 115.700 -0.531 0.000 2.584 61 S HA 0.501 4.971 4.470 0.001 0.000 0.273 61 S C 0.299 174.761 174.600 -0.230 0.000 1.311 61 S CA 0.841 58.873 58.200 -0.280 0.000 1.034 61 S CB 1.045 64.152 63.200 -0.155 0.000 0.939 61 S HN 1.000 nan 8.310 nan 0.000 0.513 62 G N 2.260 110.968 108.800 -0.154 0.000 2.256 62 G HA2 -0.217 3.744 3.960 0.001 0.000 0.272 62 G HA3 -0.217 3.744 3.960 0.001 0.000 0.272 62 G C -0.172 174.645 174.900 -0.137 0.000 1.076 62 G CA -0.297 44.723 45.100 -0.133 0.000 0.882 62 G HN 0.607 nan 8.290 nan 0.000 0.497 63 I N 0.023 120.528 120.570 -0.108 0.000 2.472 63 I HA 0.416 4.587 4.170 0.001 0.000 0.290 63 I C 0.797 176.883 176.117 -0.051 0.000 1.016 63 I CA -0.282 60.989 61.300 -0.048 0.000 1.348 63 I CB 1.513 39.524 38.000 0.019 0.000 1.417 63 I HN 0.430 nan 8.210 nan 0.000 0.521 64 Q N 5.311 125.078 119.800 -0.055 0.000 3.067 64 Q HA 0.684 5.025 4.340 0.001 0.000 0.200 64 Q C -1.071 174.888 176.000 -0.069 0.000 1.068 64 Q CA -0.853 54.905 55.803 -0.075 0.000 0.800 64 Q CB 1.566 30.226 28.738 -0.131 0.000 2.832 64 Q HN 0.526 nan 8.270 nan 0.000 0.405 65 R N 0.470 120.986 120.500 0.026 0.000 3.321 65 R HA 0.301 4.641 4.340 0.001 0.000 0.285 65 R C -1.469 174.914 176.300 0.139 0.000 1.149 65 R CA -0.144 56.038 56.100 0.137 0.000 1.191 65 R CB 0.403 30.718 30.300 0.024 0.000 1.276 65 R HN 0.458 nan 8.270 nan 0.000 0.429 70 E N 0.368 120.658 120.200 0.151 0.000 2.313 70 E HA 0.422 4.772 4.350 0.001 0.000 0.272 70 E C 0.017 176.786 176.600 0.282 0.000 1.038 70 E CA -0.230 56.287 56.400 0.194 0.000 0.863 70 E CB 2.615 32.412 29.700 0.161 0.000 1.060 70 E HN 0.195 nan 8.360 nan 0.000 0.402 71 D N 0.639 121.184 120.400 0.241 0.000 3.106 71 D HA -0.056 4.584 4.640 0.001 0.000 0.216 71 D C -0.155 176.347 176.300 0.336 0.000 1.540 71 D CA -0.128 54.025 54.000 0.255 0.000 1.389 71 D CB 0.274 41.142 40.800 0.114 0.000 1.080 71 D HN 0.234 nan 8.370 nan 0.000 0.270 72 N N 1.491 120.302 118.700 0.185 0.000 2.401 72 N HA 0.063 4.803 4.740 0.001 0.000 0.255 72 N C 1.204 176.754 175.510 0.067 0.000 1.110 72 N CA -0.077 53.064 53.050 0.151 0.000 0.949 72 N CB 0.564 39.115 38.487 0.107 0.000 1.110 72 N HN 0.455 nan 8.380 nan 0.000 0.490 73 I N 0.206 120.746 120.570 -0.051 0.000 3.334 73 I HA 0.025 4.196 4.170 0.001 0.000 0.282 73 I C 0.137 176.202 176.117 -0.086 0.000 1.313 73 I CA 0.588 61.767 61.300 -0.202 0.000 1.396 73 I CB -0.094 37.556 38.000 -0.583 0.000 1.054 73 I HN 0.191 nan 8.210 nan 0.000 0.495 74 N N 0.898 119.590 118.700 -0.014 0.000 2.205 74 N HA 0.261 5.002 4.740 0.001 0.000 0.201 74 N C -0.346 175.188 175.510 0.040 0.000 1.128 74 N CA 0.267 53.326 53.050 0.015 0.000 0.867 74 N CB 1.673 40.179 38.487 0.031 0.000 0.996 74 N HN 0.193 nan 8.380 nan 0.000 0.503 75 V N 0.864 120.808 119.914 0.050 0.000 2.760 75 V HA 0.337 4.457 4.120 0.001 0.000 0.309 75 V C -0.237 175.896 176.094 0.065 0.000 1.077 75 V CA -0.878 61.455 62.300 0.055 0.000 0.910 75 V CB 2.868 34.722 31.823 0.051 0.000 1.008 75 V HN -0.312 nan 8.190 nan 0.000 0.424 76 V N 3.928 123.878 119.914 0.059 0.000 2.368 76 V HA 0.276 4.396 4.120 0.001 0.000 0.266 76 V C 0.887 176.990 176.094 0.015 0.000 1.045 76 V CA 0.064 62.390 62.300 0.042 0.000 0.899 76 V CB 0.858 32.700 31.823 0.033 0.000 1.006 76 V HN 1.026 nan 8.190 nan 0.000 0.470 77 E N 3.500 123.705 120.200 0.009 0.000 2.460 77 E HA 0.261 4.611 4.350 0.001 0.000 0.200 77 E C 1.598 178.189 176.600 -0.014 0.000 1.011 77 E CA 0.654 57.057 56.400 0.005 0.000 0.912 77 E CB 0.741 30.453 29.700 0.020 0.000 0.953 77 E HN 1.023 nan 8.360 nan 0.000 0.494 78 G N 1.663 110.439 108.800 -0.039 0.000 2.211 78 G HA2 -0.223 3.738 3.960 0.001 0.000 0.201 78 G HA3 -0.223 3.738 3.960 0.001 0.000 0.201 78 G C 0.557 175.419 174.900 -0.063 0.000 0.997 78 G CA 0.009 45.077 45.100 -0.054 0.000 0.652 78 G HN 0.239 nan 8.290 nan 0.000 0.500 79 N N 0.340 119.006 118.700 -0.057 0.000 2.187 79 N HA 0.312 5.052 4.740 0.001 0.000 0.212 79 N C 0.092 175.554 175.510 -0.080 0.000 1.152 79 N CA -0.194 52.824 53.050 -0.055 0.000 0.872 79 N CB 0.565 39.038 38.487 -0.023 0.000 1.025 79 N HN 0.452 nan 8.380 nan 0.000 0.514 80 E N 0.960 121.073 120.200 -0.145 0.000 2.373 80 E HA 0.192 4.542 4.350 0.001 0.000 0.263 80 E C -0.408 176.019 176.600 -0.289 0.000 1.073 80 E CA 0.258 56.532 56.400 -0.211 0.000 0.894 80 E CB 0.775 30.235 29.700 -0.400 0.000 1.008 80 E HN 0.107 nan 8.360 nan 0.000 0.420 81 Q N 1.369 121.070 119.800 -0.165 0.000 2.321 81 Q HA 0.415 4.755 4.340 0.001 0.000 0.270 81 Q C -1.308 174.750 176.000 0.096 0.000 1.032 81 Q CA -0.633 55.104 55.803 -0.110 0.000 0.784 81 Q CB 1.340 30.064 28.738 -0.024 0.000 1.264 81 Q HN 0.359 nan 8.270 nan 0.000 0.448 82 F N 3.339 123.276 119.950 -0.021 0.000 2.347 82 F HA 0.526 5.053 4.527 0.001 0.000 0.366 82 F C -0.229 175.553 175.800 -0.030 0.000 1.107 82 F CA -1.157 56.825 58.000 -0.029 0.000 1.058 82 F CB 0.590 39.571 39.000 -0.031 0.000 1.236 82 F HN 0.341 nan 8.300 nan 0.000 0.456 83 I N 2.546 123.202 120.570 0.144 0.000 2.498 83 I HA 0.322 4.492 4.170 0.001 0.000 0.290 83 I C 0.096 176.221 176.117 0.014 0.000 1.032 83 I CA -0.732 60.601 61.300 0.055 0.000 1.073 83 I CB 2.184 40.199 38.000 0.025 0.000 1.251 83 I HN 0.501 nan 8.210 nan 0.000 0.426 84 S N 4.542 120.237 115.700 -0.008 0.000 2.632 84 S HA 0.712 5.183 4.470 0.001 0.000 0.267 84 S C 0.055 174.624 174.600 -0.053 0.000 1.276 84 S CA -0.799 57.381 58.200 -0.033 0.000 0.998 84 S CB 1.613 64.790 63.200 -0.037 0.000 0.953 84 S HN 0.699 nan 8.310 nan 0.000 0.547 85 A N 1.223 124.009 122.820 -0.058 0.000 2.320 85 A HA 0.536 4.856 4.320 0.001 0.000 0.287 85 A C 1.110 178.647 177.584 -0.078 0.000 1.181 85 A CA -0.237 51.756 52.037 -0.073 0.000 0.831 85 A CB 0.160 19.132 19.000 -0.048 0.000 1.102 85 A HN 1.256 nan 8.150 nan 0.000 0.513 86 S N 1.504 117.137 115.700 -0.112 0.000 2.492 86 S HA 0.235 4.706 4.470 0.001 0.000 0.218 86 S C 0.481 175.040 174.600 -0.068 0.000 1.016 86 S CA 0.351 58.497 58.200 -0.090 0.000 0.916 86 S CB 0.000 63.136 63.200 -0.107 0.000 0.791 86 S HN 0.706 nan 8.310 nan 0.000 0.513 87 K N 0.586 120.936 120.400 -0.082 0.000 2.550 87 K HA 0.515 4.836 4.320 0.001 0.000 0.252 87 K C -1.780 174.843 176.600 0.038 0.000 0.943 87 K CA -0.238 56.041 56.287 -0.013 0.000 0.806 87 K CB 2.087 34.567 32.500 -0.033 0.000 1.289 87 K HN 0.088 nan 8.250 nan 0.000 0.435 88 S N 3.195 118.971 115.700 0.127 0.000 2.482 88 S HA 0.591 5.062 4.470 0.001 0.000 0.303 88 S C -0.876 173.852 174.600 0.213 0.000 1.091 88 S CA -0.630 57.694 58.200 0.207 0.000 1.057 88 S CB 0.783 64.173 63.200 0.317 0.000 1.031 88 S HN 0.445 nan 8.310 nan 0.000 0.485 89 I N 3.009 123.722 120.570 0.239 0.000 2.448 89 I HA 0.296 4.466 4.170 0.001 0.000 0.281 89 I C -0.480 175.787 176.117 0.250 0.000 1.027 89 I CA -0.430 61.006 61.300 0.226 0.000 1.111 89 I CB 1.574 39.723 38.000 0.249 0.000 1.236 89 I HN 0.282 nan 8.210 nan 0.000 0.452 90 V N 5.209 125.196 119.914 0.121 0.000 2.649 90 V HA 0.093 4.213 4.120 0.001 0.000 0.292 90 V C 0.741 176.884 176.094 0.083 0.000 1.055 90 V CA -0.483 61.845 62.300 0.048 0.000 1.023 90 V CB 0.853 32.611 31.823 -0.109 0.000 0.992 90 V HN 0.613 nan 8.190 nan 0.000 0.480 91 H N 7.663 126.665 119.070 -0.113 0.000 3.034 91 H HA 0.019 4.576 4.556 0.001 0.000 0.324 91 H C -1.507 173.722 175.328 -0.163 0.000 1.015 91 H CA -0.961 54.845 56.048 -0.403 0.000 1.429 91 H CB 1.623 31.009 29.762 -0.627 0.000 1.429 91 H HN 0.413 nan 8.280 nan 0.000 0.585 92 P HA -0.100 nan 4.420 nan 0.000 0.218 92 P C 0.765 178.062 177.300 -0.005 0.000 1.148 92 P CA 1.027 64.025 63.100 -0.170 0.000 0.822 92 P CB 0.279 31.868 31.700 -0.185 0.000 0.784 93 S N -1.887 113.899 115.700 0.144 0.000 2.614 93 S HA 0.061 4.532 4.470 0.001 0.000 0.230 93 S C 0.293 175.001 174.600 0.181 0.000 0.952 93 S CA -0.616 57.693 58.200 0.181 0.000 0.949 93 S CB -1.142 62.172 63.200 0.191 0.000 0.786 93 S HN 0.212 nan 8.310 nan 0.000 0.478 94 Y N 3.316 123.660 120.300 0.073 0.000 2.620 94 Y HA 0.160 4.710 4.550 0.001 0.000 0.330 94 Y C 0.205 176.096 175.900 -0.017 0.000 1.186 94 Y CA -0.065 58.036 58.100 0.001 0.000 1.467 94 Y CB 0.312 38.769 38.460 -0.005 0.000 1.262 94 Y HN 0.048 nan 8.280 nan 0.000 0.550 95 N N 3.848 122.199 118.700 -0.580 0.000 2.476 95 N HA 0.054 4.794 4.740 0.001 0.000 0.257 95 N C 0.128 175.104 175.510 -0.891 0.000 0.970 95 N CA 0.153 52.863 53.050 -0.567 0.000 0.938 95 N CB 1.479 39.787 38.487 -0.298 0.000 1.144 95 N HN 0.830 nan 8.380 nan 0.000 0.500 96 S N 2.665 117.859 115.700 -0.842 0.000 2.489 96 S HA 0.013 4.484 4.470 0.001 0.000 0.228 96 S C 1.225 175.639 174.600 -0.310 0.000 0.995 96 S CA 0.259 58.110 58.200 -0.582 0.000 0.934 96 S CB 0.084 63.156 63.200 -0.213 0.000 0.771 96 S HN 0.522 nan 8.310 nan 0.000 0.522 97 N N 1.900 120.428 118.700 -0.287 0.000 2.216 97 N HA -0.057 4.683 4.740 0.001 0.000 0.183 97 N C 1.717 177.054 175.510 -0.288 0.000 1.017 97 N CA 1.976 54.886 53.050 -0.232 0.000 0.861 97 N CB -0.216 38.160 38.487 -0.184 0.000 0.986 97 N HN 0.802 nan 8.380 nan 0.000 0.428 98 T N -2.131 112.237 114.554 -0.311 0.000 3.010 98 T HA 0.179 4.529 4.350 0.001 0.000 0.257 98 T C 0.721 175.175 174.700 -0.410 0.000 1.020 98 T CA -0.228 61.661 62.100 -0.352 0.000 0.938 98 T CB 0.388 69.116 68.868 -0.234 0.000 1.049 98 T HN -0.060 nan 8.240 nan 0.000 0.522 99 L N 1.627 122.645 121.223 -0.341 0.000 4.001 99 L HA -0.150 4.190 4.340 0.001 0.000 0.413 99 L C 0.273 177.142 176.870 -0.003 0.000 1.185 99 L CA 0.163 54.913 54.840 -0.150 0.000 0.963 99 L CB -2.913 38.986 42.059 -0.266 0.000 1.976 99 L HN 0.682 nan 8.230 nan 0.000 0.939 100 N N 0.950 119.604 118.700 -0.077 0.000 2.520 100 N HA 0.153 4.893 4.740 0.001 0.000 0.273 100 N C 0.466 176.016 175.510 0.066 0.000 1.155 100 N CA 0.313 53.366 53.050 0.006 0.000 0.967 100 N CB 0.222 38.686 38.487 -0.039 0.000 1.092 100 N HN 0.427 nan 8.380 nan 0.000 0.457 101 N N 1.426 120.172 118.700 0.078 0.000 2.727 101 N HA -0.203 4.538 4.740 0.001 0.000 0.251 101 N C -1.524 173.992 175.510 0.011 0.000 1.040 101 N CA 0.310 53.329 53.050 -0.050 0.000 0.712 101 N CB -0.753 37.627 38.487 -0.178 0.000 0.912 101 N HN 0.586 nan 8.380 nan 0.000 0.545 102 D N 1.186 121.624 120.400 0.065 0.000 2.619 102 D HA 0.384 5.024 4.640 0.001 0.000 0.224 102 D C -0.435 175.782 176.300 -0.138 0.000 1.133 102 D CA 0.057 54.094 54.000 0.062 0.000 1.017 102 D CB 0.041 40.988 40.800 0.245 0.000 1.077 102 D HN 0.500 nan 8.370 nan 0.000 0.503 103 I N 1.738 122.153 120.570 -0.258 0.000 2.752 103 I HA 0.409 4.580 4.170 0.001 0.000 0.295 103 I C -1.833 174.238 176.117 -0.078 0.000 1.219 103 I CA -0.885 60.298 61.300 -0.195 0.000 1.030 103 I CB 1.826 39.611 38.000 -0.359 0.000 1.259 103 I HN 0.117 nan 8.210 nan 0.000 0.423 104 M N 7.418 127.048 119.600 0.050 0.000 2.531 104 M HA 0.563 5.043 4.480 0.001 0.000 0.286 104 M C -2.234 174.211 176.300 0.242 0.000 1.232 104 M CA -0.657 54.745 55.300 0.170 0.000 0.877 104 M CB 2.409 35.056 32.600 0.078 0.000 1.726 104 M HN 0.530 nan 8.290 nan 0.000 0.463 105 L N 4.205 125.610 121.223 0.304 0.000 2.334 105 L HA 0.629 4.970 4.340 0.001 0.000 0.276 105 L C -1.021 176.057 176.870 0.347 0.000 1.014 105 L CA -0.989 54.034 54.840 0.305 0.000 0.815 105 L CB 2.003 44.194 42.059 0.219 0.000 1.268 105 L HN 0.575 nan 8.230 nan 0.000 0.428 106 I N 2.879 123.651 120.570 0.337 0.000 2.447 106 I HA 0.350 4.520 4.170 0.001 0.000 0.287 106 I C -0.214 175.855 176.117 -0.079 0.000 1.023 106 I CA -0.610 60.776 61.300 0.142 0.000 1.083 106 I CB 1.628 39.673 38.000 0.075 0.000 1.245 106 I HN 0.574 nan 8.210 nan 0.000 0.434 107 K N 5.449 125.580 120.400 -0.449 0.000 2.156 107 K HA 0.563 4.883 4.320 0.001 0.000 0.271 107 K C -1.155 175.139 176.600 -0.510 0.000 0.995 107 K CA -0.703 54.954 56.287 -1.051 0.000 0.890 107 K CB 1.279 32.982 32.500 -1.329 0.000 1.073 107 K HN 0.284 nan 8.250 nan 0.000 0.454 108 L N 4.294 125.236 121.223 -0.467 0.000 2.350 108 L HA 0.212 4.552 4.340 0.001 0.000 0.275 108 L C 1.535 178.278 176.870 -0.212 0.000 1.099 108 L CA 0.335 55.029 54.840 -0.243 0.000 0.808 108 L CB 1.175 43.136 42.059 -0.164 0.000 1.149 108 L HN 0.728 nan 8.230 nan 0.000 0.442 109 K N 0.412 120.731 120.400 -0.135 0.000 2.152 109 K HA -0.037 4.283 4.320 0.001 0.000 0.206 109 K C -0.032 176.521 176.600 -0.080 0.000 1.048 109 K CA 0.942 57.169 56.287 -0.099 0.000 0.933 109 K CB 0.272 32.733 32.500 -0.066 0.000 0.721 109 K HN 0.663 nan 8.250 nan 0.000 0.447 110 S N -1.126 114.532 115.700 -0.070 0.000 2.569 110 S HA 0.528 4.998 4.470 0.001 0.000 0.280 110 S C -1.260 173.311 174.600 -0.048 0.000 1.111 110 S CA -0.930 57.242 58.200 -0.047 0.000 0.887 110 S CB 1.968 65.151 63.200 -0.027 0.000 1.095 110 S HN 0.313 nan 8.310 nan 0.000 0.476 111 A N 1.510 124.311 122.820 -0.032 0.000 2.425 111 A HA 0.691 5.012 4.320 0.001 0.000 0.249 111 A C 0.461 178.042 177.584 -0.005 0.000 1.084 111 A CA -0.253 51.773 52.037 -0.018 0.000 0.781 111 A CB -0.112 18.887 19.000 -0.001 0.000 1.019 111 A HN 1.065 nan 8.150 nan 0.000 0.490 112 A N 1.963 124.786 122.820 0.005 0.000 2.371 112 A HA 0.514 4.834 4.320 0.001 0.000 0.257 112 A C 0.664 178.258 177.584 0.016 0.000 1.089 112 A CA -0.206 51.839 52.037 0.014 0.000 0.794 112 A CB -0.021 18.996 19.000 0.028 0.000 1.029 112 A HN 0.917 nan 8.150 nan 0.000 0.488 113 S N 1.785 117.491 115.700 0.010 0.000 2.429 113 S HA 0.282 4.752 4.470 0.001 0.000 0.292 113 S C 0.019 174.629 174.600 0.016 0.000 1.183 113 S CA -0.019 58.186 58.200 0.009 0.000 1.088 113 S CB -0.600 62.600 63.200 -0.001 0.000 1.018 113 S HN 0.474 nan 8.310 nan 0.000 0.511 114 L N 4.577 125.813 121.223 0.021 0.000 2.350 114 L HA 0.508 4.848 4.340 0.001 0.000 0.275 114 L C 0.399 177.282 176.870 0.022 0.000 1.099 114 L CA -0.488 54.369 54.840 0.028 0.000 0.808 114 L CB 0.589 42.669 42.059 0.036 0.000 1.149 114 L HN 0.710 nan 8.230 nan 0.000 0.442 115 N N -1.185 117.529 118.700 0.023 0.000 3.378 115 N HA 0.163 4.904 4.740 0.001 0.000 0.294 115 N C 0.036 175.559 175.510 0.021 0.000 1.544 115 N CA -0.514 52.546 53.050 0.017 0.000 0.872 115 N CB 0.464 38.956 38.487 0.008 0.000 1.670 115 N HN 0.222 nan 8.380 nan 0.000 0.551 116 S N -0.587 115.123 115.700 0.016 0.000 2.420 116 S HA -0.133 4.337 4.470 0.001 0.000 0.237 116 S C 1.113 175.723 174.600 0.017 0.000 1.023 116 S CA 1.197 59.407 58.200 0.017 0.000 0.991 116 S CB -0.464 62.743 63.200 0.011 0.000 0.792 116 S HN 0.505 nan 8.310 nan 0.000 0.488 117 R N -0.031 120.477 120.500 0.012 0.000 2.397 117 R HA 0.290 4.631 4.340 0.001 0.000 0.241 117 R C -0.743 175.564 176.300 0.012 0.000 0.914 117 R CA 0.164 56.267 56.100 0.006 0.000 1.071 117 R CB 0.760 31.061 30.300 0.002 0.000 1.116 117 R HN 0.155 nan 8.270 nan 0.000 0.524 118 V N 1.312 121.242 119.914 0.026 0.000 2.462 118 V HA 0.572 4.693 4.120 0.001 0.000 0.288 118 V C -0.778 175.352 176.094 0.059 0.000 1.020 118 V CA -0.728 61.596 62.300 0.040 0.000 0.857 118 V CB 1.441 33.284 31.823 0.033 0.000 1.013 118 V HN 0.213 nan 8.190 nan 0.000 0.431 119 A N 3.498 126.371 122.820 0.088 0.000 2.515 119 A HA 0.964 5.284 4.320 0.001 0.000 0.296 119 A C -0.078 177.601 177.584 0.158 0.000 1.094 119 A CA -0.352 51.752 52.037 0.112 0.000 0.718 119 A CB 2.088 21.158 19.000 0.117 0.000 1.307 119 A HN 0.986 nan 8.150 nan 0.000 0.408 120 S N 0.138 115.911 115.700 0.121 0.000 2.610 120 S HA 0.695 5.165 4.470 0.001 0.000 0.273 120 S C -0.297 174.349 174.600 0.076 0.000 1.274 120 S CA -0.328 57.938 58.200 0.110 0.000 1.023 120 S CB 0.986 64.231 63.200 0.075 0.000 0.962 120 S HN 1.235 nan 8.310 nan 0.000 0.523 121 I N 1.865 122.440 120.570 0.009 0.000 2.562 121 I HA 0.551 4.721 4.170 0.001 0.000 0.301 121 I C 0.087 176.143 176.117 -0.102 0.000 1.003 121 I CA -0.241 60.958 61.300 -0.169 0.000 1.127 121 I CB 2.148 39.826 38.000 -0.537 0.000 1.304 121 I HN 0.963 nan 8.210 nan 0.000 0.446 122 S N 7.071 122.705 115.700 -0.110 0.000 2.586 122 S HA 0.603 5.073 4.470 0.001 0.000 0.274 122 S C -0.294 174.268 174.600 -0.062 0.000 1.281 122 S CA -0.738 57.424 58.200 -0.063 0.000 1.035 122 S CB 0.669 63.840 63.200 -0.049 0.000 0.962 122 S HN 0.608 nan 8.310 nan 0.000 0.512 123 L N 2.696 123.898 121.223 -0.034 0.000 2.375 123 L HA 0.446 4.786 4.340 0.001 0.000 0.271 123 L C -2.042 174.817 176.870 -0.017 0.000 1.107 123 L CA -2.322 52.509 54.840 -0.016 0.000 0.806 123 L CB 0.639 42.698 42.059 -0.001 0.000 1.146 123 L HN 0.533 nan 8.230 nan 0.000 0.447 124 P HA 0.110 nan 4.420 nan 0.000 0.271 124 P C -0.415 176.879 177.300 -0.009 0.000 1.218 124 P CA -0.364 62.726 63.100 -0.016 0.000 0.780 124 P CB 0.666 32.359 31.700 -0.011 0.000 0.901 128 c N 2.851 121.423 118.600 -0.047 0.000 2.604 128 c HA 0.790 5.360 4.570 0.001 0.000 0.396 128 c C 1.278 175.307 174.090 -0.102 0.000 1.282 128 c CA -0.272 56.012 56.329 -0.075 0.000 2.292 128 c CB -0.071 42.398 42.510 -0.068 0.000 2.633 128 c HN 0.919 nan 8.230 nan 0.000 0.620 129 A N 2.905 125.629 122.820 -0.160 0.000 2.340 129 A HA 0.566 4.886 4.320 0.001 0.000 0.268 129 A C 0.483 177.970 177.584 -0.163 0.000 1.100 129 A CA -0.124 51.811 52.037 -0.168 0.000 0.803 129 A CB 0.222 19.085 19.000 -0.227 0.000 1.043 129 A HN 0.934 nan 8.150 nan 0.000 0.488 133 G N -0.029 108.748 108.800 -0.037 0.000 2.225 133 G HA2 -0.106 3.854 3.960 0.001 0.000 0.254 133 G HA3 -0.106 3.854 3.960 0.001 0.000 0.254 133 G C 0.563 175.439 174.900 -0.040 0.000 0.988 133 G CA 0.842 45.923 45.100 -0.030 0.000 0.625 133 G HN 1.758 nan 8.290 nan 0.000 0.527 134 T N 2.572 117.090 114.554 -0.059 0.000 2.926 134 T HA 0.448 4.798 4.350 0.001 0.000 0.307 134 T C 0.242 174.903 174.700 -0.066 0.000 1.059 134 T CA 0.131 62.192 62.100 -0.065 0.000 1.122 134 T CB 1.355 70.168 68.868 -0.092 0.000 0.972 134 T HN 0.258 nan 8.240 nan 0.000 0.545 135 Q N 1.172 120.943 119.800 -0.049 0.000 2.267 135 Q HA 0.399 4.740 4.340 0.001 0.000 0.255 135 Q C -0.749 175.228 176.000 -0.038 0.000 0.923 135 Q CA -0.157 55.624 55.803 -0.035 0.000 0.925 135 Q CB 1.142 29.873 28.738 -0.013 0.000 1.195 135 Q HN 0.738 nan 8.270 nan 0.000 0.417 136 c N 1.976 120.553 118.600 -0.038 0.000 3.080 136 c HA 0.588 5.159 4.570 0.001 0.000 0.307 136 c C -0.471 173.615 174.090 -0.007 0.000 1.311 136 c CA -0.833 55.475 56.329 -0.036 0.000 1.533 136 c CB 1.762 44.228 42.510 -0.073 0.000 1.970 136 c HN 0.715 nan 8.230 nan 0.000 0.467 137 L N 2.438 123.665 121.223 0.007 0.000 2.325 137 L HA 0.673 5.013 4.340 0.001 0.000 0.281 137 L C -1.175 175.702 176.870 0.012 0.000 1.004 137 L CA -0.274 54.584 54.840 0.030 0.000 0.823 137 L CB 0.891 42.991 42.059 0.067 0.000 1.236 137 L HN 0.678 nan 8.230 nan 0.000 0.415 138 I N 3.101 123.664 120.570 -0.011 0.000 2.474 138 I HA 0.382 4.553 4.170 0.001 0.000 0.294 138 I C -0.184 175.902 176.117 -0.052 0.000 1.005 138 I CA -0.304 60.985 61.300 -0.017 0.000 1.113 138 I CB 2.128 40.117 38.000 -0.019 0.000 1.289 138 I HN 0.461 nan 8.210 nan 0.000 0.436 139 S N 2.807 118.476 115.700 -0.052 0.000 2.541 139 S HA 0.945 5.416 4.470 0.001 0.000 0.280 139 S C -0.546 173.943 174.600 -0.184 0.000 1.112 139 S CA -0.434 57.668 58.200 -0.163 0.000 0.925 139 S CB 1.988 65.087 63.200 -0.169 0.000 1.067 139 S HN 0.994 nan 8.310 nan 0.000 0.479 140 G N 2.047 110.648 108.800 -0.332 0.000 2.325 140 G HA2 0.330 4.291 3.960 0.001 0.000 0.297 140 G HA3 0.330 4.291 3.960 0.001 0.000 0.297 140 G C -2.039 172.644 174.900 -0.362 0.000 1.448 140 G CA -0.812 44.122 45.100 -0.276 0.000 0.838 140 G HN 0.530 nan 8.290 nan 0.000 0.579 141 W N 0.168 121.435 121.300 -0.056 0.000 2.376 141 W HA 0.497 5.157 4.660 0.001 0.000 0.322 141 W C 0.937 177.454 176.519 -0.004 0.000 1.160 141 W CA 0.915 58.202 57.345 -0.096 0.000 1.218 141 W CB 1.574 30.846 29.460 -0.313 0.000 1.205 141 W HN 1.789 nan 8.180 nan 0.000 0.559 142 G N 2.978 111.908 108.800 0.216 0.000 2.415 142 G HA2 -0.361 3.600 3.960 0.001 0.000 0.283 142 G HA3 -0.361 3.600 3.960 0.001 0.000 0.283 142 G C 0.547 175.530 174.900 0.139 0.000 1.014 142 G CA 0.098 45.304 45.100 0.178 0.000 1.323 142 G HN 0.619 nan 8.290 nan 0.000 0.502 143 N N -0.392 118.365 118.700 0.094 0.000 2.258 143 N HA 0.070 4.810 4.740 0.001 0.000 0.187 143 N C 1.845 177.403 175.510 0.081 0.000 1.012 143 N CA 2.257 55.357 53.050 0.084 0.000 0.870 143 N CB 0.001 38.528 38.487 0.067 0.000 0.977 143 N HN 0.812 nan 8.380 nan 0.000 0.434 144 T N -2.266 112.331 114.554 0.071 0.000 3.941 144 T HA -0.139 4.212 4.350 0.001 0.000 0.260 144 T C 0.556 175.272 174.700 0.028 0.000 0.664 144 T CA 0.511 62.642 62.100 0.051 0.000 1.205 144 T CB -1.137 67.759 68.868 0.046 0.000 0.739 144 T HN 0.190 nan 8.240 nan 0.000 0.375 145 K N 2.378 122.797 120.400 0.032 0.000 1.987 145 K HA -0.119 4.201 4.320 0.001 0.000 0.232 145 K C 1.497 178.095 176.600 -0.003 0.000 1.034 145 K CA 3.204 59.507 56.287 0.025 0.000 1.013 145 K CB -0.808 31.719 32.500 0.045 0.000 0.736 145 K HN 1.227 nan 8.250 nan 0.000 0.446 146 S N -2.370 113.324 115.700 -0.010 0.000 4.159 146 S HA -0.190 4.280 4.470 0.001 0.000 0.576 146 S C 0.089 174.770 174.600 0.135 0.000 1.865 146 S CA 0.279 58.424 58.200 -0.092 0.000 4.248 146 S CB -1.786 61.300 63.200 -0.190 0.000 0.202 146 S HN 0.385 nan 8.310 nan 0.000 0.455 147 S N 2.597 118.419 115.700 0.203 0.000 2.437 147 S HA 0.592 5.062 4.470 0.001 0.000 0.304 147 S C 0.862 175.553 174.600 0.152 0.000 1.167 147 S CA 0.377 58.737 58.200 0.268 0.000 1.106 147 S CB -0.055 63.261 63.200 0.193 0.000 1.099 147 S HN 1.151 nan 8.310 nan 0.000 0.524 148 G N 2.629 111.515 108.800 0.143 0.000 2.522 148 G HA2 0.113 4.073 3.960 0.001 0.000 0.177 148 G HA3 0.113 4.073 3.960 0.001 0.000 0.177 148 G C 0.876 175.822 174.900 0.076 0.000 1.298 148 G CA 0.405 45.560 45.100 0.092 0.000 0.670 148 G HN 0.614 nan 8.290 nan 0.000 0.664 149 T N -1.323 113.278 114.554 0.079 0.000 3.478 149 T HA 0.347 4.697 4.350 0.001 0.000 0.223 149 T C 1.859 176.582 174.700 0.039 0.000 0.958 149 T CA 1.235 63.366 62.100 0.051 0.000 1.324 149 T CB -0.029 68.871 68.868 0.054 0.000 1.262 149 T HN 0.339 nan 8.240 nan 0.000 0.379 150 S N -0.758 114.979 115.700 0.061 0.000 3.798 150 S HA 0.490 4.960 4.470 0.001 0.000 0.185 150 S C -1.038 173.710 174.600 0.246 0.000 0.882 150 S CA -0.572 57.647 58.200 0.031 0.000 1.488 150 S CB -0.176 63.021 63.200 -0.006 0.000 0.639 150 S HN 0.318 nan 8.310 nan 0.000 0.687 151 Y N 1.983 122.311 120.300 0.047 0.000 2.361 151 Y HA 0.453 5.003 4.550 0.001 0.000 0.332 151 Y C -1.666 174.286 175.900 0.088 0.000 1.101 151 Y CA -2.600 55.539 58.100 0.066 0.000 1.137 151 Y CB 0.863 39.358 38.460 0.057 0.000 1.207 151 Y HN 0.400 nan 8.280 nan 0.000 0.463 152 P HA -0.084 nan 4.420 nan 0.000 0.231 152 P C 0.244 177.654 177.300 0.182 0.000 1.158 152 P CA 1.321 64.477 63.100 0.093 0.000 0.763 152 P CB 0.465 32.166 31.700 0.002 0.000 0.805 153 D N -0.349 120.171 120.400 0.201 0.000 2.183 153 D HA -0.038 4.603 4.640 0.001 0.000 0.205 153 D C 1.141 177.652 176.300 0.351 0.000 0.962 153 D CA 0.628 54.758 54.000 0.216 0.000 0.849 153 D CB -0.634 40.271 40.800 0.174 0.000 0.978 153 D HN 0.163 nan 8.370 nan 0.000 0.488 154 V N -0.521 119.572 119.914 0.299 0.000 2.837 154 V HA 0.397 4.517 4.120 0.001 0.000 0.310 154 V C 0.110 176.223 176.094 0.032 0.000 1.059 154 V CA -1.356 61.073 62.300 0.215 0.000 1.004 154 V CB 1.470 33.357 31.823 0.106 0.000 1.045 154 V HN -0.076 nan 8.190 nan 0.000 0.465 155 L N 2.829 123.933 121.223 -0.200 0.000 2.416 155 L HA 0.503 4.843 4.340 0.001 0.000 0.272 155 L C 0.080 176.686 176.870 -0.441 0.000 1.161 155 L CA 0.583 54.984 54.840 -0.730 0.000 0.845 155 L CB 0.281 41.879 42.059 -0.768 0.000 1.119 155 L HN 0.829 nan 8.230 nan 0.000 0.464 156 K N 3.210 123.342 120.400 -0.446 0.000 2.221 156 K HA 0.669 4.989 4.320 0.001 0.000 0.243 156 K C -1.207 175.152 176.600 -0.401 0.000 0.968 156 K CA -0.197 55.891 56.287 -0.332 0.000 0.846 156 K CB 1.713 34.099 32.500 -0.190 0.000 1.141 156 K HN 0.617 nan 8.250 nan 0.000 0.434 157 c N 1.693 119.974 118.600 -0.531 0.000 2.712 157 c HA 0.693 5.263 4.570 0.001 0.000 0.308 157 c C -1.323 172.486 174.090 -0.467 0.000 1.201 157 c CA -0.892 55.078 56.329 -0.599 0.000 1.554 157 c CB 0.894 42.816 42.510 -0.981 0.000 2.117 157 c HN 0.796 nan 8.230 nan 0.000 0.480 158 L N 2.508 123.647 121.223 -0.139 0.000 2.455 158 L HA 0.585 4.926 4.340 0.001 0.000 0.264 158 L C -1.200 175.755 176.870 0.142 0.000 0.968 158 L CA -0.328 54.574 54.840 0.103 0.000 0.827 158 L CB 1.499 43.614 42.059 0.092 0.000 1.317 158 L HN 0.674 nan 8.230 nan 0.000 0.407 159 K N 4.032 124.573 120.400 0.234 0.000 2.240 159 K HA 0.814 5.135 4.320 0.001 0.000 0.271 159 K C -0.927 175.755 176.600 0.136 0.000 1.018 159 K CA -0.243 56.140 56.287 0.161 0.000 0.874 159 K CB 1.912 34.513 32.500 0.169 0.000 1.098 159 K HN 0.602 nan 8.250 nan 0.000 0.458 160 A N 3.933 126.759 122.820 0.009 0.000 2.515 160 A HA 0.677 4.997 4.320 0.001 0.000 0.298 160 A C -2.798 174.690 177.584 -0.160 0.000 1.059 160 A CA -1.820 50.120 52.037 -0.162 0.000 0.698 160 A CB 1.187 20.063 19.000 -0.207 0.000 1.289 160 A HN 0.426 nan 8.150 nan 0.000 0.404 161 P HA 0.415 nan 4.420 nan 0.000 0.284 161 P C -0.500 176.742 177.300 -0.097 0.000 1.253 161 P CA -0.103 62.919 63.100 -0.130 0.000 0.800 161 P CB 0.564 32.199 31.700 -0.109 0.000 0.961 162 I N 2.787 123.320 120.570 -0.061 0.000 2.648 162 I HA 0.024 4.194 4.170 0.001 0.000 0.284 162 I C 0.859 176.984 176.117 0.013 0.000 1.153 162 I CA -0.100 61.198 61.300 -0.003 0.000 1.426 162 I CB 0.089 38.018 38.000 -0.119 0.000 1.381 162 I HN 0.107 nan 8.210 nan 0.000 0.571 163 L N 4.816 126.087 121.223 0.079 0.000 2.431 163 L HA 0.295 4.635 4.340 0.001 0.000 0.260 163 L C 0.595 177.504 176.870 0.066 0.000 1.098 163 L CA -0.071 54.803 54.840 0.057 0.000 0.800 163 L CB 1.389 43.486 42.059 0.064 0.000 1.210 163 L HN 0.654 nan 8.230 nan 0.000 0.465 164 S N -0.368 115.359 115.700 0.046 0.000 2.565 164 S HA 0.002 4.473 4.470 0.001 0.000 0.276 164 S C 0.952 175.590 174.600 0.063 0.000 1.326 164 S CA -0.123 58.102 58.200 0.042 0.000 1.045 164 S CB 0.543 63.760 63.200 0.027 0.000 0.918 164 S HN 0.666 nan 8.310 nan 0.000 0.505 165 D N 3.795 124.233 120.400 0.064 0.000 2.126 165 D HA -0.174 4.466 4.640 0.001 0.000 0.190 165 D C 1.928 178.268 176.300 0.066 0.000 1.001 165 D CA 2.269 56.315 54.000 0.077 0.000 0.841 165 D CB -0.355 40.483 40.800 0.064 0.000 0.949 165 D HN 0.571 nan 8.370 nan 0.000 0.446 166 S N -0.893 114.835 115.700 0.047 0.000 2.378 166 S HA -0.234 4.237 4.470 0.001 0.000 0.229 166 S C 2.136 176.757 174.600 0.036 0.000 1.052 166 S CA 1.693 59.915 58.200 0.038 0.000 1.084 166 S CB -0.477 62.739 63.200 0.027 0.000 0.950 166 S HN 0.353 nan 8.310 nan 0.000 0.440 167 S N -0.120 115.600 115.700 0.034 0.000 2.382 167 S HA -0.143 4.327 4.470 0.001 0.000 0.228 167 S C 2.114 176.732 174.600 0.029 0.000 1.027 167 S CA 1.022 59.236 58.200 0.024 0.000 0.991 167 S CB -0.735 62.481 63.200 0.026 0.000 0.823 167 S HN 0.715 nan 8.310 nan 0.000 0.469 168 c N 1.974 120.613 118.600 0.065 0.000 2.413 168 c HA -0.071 4.500 4.570 0.001 0.000 0.277 168 c C 2.611 176.781 174.090 0.133 0.000 1.228 168 c CA 1.216 57.610 56.329 0.108 0.000 1.731 168 c CB -0.953 41.633 42.510 0.127 0.000 2.042 168 c HN 0.408 nan 8.230 nan 0.000 0.468 169 K N 1.306 121.772 120.400 0.109 0.000 2.097 169 K HA -0.080 4.240 4.320 0.001 0.000 0.205 169 K C 2.435 179.081 176.600 0.077 0.000 1.050 169 K CA 1.752 58.108 56.287 0.115 0.000 0.938 169 K CB -0.389 32.161 32.500 0.084 0.000 0.718 169 K HN 0.728 nan 8.250 nan 0.000 0.442 170 S N -0.069 115.651 115.700 0.033 0.000 2.402 170 S HA -0.048 4.423 4.470 0.001 0.000 0.229 170 S C 2.173 176.738 174.600 -0.058 0.000 1.021 170 S CA 0.941 59.140 58.200 -0.002 0.000 0.974 170 S CB -0.224 62.974 63.200 -0.003 0.000 0.800 170 S HN 0.221 nan 8.310 nan 0.000 0.484 171 A N 0.075 122.824 122.820 -0.120 0.000 1.969 171 A HA 0.185 4.506 4.320 0.001 0.000 0.218 171 A C 0.564 177.837 177.584 -0.520 0.000 1.169 171 A CA 0.731 52.547 52.037 -0.368 0.000 0.635 171 A CB -0.491 18.220 19.000 -0.483 0.000 0.810 171 A HN 0.684 nan 8.150 nan 0.000 0.445 172 Y N -0.615 119.716 120.300 0.053 0.000 2.511 172 Y HA 0.333 4.884 4.550 0.001 0.000 0.356 172 Y C -2.747 173.213 175.900 0.100 0.000 1.002 172 Y CA -3.473 54.692 58.100 0.110 0.000 1.127 172 Y CB 0.192 38.760 38.460 0.180 0.000 1.137 172 Y HN 0.092 nan 8.280 nan 0.000 0.652 173 P HA 0.104 nan 4.420 nan 0.000 0.262 173 P C 1.138 178.503 177.300 0.109 0.000 1.182 173 P CA 1.693 64.855 63.100 0.103 0.000 0.761 173 P CB 0.900 32.635 31.700 0.059 0.000 0.795 174 G N 2.961 111.815 108.800 0.090 0.000 2.284 174 G HA2 -0.333 3.628 3.960 0.001 0.000 0.247 174 G HA3 -0.333 3.628 3.960 0.001 0.000 0.247 174 G C 0.945 175.888 174.900 0.071 0.000 1.012 174 G CA 0.213 45.354 45.100 0.067 0.000 0.618 174 G HN 0.555 nan 8.290 nan 0.000 0.521 175 Q N -0.531 119.344 119.800 0.125 0.000 2.378 175 Q HA 0.344 4.684 4.340 0.001 0.000 0.216 175 Q C 0.617 176.727 176.000 0.183 0.000 0.892 175 Q CA 0.121 55.998 55.803 0.122 0.000 0.931 175 Q CB 0.781 29.646 28.738 0.211 0.000 1.086 175 Q HN 0.497 nan 8.270 nan 0.000 0.528 176 I N 1.906 122.600 120.570 0.207 0.000 2.331 176 I HA 0.187 4.357 4.170 0.001 0.000 0.292 176 I C 0.401 176.597 176.117 0.131 0.000 0.998 176 I CA 0.176 61.596 61.300 0.199 0.000 1.267 176 I CB 1.195 39.307 38.000 0.186 0.000 1.386 176 I HN -0.053 nan 8.210 nan 0.000 0.476 177 T N 3.351 117.980 114.554 0.126 0.000 2.936 177 T HA 0.158 4.509 4.350 0.001 0.000 0.282 177 T C 1.408 176.166 174.700 0.097 0.000 1.003 177 T CA -0.399 61.756 62.100 0.091 0.000 1.005 177 T CB 1.266 70.180 68.868 0.078 0.000 1.097 177 T HN 0.694 nan 8.240 nan 0.000 0.532 178 S N 0.907 116.649 115.700 0.070 0.000 2.440 178 S HA -0.156 4.314 4.470 0.001 0.000 0.240 178 S C 1.076 175.723 174.600 0.079 0.000 1.014 178 S CA 1.030 59.266 58.200 0.060 0.000 0.980 178 S CB -0.429 62.785 63.200 0.023 0.000 0.775 178 S HN 0.618 nan 8.310 nan 0.000 0.499 179 N N 1.002 119.765 118.700 0.105 0.000 2.251 179 N HA 0.367 5.107 4.740 0.001 0.000 0.217 179 N C -0.444 175.202 175.510 0.227 0.000 1.124 179 N CA 0.231 53.384 53.050 0.171 0.000 0.843 179 N CB 0.318 38.928 38.487 0.204 0.000 1.024 179 N HN 0.566 nan 8.380 nan 0.000 0.501 180 M N 0.300 120.018 119.600 0.196 0.000 2.501 180 M HA 0.467 4.947 4.480 0.001 0.000 0.293 180 M C -1.085 175.345 176.300 0.217 0.000 1.192 180 M CA -1.039 54.349 55.300 0.148 0.000 0.886 180 M CB 2.587 35.251 32.600 0.107 0.000 1.710 180 M HN -0.044 nan 8.290 nan 0.000 0.457 181 F N -0.645 119.364 119.950 0.099 0.000 2.650 181 F HA 0.912 5.440 4.527 0.001 0.000 0.320 181 F C -1.549 174.322 175.800 0.119 0.000 1.091 181 F CA -1.023 57.032 58.000 0.092 0.000 0.962 181 F CB 1.126 40.177 39.000 0.085 0.000 1.363 181 F HN 0.543 nan 8.300 nan 0.000 0.482 182 c N 2.009 120.742 118.600 0.221 0.000 2.435 182 c HA 0.966 5.536 4.570 0.001 0.000 0.333 182 c C -0.202 174.069 174.090 0.302 0.000 1.202 182 c CA -0.255 56.160 56.329 0.143 0.000 1.830 182 c CB 0.675 43.251 42.510 0.110 0.000 2.326 182 c HN 1.071 nan 8.230 nan 0.000 0.507 183 A N 1.973 124.965 122.820 0.287 0.000 2.456 183 A HA 0.675 4.996 4.320 0.001 0.000 0.288 183 A C -1.574 176.067 177.584 0.095 0.000 1.042 183 A CA -0.381 51.744 52.037 0.147 0.000 0.738 183 A CB 0.463 19.473 19.000 0.016 0.000 1.266 183 A HN 0.784 nan 8.150 nan 0.000 0.407 184 Y N 2.303 122.639 120.300 0.061 0.000 2.316 184 Y HA 0.326 4.877 4.550 0.001 0.000 0.331 184 Y C 1.234 177.155 175.900 0.035 0.000 1.083 184 Y CA -0.136 57.989 58.100 0.043 0.000 1.206 184 Y CB 1.230 39.713 38.460 0.037 0.000 1.195 184 Y HN 0.679 nan 8.280 nan 0.000 0.497 185 L N 1.420 122.745 121.223 0.170 0.000 2.049 185 L HA -0.045 4.296 4.340 0.001 0.000 0.203 185 L C 1.050 177.979 176.870 0.099 0.000 1.074 185 L CA 1.373 56.270 54.840 0.096 0.000 0.749 185 L CB -0.163 41.925 42.059 0.049 0.000 0.907 185 L HN 0.524 nan 8.230 nan 0.000 0.439 186 E N 0.978 121.236 120.200 0.096 0.000 2.222 186 E HA 0.349 4.700 4.350 0.001 0.000 0.312 186 E C 0.239 176.863 176.600 0.039 0.000 1.263 186 E CA 0.181 56.611 56.400 0.051 0.000 1.356 186 E CB -0.940 28.780 29.700 0.035 0.000 1.180 186 E HN 0.303 nan 8.360 nan 0.000 0.494 187 G N 2.278 111.106 108.800 0.047 0.000 2.487 187 G HA2 -0.331 3.630 3.960 0.001 0.000 0.243 187 G HA3 -0.331 3.630 3.960 0.001 0.000 0.243 187 G C -0.142 174.775 174.900 0.029 0.000 0.918 187 G CA -0.002 45.120 45.100 0.036 0.000 1.260 187 G HN 0.327 nan 8.290 nan 0.000 0.408 188 K N 1.165 121.622 120.400 0.096 0.000 2.227 188 K HA 0.498 4.819 4.320 0.001 0.000 0.280 188 K C -0.058 176.698 176.600 0.259 0.000 1.041 188 K CA -0.550 55.832 56.287 0.158 0.000 0.905 188 K CB 0.795 33.361 32.500 0.109 0.000 1.068 188 K HN 0.473 nan 8.250 nan 0.000 0.470 189 D N 1.253 121.752 120.400 0.166 0.000 2.801 189 D HA 0.250 4.890 4.640 0.001 0.000 0.277 189 D C 0.228 176.598 176.300 0.117 0.000 1.125 189 D CA -0.402 53.687 54.000 0.147 0.000 1.102 189 D CB 1.445 42.315 40.800 0.117 0.000 1.400 189 D HN 0.390 nan 8.370 nan 0.000 0.601 190 S N -0.751 115.011 115.700 0.104 0.000 3.164 190 S HA 0.600 5.070 4.470 0.001 0.000 0.198 190 S C -0.453 174.190 174.600 0.072 0.000 1.108 190 S CA 0.215 58.467 58.200 0.086 0.000 1.501 190 S CB 0.035 63.294 63.200 0.098 0.000 0.788 190 S HN 0.771 nan 8.310 nan 0.000 0.552 191 c N 1.309 119.949 118.600 0.067 0.000 2.926 191 c HA 0.194 4.764 4.570 0.001 0.000 0.430 191 c C -1.450 172.685 174.090 0.074 0.000 0.944 191 c CA -0.738 55.628 56.329 0.062 0.000 1.084 191 c CB -0.529 42.017 42.510 0.060 0.000 1.576 191 c HN 1.087 nan 8.230 nan 0.000 0.631 192 Q N 2.588 122.430 119.800 0.069 0.000 3.252 192 Q HA 0.223 4.563 4.340 0.001 0.000 0.402 192 Q C 1.083 177.150 176.000 0.111 0.000 1.131 192 Q CA 1.393 57.248 55.803 0.087 0.000 1.152 192 Q CB 0.030 28.811 28.738 0.072 0.000 1.184 192 Q HN 1.882 nan 8.270 nan 0.000 0.516 193 G N 2.311 111.198 108.800 0.144 0.000 3.876 193 G HA2 -0.175 3.785 3.960 0.001 0.000 0.203 193 G HA3 -0.175 3.785 3.960 0.001 0.000 0.203 193 G C 0.134 175.190 174.900 0.261 0.000 1.162 193 G CA 0.072 45.286 45.100 0.191 0.000 0.903 193 G HN 0.574 nan 8.290 nan 0.000 0.390 194 D N 1.794 122.321 120.400 0.212 0.000 2.340 194 D HA 0.330 4.970 4.640 0.001 0.000 0.220 194 D C 1.155 177.560 176.300 0.174 0.000 1.039 194 D CA 0.403 54.523 54.000 0.200 0.000 0.866 194 D CB 0.502 41.387 40.800 0.141 0.000 0.913 194 D HN 0.258 nan 8.370 nan 0.000 0.523 195 S N -0.629 115.177 115.700 0.177 0.000 2.563 195 S HA 0.302 4.773 4.470 0.001 0.000 0.284 195 S C 1.621 176.276 174.600 0.091 0.000 1.331 195 S CA 0.807 59.135 58.200 0.214 0.000 1.047 195 S CB 0.881 64.298 63.200 0.362 0.000 0.859 195 S HN 0.484 nan 8.310 nan 0.000 0.514 196 G N 2.093 110.924 108.800 0.051 0.000 2.234 196 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 196 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 196 G C 0.476 175.420 174.900 0.074 0.000 0.987 196 G CA 0.152 45.250 45.100 -0.002 0.000 0.625 196 G HN 1.125 nan 8.290 nan 0.000 0.532 197 G N 0.616 109.486 108.800 0.118 0.000 2.651 197 G HA2 0.589 4.550 3.960 0.001 0.000 0.260 197 G HA3 0.589 4.550 3.960 0.001 0.000 0.260 197 G C -2.060 172.927 174.900 0.145 0.000 1.216 197 G CA -0.279 44.900 45.100 0.132 0.000 0.913 197 G HN 0.336 nan 8.290 nan 0.000 0.535 198 P HA 0.379 nan 4.420 nan 0.000 0.282 198 P C -0.755 176.619 177.300 0.124 0.000 1.249 198 P CA -0.534 62.664 63.100 0.163 0.000 0.806 198 P CB 1.767 33.627 31.700 0.267 0.000 0.984 199 V N 3.032 123.002 119.914 0.093 0.000 2.407 199 V HA 0.333 4.453 4.120 0.001 0.000 0.291 199 V C 0.042 176.150 176.094 0.023 0.000 1.018 199 V CA -0.655 61.658 62.300 0.022 0.000 0.842 199 V CB 1.858 33.664 31.823 -0.028 0.000 0.996 199 V HN 0.247 nan 8.190 nan 0.000 0.426 200 V N 3.659 123.578 119.914 0.008 0.000 2.495 200 V HA 0.646 4.766 4.120 0.001 0.000 0.298 200 V C -0.344 175.728 176.094 -0.036 0.000 1.031 200 V CA -0.377 61.902 62.300 -0.035 0.000 0.871 200 V CB 1.843 33.638 31.823 -0.046 0.000 0.988 200 V HN 1.021 nan 8.190 nan 0.000 0.432 201 c N 1.798 120.362 118.600 -0.060 0.000 2.686 201 c HA 0.583 5.154 4.570 0.001 0.000 0.318 201 c C 0.768 174.823 174.090 -0.058 0.000 1.160 201 c CA -0.880 55.414 56.329 -0.059 0.000 1.396 201 c CB 0.908 43.364 42.510 -0.089 0.000 1.924 201 c HN 0.995 nan 8.230 nan 0.000 0.471 202 S N 0.799 116.474 115.700 -0.042 0.000 3.581 202 S HA -0.108 4.362 4.470 0.001 0.000 0.354 202 S C 1.173 175.749 174.600 -0.040 0.000 1.059 202 S CA 1.706 59.884 58.200 -0.037 0.000 1.060 202 S CB -1.457 61.717 63.200 -0.042 0.000 0.908 202 S HN 2.663 nan 8.310 nan 0.000 0.475 203 G N -0.370 108.405 108.800 -0.042 0.000 2.283 203 G HA2 -0.333 3.628 3.960 0.001 0.000 0.280 203 G HA3 -0.333 3.628 3.960 0.001 0.000 0.280 203 G C -0.017 174.829 174.900 -0.090 0.000 1.029 203 G CA 1.036 46.101 45.100 -0.059 0.000 0.840 203 G HN 0.548 nan 8.290 nan 0.000 0.505 210 Q N 2.483 122.288 119.800 0.009 0.000 2.392 210 Q HA 0.535 4.875 4.340 0.001 0.000 0.219 210 Q C 0.591 176.721 176.000 0.216 0.000 0.895 210 Q CA 0.864 56.682 55.803 0.026 0.000 0.929 210 Q CB 1.807 30.473 28.738 -0.121 0.000 1.077 210 Q HN 0.816 nan 8.270 nan 0.000 0.532 211 G N -0.034 108.933 108.800 0.278 0.000 2.727 211 G HA2 0.680 4.640 3.960 0.001 0.000 0.289 211 G HA3 0.680 4.640 3.960 0.001 0.000 0.289 211 G C -1.438 173.608 174.900 0.243 0.000 1.418 211 G CA -0.611 44.732 45.100 0.404 0.000 0.818 211 G HN 0.017 nan 8.290 nan 0.000 0.486 212 I N 0.316 121.030 120.570 0.241 0.000 2.533 212 I HA 0.285 4.456 4.170 0.001 0.000 0.290 212 I C -0.148 176.112 176.117 0.239 0.000 1.056 212 I CA -1.074 60.343 61.300 0.194 0.000 1.057 212 I CB 2.456 40.527 38.000 0.118 0.000 1.240 212 I HN 0.148 nan 8.210 nan 0.000 0.423 213 V N 4.897 124.959 119.914 0.247 0.000 2.458 213 V HA -0.026 4.094 4.120 0.001 0.000 0.287 213 V C 0.931 177.085 176.094 0.101 0.000 1.009 213 V CA 0.768 63.169 62.300 0.168 0.000 1.091 213 V CB 0.786 32.720 31.823 0.185 0.000 0.960 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.565 121.230 115.700 -0.057 0.000 2.811 214 S HA 0.289 4.759 4.470 0.001 0.000 0.237 214 S C 0.146 174.829 174.600 0.137 0.000 1.038 214 S CA 0.147 58.447 58.200 0.167 0.000 0.881 214 S CB 0.451 63.759 63.200 0.179 0.000 0.815 214 S HN 0.875 nan 8.310 nan 0.000 0.582 215 W N -0.645 120.489 121.300 -0.275 0.000 2.826 215 W HA 0.603 5.263 4.660 0.001 0.000 0.410 215 W C -0.224 176.105 176.519 -0.318 0.000 1.128 215 W CA -0.378 56.798 57.345 -0.281 0.000 1.176 215 W CB 0.128 29.421 29.460 -0.279 0.000 1.475 215 W HN 0.604 nan 8.180 nan 0.000 0.588 216 G N 0.235 108.912 108.800 -0.206 0.000 2.344 216 G HA2 0.466 4.427 3.960 0.001 0.000 0.282 216 G HA3 0.466 4.427 3.960 0.001 0.000 0.282 216 G C -1.824 173.100 174.900 0.041 0.000 1.281 216 G CA 0.219 45.123 45.100 -0.325 0.000 0.877 216 G HN 1.119 nan 8.290 nan 0.000 0.494 220 c N 1.602 120.233 118.600 0.052 0.000 2.548 220 c HA 0.648 5.219 4.570 0.001 0.000 0.297 220 c C 0.835 174.956 174.090 0.053 0.000 1.422 220 c CA -0.461 55.901 56.329 0.055 0.000 1.785 220 c CB -1.362 41.183 42.510 0.058 0.000 2.593 220 c HN 0.819 nan 8.230 nan 0.000 0.545 221 Q N -0.113 119.711 119.800 0.040 0.000 7.948 221 Q HA -0.022 4.319 4.340 0.001 0.000 0.369 221 Q C -0.103 175.913 176.000 0.028 0.000 0.947 221 Q CA 0.472 56.295 55.803 0.033 0.000 0.540 221 Q CB -0.623 28.137 28.738 0.038 0.000 0.159 221 Q HN 0.319 nan 8.270 nan 0.000 0.899 222 K N 0.479 120.895 120.400 0.028 0.000 1.801 222 K HA 0.300 4.621 4.320 0.001 0.000 0.309 222 K C -0.742 175.869 176.600 0.018 0.000 0.932 222 K CA 0.538 56.836 56.287 0.018 0.000 0.487 222 K CB -0.642 31.863 32.500 0.009 0.000 3.409 222 K HN 0.492 nan 8.250 nan 0.000 1.215 223 N N 1.894 120.592 118.700 -0.003 0.000 2.839 223 N HA 0.134 4.874 4.740 0.001 0.000 0.314 223 N C -0.892 174.576 175.510 -0.071 0.000 1.449 223 N CA -0.203 52.836 53.050 -0.019 0.000 1.050 223 N CB 0.729 39.196 38.487 -0.034 0.000 1.364 223 N HN 0.080 nan 8.380 nan 0.000 0.512 224 K N 2.097 122.470 120.400 -0.045 0.000 2.527 224 K HA 0.349 4.670 4.320 0.001 0.000 0.240 224 K C -2.587 174.041 176.600 0.046 0.000 0.989 224 K CA -1.288 54.949 56.287 -0.084 0.000 0.985 224 K CB 2.426 34.918 32.500 -0.012 0.000 1.221 224 K HN 0.231 nan 8.250 nan 0.000 0.458 225 P HA 0.038 nan 4.420 nan 0.000 0.272 225 P C 0.352 177.672 177.300 0.034 0.000 1.240 225 P CA -0.215 62.932 63.100 0.078 0.000 0.791 225 P CB 0.674 32.416 31.700 0.071 0.000 0.978 226 G N -0.127 108.655 108.800 -0.030 0.000 2.527 226 G HA2 0.439 4.399 3.960 0.001 0.000 0.248 226 G HA3 0.439 4.399 3.960 0.001 0.000 0.248 226 G C -0.781 173.710 174.900 -0.682 0.000 1.231 226 G CA -0.385 44.509 45.100 -0.342 0.000 0.838 226 G HN 0.355 nan 8.290 nan 0.000 0.570 227 V N 1.538 120.754 119.914 -1.164 0.000 2.495 227 V HA 0.454 4.575 4.120 0.001 0.000 0.298 227 V C -1.108 174.222 176.094 -1.274 0.000 1.031 227 V CA -0.661 60.900 62.300 -1.232 0.000 0.871 227 V CB 1.032 31.776 31.823 -1.799 0.000 0.988 227 V HN 0.635 nan 8.190 nan 0.000 0.432 228 Y N 0.895 120.797 120.300 -0.662 0.000 2.446 228 Y HA 0.507 5.057 4.550 0.001 0.000 0.345 228 Y C 0.824 176.478 175.900 -0.411 0.000 0.984 228 Y CA -0.837 56.902 58.100 -0.602 0.000 1.058 228 Y CB 1.910 39.723 38.460 -1.078 0.000 1.220 228 Y HN 0.544 nan 8.280 nan 0.000 0.455 229 T N 2.432 116.991 114.554 0.007 0.000 2.916 229 T HA 0.057 4.408 4.350 0.001 0.000 0.303 229 T C 0.087 174.965 174.700 0.295 0.000 1.025 229 T CA -0.421 61.756 62.100 0.128 0.000 1.142 229 T CB 0.219 69.132 68.868 0.076 0.000 0.947 229 T HN 0.410 nan 8.240 nan 0.000 0.544 230 K N 3.723 124.366 120.400 0.406 0.000 2.180 230 K HA 0.252 4.572 4.320 0.001 0.000 0.250 230 K C 1.133 177.994 176.600 0.435 0.000 1.135 230 K CA -0.309 56.283 56.287 0.508 0.000 1.037 230 K CB -0.346 32.414 32.500 0.433 0.000 1.624 230 K HN 0.387 nan 8.250 nan 0.000 0.382 231 V N 2.659 122.804 119.914 0.385 0.000 2.370 231 V HA -0.422 3.699 4.120 0.001 0.000 0.252 231 V C 2.344 178.613 176.094 0.292 0.000 1.068 231 V CA 2.151 64.660 62.300 0.349 0.000 1.061 231 V CB -1.105 30.850 31.823 0.219 0.000 0.656 231 V HN 1.008 nan 8.190 nan 0.000 0.455 232 c N 0.057 118.759 118.600 0.171 0.000 2.409 232 c HA -0.139 4.431 4.570 0.001 0.000 0.284 232 c C 2.140 176.254 174.090 0.040 0.000 1.354 232 c CA 1.140 57.517 56.329 0.080 0.000 1.787 232 c CB -2.185 40.337 42.510 0.019 0.000 1.900 232 c HN 0.672 nan 8.230 nan 0.000 0.520 233 N N -1.025 117.668 118.700 -0.011 0.000 2.494 233 N HA 0.026 4.766 4.740 0.001 0.000 0.182 233 N C 0.361 175.596 175.510 -0.460 0.000 1.076 233 N CA 0.903 53.784 53.050 -0.281 0.000 0.908 233 N CB -0.101 38.099 38.487 -0.478 0.000 0.967 233 N HN 0.690 nan 8.380 nan 0.000 0.449 234 Y N -0.803 119.569 120.300 0.120 0.000 2.584 234 Y HA 0.219 4.770 4.550 0.001 0.000 0.254 234 Y C 1.588 177.630 175.900 0.237 0.000 1.177 234 Y CA -0.311 57.921 58.100 0.221 0.000 1.216 234 Y CB 0.349 38.971 38.460 0.270 0.000 1.172 234 Y HN -0.135 nan 8.280 nan 0.000 0.529 235 V N -0.780 119.267 119.914 0.221 0.000 2.343 235 V HA -0.287 3.834 4.120 0.001 0.000 0.247 235 V C 2.430 178.591 176.094 0.111 0.000 1.051 235 V CA 2.316 64.705 62.300 0.148 0.000 1.036 235 V CB -0.536 31.334 31.823 0.078 0.000 0.654 235 V HN 0.490 nan 8.190 nan 0.000 0.451 236 S N -1.205 114.564 115.700 0.114 0.000 2.356 236 S HA -0.276 4.195 4.470 0.001 0.000 0.223 236 S C 1.702 176.375 174.600 0.122 0.000 1.032 236 S CA 1.917 60.167 58.200 0.085 0.000 1.005 236 S CB -0.523 62.720 63.200 0.072 0.000 0.867 236 S HN 0.717 nan 8.310 nan 0.000 0.449 237 W N 1.929 123.268 121.300 0.066 0.000 2.335 237 W HA -0.099 4.561 4.660 0.001 0.000 0.311 237 W C 1.793 178.325 176.519 0.021 0.000 1.213 237 W CA 1.719 59.110 57.345 0.077 0.000 1.274 237 W CB -0.635 28.955 29.460 0.217 0.000 1.148 237 W HN 0.332 nan 8.180 nan 0.000 0.498 238 I N 0.679 121.203 120.570 -0.076 0.000 2.142 238 I HA -0.363 3.807 4.170 0.001 0.000 0.240 238 I C 2.530 178.405 176.117 -0.403 0.000 1.078 238 I CA 1.842 62.920 61.300 -0.370 0.000 1.343 238 I CB -0.698 37.250 38.000 -0.086 0.000 1.046 238 I HN -0.072 nan 8.210 nan 0.000 0.405 239 K N 0.253 120.520 120.400 -0.221 0.000 2.097 239 K HA -0.240 4.080 4.320 0.001 0.000 0.206 239 K C 2.174 178.628 176.600 -0.244 0.000 1.049 239 K CA 1.319 57.476 56.287 -0.217 0.000 0.933 239 K CB -0.285 32.148 32.500 -0.113 0.000 0.717 239 K HN 0.407 nan 8.250 nan 0.000 0.442 240 Q N 0.999 120.669 119.800 -0.216 0.000 2.046 240 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 240 Q C 2.072 177.899 176.000 -0.289 0.000 0.975 240 Q CA 2.159 57.848 55.803 -0.190 0.000 0.836 240 Q CB -0.539 28.140 28.738 -0.099 0.000 0.896 240 Q HN 0.182 nan 8.270 nan 0.000 0.428 241 T N 1.675 115.940 114.554 -0.482 0.000 2.684 241 T HA -0.141 4.209 4.350 0.001 0.000 0.267 241 T C 2.128 176.480 174.700 -0.579 0.000 1.036 241 T CA 2.099 63.854 62.100 -0.574 0.000 1.148 241 T CB -0.563 67.719 68.868 -0.977 0.000 0.863 241 T HN 0.511 nan 8.240 nan 0.000 0.436 242 I N -0.207 119.898 120.570 -0.775 0.000 2.315 242 I HA 0.084 4.255 4.170 0.001 0.000 0.248 242 I C 2.592 178.449 176.117 -0.433 0.000 1.117 242 I CA 1.549 62.227 61.300 -1.036 0.000 1.404 242 I CB -0.843 36.328 38.000 -1.380 0.000 1.071 242 I HN 0.219 nan 8.210 nan 0.000 0.419 243 A N 0.958 123.606 122.820 -0.287 0.000 2.015 243 A HA -0.026 4.295 4.320 0.001 0.000 0.219 243 A C 2.213 179.759 177.584 -0.063 0.000 1.163 243 A CA 1.618 53.577 52.037 -0.129 0.000 0.646 243 A CB -0.557 18.375 19.000 -0.114 0.000 0.806 243 A HN 0.537 nan 8.150 nan 0.000 0.448 244 S N -0.176 115.474 115.700 -0.082 0.000 2.577 244 S HA 0.201 4.671 4.470 0.001 0.000 0.219 244 S C 0.082 174.698 174.600 0.027 0.000 0.962 244 S CA -0.269 57.914 58.200 -0.029 0.000 0.921 244 S CB -0.214 62.955 63.200 -0.051 0.000 0.789 244 S HN 0.668 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.753 118.700 0.088 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.215 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667