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 3a84_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.094 176.117 -0.039 0.000 1.063 19 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 19 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 20 V N 4.127 124.035 119.914 -0.010 0.000 2.427 20 V HA 0.676 4.848 4.120 0.087 0.000 0.286 20 V C 1.164 177.261 176.094 0.005 0.000 1.034 20 V CA 0.520 62.815 62.300 -0.008 0.000 0.893 20 V CB 1.322 33.146 31.823 0.001 0.000 0.982 20 V HN 1.137 nan 8.190 nan 0.000 0.452 21 G N 3.568 112.366 108.800 -0.003 0.000 2.176 21 G HA2 -0.151 3.862 3.960 0.087 0.000 0.252 21 G HA3 -0.151 3.862 3.960 0.087 0.000 0.252 21 G C 0.474 175.388 174.900 0.024 0.000 1.024 21 G CA 0.303 45.403 45.100 -0.001 0.000 0.755 21 G HN 1.288 nan 8.290 nan 0.000 0.507 22 G N -0.722 108.094 108.800 0.027 0.000 2.782 22 G HA2 0.876 4.888 3.960 0.087 0.000 0.201 22 G HA3 0.876 4.888 3.960 0.087 0.000 0.201 22 G C -0.313 174.663 174.900 0.127 0.000 1.374 22 G CA -0.436 44.700 45.100 0.060 0.000 1.039 22 G HN 1.324 nan 8.290 nan 0.000 0.576 23 Y N -3.211 117.067 120.300 -0.036 0.000 2.615 23 Y HA 0.671 5.276 4.550 0.091 0.000 0.341 23 Y C -0.223 175.648 175.900 -0.048 0.000 1.089 23 Y CA -1.300 56.779 58.100 -0.036 0.000 1.049 23 Y CB 0.782 39.224 38.460 -0.030 0.000 1.296 23 Y HN 0.395 nan 8.280 nan 0.000 0.470 24 T N 1.806 116.393 114.554 0.056 0.000 2.769 24 T HA 0.058 4.461 4.350 0.087 0.000 0.293 24 T C 0.809 175.495 174.700 -0.024 0.000 0.931 24 T CA -0.207 61.873 62.100 -0.034 0.000 1.139 24 T CB 0.223 69.106 68.868 0.024 0.000 0.881 24 T HN 0.914 nan 8.240 nan 0.000 0.532 25 c N 2.814 121.298 118.600 -0.194 0.000 2.429 25 c HA 0.309 4.931 4.570 0.087 0.000 0.277 25 c C 1.702 175.792 174.090 0.001 0.000 1.262 25 c CA 0.505 56.741 56.329 -0.155 0.000 1.733 25 c CB -1.627 40.737 42.510 -0.244 0.000 2.010 25 c HN 1.244 nan 8.230 nan 0.000 0.483 26 G N -0.668 108.122 108.800 -0.018 0.000 2.906 26 G HA2 0.400 4.412 3.960 0.087 0.000 0.686 26 G HA3 0.400 4.412 3.960 0.087 0.000 0.686 26 G C -0.459 174.434 174.900 -0.012 0.000 1.170 26 G CA -0.483 44.620 45.100 0.006 0.000 0.775 26 G HN 1.067 nan 8.290 nan 0.000 0.630 27 A N 1.591 124.415 122.820 0.008 0.000 2.561 27 A HA 0.513 4.885 4.320 0.087 0.000 0.251 27 A C 1.388 178.975 177.584 0.004 0.000 1.062 27 A CA 1.268 53.315 52.037 0.017 0.000 0.761 27 A CB -0.575 18.443 19.000 0.029 0.000 0.986 27 A HN 2.216 nan 8.150 nan 0.000 0.510 28 N N 0.322 119.022 118.700 -0.000 0.000 2.741 28 N HA -0.238 4.554 4.740 0.087 0.000 0.251 28 N C 0.779 176.265 175.510 -0.040 0.000 1.112 28 N CA 1.304 54.345 53.050 -0.014 0.000 0.750 28 N CB -1.693 36.797 38.487 0.005 0.000 1.119 28 N HN 0.967 nan 8.380 nan 0.000 0.561 29 T N -4.172 110.348 114.554 -0.056 0.000 3.088 29 T HA 0.177 4.580 4.350 0.087 0.000 0.259 29 T C 0.589 175.224 174.700 -0.109 0.000 1.122 29 T CA 0.523 62.592 62.100 -0.052 0.000 1.095 29 T CB 0.402 69.256 68.868 -0.022 0.000 0.930 29 T HN 0.066 nan 8.240 nan 0.000 0.508 30 V N 3.583 123.370 119.914 -0.212 0.000 2.271 30 V HA 0.308 4.481 4.120 0.087 0.000 0.259 30 V C -1.707 174.063 176.094 -0.539 0.000 1.030 30 V CA -1.613 60.413 62.300 -0.457 0.000 0.957 30 V CB 1.130 32.657 31.823 -0.494 0.000 1.186 30 V HN 0.194 nan 8.190 nan 0.000 0.471 31 P HA -0.101 nan 4.420 nan 0.000 0.233 31 P C 0.979 178.235 177.300 -0.073 0.000 1.167 31 P CA 0.952 63.973 63.100 -0.131 0.000 0.770 31 P CB 0.068 31.764 31.700 -0.007 0.000 0.837 32 Y N -1.307 119.018 120.300 0.043 0.000 2.482 32 Y HA 0.359 4.964 4.550 0.091 0.000 0.270 32 Y C 1.167 177.107 175.900 0.066 0.000 1.152 32 Y CA -1.029 57.102 58.100 0.053 0.000 1.292 32 Y CB -1.331 37.156 38.460 0.045 0.000 1.070 32 Y HN -0.159 nan 8.280 nan 0.000 0.528 33 Q N 2.878 122.552 119.800 -0.211 0.000 2.286 33 Q HA 0.376 4.768 4.340 0.087 0.000 0.267 33 Q C -0.433 175.660 176.000 0.154 0.000 1.028 33 Q CA -0.378 55.409 55.803 -0.027 0.000 0.901 33 Q CB 1.054 29.657 28.738 -0.225 0.000 1.183 33 Q HN 0.365 nan 8.270 nan 0.000 0.392 34 V N 1.266 121.313 119.914 0.223 0.000 2.919 34 V HA 0.818 4.990 4.120 0.087 0.000 0.316 34 V C -0.586 175.690 176.094 0.304 0.000 1.077 34 V CA -0.702 61.733 62.300 0.226 0.000 0.977 34 V CB 2.023 33.920 31.823 0.124 0.000 1.039 34 V HN 0.733 nan 8.190 nan 0.000 0.441 35 S N 3.513 119.291 115.700 0.131 0.000 2.437 35 S HA 0.685 5.207 4.470 0.087 0.000 0.305 35 S C -0.611 173.888 174.600 -0.168 0.000 1.109 35 S CA -0.753 57.450 58.200 0.004 0.000 1.099 35 S CB 0.485 63.471 63.200 -0.356 0.000 1.004 35 S HN 0.781 nan 8.310 nan 0.000 0.475 36 L N 5.212 126.212 121.223 -0.372 0.000 2.276 36 L HA 0.505 4.897 4.340 0.087 0.000 0.286 36 L C 0.450 176.875 176.870 -0.742 0.000 1.061 36 L CA -0.609 53.867 54.840 -0.608 0.000 0.807 36 L CB 0.774 42.277 42.059 -0.926 0.000 1.177 36 L HN 0.630 nan 8.230 nan 0.000 0.429 37 N N 1.645 120.136 118.700 -0.349 0.000 2.346 37 N HA 0.257 5.050 4.740 0.087 0.000 0.289 37 N C -0.673 174.758 175.510 -0.131 0.000 1.027 37 N CA -0.285 52.619 53.050 -0.242 0.000 0.864 37 N CB 2.154 40.444 38.487 -0.329 0.000 1.370 37 N HN 0.589 nan 8.380 nan 0.000 0.481 38 S N 1.484 117.002 115.700 -0.303 0.000 2.558 38 S HA 0.442 4.964 4.470 0.087 0.000 0.238 38 S C 0.908 175.105 174.600 -0.671 0.000 1.183 38 S CA 0.109 58.029 58.200 -0.466 0.000 1.185 38 S CB -0.070 62.794 63.200 -0.559 0.000 1.003 38 S HN 0.925 nan 8.310 nan 0.000 0.478 39 G N 0.705 109.241 108.800 -0.441 0.000 2.213 39 G HA2 -0.159 3.854 3.960 0.087 0.000 0.226 39 G HA3 -0.159 3.854 3.960 0.087 0.000 0.226 39 G C -0.215 174.635 174.900 -0.082 0.000 0.992 39 G CA 0.268 45.235 45.100 -0.221 0.000 0.632 39 G HN 1.455 nan 8.290 nan 0.000 0.511 40 Y N -2.484 117.794 120.300 -0.037 0.000 2.620 40 Y HA 0.663 5.267 4.550 0.090 0.000 0.331 40 Y C -0.386 175.522 175.900 0.014 0.000 1.173 40 Y CA -1.403 56.681 58.100 -0.028 0.000 1.076 40 Y CB 0.040 38.486 38.460 -0.023 0.000 1.336 40 Y HN 0.464 nan 8.280 nan 0.000 0.459 41 H N 2.730 121.817 119.070 0.029 0.000 2.964 41 H HA 0.267 4.871 4.556 0.079 0.000 0.328 41 H C -0.011 175.435 175.328 0.196 0.000 1.030 41 H CA 0.666 56.677 56.048 -0.062 0.000 1.445 41 H CB 0.524 30.187 29.762 -0.166 0.000 1.449 41 H HN 0.681 nan 8.280 nan 0.000 0.581 42 F N 1.032 120.651 119.950 -0.553 0.000 2.831 42 F HA 0.441 5.030 4.527 0.104 0.000 0.334 42 F C -0.565 175.006 175.800 -0.382 0.000 1.071 42 F CA -0.732 57.086 58.000 -0.303 0.000 1.172 42 F CB 0.006 38.991 39.000 -0.026 0.000 1.054 42 F HN 0.477 nan 8.300 nan 0.000 0.572 43 c N 0.634 118.562 118.600 -1.120 0.000 3.307 43 c HA 0.729 5.352 4.570 0.087 0.000 0.333 43 c C 0.651 174.563 174.090 -0.298 0.000 1.291 43 c CA -0.622 55.390 56.329 -0.530 0.000 1.273 43 c CB 1.120 43.361 42.510 -0.447 0.000 1.580 43 c HN 0.705 nan 8.230 nan 0.000 0.481 44 G N 0.128 108.956 108.800 0.045 0.000 2.535 44 G HA2 0.781 4.793 3.960 0.087 0.000 0.303 44 G HA3 0.781 4.793 3.960 0.087 0.000 0.303 44 G C -0.164 174.772 174.900 0.059 0.000 1.237 44 G CA 0.293 45.496 45.100 0.172 0.000 0.986 44 G HN 1.446 nan 8.290 nan 0.000 0.494 45 G N -1.891 106.978 108.800 0.114 0.000 2.559 45 G HA2 0.522 4.534 3.960 0.087 0.000 0.291 45 G HA3 0.522 4.534 3.960 0.087 0.000 0.291 45 G C -1.375 173.619 174.900 0.156 0.000 1.424 45 G CA -0.332 44.828 45.100 0.100 0.000 0.786 45 G HN 0.862 nan 8.290 nan 0.000 0.485 46 S N -0.435 115.361 115.700 0.159 0.000 2.561 46 S HA 0.482 5.005 4.470 0.087 0.000 0.303 46 S C -0.726 173.981 174.600 0.177 0.000 1.110 46 S CA -0.492 57.834 58.200 0.210 0.000 1.034 46 S CB 1.664 64.965 63.200 0.170 0.000 1.010 46 S HN 0.724 nan 8.310 nan 0.000 0.482 47 L N 5.009 126.354 121.223 0.204 0.000 2.418 47 L HA 0.395 4.787 4.340 0.087 0.000 0.274 47 L C 0.641 177.599 176.870 0.146 0.000 1.135 47 L CA 0.360 55.301 54.840 0.168 0.000 0.870 47 L CB 0.065 42.221 42.059 0.162 0.000 1.154 47 L HN 0.818 nan 8.230 nan 0.000 0.462 48 I N 0.882 121.535 120.570 0.138 0.000 4.187 48 I HA 0.423 4.645 4.170 0.087 0.000 0.326 48 I C -0.027 176.150 176.117 0.099 0.000 1.302 48 I CA -0.160 61.199 61.300 0.098 0.000 1.196 48 I CB 0.037 38.081 38.000 0.072 0.000 1.095 48 I HN 0.676 nan 8.210 nan 0.000 0.411 49 N N -0.032 118.755 118.700 0.144 0.000 3.364 49 N HA 0.118 4.910 4.740 0.087 0.000 0.294 49 N C 0.493 176.084 175.510 0.134 0.000 1.562 49 N CA -0.036 53.092 53.050 0.131 0.000 0.862 49 N CB 0.474 39.041 38.487 0.134 0.000 1.691 49 N HN -0.092 nan 8.380 nan 0.000 0.572 50 S N -1.458 114.306 115.700 0.107 0.000 2.442 50 S HA -0.165 4.358 4.470 0.087 0.000 0.236 50 S C 0.715 175.343 174.600 0.048 0.000 1.007 50 S CA 1.185 59.428 58.200 0.072 0.000 0.965 50 S CB -0.529 62.702 63.200 0.052 0.000 0.773 50 S HN 0.624 nan 8.310 nan 0.000 0.504 51 Q N -1.341 118.501 119.800 0.071 0.000 2.189 51 Q HA 0.288 4.680 4.340 0.087 0.000 0.223 51 Q C -1.092 174.738 176.000 -0.284 0.000 0.828 51 Q CA -0.176 55.565 55.803 -0.104 0.000 0.967 51 Q CB 0.596 29.244 28.738 -0.149 0.000 1.139 51 Q HN 0.624 nan 8.270 nan 0.000 0.497 52 W N 0.313 121.617 121.300 0.007 0.000 3.022 52 W HA 0.534 5.241 4.660 0.078 0.000 0.335 52 W C -0.940 175.589 176.519 0.017 0.000 1.133 52 W CA -0.632 56.714 57.345 0.001 0.000 1.219 52 W CB 1.564 31.011 29.460 -0.021 0.000 1.409 52 W HN -0.361 nan 8.180 nan 0.000 0.507 53 V N 3.292 123.374 119.914 0.281 0.000 2.604 53 V HA 0.524 4.697 4.120 0.087 0.000 0.305 53 V C -0.624 175.593 176.094 0.204 0.000 1.043 53 V CA -1.117 61.298 62.300 0.192 0.000 0.888 53 V CB 1.861 33.752 31.823 0.114 0.000 0.995 53 V HN 0.276 nan 8.190 nan 0.000 0.429 54 V N 3.574 123.583 119.914 0.158 0.000 2.427 54 V HA 0.686 4.858 4.120 0.087 0.000 0.286 54 V C 0.227 176.387 176.094 0.110 0.000 1.034 54 V CA 0.256 62.640 62.300 0.140 0.000 0.893 54 V CB 1.563 33.459 31.823 0.122 0.000 0.982 54 V HN 0.969 nan 8.190 nan 0.000 0.452 55 S N 3.084 118.839 115.700 0.092 0.000 2.911 55 S HA 0.878 5.401 4.470 0.087 0.000 0.319 55 S C -0.468 174.133 174.600 0.001 0.000 1.154 55 S CA 0.033 58.258 58.200 0.042 0.000 0.857 55 S CB 1.752 64.962 63.200 0.018 0.000 1.279 55 S HN 1.057 nan 8.310 nan 0.000 0.593 56 A N 0.635 123.413 122.820 -0.069 0.000 2.327 56 A HA 0.716 5.088 4.320 0.087 0.000 0.283 56 A C 1.185 178.646 177.584 -0.204 0.000 1.127 56 A CA 0.174 52.129 52.037 -0.137 0.000 0.810 56 A CB 0.300 19.164 19.000 -0.227 0.000 1.066 56 A HN 1.293 nan 8.150 nan 0.000 0.492 57 A N 1.222 123.853 122.820 -0.316 0.000 1.978 57 A HA -0.173 4.200 4.320 0.087 0.000 0.220 57 A C 1.752 179.099 177.584 -0.394 0.000 1.170 57 A CA 1.792 53.508 52.037 -0.536 0.000 0.636 57 A CB -0.983 17.219 19.000 -1.329 0.000 0.810 57 A HN 1.097 nan 8.150 nan 0.000 0.448 58 H N -2.088 116.839 119.070 -0.237 0.000 2.561 58 H HA -0.012 4.599 4.556 0.091 0.000 0.278 58 H C 1.290 176.685 175.328 0.112 0.000 1.014 58 H CA 1.212 57.293 56.048 0.055 0.000 1.211 58 H CB -0.603 29.254 29.762 0.158 0.000 1.365 58 H HN 0.408 nan 8.280 nan 0.000 0.594 59 c N 0.945 119.422 118.600 -0.206 0.000 2.626 59 c HA 0.056 4.678 4.570 0.087 0.000 0.266 59 c C 0.867 175.041 174.090 0.141 0.000 1.317 59 c CA -0.659 55.674 56.329 0.007 0.000 1.716 59 c CB -2.080 40.404 42.510 -0.042 0.000 1.819 59 c HN 0.583 nan 8.230 nan 0.000 0.578 60 Y N 4.232 124.538 120.300 0.009 0.000 2.717 60 Y HA 0.295 4.897 4.550 0.086 0.000 0.330 60 Y C 0.464 176.357 175.900 -0.011 0.000 1.217 60 Y CA 0.532 58.644 58.100 0.019 0.000 1.506 60 Y CB -0.036 38.427 38.460 0.005 0.000 1.268 60 Y HN 0.506 nan 8.280 nan 0.000 0.561 61 K N 2.637 122.358 120.400 -1.132 0.000 2.615 61 K HA 0.605 4.977 4.320 0.087 0.000 0.291 61 K C -1.297 174.771 176.600 -0.886 0.000 1.017 61 K CA -0.706 54.902 56.287 -1.131 0.000 0.882 61 K CB 0.720 32.807 32.500 -0.688 0.000 1.522 61 K HN 0.566 nan 8.250 nan 0.000 0.412 62 S N -0.657 114.720 115.700 -0.537 0.000 2.652 62 S HA 0.574 5.096 4.470 0.087 0.000 0.270 62 S C 0.880 175.357 174.600 -0.205 0.000 1.243 62 S CA 0.071 58.120 58.200 -0.251 0.000 0.999 62 S CB 0.733 63.868 63.200 -0.108 0.000 0.973 62 S HN 1.684 nan 8.310 nan 0.000 0.544 63 G N 0.508 109.233 108.800 -0.124 0.000 2.225 63 G HA2 -0.204 3.809 3.960 0.087 0.000 0.264 63 G HA3 -0.204 3.809 3.960 0.087 0.000 0.264 63 G C -0.181 174.653 174.900 -0.110 0.000 1.060 63 G CA 0.027 45.061 45.100 -0.110 0.000 0.833 63 G HN 0.792 nan 8.290 nan 0.000 0.498 64 I N 0.120 120.645 120.570 -0.074 0.000 2.441 64 I HA 0.275 4.497 4.170 0.087 0.000 0.287 64 I C 0.708 176.794 176.117 -0.052 0.000 1.049 64 I CA -0.139 61.150 61.300 -0.018 0.000 1.381 64 I CB 1.473 39.497 38.000 0.039 0.000 1.409 64 I HN 0.287 nan 8.210 nan 0.000 0.523 65 Q N 5.716 125.468 119.800 -0.080 0.000 2.322 65 Q HA 0.434 4.826 4.340 0.087 0.000 0.265 65 Q C -1.439 174.483 176.000 -0.130 0.000 0.985 65 Q CA -0.707 55.030 55.803 -0.109 0.000 0.849 65 Q CB 2.063 30.705 28.738 -0.161 0.000 1.274 65 Q HN 0.478 nan 8.270 nan 0.000 0.449 66 V N 5.042 124.906 119.914 -0.084 0.000 2.461 66 V HA 0.373 4.545 4.120 0.087 0.000 0.275 66 V C -0.095 175.980 176.094 -0.032 0.000 1.047 66 V CA -0.235 62.026 62.300 -0.065 0.000 0.955 66 V CB 1.161 32.968 31.823 -0.027 0.000 0.988 66 V HN 0.719 nan 8.190 nan 0.000 0.471 67 R N 5.693 126.161 120.500 -0.053 0.000 2.337 67 R HA 0.624 5.016 4.340 0.087 0.000 0.319 67 R C -1.090 175.277 176.300 0.112 0.000 0.954 67 R CA -0.521 55.607 56.100 0.046 0.000 0.840 67 R CB 1.359 31.551 30.300 -0.179 0.000 1.164 67 R HN 0.578 nan 8.270 nan 0.000 0.472 68 L N 0.656 121.981 121.223 0.171 0.000 2.352 68 L HA 0.511 4.904 4.340 0.087 0.000 0.269 68 L C 1.244 178.191 176.870 0.128 0.000 1.034 68 L CA -0.591 54.328 54.840 0.132 0.000 0.806 68 L CB 1.566 43.683 42.059 0.097 0.000 1.244 68 L HN 0.933 nan 8.230 nan 0.000 0.447 69 G N 0.373 109.238 108.800 0.108 0.000 2.179 69 G HA2 -0.204 3.808 3.960 0.087 0.000 0.257 69 G HA3 -0.204 3.808 3.960 0.087 0.000 0.257 69 G C 0.161 175.128 174.900 0.113 0.000 1.010 69 G CA -0.134 45.016 45.100 0.083 0.000 0.736 69 G HN 0.595 nan 8.290 nan 0.000 0.513 70 E N -0.282 120.028 120.200 0.182 0.000 2.331 70 E HA 0.389 4.791 4.350 0.087 0.000 0.272 70 E C 0.764 177.558 176.600 0.323 0.000 1.036 70 E CA 0.010 56.535 56.400 0.209 0.000 0.864 70 E CB 1.657 31.413 29.700 0.094 0.000 1.035 70 E HN 0.356 nan 8.360 nan 0.000 0.408 71 D N 1.195 121.745 120.400 0.250 0.000 3.136 71 D HA -0.069 4.623 4.640 0.087 0.000 0.254 71 D C 0.026 176.534 176.300 0.348 0.000 1.563 71 D CA -0.090 54.086 54.000 0.293 0.000 1.225 71 D CB 0.229 41.115 40.800 0.143 0.000 1.079 71 D HN 0.230 nan 8.370 nan 0.000 0.314 72 N N 1.168 119.976 118.700 0.180 0.000 2.405 72 N HA 0.037 4.830 4.740 0.087 0.000 0.260 72 N C 1.184 176.704 175.510 0.018 0.000 1.152 72 N CA -0.016 53.109 53.050 0.125 0.000 0.948 72 N CB 0.476 39.012 38.487 0.080 0.000 1.111 72 N HN 0.434 nan 8.380 nan 0.000 0.485 73 I N 0.624 121.115 120.570 -0.132 0.000 3.176 73 I HA -0.015 4.207 4.170 0.087 0.000 0.275 73 I C 0.486 176.514 176.117 -0.149 0.000 1.298 73 I CA 0.863 61.973 61.300 -0.316 0.000 1.445 73 I CB -0.200 37.354 38.000 -0.745 0.000 1.075 73 I HN 0.332 nan 8.210 nan 0.000 0.482 74 N N -0.069 118.594 118.700 -0.061 0.000 2.205 74 N HA 0.276 5.068 4.740 0.087 0.000 0.201 74 N C -0.743 174.773 175.510 0.011 0.000 1.128 74 N CA -0.130 52.908 53.050 -0.021 0.000 0.867 74 N CB 1.304 39.788 38.487 -0.006 0.000 0.996 74 N HN 0.091 nan 8.380 nan 0.000 0.503 75 V N 1.388 121.316 119.914 0.023 0.000 2.686 75 V HA 0.270 4.443 4.120 0.087 0.000 0.306 75 V C -0.282 175.839 176.094 0.045 0.000 1.065 75 V CA -0.913 61.407 62.300 0.033 0.000 0.894 75 V CB 2.244 34.085 31.823 0.030 0.000 1.004 75 V HN -0.257 nan 8.190 nan 0.000 0.424 76 V N 4.405 124.343 119.914 0.042 0.000 2.415 76 V HA 0.214 4.387 4.120 0.087 0.000 0.267 76 V C 0.943 177.038 176.094 0.001 0.000 1.042 76 V CA 0.255 62.568 62.300 0.021 0.000 1.000 76 V CB 0.616 32.438 31.823 -0.002 0.000 1.015 76 V HN 1.029 nan 8.190 nan 0.000 0.478 77 E N 3.323 123.522 120.200 -0.000 0.000 2.473 77 E HA 0.295 4.698 4.350 0.087 0.000 0.204 77 E C 1.569 178.161 176.600 -0.014 0.000 0.994 77 E CA 0.642 57.043 56.400 0.002 0.000 0.945 77 E CB 0.908 30.621 29.700 0.021 0.000 0.990 77 E HN 1.016 nan 8.360 nan 0.000 0.493 78 G N 1.306 110.084 108.800 -0.038 0.000 2.260 78 G HA2 -0.157 3.855 3.960 0.087 0.000 0.179 78 G HA3 -0.157 3.855 3.960 0.087 0.000 0.179 78 G C 0.592 175.460 174.900 -0.054 0.000 1.002 78 G CA -0.222 44.849 45.100 -0.049 0.000 0.677 78 G HN 0.094 nan 8.290 nan 0.000 0.486 79 N N 0.750 119.424 118.700 -0.044 0.000 2.177 79 N HA 0.188 4.981 4.740 0.087 0.000 0.218 79 N C 0.019 175.499 175.510 -0.049 0.000 1.182 79 N CA 0.128 53.157 53.050 -0.036 0.000 0.882 79 N CB 0.786 39.269 38.487 -0.006 0.000 1.052 79 N HN 0.515 nan 8.380 nan 0.000 0.519 80 E N 1.158 121.295 120.200 -0.104 0.000 2.398 80 E HA 0.139 4.542 4.350 0.087 0.000 0.263 80 E C -0.142 176.333 176.600 -0.208 0.000 1.046 80 E CA 0.451 56.761 56.400 -0.151 0.000 0.908 80 E CB 0.753 30.245 29.700 -0.346 0.000 0.963 80 E HN 0.071 nan 8.360 nan 0.000 0.431 81 Q N 1.729 121.476 119.800 -0.088 0.000 2.310 81 Q HA 0.375 4.768 4.340 0.087 0.000 0.270 81 Q C -1.223 174.871 176.000 0.157 0.000 1.025 81 Q CA -0.644 55.123 55.803 -0.059 0.000 0.772 81 Q CB 1.248 29.986 28.738 -0.001 0.000 1.253 81 Q HN 0.362 nan 8.270 nan 0.000 0.450 82 F N 3.406 123.337 119.950 -0.032 0.000 2.385 82 F HA 0.537 5.099 4.527 0.058 0.000 0.360 82 F C 0.014 175.788 175.800 -0.042 0.000 1.122 82 F CA -1.257 56.718 58.000 -0.042 0.000 1.090 82 F CB 0.617 39.589 39.000 -0.046 0.000 1.150 82 F HN 0.337 nan 8.300 nan 0.000 0.472 83 I N 2.124 122.773 120.570 0.133 0.000 2.478 83 I HA 0.228 4.450 4.170 0.087 0.000 0.287 83 I C -0.096 176.020 176.117 -0.001 0.000 1.042 83 I CA -0.567 60.760 61.300 0.044 0.000 1.067 83 I CB 2.021 40.030 38.000 0.015 0.000 1.233 83 I HN 0.323 nan 8.210 nan 0.000 0.431 84 S N 3.850 119.540 115.700 -0.016 0.000 2.572 84 S HA 0.391 4.914 4.470 0.087 0.000 0.279 84 S C 0.409 174.974 174.600 -0.058 0.000 1.341 84 S CA -0.601 57.575 58.200 -0.040 0.000 1.043 84 S CB 1.036 64.214 63.200 -0.037 0.000 0.887 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 2.096 124.878 122.820 -0.062 0.000 2.401 85 A HA 0.408 4.780 4.320 0.087 0.000 0.259 85 A C 1.241 178.778 177.584 -0.078 0.000 1.103 85 A CA -0.268 51.721 52.037 -0.079 0.000 0.789 85 A CB 0.171 19.139 19.000 -0.054 0.000 1.035 85 A HN 0.908 nan 8.150 nan 0.000 0.491 86 S N 1.134 116.766 115.700 -0.114 0.000 2.470 86 S HA 0.171 4.693 4.470 0.087 0.000 0.222 86 S C 0.475 175.036 174.600 -0.065 0.000 1.024 86 S CA 0.625 58.770 58.200 -0.091 0.000 0.931 86 S CB -0.290 62.840 63.200 -0.118 0.000 0.791 86 S HN 0.967 nan 8.310 nan 0.000 0.513 87 K N -0.289 120.065 120.400 -0.077 0.000 2.587 87 K HA 0.596 4.968 4.320 0.087 0.000 0.276 87 K C -1.794 174.828 176.600 0.037 0.000 0.956 87 K CA -0.640 55.645 56.287 -0.005 0.000 0.857 87 K CB 1.362 33.867 32.500 0.008 0.000 1.431 87 K HN -0.063 nan 8.250 nan 0.000 0.420 88 S N 1.589 117.367 115.700 0.130 0.000 2.513 88 S HA 0.620 5.142 4.470 0.087 0.000 0.299 88 S C -0.773 173.953 174.600 0.210 0.000 1.087 88 S CA -0.823 57.498 58.200 0.202 0.000 1.012 88 S CB 0.796 64.170 63.200 0.290 0.000 1.044 88 S HN 0.501 nan 8.310 nan 0.000 0.485 89 I N 2.545 123.263 120.570 0.248 0.000 2.476 89 I HA 0.303 4.525 4.170 0.087 0.000 0.281 89 I C -0.684 175.605 176.117 0.287 0.000 1.040 89 I CA -0.715 60.733 61.300 0.246 0.000 1.094 89 I CB 1.589 39.750 38.000 0.268 0.000 1.219 89 I HN 0.249 nan 8.210 nan 0.000 0.450 90 V N 5.151 125.156 119.914 0.153 0.000 2.686 90 V HA 0.064 4.236 4.120 0.087 0.000 0.295 90 V C 0.781 176.947 176.094 0.120 0.000 1.055 90 V CA -0.321 62.031 62.300 0.088 0.000 1.050 90 V CB 0.856 32.643 31.823 -0.059 0.000 0.984 90 V HN 0.613 nan 8.190 nan 0.000 0.482 91 H N 7.885 126.883 119.070 -0.120 0.000 3.064 91 H HA -0.005 4.602 4.556 0.086 0.000 0.329 91 H C -1.412 173.803 175.328 -0.189 0.000 1.020 91 H CA -0.792 54.978 56.048 -0.463 0.000 1.402 91 H CB 1.479 30.849 29.762 -0.654 0.000 1.379 91 H HN 0.421 nan 8.280 nan 0.000 0.594 92 P HA -0.089 nan 4.420 nan 0.000 0.221 92 P C 0.575 177.866 177.300 -0.015 0.000 1.145 92 P CA 0.960 63.937 63.100 -0.205 0.000 0.795 92 P CB 0.425 31.969 31.700 -0.259 0.000 0.775 93 S N -2.105 113.716 115.700 0.203 0.000 2.602 93 S HA 0.101 4.623 4.470 0.087 0.000 0.240 93 S C 0.138 174.845 174.600 0.178 0.000 0.992 93 S CA -0.593 57.726 58.200 0.198 0.000 0.971 93 S CB -0.687 62.635 63.200 0.202 0.000 0.855 93 S HN 0.085 nan 8.310 nan 0.000 0.481 94 Y N 4.082 124.423 120.300 0.069 0.000 2.632 94 Y HA 0.216 4.821 4.550 0.092 0.000 0.329 94 Y C 0.125 176.016 175.900 -0.014 0.000 1.174 94 Y CA -0.432 57.667 58.100 -0.002 0.000 1.469 94 Y CB 0.143 38.601 38.460 -0.002 0.000 1.242 94 Y HN 0.084 nan 8.280 nan 0.000 0.540 95 N N 3.773 122.131 118.700 -0.570 0.000 2.479 95 N HA 0.076 4.868 4.740 0.087 0.000 0.261 95 N C 0.247 175.202 175.510 -0.925 0.000 0.979 95 N CA 0.281 52.963 53.050 -0.614 0.000 0.930 95 N CB 1.415 39.728 38.487 -0.291 0.000 1.172 95 N HN 0.771 nan 8.380 nan 0.000 0.499 96 S N 2.835 117.977 115.700 -0.929 0.000 2.481 96 S HA -0.049 4.473 4.470 0.087 0.000 0.231 96 S C 1.140 175.558 174.600 -0.305 0.000 0.996 96 S CA 0.642 58.478 58.200 -0.606 0.000 0.942 96 S CB -0.177 62.871 63.200 -0.253 0.000 0.768 96 S HN 0.646 nan 8.310 nan 0.000 0.520 97 N N 1.555 120.081 118.700 -0.289 0.000 2.173 97 N HA -0.051 4.741 4.740 0.087 0.000 0.184 97 N C 1.852 177.197 175.510 -0.276 0.000 1.025 97 N CA 1.634 54.547 53.050 -0.228 0.000 0.852 97 N CB -0.256 38.123 38.487 -0.180 0.000 0.998 97 N HN 0.703 nan 8.380 nan 0.000 0.427 98 T N -1.398 112.987 114.554 -0.282 0.000 3.057 98 T HA 0.230 4.633 4.350 0.087 0.000 0.254 98 T C 0.960 175.447 174.700 -0.355 0.000 1.094 98 T CA -0.058 61.860 62.100 -0.303 0.000 1.088 98 T CB -0.068 68.680 68.868 -0.200 0.000 0.934 98 T HN 0.191 nan 8.240 nan 0.000 0.497 99 L N -0.192 120.862 121.223 -0.282 0.000 4.496 99 L HA -0.174 4.219 4.340 0.087 0.000 0.419 99 L C 0.161 177.056 176.870 0.040 0.000 1.139 99 L CA 0.155 54.937 54.840 -0.096 0.000 0.975 99 L CB -2.494 39.440 42.059 -0.208 0.000 2.099 99 L HN 0.374 nan 8.230 nan 0.000 0.818 100 N N 2.249 120.931 118.700 -0.030 0.000 2.458 100 N HA 0.081 4.874 4.740 0.087 0.000 0.258 100 N C 0.734 176.298 175.510 0.089 0.000 1.219 100 N CA 0.781 53.853 53.050 0.036 0.000 0.902 100 N CB 0.245 38.727 38.487 -0.009 0.000 1.076 100 N HN 0.255 nan 8.380 nan 0.000 0.455 101 N N 1.021 119.768 118.700 0.079 0.000 2.756 101 N HA -0.220 4.572 4.740 0.087 0.000 0.248 101 N C -1.294 174.187 175.510 -0.048 0.000 1.062 101 N CA 0.416 53.414 53.050 -0.086 0.000 0.696 101 N CB -1.111 37.242 38.487 -0.225 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.374 121.792 120.400 0.029 0.000 2.551 102 D HA 0.420 5.112 4.640 0.087 0.000 0.223 102 D C 0.026 176.225 176.300 -0.168 0.000 1.144 102 D CA 0.108 54.118 54.000 0.016 0.000 1.025 102 D CB -0.217 40.710 40.800 0.212 0.000 1.085 102 D HN 0.501 nan 8.370 nan 0.000 0.506 103 I N 2.162 122.557 120.570 -0.291 0.000 2.775 103 I HA 0.402 4.625 4.170 0.087 0.000 0.295 103 I C -1.834 174.238 176.117 -0.075 0.000 1.287 103 I CA -0.850 60.317 61.300 -0.221 0.000 1.029 103 I CB 1.771 39.515 38.000 -0.426 0.000 1.282 103 I HN 0.171 nan 8.210 nan 0.000 0.426 104 M N 7.632 127.282 119.600 0.084 0.000 2.470 104 M HA 0.540 5.072 4.480 0.087 0.000 0.285 104 M C -2.309 174.153 176.300 0.270 0.000 1.213 104 M CA -0.625 54.801 55.300 0.212 0.000 0.901 104 M CB 2.352 35.012 32.600 0.100 0.000 1.718 104 M HN 0.532 nan 8.290 nan 0.000 0.469 105 L N 4.427 125.846 121.223 0.326 0.000 2.325 105 L HA 0.654 5.046 4.340 0.087 0.000 0.278 105 L C -1.055 176.028 176.870 0.355 0.000 1.023 105 L CA -0.712 54.312 54.840 0.307 0.000 0.811 105 L CB 2.051 44.215 42.059 0.174 0.000 1.249 105 L HN 0.670 nan 8.230 nan 0.000 0.431 106 I N 2.854 123.620 120.570 0.327 0.000 2.466 106 I HA 0.343 4.566 4.170 0.087 0.000 0.289 106 I C -0.396 175.669 176.117 -0.087 0.000 1.026 106 I CA -0.599 60.782 61.300 0.136 0.000 1.078 106 I CB 2.043 40.090 38.000 0.078 0.000 1.249 106 I HN 0.494 nan 8.210 nan 0.000 0.429 107 K N 6.904 127.027 120.400 -0.461 0.000 2.156 107 K HA 0.589 4.961 4.320 0.087 0.000 0.271 107 K C -0.954 175.351 176.600 -0.492 0.000 0.995 107 K CA -0.596 55.092 56.287 -0.997 0.000 0.890 107 K CB 1.115 32.722 32.500 -1.489 0.000 1.073 107 K HN 0.554 nan 8.250 nan 0.000 0.454 108 L N 4.787 125.753 121.223 -0.428 0.000 2.371 108 L HA 0.183 4.576 4.340 0.087 0.000 0.272 108 L C 1.365 178.110 176.870 -0.208 0.000 1.124 108 L CA -0.307 54.394 54.840 -0.231 0.000 0.816 108 L CB 0.883 42.849 42.059 -0.154 0.000 1.129 108 L HN 0.728 nan 8.230 nan 0.000 0.448 109 K N 0.886 121.206 120.400 -0.134 0.000 2.147 109 K HA -0.082 4.290 4.320 0.087 0.000 0.205 109 K C 0.509 177.059 176.600 -0.084 0.000 1.049 109 K CA 1.080 57.306 56.287 -0.102 0.000 0.936 109 K CB 0.078 32.538 32.500 -0.066 0.000 0.722 109 K HN 0.779 nan 8.250 nan 0.000 0.446 110 S N -0.937 114.719 115.700 -0.074 0.000 2.569 110 S HA 0.629 5.151 4.470 0.087 0.000 0.280 110 S C -0.738 173.830 174.600 -0.053 0.000 1.111 110 S CA -1.201 56.967 58.200 -0.054 0.000 0.887 110 S CB 2.095 65.275 63.200 -0.033 0.000 1.095 110 S HN 0.121 nan 8.310 nan 0.000 0.476 111 A N 1.637 124.434 122.820 -0.038 0.000 2.488 111 A HA 0.645 5.017 4.320 0.087 0.000 0.249 111 A C 0.858 178.437 177.584 -0.009 0.000 1.083 111 A CA -0.026 51.997 52.037 -0.023 0.000 0.768 111 A CB -0.690 18.307 19.000 -0.005 0.000 1.017 111 A HN 1.720 nan 8.150 nan 0.000 0.496 112 A N 2.560 125.381 122.820 0.001 0.000 2.483 112 A HA 0.439 4.812 4.320 0.087 0.000 0.238 112 A C 0.898 178.491 177.584 0.015 0.000 1.070 112 A CA 0.527 52.571 52.037 0.013 0.000 0.770 112 A CB -0.005 19.012 19.000 0.029 0.000 1.008 112 A HN 1.434 nan 8.150 nan 0.000 0.497 113 S N 2.097 117.803 115.700 0.010 0.000 2.422 113 S HA 0.422 4.944 4.470 0.087 0.000 0.283 113 S C -0.170 174.441 174.600 0.018 0.000 1.163 113 S CA -0.514 57.692 58.200 0.010 0.000 1.054 113 S CB -0.806 62.394 63.200 0.001 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.499 114 L N 5.760 126.997 121.223 0.024 0.000 2.326 114 L HA 0.499 4.891 4.340 0.087 0.000 0.278 114 L C 0.260 177.146 176.870 0.026 0.000 1.092 114 L CA -0.600 54.260 54.840 0.032 0.000 0.810 114 L CB 0.632 42.715 42.059 0.040 0.000 1.153 114 L HN 0.823 nan 8.230 nan 0.000 0.439 115 N N -0.914 117.803 118.700 0.028 0.000 3.344 115 N HA 0.160 4.953 4.740 0.087 0.000 0.296 115 N C 0.316 175.842 175.510 0.027 0.000 1.571 115 N CA -0.253 52.810 53.050 0.022 0.000 0.844 115 N CB 0.510 39.006 38.487 0.014 0.000 1.718 115 N HN 0.309 nan 8.380 nan 0.000 0.589 116 S N -0.834 114.880 115.700 0.022 0.000 2.419 116 S HA -0.078 4.445 4.470 0.087 0.000 0.233 116 S C 1.228 175.842 174.600 0.024 0.000 1.016 116 S CA 0.721 58.935 58.200 0.025 0.000 0.974 116 S CB -0.410 62.801 63.200 0.019 0.000 0.786 116 S HN 0.559 nan 8.310 nan 0.000 0.492 117 R N -0.048 120.463 120.500 0.019 0.000 2.265 117 R HA 0.346 4.738 4.340 0.087 0.000 0.194 117 R C -0.662 175.650 176.300 0.021 0.000 0.931 117 R CA 0.176 56.285 56.100 0.015 0.000 1.032 117 R CB 0.673 30.980 30.300 0.012 0.000 0.980 117 R HN 0.265 nan 8.270 nan 0.000 0.497 118 V N 1.190 121.123 119.914 0.032 0.000 2.419 118 V HA 0.635 4.808 4.120 0.087 0.000 0.287 118 V C -0.773 175.357 176.094 0.061 0.000 1.017 118 V CA -0.763 61.565 62.300 0.046 0.000 0.844 118 V CB 1.382 33.230 31.823 0.042 0.000 1.011 118 V HN 0.177 nan 8.190 nan 0.000 0.429 119 A N 3.447 126.320 122.820 0.088 0.000 2.549 119 A HA 0.898 5.270 4.320 0.087 0.000 0.297 119 A C -0.090 177.586 177.584 0.154 0.000 1.061 119 A CA -0.431 51.670 52.037 0.107 0.000 0.690 119 A CB 1.960 21.025 19.000 0.107 0.000 1.287 119 A HN 0.926 nan 8.150 nan 0.000 0.402 120 S N 0.436 116.210 115.700 0.124 0.000 2.603 120 S HA 0.629 5.151 4.470 0.087 0.000 0.268 120 S C -0.124 174.539 174.600 0.105 0.000 1.317 120 S CA -0.262 58.012 58.200 0.123 0.000 1.012 120 S CB 0.868 64.120 63.200 0.086 0.000 0.926 120 S HN 1.174 nan 8.310 nan 0.000 0.539 121 I N 1.251 121.842 120.570 0.036 0.000 2.441 121 I HA 0.407 4.630 4.170 0.087 0.000 0.295 121 I C -0.053 176.014 176.117 -0.082 0.000 0.994 121 I CA -0.148 61.077 61.300 -0.125 0.000 1.144 121 I CB 1.739 39.433 38.000 -0.511 0.000 1.314 121 I HN 0.783 nan 8.210 nan 0.000 0.445 122 S N 6.762 122.416 115.700 -0.077 0.000 2.560 122 S HA 0.352 4.875 4.470 0.087 0.000 0.284 122 S C -0.007 174.563 174.600 -0.050 0.000 1.327 122 S CA -0.430 57.742 58.200 -0.047 0.000 1.055 122 S CB 0.162 63.339 63.200 -0.037 0.000 0.868 122 S HN 0.463 nan 8.310 nan 0.000 0.506 123 L N 4.392 125.601 121.223 -0.024 0.000 2.436 123 L HA 0.320 4.712 4.340 0.087 0.000 0.265 123 L C -1.809 175.056 176.870 -0.008 0.000 1.168 123 L CA -1.884 52.952 54.840 -0.007 0.000 0.815 123 L CB 0.068 42.130 42.059 0.006 0.000 1.109 123 L HN 0.394 nan 8.230 nan 0.000 0.462 124 P HA 0.095 nan 4.420 nan 0.000 0.274 124 P C 0.144 177.442 177.300 -0.003 0.000 1.231 124 P CA -0.362 62.733 63.100 -0.007 0.000 0.790 124 P CB 0.828 32.526 31.700 -0.004 0.000 0.951 125 T N -2.991 111.556 114.554 -0.011 0.000 3.014 125 T HA 0.168 4.570 4.350 0.087 0.000 0.250 125 T C 0.709 175.401 174.700 -0.012 0.000 1.060 125 T CA 0.228 62.322 62.100 -0.009 0.000 1.040 125 T CB -0.279 68.582 68.868 -0.012 0.000 0.971 125 T HN 0.589 nan 8.240 nan 0.000 0.497 126 S N -0.380 115.308 115.700 -0.019 0.000 2.588 126 S HA 0.602 5.125 4.470 0.087 0.000 0.275 126 S C -0.397 174.181 174.600 -0.037 0.000 1.130 126 S CA -1.025 57.160 58.200 -0.026 0.000 0.855 126 S CB 0.982 64.165 63.200 -0.029 0.000 1.116 126 S HN 0.354 nan 8.310 nan 0.000 0.472 127 c N 2.220 120.794 118.600 -0.044 0.000 2.676 127 c HA 0.718 5.340 4.570 0.087 0.000 0.416 127 c C 1.473 175.502 174.090 -0.101 0.000 1.299 127 c CA 0.029 56.316 56.329 -0.070 0.000 2.048 127 c CB -0.572 41.900 42.510 -0.064 0.000 2.713 127 c HN 1.056 nan 8.230 nan 0.000 0.624 128 A N 2.939 125.663 122.820 -0.162 0.000 2.287 128 A HA 0.617 4.990 4.320 0.087 0.000 0.273 128 A C 0.251 177.720 177.584 -0.190 0.000 1.091 128 A CA -0.111 51.818 52.037 -0.180 0.000 0.817 128 A CB 0.281 19.139 19.000 -0.237 0.000 1.069 128 A HN 0.879 nan 8.150 nan 0.000 0.492 129 S N -0.308 115.302 115.700 -0.151 0.000 2.638 129 S HA 0.632 5.155 4.470 0.087 0.000 0.298 129 S C 0.377 174.899 174.600 -0.130 0.000 1.111 129 S CA -0.067 58.059 58.200 -0.122 0.000 1.027 129 S CB 1.540 64.693 63.200 -0.079 0.000 1.064 129 S HN 1.335 nan 8.310 nan 0.000 0.525 130 A N 0.650 123.411 122.820 -0.098 0.000 2.565 130 A HA 0.464 4.836 4.320 0.087 0.000 0.237 130 A C 1.497 179.042 177.584 -0.064 0.000 1.053 130 A CA 0.629 52.623 52.037 -0.073 0.000 0.755 130 A CB -1.149 17.828 19.000 -0.039 0.000 0.980 130 A HN 1.826 nan 8.150 nan 0.000 0.506 131 G N 1.668 110.429 108.800 -0.065 0.000 2.254 131 G HA2 -0.205 3.807 3.960 0.087 0.000 0.225 131 G HA3 -0.205 3.807 3.960 0.087 0.000 0.225 131 G C 0.508 175.372 174.900 -0.060 0.000 1.003 131 G CA 0.327 45.394 45.100 -0.055 0.000 0.622 131 G HN 1.294 nan 8.290 nan 0.000 0.507 132 T N 1.944 116.452 114.554 -0.077 0.000 2.888 132 T HA 0.400 4.803 4.350 0.087 0.000 0.301 132 T C 0.389 175.047 174.700 -0.070 0.000 1.001 132 T CA 0.614 62.668 62.100 -0.075 0.000 1.147 132 T CB 1.497 70.304 68.868 -0.102 0.000 0.931 132 T HN 0.566 nan 8.240 nan 0.000 0.541 133 Q N 1.756 121.529 119.800 -0.044 0.000 2.288 133 Q HA 0.398 4.790 4.340 0.087 0.000 0.254 133 Q C -1.083 174.901 176.000 -0.026 0.000 0.932 133 Q CA -0.504 55.283 55.803 -0.028 0.000 0.902 133 Q CB 0.402 29.140 28.738 0.001 0.000 1.203 133 Q HN 0.782 nan 8.270 nan 0.000 0.415 134 c N 2.949 121.537 118.600 -0.021 0.000 2.971 134 c HA 0.602 5.225 4.570 0.087 0.000 0.310 134 c C -1.055 173.045 174.090 0.016 0.000 1.285 134 c CA -0.995 55.324 56.329 -0.017 0.000 1.593 134 c CB 1.301 43.782 42.510 -0.049 0.000 2.076 134 c HN 0.879 nan 8.230 nan 0.000 0.472 135 L N 2.292 123.533 121.223 0.030 0.000 2.287 135 L HA 0.721 5.113 4.340 0.087 0.000 0.287 135 L C -0.830 176.057 176.870 0.028 0.000 1.022 135 L CA 0.044 54.918 54.840 0.056 0.000 0.814 135 L CB 0.343 42.459 42.059 0.095 0.000 1.217 135 L HN 0.574 nan 8.230 nan 0.000 0.420 136 I N 4.287 124.858 120.570 0.001 0.000 2.441 136 I HA 0.643 4.865 4.170 0.087 0.000 0.295 136 I C -0.305 175.783 176.117 -0.048 0.000 0.994 136 I CA -0.327 60.964 61.300 -0.016 0.000 1.144 136 I CB 1.960 39.946 38.000 -0.024 0.000 1.314 136 I HN 0.734 nan 8.210 nan 0.000 0.445 137 S N 3.246 118.913 115.700 -0.055 0.000 2.579 137 S HA 1.003 5.526 4.470 0.087 0.000 0.272 137 S C -0.566 173.926 174.600 -0.180 0.000 1.141 137 S CA -0.700 57.396 58.200 -0.174 0.000 0.843 137 S CB 2.433 65.490 63.200 -0.239 0.000 1.122 137 S HN 1.148 nan 8.310 nan 0.000 0.468 138 G N -0.203 108.398 108.800 -0.331 0.000 2.316 138 G HA2 0.382 4.395 3.960 0.087 0.000 0.296 138 G HA3 0.382 4.395 3.960 0.087 0.000 0.296 138 G C -1.440 173.244 174.900 -0.360 0.000 1.399 138 G CA -0.793 44.139 45.100 -0.280 0.000 0.833 138 G HN 0.642 nan 8.290 nan 0.000 0.565 139 W N 1.238 122.499 121.300 -0.064 0.000 3.067 139 W HA 0.402 5.077 4.660 0.026 0.000 0.417 139 W C 1.049 177.588 176.519 0.032 0.000 1.029 139 W CA -0.109 57.159 57.345 -0.129 0.000 1.992 139 W CB 0.843 30.029 29.460 -0.456 0.000 1.122 139 W HN 0.804 nan 8.180 nan 0.000 0.681 140 G N 1.133 110.063 108.800 0.216 0.000 2.621 140 G HA2 -0.060 3.952 3.960 0.087 0.000 0.271 140 G HA3 -0.060 3.952 3.960 0.087 0.000 0.271 140 G C 0.097 174.882 174.900 -0.193 0.000 1.236 140 G CA -0.428 44.769 45.100 0.161 0.000 0.958 140 G HN -0.061 nan 8.290 nan 0.000 0.512 141 N N -0.725 117.651 118.700 -0.540 0.000 2.293 141 N HA -0.043 4.749 4.740 0.087 0.000 0.253 141 N C 1.526 176.866 175.510 -0.283 0.000 1.248 141 N CA 0.860 53.490 53.050 -0.700 0.000 0.845 141 N CB 0.885 39.074 38.487 -0.497 0.000 1.073 141 N HN 0.496 nan 8.380 nan 0.000 0.464 142 T N -0.838 113.581 114.554 -0.225 0.000 3.069 142 T HA 0.231 4.633 4.350 0.087 0.000 0.252 142 T C 0.198 174.854 174.700 -0.072 0.000 1.053 142 T CA 0.011 62.046 62.100 -0.109 0.000 0.964 142 T CB 0.251 69.075 68.868 -0.075 0.000 1.005 142 T HN 0.183 nan 8.240 nan 0.000 0.532 143 K N 1.996 122.347 120.400 -0.082 0.000 2.207 143 K HA 0.476 4.849 4.320 0.087 0.000 0.255 143 K C 0.965 177.549 176.600 -0.027 0.000 0.941 143 K CA -0.302 55.960 56.287 -0.041 0.000 0.825 143 K CB 1.879 34.361 32.500 -0.030 0.000 1.119 143 K HN 0.219 nan 8.250 nan 0.000 0.430 144 S N -0.554 115.141 115.700 -0.008 0.000 2.501 144 S HA -0.074 4.448 4.470 0.087 0.000 0.220 144 S C 1.323 175.930 174.600 0.012 0.000 0.997 144 S CA 0.915 59.119 58.200 0.005 0.000 0.919 144 S CB 0.012 63.219 63.200 0.011 0.000 0.778 144 S HN 0.570 nan 8.310 nan 0.000 0.523 145 S N 0.839 116.544 115.700 0.009 0.000 2.891 145 S HA 0.489 5.012 4.470 0.087 0.000 0.247 145 S C 1.369 175.979 174.600 0.018 0.000 1.063 145 S CA 0.129 58.339 58.200 0.015 0.000 0.857 145 S CB -1.071 62.138 63.200 0.014 0.000 0.800 145 S HN 0.582 nan 8.310 nan 0.000 0.540 146 G N 1.156 109.965 108.800 0.014 0.000 2.485 146 G HA2 0.498 4.510 3.960 0.087 0.000 0.260 146 G HA3 0.498 4.510 3.960 0.087 0.000 0.260 146 G C -0.940 173.973 174.900 0.022 0.000 1.459 146 G CA -0.106 45.006 45.100 0.020 0.000 1.060 146 G HN 0.376 nan 8.290 nan 0.000 0.546 147 T N -0.368 114.208 114.554 0.037 0.000 2.937 147 T HA 0.556 4.959 4.350 0.087 0.000 0.297 147 T C -0.890 173.846 174.700 0.060 0.000 0.991 147 T CA -0.254 61.879 62.100 0.055 0.000 0.990 147 T CB 1.422 70.379 68.868 0.148 0.000 0.991 147 T HN 0.574 nan 8.240 nan 0.000 0.440 148 S N 2.846 118.536 115.700 -0.016 0.000 2.668 148 S HA 0.581 5.104 4.470 0.087 0.000 0.277 148 S C -1.710 172.850 174.600 -0.067 0.000 1.170 148 S CA -0.597 57.622 58.200 0.031 0.000 0.994 148 S CB 0.536 63.743 63.200 0.012 0.000 1.051 148 S HN 0.576 nan 8.310 nan 0.000 0.484 149 Y N 4.980 125.313 120.300 0.054 0.000 2.328 149 Y HA 0.471 5.071 4.550 0.083 0.000 0.337 149 Y C -1.612 174.329 175.900 0.068 0.000 1.008 149 Y CA -1.514 56.629 58.100 0.071 0.000 1.129 149 Y CB 1.226 39.735 38.460 0.081 0.000 1.185 149 Y HN 0.516 nan 8.280 nan 0.000 0.476 150 P HA 0.142 nan 4.420 nan 0.000 0.279 150 P C -0.512 176.908 177.300 0.200 0.000 1.252 150 P CA -0.279 62.904 63.100 0.138 0.000 0.811 150 P CB 1.736 33.484 31.700 0.080 0.000 1.035 151 D N -0.511 119.987 120.400 0.163 0.000 2.338 151 D HA 0.034 4.726 4.640 0.087 0.000 0.208 151 D C 0.803 177.268 176.300 0.276 0.000 0.997 151 D CA 0.691 54.790 54.000 0.164 0.000 0.880 151 D CB 0.447 41.302 40.800 0.092 0.000 0.980 151 D HN 0.253 nan 8.370 nan 0.000 0.509 152 V N -0.141 119.914 119.914 0.235 0.000 2.837 152 V HA 0.400 4.572 4.120 0.087 0.000 0.310 152 V C 0.117 176.253 176.094 0.071 0.000 1.059 152 V CA -1.205 61.236 62.300 0.235 0.000 1.004 152 V CB 1.697 33.580 31.823 0.101 0.000 1.045 152 V HN -0.134 nan 8.190 nan 0.000 0.465 153 L N 3.187 124.322 121.223 -0.147 0.000 2.455 153 L HA 0.408 4.800 4.340 0.087 0.000 0.272 153 L C 0.206 176.795 176.870 -0.468 0.000 1.174 153 L CA 0.642 55.030 54.840 -0.753 0.000 0.869 153 L CB -0.020 41.543 42.059 -0.827 0.000 1.130 153 L HN 0.746 nan 8.230 nan 0.000 0.474 154 K N 3.985 124.088 120.400 -0.496 0.000 2.156 154 K HA 0.540 4.913 4.320 0.087 0.000 0.250 154 K C -1.122 175.210 176.600 -0.446 0.000 0.955 154 K CA -0.446 55.614 56.287 -0.379 0.000 0.855 154 K CB 1.736 34.087 32.500 -0.249 0.000 1.101 154 K HN 0.612 nan 8.250 nan 0.000 0.434 155 c N 1.613 119.854 118.600 -0.599 0.000 2.707 155 c HA 0.673 5.296 4.570 0.087 0.000 0.313 155 c C -1.106 172.664 174.090 -0.533 0.000 1.209 155 c CA -0.813 55.110 56.329 -0.675 0.000 1.635 155 c CB 1.416 43.262 42.510 -1.106 0.000 2.206 155 c HN 0.742 nan 8.230 nan 0.000 0.485 156 L N 2.669 123.787 121.223 -0.174 0.000 2.505 156 L HA 0.515 4.907 4.340 0.087 0.000 0.266 156 L C -0.946 176.021 176.870 0.163 0.000 0.954 156 L CA -0.185 54.701 54.840 0.076 0.000 0.852 156 L CB 1.149 43.253 42.059 0.076 0.000 1.282 156 L HN 0.620 nan 8.230 nan 0.000 0.403 157 K N 4.110 124.672 120.400 0.270 0.000 2.227 157 K HA 0.849 5.222 4.320 0.087 0.000 0.280 157 K C -0.850 175.890 176.600 0.233 0.000 1.041 157 K CA -0.295 56.115 56.287 0.204 0.000 0.905 157 K CB 1.491 34.102 32.500 0.184 0.000 1.068 157 K HN 0.728 nan 8.250 nan 0.000 0.470 158 A N 4.423 127.315 122.820 0.121 0.000 2.520 158 A HA 0.558 4.931 4.320 0.087 0.000 0.298 158 A C -2.796 174.723 177.584 -0.109 0.000 1.051 158 A CA -1.551 50.488 52.037 0.002 0.000 0.690 158 A CB 1.445 20.448 19.000 0.005 0.000 1.281 158 A HN 0.433 nan 8.150 nan 0.000 0.402 159 P HA 0.436 nan 4.420 nan 0.000 0.282 159 P C -0.437 176.788 177.300 -0.125 0.000 1.249 159 P CA -0.189 62.816 63.100 -0.158 0.000 0.806 159 P CB 0.772 32.367 31.700 -0.174 0.000 0.984 160 I N 2.573 123.094 120.570 -0.082 0.000 2.618 160 I HA 0.026 4.248 4.170 0.087 0.000 0.284 160 I C 0.931 177.033 176.117 -0.025 0.000 1.146 160 I CA 0.028 61.309 61.300 -0.032 0.000 1.425 160 I CB -0.031 37.870 38.000 -0.165 0.000 1.383 160 I HN 0.129 nan 8.210 nan 0.000 0.562 161 L N 5.293 126.541 121.223 0.041 0.000 2.399 161 L HA 0.332 4.724 4.340 0.087 0.000 0.265 161 L C 0.678 177.570 176.870 0.037 0.000 1.089 161 L CA -0.691 54.163 54.840 0.023 0.000 0.802 161 L CB 1.282 43.362 42.059 0.034 0.000 1.180 161 L HN 0.675 nan 8.230 nan 0.000 0.454 162 S N -0.924 114.789 115.700 0.021 0.000 2.568 162 S HA 0.004 4.526 4.470 0.087 0.000 0.282 162 S C 0.507 175.137 174.600 0.049 0.000 1.338 162 S CA -0.645 57.568 58.200 0.023 0.000 1.045 162 S CB 0.863 64.071 63.200 0.013 0.000 0.873 162 S HN 0.584 nan 8.310 nan 0.000 0.516 163 D N 1.825 122.255 120.400 0.050 0.000 2.144 163 D HA -0.112 4.580 4.640 0.087 0.000 0.199 163 D C 2.301 178.638 176.300 0.061 0.000 0.984 163 D CA 1.827 55.868 54.000 0.069 0.000 0.834 163 D CB -0.609 40.228 40.800 0.061 0.000 0.955 163 D HN 0.768 nan 8.370 nan 0.000 0.465 164 S N 0.433 116.158 115.700 0.043 0.000 2.368 164 S HA -0.175 4.347 4.470 0.087 0.000 0.225 164 S C 2.138 176.761 174.600 0.038 0.000 1.030 164 S CA 1.697 59.919 58.200 0.038 0.000 0.999 164 S CB -0.544 62.671 63.200 0.025 0.000 0.844 164 S HN 0.287 nan 8.310 nan 0.000 0.459 165 S N 0.575 116.296 115.700 0.034 0.000 2.406 165 S HA -0.094 4.429 4.470 0.087 0.000 0.228 165 S C 2.119 176.743 174.600 0.040 0.000 1.020 165 S CA 0.729 58.945 58.200 0.027 0.000 0.965 165 S CB -1.289 61.922 63.200 0.017 0.000 0.798 165 S HN 0.681 nan 8.310 nan 0.000 0.488 166 c N 2.135 120.778 118.600 0.071 0.000 2.436 166 c HA 0.047 4.669 4.570 0.087 0.000 0.277 166 c C 2.736 176.916 174.090 0.150 0.000 1.241 166 c CA 1.277 57.677 56.329 0.118 0.000 1.721 166 c CB -1.219 41.367 42.510 0.125 0.000 2.043 166 c HN 0.669 nan 8.230 nan 0.000 0.472 167 K N 0.487 120.958 120.400 0.118 0.000 2.097 167 K HA -0.105 4.268 4.320 0.087 0.000 0.206 167 K C 2.219 178.875 176.600 0.094 0.000 1.049 167 K CA 1.814 58.174 56.287 0.122 0.000 0.933 167 K CB -0.238 32.316 32.500 0.090 0.000 0.717 167 K HN 0.448 nan 8.250 nan 0.000 0.442 168 S N 0.798 116.529 115.700 0.052 0.000 2.402 168 S HA -0.118 4.404 4.470 0.087 0.000 0.229 168 S C 2.068 176.655 174.600 -0.023 0.000 1.021 168 S CA 1.148 59.358 58.200 0.018 0.000 0.974 168 S CB -0.129 63.075 63.200 0.006 0.000 0.800 168 S HN 0.429 nan 8.310 nan 0.000 0.484 169 A N 0.024 122.809 122.820 -0.060 0.000 1.929 169 A HA 0.054 4.426 4.320 0.087 0.000 0.216 169 A C 0.411 177.758 177.584 -0.395 0.000 1.176 169 A CA 0.944 52.824 52.037 -0.262 0.000 0.628 169 A CB -0.272 18.522 19.000 -0.343 0.000 0.816 169 A HN 0.528 nan 8.150 nan 0.000 0.444 170 Y N -0.502 119.833 120.300 0.058 0.000 2.584 170 Y HA 0.343 4.946 4.550 0.088 0.000 0.358 170 Y C -2.729 173.237 175.900 0.111 0.000 1.028 170 Y CA -3.246 54.924 58.100 0.117 0.000 1.148 170 Y CB 0.367 38.941 38.460 0.191 0.000 1.126 170 Y HN 0.096 nan 8.280 nan 0.000 0.658 171 P HA 0.063 nan 4.420 nan 0.000 0.262 171 P C 1.017 178.394 177.300 0.128 0.000 1.182 171 P CA 1.478 64.650 63.100 0.120 0.000 0.761 171 P CB 0.739 32.483 31.700 0.072 0.000 0.795 172 G N 2.886 111.748 108.800 0.104 0.000 2.155 172 G HA2 -0.319 3.694 3.960 0.087 0.000 0.257 172 G HA3 -0.319 3.694 3.960 0.087 0.000 0.257 172 G C 0.632 175.580 174.900 0.080 0.000 0.983 172 G CA 0.428 45.574 45.100 0.076 0.000 0.676 172 G HN 0.591 nan 8.290 nan 0.000 0.528 173 Q N -1.116 118.771 119.800 0.145 0.000 2.245 173 Q HA 0.348 4.740 4.340 0.087 0.000 0.250 173 Q C 0.665 176.802 176.000 0.229 0.000 0.830 173 Q CA -0.197 55.696 55.803 0.150 0.000 0.950 173 Q CB 1.094 29.968 28.738 0.226 0.000 1.124 173 Q HN 0.489 nan 8.270 nan 0.000 0.502 174 I N 2.896 123.601 120.570 0.224 0.000 2.312 174 I HA 0.148 4.371 4.170 0.087 0.000 0.291 174 I C 0.823 177.022 176.117 0.137 0.000 1.031 174 I CA 0.139 61.560 61.300 0.202 0.000 1.293 174 I CB 0.386 38.490 38.000 0.173 0.000 1.403 174 I HN 0.091 nan 8.210 nan 0.000 0.484 175 T N 1.611 116.244 114.554 0.132 0.000 2.884 175 T HA 0.231 4.634 4.350 0.087 0.000 0.277 175 T C 1.258 176.015 174.700 0.095 0.000 0.976 175 T CA -0.187 61.968 62.100 0.093 0.000 0.956 175 T CB 1.196 70.110 68.868 0.077 0.000 1.113 175 T HN 0.570 nan 8.240 nan 0.000 0.554 176 S N 0.097 115.837 115.700 0.068 0.000 2.547 176 S HA -0.044 4.478 4.470 0.087 0.000 0.235 176 S C 0.960 175.606 174.600 0.076 0.000 0.980 176 S CA 0.131 58.367 58.200 0.061 0.000 0.941 176 S CB -0.645 62.570 63.200 0.026 0.000 0.763 176 S HN 0.699 nan 8.310 nan 0.000 0.532 177 N N 0.859 119.620 118.700 0.101 0.000 2.251 177 N HA 0.368 5.160 4.740 0.087 0.000 0.217 177 N C -0.481 175.159 175.510 0.216 0.000 1.124 177 N CA 0.233 53.378 53.050 0.159 0.000 0.843 177 N CB 0.310 38.911 38.487 0.189 0.000 1.024 177 N HN 0.525 nan 8.380 nan 0.000 0.501 178 M N 0.361 120.073 119.600 0.187 0.000 2.518 178 M HA 0.460 4.993 4.480 0.087 0.000 0.300 178 M C -1.226 175.201 176.300 0.212 0.000 1.175 178 M CA -1.021 54.363 55.300 0.140 0.000 0.890 178 M CB 2.529 35.195 32.600 0.110 0.000 1.710 178 M HN -0.044 nan 8.290 nan 0.000 0.453 179 F N -0.806 119.188 119.950 0.073 0.000 2.613 179 F HA 0.850 5.427 4.527 0.084 0.000 0.314 179 F C -1.390 174.454 175.800 0.073 0.000 1.075 179 F CA -1.214 56.824 58.000 0.062 0.000 0.945 179 F CB 0.858 39.895 39.000 0.063 0.000 1.310 179 F HN 0.477 nan 8.300 nan 0.000 0.467 180 c N 2.323 121.075 118.600 0.254 0.000 2.365 180 c HA 0.949 5.572 4.570 0.087 0.000 0.351 180 c C 0.256 174.550 174.090 0.340 0.000 1.240 180 c CA 0.027 56.459 56.329 0.172 0.000 2.062 180 c CB 0.289 42.871 42.510 0.120 0.000 2.387 180 c HN 1.064 nan 8.230 nan 0.000 0.537 181 A N 2.101 125.114 122.820 0.321 0.000 2.539 181 A HA 0.990 5.362 4.320 0.087 0.000 0.296 181 A C -0.036 177.612 177.584 0.108 0.000 1.073 181 A CA 0.381 52.524 52.037 0.177 0.000 0.700 181 A CB 1.306 20.352 19.000 0.076 0.000 1.296 181 A HN 2.076 nan 8.150 nan 0.000 0.405 182 G N -0.446 108.287 108.800 -0.111 0.000 2.217 182 G HA2 0.311 4.323 3.960 0.087 0.000 0.173 182 G HA3 0.311 4.323 3.960 0.087 0.000 0.173 182 G C -1.600 172.987 174.900 -0.522 0.000 1.324 182 G CA -0.184 44.805 45.100 -0.185 0.000 1.225 182 G HN 1.352 nan 8.290 nan 0.000 0.494 183 Y N 0.413 120.748 120.300 0.058 0.000 2.332 183 Y HA 0.540 5.141 4.550 0.086 0.000 0.325 183 Y C 1.274 177.190 175.900 0.026 0.000 1.054 183 Y CA -0.807 57.315 58.100 0.038 0.000 1.119 183 Y CB 1.727 40.206 38.460 0.032 0.000 1.168 183 Y HN 0.430 nan 8.280 nan 0.000 0.439 184 L N 2.032 123.328 121.223 0.122 0.000 2.265 184 L HA -0.163 4.230 4.340 0.087 0.000 0.215 184 L C 2.255 179.166 176.870 0.069 0.000 1.117 184 L CA 1.274 56.154 54.840 0.066 0.000 0.782 184 L CB -0.076 42.001 42.059 0.031 0.000 0.914 184 L HN 0.732 nan 8.230 nan 0.000 0.441 185 E N 1.064 121.325 120.200 0.101 0.000 2.338 185 E HA -0.008 4.394 4.350 0.087 0.000 0.197 185 E C 1.073 177.706 176.600 0.054 0.000 1.007 185 E CA 0.841 57.281 56.400 0.066 0.000 0.849 185 E CB -0.173 29.562 29.700 0.059 0.000 0.774 185 E HN 0.367 nan 8.360 nan 0.000 0.506 186 G N -0.291 108.559 108.800 0.083 0.000 2.757 186 G HA2 0.021 4.034 3.960 0.087 0.000 0.638 186 G HA3 0.021 4.034 3.960 0.087 0.000 0.638 186 G C 0.708 175.632 174.900 0.039 0.000 1.344 186 G CA 0.548 45.687 45.100 0.064 0.000 0.855 186 G HN 0.999 nan 8.290 nan 0.000 0.537 187 G N -1.473 107.344 108.800 0.028 0.000 2.268 187 G HA2 -0.159 3.854 3.960 0.087 0.000 0.240 187 G HA3 -0.159 3.854 3.960 0.087 0.000 0.240 187 G C 0.269 175.166 174.900 -0.005 0.000 1.010 187 G CA 1.478 46.577 45.100 -0.002 0.000 0.618 187 G HN 1.385 nan 8.290 nan 0.000 0.516 188 K N 0.585 121.004 120.400 0.031 0.000 2.578 188 K HA 0.596 4.969 4.320 0.087 0.000 0.250 188 K C -1.686 175.022 176.600 0.180 0.000 0.955 188 K CA -0.717 55.609 56.287 0.065 0.000 0.825 188 K CB 2.230 34.699 32.500 -0.052 0.000 1.151 188 K HN 0.168 nan 8.250 nan 0.000 0.432 189 D N 0.462 120.944 120.400 0.136 0.000 2.710 189 D HA 0.120 4.813 4.640 0.087 0.000 0.276 189 D C -0.818 175.550 176.300 0.113 0.000 1.267 189 D CA -0.280 53.807 54.000 0.146 0.000 0.772 189 D CB 1.612 42.477 40.800 0.109 0.000 1.299 189 D HN 0.403 nan 8.370 nan 0.000 0.421 190 S N -0.285 115.499 115.700 0.141 0.000 2.655 190 S HA 0.742 5.265 4.470 0.087 0.000 0.265 190 S C 0.182 174.821 174.600 0.065 0.000 1.240 190 S CA -0.399 57.867 58.200 0.109 0.000 0.986 190 S CB 1.377 64.683 63.200 0.177 0.000 0.985 190 S HN 0.726 nan 8.310 nan 0.000 0.562 191 c N -0.666 117.972 118.600 0.062 0.000 3.293 191 c HA 0.501 5.123 4.570 0.087 0.000 0.362 191 c C -1.352 172.797 174.090 0.097 0.000 1.539 191 c CA -0.522 55.839 56.329 0.053 0.000 1.201 191 c CB 0.693 43.209 42.510 0.010 0.000 1.770 191 c HN 1.024 nan 8.230 nan 0.000 0.440 192 Q N 0.761 120.628 119.800 0.111 0.000 2.304 192 Q HA 0.391 4.783 4.340 0.087 0.000 0.315 192 Q C 1.074 177.240 176.000 0.277 0.000 1.075 192 Q CA 2.357 58.275 55.803 0.192 0.000 0.988 192 Q CB 0.121 28.982 28.738 0.205 0.000 1.146 192 Q HN 1.572 nan 8.270 nan 0.000 0.383 193 G N 2.525 111.529 108.800 0.340 0.000 2.258 193 G HA2 -0.254 3.759 3.960 0.087 0.000 0.233 193 G HA3 -0.254 3.759 3.960 0.087 0.000 0.233 193 G C 0.526 175.678 174.900 0.420 0.000 1.006 193 G CA 0.178 45.553 45.100 0.459 0.000 0.620 193 G HN 0.650 nan 8.290 nan 0.000 0.511 194 D N 1.151 121.719 120.400 0.279 0.000 2.348 194 D HA 0.187 4.880 4.640 0.087 0.000 0.211 194 D C 1.358 177.778 176.300 0.199 0.000 0.998 194 D CA 0.734 54.868 54.000 0.224 0.000 0.873 194 D CB 0.056 40.947 40.800 0.151 0.000 0.925 194 D HN 0.372 nan 8.370 nan 0.000 0.524 195 S N -0.332 115.491 115.700 0.206 0.000 2.599 195 S HA 0.233 4.756 4.470 0.087 0.000 0.303 195 S C 1.596 176.233 174.600 0.063 0.000 1.267 195 S CA 0.895 59.204 58.200 0.181 0.000 1.055 195 S CB 0.731 64.097 63.200 0.276 0.000 0.790 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.249 111.073 108.800 0.040 0.000 2.225 196 G HA2 -0.204 3.809 3.960 0.087 0.000 0.254 196 G HA3 -0.204 3.809 3.960 0.087 0.000 0.254 196 G C 0.450 175.395 174.900 0.075 0.000 0.988 196 G CA 0.048 45.152 45.100 0.007 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.527 197 G N 0.721 109.591 108.800 0.117 0.000 2.616 197 G HA2 0.602 4.615 3.960 0.087 0.000 0.268 197 G HA3 0.602 4.615 3.960 0.087 0.000 0.268 197 G C -1.957 173.030 174.900 0.145 0.000 1.213 197 G CA -0.263 44.919 45.100 0.137 0.000 0.926 197 G HN 0.349 nan 8.290 nan 0.000 0.523 198 P HA 0.337 nan 4.420 nan 0.000 0.282 198 P C -0.814 176.544 177.300 0.096 0.000 1.249 198 P CA -0.424 62.767 63.100 0.151 0.000 0.806 198 P CB 1.844 33.710 31.700 0.276 0.000 0.984 199 V N 3.395 123.340 119.914 0.051 0.000 2.376 199 V HA 0.244 4.417 4.120 0.087 0.000 0.287 199 V C 0.159 176.255 176.094 0.004 0.000 1.015 199 V CA -0.643 61.647 62.300 -0.018 0.000 0.834 199 V CB 1.805 33.564 31.823 -0.107 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.106 124.017 119.914 -0.005 0.000 2.495 200 V HA 0.512 4.685 4.120 0.087 0.000 0.298 200 V C -0.339 175.736 176.094 -0.031 0.000 1.031 200 V CA -0.315 61.955 62.300 -0.050 0.000 0.871 200 V CB 1.845 33.613 31.823 -0.092 0.000 0.988 200 V HN 0.987 nan 8.190 nan 0.000 0.432 201 c N 2.695 121.264 118.600 -0.051 0.000 2.381 201 c HA 0.500 5.122 4.570 0.087 0.000 0.328 201 c C 0.825 174.888 174.090 -0.046 0.000 1.190 201 c CA -0.871 55.428 56.329 -0.049 0.000 1.369 201 c CB 0.419 42.882 42.510 -0.079 0.000 2.029 201 c HN 1.020 nan 8.230 nan 0.000 0.448 202 S N 1.339 117.022 115.700 -0.028 0.000 3.549 202 S HA -0.122 4.400 4.470 0.087 0.000 0.366 202 S C 1.233 175.817 174.600 -0.027 0.000 1.012 202 S CA 1.619 59.805 58.200 -0.023 0.000 1.141 202 S CB -1.504 61.678 63.200 -0.029 0.000 0.910 202 S HN 2.468 nan 8.310 nan 0.000 0.471 203 G N -0.684 108.098 108.800 -0.030 0.000 2.148 203 G HA2 -0.303 3.710 3.960 0.087 0.000 0.254 203 G HA3 -0.303 3.710 3.960 0.087 0.000 0.254 203 G C -0.220 174.631 174.900 -0.083 0.000 0.981 203 G CA 0.632 45.706 45.100 -0.044 0.000 0.670 203 G HN 0.559 nan 8.290 nan 0.000 0.528 204 K N -0.409 119.939 120.400 -0.087 0.000 2.316 204 K HA 0.593 4.966 4.320 0.087 0.000 0.251 204 K C -0.367 176.170 176.600 -0.105 0.000 0.934 204 K CA -1.361 54.873 56.287 -0.088 0.000 0.802 204 K CB 2.199 34.665 32.500 -0.056 0.000 1.171 204 K HN 0.229 nan 8.250 nan 0.000 0.426 205 L N 3.783 124.943 121.223 -0.105 0.000 2.433 205 L HA 0.056 4.448 4.340 0.087 0.000 0.284 205 L C 0.917 177.793 176.870 0.011 0.000 1.120 205 L CA 0.762 55.558 54.840 -0.072 0.000 0.879 205 L CB 0.218 42.237 42.059 -0.067 0.000 1.232 205 L HN 0.431 nan 8.230 nan 0.000 0.454 206 Q N 3.586 123.405 119.800 0.032 0.000 2.391 206 Q HA 0.380 4.772 4.340 0.087 0.000 0.211 206 Q C 0.566 176.740 176.000 0.291 0.000 0.908 206 Q CA 0.640 56.492 55.803 0.082 0.000 0.920 206 Q CB 1.090 29.797 28.738 -0.052 0.000 1.056 206 Q HN 0.774 nan 8.270 nan 0.000 0.523 207 G N 0.153 109.126 108.800 0.290 0.000 2.672 207 G HA2 0.680 4.692 3.960 0.087 0.000 0.292 207 G HA3 0.680 4.692 3.960 0.087 0.000 0.292 207 G C -1.346 173.665 174.900 0.184 0.000 1.375 207 G CA -0.561 44.741 45.100 0.337 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.573 121.252 120.570 0.181 0.000 2.498 208 I HA 0.256 4.478 4.170 0.087 0.000 0.290 208 I C -0.029 176.237 176.117 0.249 0.000 1.032 208 I CA -1.102 60.301 61.300 0.171 0.000 1.073 208 I CB 2.462 40.525 38.000 0.105 0.000 1.251 208 I HN 0.155 nan 8.210 nan 0.000 0.426 209 V N 4.989 125.069 119.914 0.276 0.000 2.475 209 V HA -0.032 4.140 4.120 0.087 0.000 0.292 209 V C 0.837 176.997 176.094 0.110 0.000 1.003 209 V CA 0.777 63.207 62.300 0.217 0.000 1.120 209 V CB 0.598 32.551 31.823 0.216 0.000 0.937 209 V HN 0.980 nan 8.190 nan 0.000 0.476 210 S N 5.180 120.839 115.700 -0.067 0.000 3.142 210 S HA 0.347 4.869 4.470 0.087 0.000 0.223 210 S C 0.021 174.701 174.600 0.134 0.000 0.939 210 S CA 0.045 58.325 58.200 0.135 0.000 0.826 210 S CB 0.544 63.809 63.200 0.109 0.000 0.823 210 S HN 0.882 nan 8.310 nan 0.000 0.612 211 W N -0.108 121.014 121.300 -0.297 0.000 2.923 211 W HA 0.629 5.340 4.660 0.086 0.000 0.373 211 W C -0.552 175.775 176.519 -0.321 0.000 1.205 211 W CA -0.474 56.698 57.345 -0.287 0.000 1.180 211 W CB 0.331 29.620 29.460 -0.286 0.000 1.477 211 W HN 0.621 nan 8.180 nan 0.000 0.581 212 G N 0.042 108.877 108.800 0.058 0.000 2.338 212 G HA2 0.373 4.385 3.960 0.087 0.000 0.295 212 G HA3 0.373 4.385 3.960 0.087 0.000 0.295 212 G C -1.947 173.092 174.900 0.231 0.000 1.461 212 G CA -0.452 44.608 45.100 -0.066 0.000 0.817 212 G HN 0.728 nan 8.290 nan 0.000 0.556 213 S N 0.402 116.306 115.700 0.341 0.000 2.400 213 S HA 0.570 5.092 4.470 0.087 0.000 0.295 213 S C 1.263 175.960 174.600 0.162 0.000 1.113 213 S CA 1.473 59.843 58.200 0.283 0.000 1.064 213 S CB -0.378 63.024 63.200 0.337 0.000 0.990 213 S HN 2.555 nan 8.310 nan 0.000 0.502 214 G N 4.021 112.893 108.800 0.119 0.000 2.578 214 G HA2 -0.239 3.773 3.960 0.087 0.000 0.275 214 G HA3 -0.239 3.773 3.960 0.087 0.000 0.275 214 G C -0.285 174.659 174.900 0.073 0.000 1.271 214 G CA 0.012 45.162 45.100 0.082 0.000 0.941 214 G HN 1.258 nan 8.290 nan 0.000 0.564 215 c N -0.736 117.898 118.600 0.056 0.000 2.686 215 c HA 0.845 5.467 4.570 0.087 0.000 0.318 215 c C 1.112 175.230 174.090 0.046 0.000 1.160 215 c CA 0.747 57.105 56.329 0.048 0.000 1.396 215 c CB 0.592 43.122 42.510 0.034 0.000 1.924 215 c HN 2.708 nan 8.230 nan 0.000 0.471 216 A N 1.796 124.651 122.820 0.057 0.000 2.847 216 A HA -0.174 4.199 4.320 0.087 0.000 0.263 216 A C 0.258 177.871 177.584 0.048 0.000 1.391 216 A CA 0.972 53.044 52.037 0.059 0.000 0.866 216 A CB -1.587 17.438 19.000 0.042 0.000 1.057 216 A HN 0.857 nan 8.150 nan 0.000 0.673 217 Q N 0.070 119.898 119.800 0.047 0.000 2.299 217 Q HA 0.297 4.689 4.340 0.087 0.000 0.246 217 Q C 0.425 176.439 176.000 0.024 0.000 0.935 217 Q CA -0.167 55.656 55.803 0.033 0.000 0.887 217 Q CB 0.796 29.555 28.738 0.034 0.000 1.223 217 Q HN 0.598 nan 8.270 nan 0.000 0.439 218 K N 1.787 122.195 120.400 0.014 0.000 2.484 218 K HA -0.132 4.241 4.320 0.087 0.000 0.280 218 K C -0.261 176.327 176.600 -0.021 0.000 1.013 218 K CA 0.661 56.952 56.287 0.006 0.000 1.029 218 K CB -0.003 32.499 32.500 0.004 0.000 0.902 218 K HN 0.673 nan 8.250 nan 0.000 0.481 219 N N 1.774 120.457 118.700 -0.028 0.000 2.828 219 N HA -0.162 4.630 4.740 0.087 0.000 0.248 219 N C -1.213 174.194 175.510 -0.172 0.000 1.044 219 N CA 0.798 53.801 53.050 -0.080 0.000 0.851 219 N CB -0.286 38.153 38.487 -0.080 0.000 1.136 219 N HN 0.493 nan 8.380 nan 0.000 0.572 220 K N 0.065 120.398 120.400 -0.113 0.000 2.762 220 K HA 0.292 4.664 4.320 0.087 0.000 0.180 220 K C -2.556 174.074 176.600 0.050 0.000 1.067 220 K CA -1.250 54.953 56.287 -0.140 0.000 0.973 220 K CB 1.342 33.818 32.500 -0.040 0.000 1.290 220 K HN 0.152 nan 8.250 nan 0.000 0.604 221 P HA 0.073 nan 4.420 nan 0.000 0.274 221 P C 0.434 177.777 177.300 0.072 0.000 1.256 221 P CA -0.220 62.941 63.100 0.101 0.000 0.795 221 P CB 0.769 32.521 31.700 0.087 0.000 1.038 222 G N -0.154 108.652 108.800 0.009 0.000 2.432 222 G HA2 0.360 4.373 3.960 0.087 0.000 0.239 222 G HA3 0.360 4.373 3.960 0.087 0.000 0.239 222 G C -0.429 174.110 174.900 -0.602 0.000 1.291 222 G CA -0.287 44.638 45.100 -0.291 0.000 0.863 222 G HN 0.331 nan 8.290 nan 0.000 0.560 223 V N 2.397 121.634 119.914 -1.128 0.000 2.459 223 V HA 0.476 4.649 4.120 0.087 0.000 0.295 223 V C -0.893 174.409 176.094 -1.320 0.000 1.029 223 V CA -0.654 60.910 62.300 -1.227 0.000 0.874 223 V CB 1.036 31.699 31.823 -1.934 0.000 0.985 223 V HN 0.635 nan 8.190 nan 0.000 0.438 224 Y N 0.675 120.550 120.300 -0.708 0.000 2.462 224 Y HA 0.466 5.068 4.550 0.086 0.000 0.346 224 Y C 0.766 176.355 175.900 -0.518 0.000 0.976 224 Y CA -0.859 56.833 58.100 -0.680 0.000 1.044 224 Y CB 1.915 39.711 38.460 -1.107 0.000 1.230 224 Y HN 0.558 nan 8.280 nan 0.000 0.455 225 T N 2.749 117.266 114.554 -0.062 0.000 2.888 225 T HA 0.033 4.436 4.350 0.087 0.000 0.301 225 T C 0.112 174.945 174.700 0.220 0.000 1.001 225 T CA -0.351 61.794 62.100 0.075 0.000 1.147 225 T CB 0.136 69.033 68.868 0.049 0.000 0.931 225 T HN 0.399 nan 8.240 nan 0.000 0.541 226 K N 3.920 124.544 120.400 0.373 0.000 2.150 226 K HA 0.215 4.587 4.320 0.087 0.000 0.261 226 K C 1.046 177.918 176.600 0.454 0.000 1.127 226 K CA -0.329 56.262 56.287 0.506 0.000 0.989 226 K CB -0.199 32.553 32.500 0.419 0.000 1.475 226 K HN 0.396 nan 8.250 nan 0.000 0.391 227 V N 3.007 123.164 119.914 0.404 0.000 2.469 227 V HA -0.354 3.818 4.120 0.087 0.000 0.251 227 V C 2.305 178.581 176.094 0.304 0.000 1.064 227 V CA 1.879 64.405 62.300 0.376 0.000 1.066 227 V CB -1.023 30.944 31.823 0.240 0.000 0.667 227 V HN 0.989 nan 8.190 nan 0.000 0.461 228 c N 0.374 119.080 118.600 0.177 0.000 2.419 228 c HA -0.080 4.543 4.570 0.087 0.000 0.281 228 c C 2.343 176.453 174.090 0.033 0.000 1.336 228 c CA 0.569 56.948 56.329 0.083 0.000 1.770 228 c CB -1.663 40.863 42.510 0.027 0.000 1.929 228 c HN 0.563 nan 8.230 nan 0.000 0.509 229 N N 0.469 119.149 118.700 -0.033 0.000 2.453 229 N HA -0.026 4.767 4.740 0.087 0.000 0.183 229 N C 0.828 176.082 175.510 -0.427 0.000 1.041 229 N CA 1.229 54.095 53.050 -0.306 0.000 0.900 229 N CB -0.441 37.715 38.487 -0.551 0.000 0.961 229 N HN 0.778 nan 8.380 nan 0.000 0.443 230 Y N -1.208 119.176 120.300 0.140 0.000 2.481 230 Y HA 0.270 4.873 4.550 0.089 0.000 0.247 230 Y C 1.790 177.849 175.900 0.264 0.000 1.151 230 Y CA -0.293 57.959 58.100 0.253 0.000 1.238 230 Y CB 0.215 38.861 38.460 0.310 0.000 1.179 230 Y HN -0.204 nan 8.280 nan 0.000 0.524 231 V N -0.705 119.350 119.914 0.234 0.000 2.343 231 V HA -0.310 3.862 4.120 0.087 0.000 0.247 231 V C 2.468 178.630 176.094 0.112 0.000 1.051 231 V CA 2.344 64.732 62.300 0.146 0.000 1.036 231 V CB -0.636 31.234 31.823 0.078 0.000 0.654 231 V HN 0.479 nan 8.190 nan 0.000 0.451 232 S N -1.251 114.521 115.700 0.121 0.000 2.359 232 S HA -0.291 4.232 4.470 0.087 0.000 0.224 232 S C 1.690 176.369 174.600 0.131 0.000 1.035 232 S CA 2.174 60.431 58.200 0.096 0.000 1.018 232 S CB -0.507 62.748 63.200 0.091 0.000 0.876 232 S HN 0.740 nan 8.310 nan 0.000 0.448 233 W N 1.742 123.076 121.300 0.057 0.000 2.358 233 W HA -0.028 4.684 4.660 0.087 0.000 0.303 233 W C 1.751 178.273 176.519 0.005 0.000 1.208 233 W CA 1.444 58.825 57.345 0.059 0.000 1.274 233 W CB -0.576 28.990 29.460 0.176 0.000 1.138 233 W HN 0.323 nan 8.180 nan 0.000 0.515 234 I N 0.977 121.493 120.570 -0.090 0.000 2.127 234 I HA -0.366 3.857 4.170 0.087 0.000 0.241 234 I C 2.452 178.300 176.117 -0.449 0.000 1.075 234 I CA 1.915 62.958 61.300 -0.428 0.000 1.334 234 I CB -0.645 37.281 38.000 -0.123 0.000 1.040 234 I HN -0.062 nan 8.210 nan 0.000 0.405 235 K N 0.273 120.529 120.400 -0.240 0.000 2.057 235 K HA -0.252 4.120 4.320 0.087 0.000 0.207 235 K C 2.183 178.633 176.600 -0.250 0.000 1.049 235 K CA 1.566 57.721 56.287 -0.219 0.000 0.931 235 K CB -0.291 32.142 32.500 -0.111 0.000 0.714 235 K HN 0.420 nan 8.250 nan 0.000 0.440 236 Q N 0.772 120.442 119.800 -0.217 0.000 2.079 236 Q HA -0.145 4.247 4.340 0.087 0.000 0.200 236 Q C 1.601 177.434 176.000 -0.279 0.000 0.974 236 Q CA 1.885 57.578 55.803 -0.184 0.000 0.840 236 Q CB -0.172 28.508 28.738 -0.097 0.000 0.898 236 Q HN 0.177 nan 8.270 nan 0.000 0.430 237 T N 1.950 116.217 114.554 -0.479 0.000 2.708 237 T HA -0.096 4.306 4.350 0.087 0.000 0.266 237 T C 1.964 176.317 174.700 -0.578 0.000 1.037 237 T CA 1.543 63.299 62.100 -0.573 0.000 1.146 237 T CB -0.226 68.054 68.868 -0.980 0.000 0.865 237 T HN 0.285 nan 8.240 nan 0.000 0.435 238 I N 1.356 121.462 120.570 -0.773 0.000 2.208 238 I HA -0.197 4.026 4.170 0.087 0.000 0.245 238 I C 2.849 178.760 176.117 -0.342 0.000 1.097 238 I CA 1.111 61.888 61.300 -0.872 0.000 1.363 238 I CB -0.451 36.986 38.000 -0.939 0.000 1.051 238 I HN 0.196 nan 8.210 nan 0.000 0.413 239 A N -0.740 121.928 122.820 -0.252 0.000 2.125 239 A HA -0.123 4.249 4.320 0.087 0.000 0.219 239 A C 2.171 179.718 177.584 -0.061 0.000 1.156 239 A CA 1.797 53.763 52.037 -0.118 0.000 0.671 239 A CB -0.271 18.666 19.000 -0.104 0.000 0.794 239 A HN 0.388 nan 8.150 nan 0.000 0.459 240 S N -0.599 115.058 115.700 -0.073 0.000 2.730 240 S HA 0.232 4.755 4.470 0.087 0.000 0.244 240 S C 0.148 174.766 174.600 0.031 0.000 1.022 240 S CA -0.621 57.567 58.200 -0.020 0.000 1.014 240 S CB 0.021 63.202 63.200 -0.033 0.000 0.963 240 S HN 0.582 nan 8.310 nan 0.000 0.540 241 N N 0.000 118.753 118.700 0.089 0.000 1.763 241 N HA 0.000 4.792 4.740 0.087 0.000 0.220 241 N CA 0.000 53.182 53.050 0.219 0.000 0.885 241 N CB 0.000 38.666 38.487 0.298 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667