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 2g8t_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.098 176.117 -0.032 0.000 1.063 7 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 7 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 8 V N 4.147 124.058 119.914 -0.005 0.000 2.435 8 V HA 0.706 4.826 4.120 -0.000 0.000 0.290 8 V C 1.124 177.222 176.094 0.008 0.000 1.030 8 V CA 0.569 62.866 62.300 -0.006 0.000 0.881 8 V CB 1.416 33.240 31.823 0.003 0.000 0.983 8 V HN 1.136 nan 8.190 nan 0.000 0.445 9 G N 3.532 112.332 108.800 0.000 0.000 2.153 9 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.252 9 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.252 9 G C 0.511 175.430 174.900 0.030 0.000 0.994 9 G CA 0.318 45.420 45.100 0.004 0.000 0.698 9 G HN 1.285 nan 8.290 nan 0.000 0.521 10 G N -0.650 108.164 108.800 0.024 0.000 2.695 10 G HA2 0.853 4.813 3.960 -0.000 0.000 0.213 10 G HA3 0.853 4.813 3.960 -0.000 0.000 0.213 10 G C -0.297 174.671 174.900 0.113 0.000 1.406 10 G CA -0.344 44.779 45.100 0.039 0.000 1.049 10 G HN 1.391 nan 8.290 nan 0.000 0.573 11 Y N -3.556 116.724 120.300 -0.034 0.000 2.625 11 Y HA 0.637 5.186 4.550 -0.000 0.000 0.338 11 Y C -0.281 175.592 175.900 -0.045 0.000 1.123 11 Y CA -1.331 56.749 58.100 -0.034 0.000 1.046 11 Y CB 0.619 39.062 38.460 -0.028 0.000 1.299 11 Y HN 0.411 nan 8.280 nan 0.000 0.464 12 T N 1.849 116.441 114.554 0.064 0.000 2.784 12 T HA 0.066 4.415 4.350 -0.000 0.000 0.291 12 T C 0.879 175.590 174.700 0.018 0.000 0.942 12 T CA -0.165 61.925 62.100 -0.017 0.000 1.161 12 T CB 0.152 69.039 68.868 0.032 0.000 0.885 12 T HN 0.906 nan 8.240 nan 0.000 0.534 13 c N 2.808 121.320 118.600 -0.147 0.000 2.413 13 c HA 0.301 4.871 4.570 -0.000 0.000 0.277 13 c C 1.698 175.802 174.090 0.024 0.000 1.228 13 c CA 0.568 56.843 56.329 -0.090 0.000 1.731 13 c CB -1.601 40.793 42.510 -0.194 0.000 2.042 13 c HN 1.224 nan 8.230 nan 0.000 0.468 14 G N -1.040 107.756 108.800 -0.007 0.000 2.764 14 G HA2 0.454 4.414 3.960 -0.000 0.000 0.678 14 G HA3 0.454 4.414 3.960 -0.000 0.000 0.678 14 G C -0.542 174.355 174.900 -0.005 0.000 1.341 14 G CA -0.452 44.656 45.100 0.013 0.000 0.836 14 G HN 1.056 nan 8.290 nan 0.000 0.632 15 A N 1.538 124.364 122.820 0.011 0.000 2.573 15 A HA 0.461 4.781 4.320 -0.000 0.000 0.250 15 A C 1.394 178.981 177.584 0.005 0.000 1.049 15 A CA 1.401 53.448 52.037 0.017 0.000 0.767 15 A CB -0.701 18.316 19.000 0.027 0.000 0.965 15 A HN 2.165 nan 8.150 nan 0.000 0.514 16 N N 0.899 119.599 118.700 -0.000 0.000 2.741 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 16 N C 0.598 176.084 175.510 -0.040 0.000 1.112 16 N CA 1.178 54.218 53.050 -0.015 0.000 0.750 16 N CB -1.498 36.991 38.487 0.004 0.000 1.119 16 N HN 0.683 nan 8.380 nan 0.000 0.561 17 T N -0.742 113.779 114.554 -0.055 0.000 3.113 17 T HA 0.105 4.454 4.350 -0.000 0.000 0.256 17 T C 0.696 175.334 174.700 -0.103 0.000 1.131 17 T CA 0.710 62.781 62.100 -0.049 0.000 1.074 17 T CB 0.473 69.328 68.868 -0.022 0.000 0.944 17 T HN 0.124 nan 8.240 nan 0.000 0.516 18 V N 3.543 123.332 119.914 -0.207 0.000 2.320 18 V HA 0.200 4.319 4.120 -0.000 0.000 0.257 18 V C -1.633 174.162 176.094 -0.498 0.000 0.996 18 V CA -1.462 60.562 62.300 -0.460 0.000 0.928 18 V CB 1.177 32.694 31.823 -0.509 0.000 1.169 18 V HN 0.132 nan 8.190 nan 0.000 0.475 19 P HA -0.168 nan 4.420 nan 0.000 0.223 19 P C 0.958 178.222 177.300 -0.060 0.000 1.144 19 P CA 1.363 64.395 63.100 -0.113 0.000 0.783 19 P CB 0.060 31.761 31.700 0.001 0.000 0.771 20 Y N -1.452 118.873 120.300 0.041 0.000 2.462 20 Y HA 0.395 4.946 4.550 0.001 0.000 0.261 20 Y C 1.188 177.127 175.900 0.065 0.000 1.146 20 Y CA -1.132 56.999 58.100 0.052 0.000 1.283 20 Y CB -1.292 37.194 38.460 0.043 0.000 1.090 20 Y HN -0.148 nan 8.280 nan 0.000 0.526 21 Q N 2.143 121.815 119.800 -0.212 0.000 2.313 21 Q HA 0.444 4.784 4.340 -0.000 0.000 0.266 21 Q C -1.127 174.961 176.000 0.146 0.000 0.989 21 Q CA -0.115 55.666 55.803 -0.037 0.000 0.890 21 Q CB 1.017 29.620 28.738 -0.225 0.000 1.200 21 Q HN 0.244 nan 8.270 nan 0.000 0.396 22 V N 3.028 123.074 119.914 0.220 0.000 2.960 22 V HA 0.621 4.741 4.120 -0.000 0.000 0.315 22 V C -0.716 175.559 176.094 0.301 0.000 1.087 22 V CA -0.824 61.612 62.300 0.227 0.000 0.982 22 V CB 2.236 34.139 31.823 0.132 0.000 1.039 22 V HN 0.824 nan 8.190 nan 0.000 0.437 23 S N 2.938 118.722 115.700 0.139 0.000 2.478 23 S HA 0.675 5.145 4.470 -0.000 0.000 0.312 23 S C -0.959 173.550 174.600 -0.152 0.000 1.094 23 S CA -0.600 57.614 58.200 0.023 0.000 1.081 23 S CB 0.558 63.563 63.200 -0.324 0.000 1.007 23 S HN 0.541 nan 8.310 nan 0.000 0.475 24 L N 5.177 126.173 121.223 -0.379 0.000 2.276 24 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 24 L C 0.364 176.811 176.870 -0.706 0.000 1.061 24 L CA -0.631 53.850 54.840 -0.597 0.000 0.807 24 L CB 0.906 42.391 42.059 -0.956 0.000 1.177 24 L HN 0.634 nan 8.230 nan 0.000 0.429 25 N N 1.666 120.176 118.700 -0.316 0.000 2.314 25 N HA 0.267 5.007 4.740 -0.000 0.000 0.294 25 N C -0.515 174.927 175.510 -0.113 0.000 1.029 25 N CA -0.242 52.675 53.050 -0.221 0.000 0.845 25 N CB 2.142 40.457 38.487 -0.288 0.000 1.321 25 N HN 0.582 nan 8.380 nan 0.000 0.481 26 S N 1.368 116.905 115.700 -0.272 0.000 2.668 26 S HA 0.427 4.897 4.470 -0.000 0.000 0.244 26 S C 0.860 175.121 174.600 -0.565 0.000 1.140 26 S CA 0.140 58.095 58.200 -0.409 0.000 1.134 26 S CB -0.107 62.759 63.200 -0.557 0.000 0.954 26 S HN 0.906 nan 8.310 nan 0.000 0.490 27 G N 0.649 109.220 108.800 -0.382 0.000 2.201 27 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.212 27 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.212 27 G C -0.227 174.666 174.900 -0.013 0.000 0.994 27 G CA 0.232 45.242 45.100 -0.151 0.000 0.644 27 G HN 1.447 nan 8.290 nan 0.000 0.508 28 Y N -2.422 117.857 120.300 -0.034 0.000 2.687 28 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 28 Y C -0.467 175.446 175.900 0.022 0.000 1.189 28 Y CA -1.396 56.688 58.100 -0.027 0.000 1.097 28 Y CB 0.078 38.523 38.460 -0.026 0.000 1.342 28 Y HN 0.441 nan 8.280 nan 0.000 0.461 29 H N 2.209 121.288 119.070 0.015 0.000 2.803 29 H HA 0.359 4.915 4.556 -0.000 0.000 0.330 29 H C -0.103 175.302 175.328 0.129 0.000 1.057 29 H CA 0.269 56.260 56.048 -0.094 0.000 1.458 29 H CB 0.603 30.252 29.762 -0.188 0.000 1.470 29 H HN 0.665 nan 8.280 nan 0.000 0.560 30 F N 1.015 120.592 119.950 -0.621 0.000 2.880 30 F HA 0.450 4.977 4.527 -0.000 0.000 0.346 30 F C -0.617 174.955 175.800 -0.379 0.000 1.054 30 F CA -0.737 57.072 58.000 -0.320 0.000 1.151 30 F CB -0.019 38.923 39.000 -0.097 0.000 1.066 30 F HN 0.489 nan 8.300 nan 0.000 0.566 31 c N 0.445 118.367 118.600 -1.129 0.000 3.292 31 c HA 0.729 5.299 4.570 -0.000 0.000 0.338 31 c C 0.579 174.459 174.090 -0.350 0.000 1.323 31 c CA -0.591 55.415 56.329 -0.538 0.000 1.232 31 c CB 1.142 43.411 42.510 -0.401 0.000 1.517 31 c HN 0.713 nan 8.230 nan 0.000 0.470 32 G N -0.089 108.715 108.800 0.006 0.000 2.531 32 G HA2 0.831 4.791 3.960 -0.000 0.000 0.313 32 G HA3 0.831 4.791 3.960 -0.000 0.000 0.313 32 G C -0.255 174.680 174.900 0.057 0.000 1.238 32 G CA 0.202 45.399 45.100 0.162 0.000 0.994 32 G HN 1.484 nan 8.290 nan 0.000 0.493 33 G N -1.860 107.009 108.800 0.115 0.000 2.559 33 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 33 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 33 G C -1.399 173.593 174.900 0.154 0.000 1.424 33 G CA -0.307 44.853 45.100 0.100 0.000 0.786 33 G HN 0.884 nan 8.290 nan 0.000 0.485 34 S N -0.606 115.189 115.700 0.159 0.000 2.557 34 S HA 0.521 4.991 4.470 -0.000 0.000 0.291 34 S C -0.847 173.860 174.600 0.178 0.000 1.116 34 S CA -0.499 57.825 58.200 0.208 0.000 0.992 34 S CB 1.740 65.050 63.200 0.184 0.000 1.028 34 S HN 0.744 nan 8.310 nan 0.000 0.484 35 L N 4.784 126.127 121.223 0.200 0.000 2.361 35 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 35 L C 0.629 177.585 176.870 0.144 0.000 1.113 35 L CA 0.215 55.154 54.840 0.165 0.000 0.849 35 L CB 0.154 42.307 42.059 0.158 0.000 1.155 35 L HN 0.820 nan 8.230 nan 0.000 0.452 36 I N 1.007 121.660 120.570 0.139 0.000 4.070 36 I HA 0.426 4.596 4.170 -0.000 0.000 0.328 36 I C -0.117 176.060 176.117 0.100 0.000 1.298 36 I CA -0.159 61.200 61.300 0.099 0.000 1.173 36 I CB -0.071 37.977 38.000 0.079 0.000 1.051 36 I HN 0.700 nan 8.210 nan 0.000 0.409 37 N N -0.446 118.338 118.700 0.139 0.000 3.261 37 N HA 0.070 4.810 4.740 -0.000 0.000 0.248 37 N C 0.400 175.987 175.510 0.129 0.000 1.498 37 N CA -0.097 53.030 53.050 0.129 0.000 0.884 37 N CB 0.568 39.137 38.487 0.138 0.000 1.428 37 N HN -0.095 nan 8.380 nan 0.000 0.517 38 S N -1.277 114.482 115.700 0.099 0.000 2.465 38 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 38 S C 0.681 175.304 174.600 0.037 0.000 1.000 38 S CA 1.265 59.503 58.200 0.064 0.000 0.964 38 S CB -0.526 62.701 63.200 0.046 0.000 0.763 38 S HN 0.635 nan 8.310 nan 0.000 0.512 39 Q N -1.319 118.518 119.800 0.061 0.000 2.214 39 Q HA 0.286 4.626 4.340 -0.000 0.000 0.229 39 Q C -1.045 174.762 176.000 -0.321 0.000 0.835 39 Q CA -0.195 55.538 55.803 -0.117 0.000 0.953 39 Q CB 0.575 29.233 28.738 -0.134 0.000 1.131 39 Q HN 0.632 nan 8.270 nan 0.000 0.501 40 W N 0.245 121.550 121.300 0.008 0.000 2.915 40 W HA 0.572 5.233 4.660 0.002 0.000 0.337 40 W C -0.859 175.673 176.519 0.021 0.000 1.102 40 W CA -0.659 56.690 57.345 0.005 0.000 1.224 40 W CB 1.466 30.917 29.460 -0.015 0.000 1.416 40 W HN -0.367 nan 8.180 nan 0.000 0.503 41 V N 2.973 123.057 119.914 0.284 0.000 2.735 41 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 41 V C -0.748 175.470 176.094 0.207 0.000 1.061 41 V CA -1.124 61.292 62.300 0.194 0.000 0.913 41 V CB 1.963 33.856 31.823 0.118 0.000 1.005 41 V HN 0.291 nan 8.190 nan 0.000 0.428 42 V N 3.345 123.358 119.914 0.164 0.000 2.435 42 V HA 0.763 4.883 4.120 -0.000 0.000 0.290 42 V C 0.120 176.284 176.094 0.117 0.000 1.030 42 V CA 0.173 62.563 62.300 0.149 0.000 0.881 42 V CB 1.748 33.652 31.823 0.134 0.000 0.983 42 V HN 0.974 nan 8.190 nan 0.000 0.445 43 S N 2.911 118.670 115.700 0.098 0.000 2.819 43 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 43 S C -0.619 173.987 174.600 0.009 0.000 1.192 43 S CA 0.079 58.309 58.200 0.049 0.000 0.847 43 S CB 1.715 64.931 63.200 0.026 0.000 1.224 43 S HN 1.102 nan 8.310 nan 0.000 0.537 44 A N 0.645 123.430 122.820 -0.058 0.000 2.327 44 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 44 A C 1.183 178.655 177.584 -0.187 0.000 1.127 44 A CA 0.190 52.152 52.037 -0.125 0.000 0.810 44 A CB 0.327 19.199 19.000 -0.213 0.000 1.066 44 A HN 1.329 nan 8.150 nan 0.000 0.492 45 A N 1.134 123.780 122.820 -0.290 0.000 1.972 45 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 45 A C 1.717 179.066 177.584 -0.390 0.000 1.169 45 A CA 1.718 53.456 52.037 -0.498 0.000 0.635 45 A CB -0.939 17.340 19.000 -1.202 0.000 0.810 45 A HN 1.084 nan 8.150 nan 0.000 0.446 46 H N -2.283 116.633 119.070 -0.257 0.000 2.563 46 H HA 0.028 4.584 4.556 -0.000 0.000 0.272 46 H C 1.135 176.521 175.328 0.097 0.000 1.005 46 H CA 1.105 57.169 56.048 0.027 0.000 1.171 46 H CB -0.541 29.306 29.762 0.142 0.000 1.351 46 H HN 0.396 nan 8.280 nan 0.000 0.602 47 c N 0.789 119.287 118.600 -0.171 0.000 2.791 47 c HA 0.093 4.663 4.570 -0.000 0.000 0.270 47 c C 0.884 175.048 174.090 0.123 0.000 1.257 47 c CA -0.673 55.659 56.329 0.004 0.000 1.699 47 c CB -1.917 40.579 42.510 -0.024 0.000 1.904 47 c HN 0.611 nan 8.230 nan 0.000 0.603 48 Y N 3.188 123.489 120.300 0.001 0.000 2.712 48 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 48 Y C 0.320 176.202 175.900 -0.030 0.000 1.225 48 Y CA 1.112 59.217 58.100 0.009 0.000 1.499 48 Y CB 0.139 38.598 38.460 -0.001 0.000 1.288 48 Y HN 0.290 nan 8.280 nan 0.000 0.575 49 K N 3.055 122.719 120.400 -1.226 0.000 2.642 49 K HA 0.356 4.676 4.320 -0.000 0.000 0.290 49 K C -1.414 174.683 176.600 -0.838 0.000 1.006 49 K CA -0.677 55.004 56.287 -1.010 0.000 0.869 49 K CB 1.436 33.517 32.500 -0.699 0.000 1.499 49 K HN 0.660 nan 8.250 nan 0.000 0.403 50 S N -0.450 114.942 115.700 -0.513 0.000 2.652 50 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 50 S C 0.112 174.582 174.600 -0.216 0.000 1.243 50 S CA 0.376 58.416 58.200 -0.267 0.000 0.999 50 S CB 1.231 64.347 63.200 -0.139 0.000 0.973 50 S HN 0.959 nan 8.310 nan 0.000 0.544 51 G N 1.127 109.846 108.800 -0.134 0.000 2.314 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.292 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.292 51 G C -0.217 174.614 174.900 -0.116 0.000 1.059 51 G CA -0.189 44.842 45.100 -0.116 0.000 0.982 51 G HN 0.581 nan 8.290 nan 0.000 0.505 52 I N -0.091 120.431 120.570 -0.079 0.000 2.365 52 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 52 I C 0.603 176.696 176.117 -0.040 0.000 1.004 52 I CA -0.299 60.990 61.300 -0.018 0.000 1.311 52 I CB 1.637 39.659 38.000 0.037 0.000 1.401 52 I HN 0.305 nan 8.210 nan 0.000 0.491 53 Q N 5.838 125.603 119.800 -0.059 0.000 2.333 53 Q HA 0.434 4.774 4.340 -0.000 0.000 0.268 53 Q C -1.489 174.456 176.000 -0.092 0.000 1.007 53 Q CA -0.692 55.061 55.803 -0.083 0.000 0.810 53 Q CB 2.121 30.779 28.738 -0.133 0.000 1.264 53 Q HN 0.483 nan 8.270 nan 0.000 0.452 54 V N 4.998 124.882 119.914 -0.051 0.000 2.461 54 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 54 V C -0.017 176.087 176.094 0.016 0.000 1.047 54 V CA -0.182 62.099 62.300 -0.033 0.000 0.955 54 V CB 1.132 32.950 31.823 -0.009 0.000 0.988 54 V HN 0.712 nan 8.190 nan 0.000 0.471 55 R N 5.177 125.682 120.500 0.007 0.000 2.337 55 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 55 R C -1.423 174.951 176.300 0.124 0.000 0.954 55 R CA -0.665 55.504 56.100 0.115 0.000 0.840 55 R CB 1.367 31.651 30.300 -0.027 0.000 1.164 55 R HN 0.478 nan 8.270 nan 0.000 0.472 56 L N 0.308 121.622 121.223 0.151 0.000 2.332 56 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 56 L C 1.340 178.267 176.870 0.095 0.000 1.016 56 L CA -0.208 54.699 54.840 0.111 0.000 0.809 56 L CB 1.416 43.522 42.059 0.079 0.000 1.280 56 L HN 0.823 nan 8.230 nan 0.000 0.447 57 G N -0.441 108.410 108.800 0.085 0.000 2.198 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 57 G C 0.141 175.095 174.900 0.090 0.000 1.025 57 G CA -0.163 44.974 45.100 0.062 0.000 0.769 57 G HN 0.496 nan 8.290 nan 0.000 0.507 58 E N -0.466 119.829 120.200 0.158 0.000 2.301 58 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 58 E C 0.667 177.461 176.600 0.322 0.000 1.030 58 E CA -0.114 56.403 56.400 0.195 0.000 0.852 58 E CB 1.808 31.571 29.700 0.106 0.000 1.060 58 E HN 0.317 nan 8.360 nan 0.000 0.401 59 D N 0.753 121.310 120.400 0.262 0.000 3.054 59 D HA -0.062 4.578 4.640 -0.000 0.000 0.209 59 D C -0.159 176.348 176.300 0.344 0.000 1.527 59 D CA -0.156 54.023 54.000 0.297 0.000 1.427 59 D CB 0.197 41.083 40.800 0.144 0.000 1.059 59 D HN 0.245 nan 8.370 nan 0.000 0.243 60 N N 1.368 120.171 118.700 0.171 0.000 2.402 60 N HA 0.066 4.806 4.740 -0.000 0.000 0.252 60 N C 1.218 176.729 175.510 0.002 0.000 1.118 60 N CA -0.043 53.076 53.050 0.114 0.000 0.945 60 N CB 0.450 38.980 38.487 0.072 0.000 1.147 60 N HN 0.454 nan 8.380 nan 0.000 0.495 61 I N 0.248 120.722 120.570 -0.159 0.000 3.176 61 I HA 0.015 4.185 4.170 -0.000 0.000 0.275 61 I C 0.564 176.580 176.117 -0.168 0.000 1.298 61 I CA 0.572 61.678 61.300 -0.323 0.000 1.445 61 I CB -0.109 37.441 38.000 -0.750 0.000 1.075 61 I HN 0.195 nan 8.210 nan 0.000 0.482 62 N N 0.756 119.408 118.700 -0.080 0.000 2.236 62 N HA 0.245 4.985 4.740 -0.000 0.000 0.196 62 N C -0.374 175.134 175.510 -0.004 0.000 1.114 62 N CA 0.291 53.318 53.050 -0.039 0.000 0.859 62 N CB 1.551 40.027 38.487 -0.019 0.000 0.982 62 N HN 0.180 nan 8.380 nan 0.000 0.493 63 V N 1.140 121.060 119.914 0.011 0.000 2.638 63 V HA 0.301 4.420 4.120 -0.000 0.000 0.306 63 V C -0.027 176.096 176.094 0.048 0.000 1.052 63 V CA -0.894 61.424 62.300 0.030 0.000 0.885 63 V CB 2.632 34.471 31.823 0.027 0.000 0.999 63 V HN -0.299 nan 8.190 nan 0.000 0.424 64 V N 4.540 124.488 119.914 0.057 0.000 2.415 64 V HA 0.146 4.265 4.120 -0.000 0.000 0.267 64 V C 1.101 177.206 176.094 0.019 0.000 1.042 64 V CA 0.367 62.699 62.300 0.054 0.000 1.000 64 V CB 0.577 32.428 31.823 0.048 0.000 1.015 64 V HN 1.017 nan 8.190 nan 0.000 0.478 65 E N 3.519 123.727 120.200 0.014 0.000 2.452 65 E HA 0.245 4.595 4.350 -0.000 0.000 0.197 65 E C 1.647 178.241 176.600 -0.011 0.000 1.022 65 E CA 0.663 57.068 56.400 0.007 0.000 0.890 65 E CB 0.631 30.344 29.700 0.022 0.000 0.918 65 E HN 1.023 nan 8.360 nan 0.000 0.496 66 G N 1.283 110.062 108.800 -0.035 0.000 2.336 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.194 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.194 66 G C 0.617 175.480 174.900 -0.062 0.000 0.999 66 G CA -0.190 44.880 45.100 -0.049 0.000 0.669 66 G HN 0.123 nan 8.290 nan 0.000 0.482 67 N N 1.031 119.699 118.700 -0.053 0.000 2.204 67 N HA 0.220 4.959 4.740 -0.000 0.000 0.219 67 N C 0.010 175.477 175.510 -0.072 0.000 1.151 67 N CA 0.207 53.227 53.050 -0.050 0.000 0.867 67 N CB 0.855 39.332 38.487 -0.017 0.000 1.043 67 N HN 0.549 nan 8.380 nan 0.000 0.516 68 E N 0.865 120.984 120.200 -0.136 0.000 2.349 68 E HA 0.272 4.622 4.350 -0.000 0.000 0.262 68 E C -0.168 176.245 176.600 -0.311 0.000 1.088 68 E CA 0.100 56.378 56.400 -0.203 0.000 0.899 68 E CB 1.043 30.549 29.700 -0.323 0.000 1.044 68 E HN 0.009 nan 8.360 nan 0.000 0.420 69 Q N 1.298 120.966 119.800 -0.221 0.000 2.275 69 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 69 Q C -1.266 174.764 176.000 0.050 0.000 1.002 69 Q CA -0.225 55.483 55.803 -0.160 0.000 0.761 69 Q CB 1.412 30.121 28.738 -0.048 0.000 1.255 69 Q HN 0.492 nan 8.270 nan 0.000 0.446 70 F N 4.148 124.078 119.950 -0.033 0.000 2.388 70 F HA 0.562 5.089 4.527 -0.000 0.000 0.358 70 F C 0.099 175.874 175.800 -0.042 0.000 1.122 70 F CA -0.895 57.080 58.000 -0.042 0.000 1.056 70 F CB 1.017 39.991 39.000 -0.045 0.000 1.155 70 F HN 0.267 nan 8.300 nan 0.000 0.461 71 I N 2.351 123.003 120.570 0.136 0.000 2.499 71 I HA 0.207 4.376 4.170 -0.000 0.000 0.288 71 I C -0.340 175.780 176.117 0.005 0.000 1.048 71 I CA -0.578 60.750 61.300 0.047 0.000 1.062 71 I CB 2.135 40.144 38.000 0.014 0.000 1.238 71 I HN 0.416 nan 8.210 nan 0.000 0.426 72 S N 3.753 119.446 115.700 -0.012 0.000 2.576 72 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 72 S C 0.335 174.904 174.600 -0.052 0.000 1.339 72 S CA -0.643 57.536 58.200 -0.034 0.000 1.039 72 S CB 1.199 64.379 63.200 -0.033 0.000 0.902 72 S HN 0.690 nan 8.310 nan 0.000 0.516 73 A N 1.823 124.609 122.820 -0.056 0.000 2.354 73 A HA 0.454 4.774 4.320 -0.000 0.000 0.269 73 A C 1.172 178.712 177.584 -0.072 0.000 1.109 73 A CA -0.303 51.691 52.037 -0.072 0.000 0.800 73 A CB 0.228 19.200 19.000 -0.046 0.000 1.045 73 A HN 0.900 nan 8.150 nan 0.000 0.489 74 S N 0.949 116.586 115.700 -0.105 0.000 2.492 74 S HA 0.241 4.710 4.470 -0.000 0.000 0.218 74 S C 0.462 175.026 174.600 -0.059 0.000 1.016 74 S CA 0.495 58.644 58.200 -0.084 0.000 0.916 74 S CB -0.016 63.117 63.200 -0.111 0.000 0.791 74 S HN 0.808 nan 8.310 nan 0.000 0.513 75 K N 0.150 120.509 120.400 -0.069 0.000 2.578 75 K HA 0.517 4.837 4.320 -0.000 0.000 0.269 75 K C -1.914 174.712 176.600 0.045 0.000 0.941 75 K CA -0.346 55.941 56.287 -0.000 0.000 0.847 75 K CB 1.902 34.407 32.500 0.008 0.000 1.397 75 K HN 0.092 nan 8.250 nan 0.000 0.422 76 S N 2.565 118.342 115.700 0.128 0.000 2.526 76 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 76 S C -0.903 173.821 174.600 0.206 0.000 1.092 76 S CA -0.690 57.628 58.200 0.197 0.000 0.980 76 S CB 0.939 64.306 63.200 0.278 0.000 1.048 76 S HN 0.459 nan 8.310 nan 0.000 0.483 77 I N 2.741 123.453 120.570 0.237 0.000 2.476 77 I HA 0.307 4.477 4.170 -0.000 0.000 0.281 77 I C -0.704 175.575 176.117 0.270 0.000 1.040 77 I CA -0.691 60.745 61.300 0.226 0.000 1.094 77 I CB 1.598 39.736 38.000 0.229 0.000 1.219 77 I HN 0.257 nan 8.210 nan 0.000 0.450 78 V N 5.087 125.093 119.914 0.153 0.000 2.649 78 V HA 0.101 4.221 4.120 -0.000 0.000 0.292 78 V C 0.706 176.887 176.094 0.146 0.000 1.055 78 V CA -0.408 61.951 62.300 0.099 0.000 1.023 78 V CB 1.000 32.791 31.823 -0.053 0.000 0.992 78 V HN 0.598 nan 8.190 nan 0.000 0.480 79 H N 7.858 126.888 119.070 -0.066 0.000 3.094 79 H HA 0.012 4.568 4.556 -0.001 0.000 0.320 79 H C -1.364 173.899 175.328 -0.108 0.000 1.000 79 H CA -0.908 54.936 56.048 -0.341 0.000 1.413 79 H CB 1.547 30.925 29.762 -0.640 0.000 1.405 79 H HN 0.426 nan 8.280 nan 0.000 0.586 80 P HA -0.111 nan 4.420 nan 0.000 0.218 80 P C 0.773 178.109 177.300 0.060 0.000 1.148 80 P CA 1.022 64.063 63.100 -0.098 0.000 0.822 80 P CB 0.371 31.982 31.700 -0.149 0.000 0.784 81 S N -1.993 113.871 115.700 0.273 0.000 2.577 81 S HA 0.063 4.532 4.470 -0.000 0.000 0.219 81 S C 0.398 175.099 174.600 0.168 0.000 0.962 81 S CA -0.647 57.682 58.200 0.216 0.000 0.921 81 S CB -0.945 62.382 63.200 0.212 0.000 0.789 81 S HN 0.220 nan 8.310 nan 0.000 0.497 82 Y N 3.647 123.990 120.300 0.072 0.000 2.721 82 Y HA 0.066 4.616 4.550 -0.001 0.000 0.329 82 Y C 0.292 176.182 175.900 -0.016 0.000 1.211 82 Y CA 0.123 58.220 58.100 -0.006 0.000 1.512 82 Y CB 0.288 38.746 38.460 -0.002 0.000 1.249 82 Y HN 0.065 nan 8.280 nan 0.000 0.549 83 N N 4.078 122.417 118.700 -0.602 0.000 2.479 83 N HA 0.040 4.780 4.740 -0.000 0.000 0.261 83 N C 0.255 175.218 175.510 -0.911 0.000 0.979 83 N CA 0.196 52.892 53.050 -0.590 0.000 0.930 83 N CB 1.515 39.831 38.487 -0.286 0.000 1.172 83 N HN 0.840 nan 8.380 nan 0.000 0.499 84 S N 2.748 117.894 115.700 -0.924 0.000 2.447 84 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 84 S C 1.235 175.648 174.600 -0.312 0.000 1.006 84 S CA 0.654 58.495 58.200 -0.599 0.000 0.957 84 S CB -0.177 62.874 63.200 -0.248 0.000 0.773 84 S HN 0.644 nan 8.310 nan 0.000 0.507 85 N N 1.248 119.777 118.700 -0.286 0.000 2.171 85 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 85 N C 1.677 177.025 175.510 -0.271 0.000 1.021 85 N CA 1.701 54.617 53.050 -0.223 0.000 0.854 85 N CB -0.116 38.266 38.487 -0.176 0.000 0.994 85 N HN 0.764 nan 8.380 nan 0.000 0.426 86 T N -1.909 112.472 114.554 -0.290 0.000 3.001 86 T HA 0.264 4.614 4.350 -0.000 0.000 0.251 86 T C 0.946 175.420 174.700 -0.378 0.000 1.040 86 T CA -0.181 61.724 62.100 -0.324 0.000 0.985 86 T CB 0.279 69.018 68.868 -0.215 0.000 1.011 86 T HN 0.163 nan 8.240 nan 0.000 0.509 87 L N 0.095 121.144 121.223 -0.290 0.000 4.496 87 L HA -0.163 4.177 4.340 -0.000 0.000 0.419 87 L C 0.078 176.974 176.870 0.043 0.000 1.139 87 L CA 0.180 54.962 54.840 -0.095 0.000 0.975 87 L CB -2.383 39.527 42.059 -0.249 0.000 2.099 87 L HN 0.418 nan 8.230 nan 0.000 0.818 88 N N 1.734 120.415 118.700 -0.031 0.000 2.497 88 N HA 0.175 4.915 4.740 -0.000 0.000 0.268 88 N C 0.585 176.146 175.510 0.084 0.000 1.171 88 N CA 1.042 54.114 53.050 0.036 0.000 0.948 88 N CB 0.227 38.707 38.487 -0.011 0.000 1.069 88 N HN 0.291 nan 8.380 nan 0.000 0.460 89 N N 0.545 119.293 118.700 0.080 0.000 2.780 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 89 N C -1.572 173.912 175.510 -0.043 0.000 1.076 89 N CA 0.424 53.429 53.050 -0.075 0.000 0.688 89 N CB -1.005 37.359 38.487 -0.204 0.000 0.957 89 N HN 0.587 nan 8.380 nan 0.000 0.551 90 D N 1.282 121.703 120.400 0.035 0.000 2.551 90 D HA 0.358 4.998 4.640 -0.000 0.000 0.223 90 D C -0.392 175.810 176.300 -0.164 0.000 1.144 90 D CA 0.223 54.231 54.000 0.013 0.000 1.025 90 D CB -0.007 40.913 40.800 0.199 0.000 1.085 90 D HN 0.489 nan 8.370 nan 0.000 0.506 91 I N 1.763 122.160 120.570 -0.288 0.000 2.827 91 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 91 I C -1.793 174.279 176.117 -0.075 0.000 1.235 91 I CA -0.854 60.314 61.300 -0.219 0.000 1.021 91 I CB 1.845 39.585 38.000 -0.433 0.000 1.259 91 I HN 0.123 nan 8.210 nan 0.000 0.427 92 M N 7.177 126.829 119.600 0.087 0.000 2.520 92 M HA 0.543 5.022 4.480 -0.000 0.000 0.283 92 M C -2.276 174.188 176.300 0.273 0.000 1.237 92 M CA -0.638 54.792 55.300 0.217 0.000 0.885 92 M CB 2.386 35.054 32.600 0.113 0.000 1.727 92 M HN 0.532 nan 8.290 nan 0.000 0.468 93 L N 3.987 125.400 121.223 0.317 0.000 2.334 93 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 93 L C -1.150 175.927 176.870 0.346 0.000 1.014 93 L CA -0.682 54.339 54.840 0.302 0.000 0.815 93 L CB 2.140 44.301 42.059 0.170 0.000 1.268 93 L HN 0.641 nan 8.230 nan 0.000 0.428 94 I N 2.816 123.582 120.570 0.328 0.000 2.466 94 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 94 I C -0.448 175.628 176.117 -0.068 0.000 1.026 94 I CA -0.609 60.777 61.300 0.143 0.000 1.078 94 I CB 2.085 40.137 38.000 0.085 0.000 1.249 94 I HN 0.492 nan 8.210 nan 0.000 0.429 95 K N 6.769 126.922 120.400 -0.411 0.000 2.156 95 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 95 K C -0.986 175.330 176.600 -0.475 0.000 0.995 95 K CA -0.605 55.116 56.287 -0.944 0.000 0.890 95 K CB 1.182 32.878 32.500 -1.339 0.000 1.073 95 K HN 0.547 nan 8.250 nan 0.000 0.454 96 L N 4.909 125.876 121.223 -0.427 0.000 2.349 96 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 96 L C 1.367 178.114 176.870 -0.205 0.000 1.115 96 L CA -0.281 54.422 54.840 -0.229 0.000 0.820 96 L CB 0.975 42.939 42.059 -0.158 0.000 1.135 96 L HN 0.724 nan 8.230 nan 0.000 0.445 97 K N 0.993 121.314 120.400 -0.132 0.000 2.152 97 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 97 K C 0.461 177.010 176.600 -0.085 0.000 1.048 97 K CA 1.112 57.338 56.287 -0.101 0.000 0.933 97 K CB 0.050 32.511 32.500 -0.065 0.000 0.721 97 K HN 0.764 nan 8.250 nan 0.000 0.447 98 S N -0.753 114.902 115.700 -0.076 0.000 2.541 98 S HA 0.622 5.091 4.470 -0.000 0.000 0.280 98 S C -0.667 173.898 174.600 -0.058 0.000 1.112 98 S CA -1.210 56.956 58.200 -0.056 0.000 0.925 98 S CB 2.118 65.296 63.200 -0.036 0.000 1.067 98 S HN 0.148 nan 8.310 nan 0.000 0.479 99 A N 1.845 124.638 122.820 -0.046 0.000 2.511 99 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 99 A C 0.846 178.419 177.584 -0.018 0.000 1.069 99 A CA 0.039 52.056 52.037 -0.033 0.000 0.763 99 A CB -0.658 18.333 19.000 -0.014 0.000 1.001 99 A HN 1.669 nan 8.150 nan 0.000 0.498 100 A N 2.565 125.380 122.820 -0.009 0.000 2.386 100 A HA 0.510 4.830 4.320 -0.000 0.000 0.248 100 A C 0.671 178.259 177.584 0.005 0.000 1.082 100 A CA -0.091 51.946 52.037 0.001 0.000 0.789 100 A CB 0.047 19.056 19.000 0.016 0.000 1.025 100 A HN 0.956 nan 8.150 nan 0.000 0.490 101 S N 1.527 117.228 115.700 0.001 0.000 2.399 101 S HA 0.367 4.837 4.470 -0.000 0.000 0.301 101 S C -0.066 174.539 174.600 0.010 0.000 1.093 101 S CA -0.291 57.910 58.200 0.002 0.000 1.077 101 S CB -0.164 63.031 63.200 -0.008 0.000 0.980 101 S HN 0.486 nan 8.310 nan 0.000 0.494 102 L N 4.761 125.995 121.223 0.018 0.000 2.410 102 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 102 L C 0.443 177.325 176.870 0.021 0.000 1.152 102 L CA -0.244 54.611 54.840 0.026 0.000 0.855 102 L CB -0.038 42.041 42.059 0.034 0.000 1.129 102 L HN 0.712 nan 8.230 nan 0.000 0.463 103 N N -0.857 117.857 118.700 0.023 0.000 3.243 103 N HA 0.161 4.901 4.740 -0.000 0.000 0.280 103 N C 0.328 175.852 175.510 0.024 0.000 1.545 103 N CA -0.270 52.791 53.050 0.018 0.000 0.854 103 N CB 0.613 39.105 38.487 0.009 0.000 1.612 103 N HN 0.305 nan 8.380 nan 0.000 0.577 104 S N -0.655 115.056 115.700 0.019 0.000 2.419 104 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 104 S C 1.229 175.842 174.600 0.022 0.000 1.019 104 S CA 0.855 59.069 58.200 0.022 0.000 0.982 104 S CB -0.400 62.810 63.200 0.017 0.000 0.789 104 S HN 0.575 nan 8.310 nan 0.000 0.490 105 R N -0.151 120.359 120.500 0.017 0.000 2.290 105 R HA 0.353 4.692 4.340 -0.000 0.000 0.197 105 R C -0.674 175.639 176.300 0.021 0.000 0.913 105 R CA 0.171 56.279 56.100 0.014 0.000 1.040 105 R CB 0.745 31.051 30.300 0.009 0.000 0.992 105 R HN 0.278 nan 8.270 nan 0.000 0.500 106 V N 1.110 121.042 119.914 0.030 0.000 2.385 106 V HA 0.589 4.709 4.120 -0.000 0.000 0.277 106 V C -0.764 175.366 176.094 0.060 0.000 1.012 106 V CA -0.737 61.589 62.300 0.044 0.000 0.832 106 V CB 1.252 33.096 31.823 0.034 0.000 1.028 106 V HN 0.167 nan 8.190 nan 0.000 0.436 107 A N 3.269 126.141 122.820 0.088 0.000 2.515 107 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 107 A C -0.006 177.671 177.584 0.155 0.000 1.094 107 A CA -0.428 51.673 52.037 0.107 0.000 0.718 107 A CB 2.019 21.083 19.000 0.107 0.000 1.307 107 A HN 0.875 nan 8.150 nan 0.000 0.408 108 S N 0.062 115.837 115.700 0.124 0.000 2.632 108 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 108 S C -0.279 174.372 174.600 0.085 0.000 1.260 108 S CA -0.350 57.921 58.200 0.118 0.000 1.010 108 S CB 1.027 64.277 63.200 0.083 0.000 0.965 108 S HN 1.211 nan 8.310 nan 0.000 0.534 109 I N 1.956 122.532 120.570 0.010 0.000 2.441 109 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 109 I C 0.208 176.268 176.117 -0.096 0.000 0.994 109 I CA -0.296 60.906 61.300 -0.163 0.000 1.144 109 I CB 1.886 39.560 38.000 -0.543 0.000 1.314 109 I HN 0.947 nan 8.210 nan 0.000 0.445 110 S N 7.224 122.872 115.700 -0.088 0.000 2.576 110 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 110 S C -0.045 174.526 174.600 -0.049 0.000 1.339 110 S CA -0.687 57.484 58.200 -0.049 0.000 1.039 110 S CB 0.447 63.625 63.200 -0.037 0.000 0.902 110 S HN 0.613 nan 8.310 nan 0.000 0.516 111 L N 3.070 124.280 121.223 -0.022 0.000 2.418 111 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 111 L C -1.733 175.133 176.870 -0.007 0.000 1.143 111 L CA -2.272 52.566 54.840 -0.004 0.000 0.809 111 L CB 0.530 42.596 42.059 0.012 0.000 1.124 111 L HN 0.572 nan 8.230 nan 0.000 0.456 112 P HA 0.064 nan 4.420 nan 0.000 0.274 112 P C 0.049 177.348 177.300 -0.003 0.000 1.231 112 P CA -0.278 62.817 63.100 -0.007 0.000 0.790 112 P CB 0.936 32.633 31.700 -0.006 0.000 0.951 113 T N -2.730 111.817 114.554 -0.011 0.000 3.022 113 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 113 T C 0.657 175.350 174.700 -0.013 0.000 1.060 113 T CA 0.064 62.158 62.100 -0.009 0.000 1.013 113 T CB -0.305 68.556 68.868 -0.012 0.000 0.982 113 T HN 0.643 nan 8.240 nan 0.000 0.508 114 S N -0.590 115.099 115.700 -0.019 0.000 2.567 114 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 114 S C -0.565 174.012 174.600 -0.039 0.000 1.152 114 S CA -1.107 57.078 58.200 -0.026 0.000 0.835 114 S CB 0.667 63.850 63.200 -0.028 0.000 1.115 114 S HN 0.322 nan 8.310 nan 0.000 0.459 115 c N 1.913 120.484 118.600 -0.048 0.000 2.656 115 c HA 0.799 5.369 4.570 -0.000 0.000 0.391 115 c C 1.403 175.431 174.090 -0.103 0.000 1.300 115 c CA 0.084 56.367 56.329 -0.077 0.000 2.302 115 c CB -0.189 42.276 42.510 -0.076 0.000 2.655 115 c HN 1.081 nan 8.230 nan 0.000 0.656 116 A N 2.152 124.875 122.820 -0.161 0.000 2.302 116 A HA 0.631 4.951 4.320 -0.000 0.000 0.285 116 A C 0.353 177.834 177.584 -0.172 0.000 1.105 116 A CA -0.200 51.736 52.037 -0.168 0.000 0.816 116 A CB 0.333 19.202 19.000 -0.218 0.000 1.067 116 A HN 1.093 nan 8.150 nan 0.000 0.489 117 S N 0.850 116.474 115.700 -0.126 0.000 2.646 117 S HA 0.677 5.147 4.470 -0.000 0.000 0.276 117 S C 0.382 174.918 174.600 -0.106 0.000 1.222 117 S CA -0.155 57.984 58.200 -0.101 0.000 1.014 117 S CB 1.156 64.316 63.200 -0.067 0.000 0.991 117 S HN 1.795 nan 8.310 nan 0.000 0.533 118 A N 0.545 123.318 122.820 -0.079 0.000 2.498 118 A HA 0.540 4.860 4.320 -0.000 0.000 0.239 118 A C 1.503 179.055 177.584 -0.055 0.000 1.068 118 A CA 0.160 52.160 52.037 -0.062 0.000 0.766 118 A CB -1.274 17.706 19.000 -0.033 0.000 1.003 118 A HN 2.402 nan 8.150 nan 0.000 0.497 119 G N 1.161 109.929 108.800 -0.054 0.000 2.234 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 119 G C 0.520 175.390 174.900 -0.051 0.000 0.997 119 G CA 0.424 45.495 45.100 -0.047 0.000 0.623 119 G HN 1.261 nan 8.290 nan 0.000 0.514 120 T N 1.696 116.211 114.554 -0.065 0.000 2.888 120 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 120 T C 0.333 174.998 174.700 -0.058 0.000 1.001 120 T CA 0.469 62.531 62.100 -0.063 0.000 1.147 120 T CB 1.540 70.357 68.868 -0.085 0.000 0.931 120 T HN 0.444 nan 8.240 nan 0.000 0.541 121 Q N 1.513 121.291 119.800 -0.036 0.000 2.288 121 Q HA 0.423 4.763 4.340 -0.000 0.000 0.254 121 Q C -0.915 175.073 176.000 -0.018 0.000 0.932 121 Q CA -0.097 55.694 55.803 -0.020 0.000 0.902 121 Q CB 0.407 29.149 28.738 0.006 0.000 1.203 121 Q HN 0.827 nan 8.270 nan 0.000 0.415 122 c N 2.346 120.937 118.600 -0.014 0.000 3.044 122 c HA 0.687 5.257 4.570 -0.000 0.000 0.315 122 c C -1.185 172.914 174.090 0.015 0.000 1.320 122 c CA -1.036 55.286 56.329 -0.012 0.000 1.582 122 c CB 1.214 43.700 42.510 -0.039 0.000 2.039 122 c HN 0.829 nan 8.230 nan 0.000 0.466 123 L N 2.125 123.364 121.223 0.026 0.000 2.305 123 L HA 0.711 5.051 4.340 -0.000 0.000 0.284 123 L C -0.842 176.040 176.870 0.019 0.000 1.013 123 L CA -0.022 54.845 54.840 0.046 0.000 0.819 123 L CB 0.359 42.468 42.059 0.084 0.000 1.227 123 L HN 0.571 nan 8.230 nan 0.000 0.417 124 I N 4.224 124.786 120.570 -0.012 0.000 2.441 124 I HA 0.632 4.802 4.170 -0.000 0.000 0.295 124 I C -0.212 175.867 176.117 -0.063 0.000 0.994 124 I CA -0.371 60.911 61.300 -0.030 0.000 1.144 124 I CB 1.904 39.880 38.000 -0.038 0.000 1.314 124 I HN 0.740 nan 8.210 nan 0.000 0.445 125 S N 3.292 118.950 115.700 -0.070 0.000 2.588 125 S HA 1.005 5.475 4.470 -0.000 0.000 0.275 125 S C -0.526 173.959 174.600 -0.191 0.000 1.130 125 S CA -0.746 57.343 58.200 -0.185 0.000 0.855 125 S CB 2.522 65.570 63.200 -0.254 0.000 1.116 125 S HN 1.115 nan 8.310 nan 0.000 0.472 126 G N -0.364 108.232 108.800 -0.340 0.000 2.316 126 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 126 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 126 G C -1.468 173.208 174.900 -0.372 0.000 1.399 126 G CA -0.799 44.129 45.100 -0.287 0.000 0.833 126 G HN 0.638 nan 8.290 nan 0.000 0.565 127 W N 1.262 122.536 121.300 -0.043 0.000 3.067 127 W HA 0.399 5.059 4.660 -0.000 0.000 0.417 127 W C 1.046 177.610 176.519 0.075 0.000 1.029 127 W CA -0.135 57.149 57.345 -0.100 0.000 1.992 127 W CB 0.854 30.061 29.460 -0.423 0.000 1.122 127 W HN 0.807 nan 8.180 nan 0.000 0.681 128 G N 1.187 110.148 108.800 0.268 0.000 2.653 128 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.265 128 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.265 128 G C 0.046 174.933 174.900 -0.021 0.000 1.237 128 G CA -0.419 44.844 45.100 0.272 0.000 0.946 128 G HN -0.018 nan 8.290 nan 0.000 0.522 129 N N -0.871 117.633 118.700 -0.325 0.000 2.356 129 N HA -0.015 4.725 4.740 -0.000 0.000 0.252 129 N C 1.457 176.816 175.510 -0.251 0.000 1.241 129 N CA 0.839 53.513 53.050 -0.628 0.000 0.861 129 N CB 0.868 39.043 38.487 -0.520 0.000 1.075 129 N HN 0.467 nan 8.380 nan 0.000 0.461 130 T N -0.805 113.619 114.554 -0.216 0.000 3.069 130 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 130 T C 0.137 174.791 174.700 -0.077 0.000 1.053 130 T CA -0.051 61.986 62.100 -0.105 0.000 0.964 130 T CB 0.149 68.974 68.868 -0.072 0.000 1.005 130 T HN 0.183 nan 8.240 nan 0.000 0.532 131 K N 1.377 121.720 120.400 -0.093 0.000 2.182 131 K HA 0.489 4.809 4.320 -0.000 0.000 0.262 131 K C 0.833 177.412 176.600 -0.035 0.000 0.957 131 K CA -0.461 55.794 56.287 -0.053 0.000 0.842 131 K CB 1.878 34.349 32.500 -0.049 0.000 1.099 131 K HN 0.046 nan 8.250 nan 0.000 0.438 132 S N 1.084 116.775 115.700 -0.015 0.000 2.436 132 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 132 S C 0.567 175.170 174.600 0.005 0.000 1.014 132 S CA 0.738 58.938 58.200 0.000 0.000 0.950 132 S CB 0.221 63.425 63.200 0.006 0.000 0.784 132 S HN 0.531 nan 8.310 nan 0.000 0.504 133 S N -0.141 115.560 115.700 0.001 0.000 2.746 133 S HA 0.627 5.097 4.470 -0.000 0.000 0.273 133 S C -0.201 174.401 174.600 0.004 0.000 1.172 133 S CA 0.197 58.401 58.200 0.006 0.000 1.116 133 S CB 0.331 63.535 63.200 0.008 0.000 1.057 133 S HN 0.988 nan 8.310 nan 0.000 0.483 134 G N 2.616 111.421 108.800 0.007 0.000 2.318 134 G HA2 0.124 4.084 3.960 -0.000 0.000 0.367 134 G HA3 0.124 4.084 3.960 -0.000 0.000 0.367 134 G C -0.906 173.994 174.900 0.001 0.000 1.260 134 G CA -0.279 44.827 45.100 0.009 0.000 1.055 134 G HN 0.921 nan 8.290 nan 0.000 0.484 135 T N 0.029 114.588 114.554 0.007 0.000 2.971 135 T HA 0.716 5.066 4.350 -0.000 0.000 0.304 135 T C -0.824 173.873 174.700 -0.006 0.000 1.038 135 T CA 0.311 62.407 62.100 -0.007 0.000 1.007 135 T CB 1.585 70.510 68.868 0.094 0.000 1.055 135 T HN 1.564 nan 8.240 nan 0.000 0.451 136 S N 2.554 118.187 115.700 -0.112 0.000 2.652 136 S HA 0.548 5.018 4.470 -0.000 0.000 0.273 136 S C -1.911 172.591 174.600 -0.164 0.000 1.172 136 S CA -0.591 57.582 58.200 -0.045 0.000 1.009 136 S CB 0.454 63.637 63.200 -0.028 0.000 1.094 136 S HN 0.567 nan 8.310 nan 0.000 0.471 137 Y N 5.039 125.371 120.300 0.054 0.000 2.328 137 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 137 Y C -1.553 174.387 175.900 0.068 0.000 1.008 137 Y CA -1.457 56.686 58.100 0.071 0.000 1.129 137 Y CB 1.235 39.744 38.460 0.081 0.000 1.185 137 Y HN 0.509 nan 8.280 nan 0.000 0.476 138 P HA 0.135 nan 4.420 nan 0.000 0.276 138 P C -0.515 176.910 177.300 0.208 0.000 1.252 138 P CA -0.213 62.977 63.100 0.150 0.000 0.802 138 P CB 1.806 33.565 31.700 0.097 0.000 1.035 139 D N -0.627 119.874 120.400 0.168 0.000 2.324 139 D HA 0.040 4.680 4.640 -0.000 0.000 0.212 139 D C 0.753 177.213 176.300 0.265 0.000 0.984 139 D CA 0.705 54.796 54.000 0.151 0.000 0.885 139 D CB 0.440 41.291 40.800 0.085 0.000 0.996 139 D HN 0.258 nan 8.370 nan 0.000 0.505 140 V N -0.464 119.596 119.914 0.244 0.000 2.837 140 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 140 V C 0.370 176.530 176.094 0.110 0.000 1.059 140 V CA -1.059 61.391 62.300 0.250 0.000 1.004 140 V CB 2.032 33.919 31.823 0.107 0.000 1.045 140 V HN -0.070 nan 8.190 nan 0.000 0.465 141 L N 3.067 124.230 121.223 -0.101 0.000 2.455 141 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 141 L C 0.136 176.739 176.870 -0.445 0.000 1.174 141 L CA 0.243 54.657 54.840 -0.710 0.000 0.869 141 L CB 0.765 42.386 42.059 -0.730 0.000 1.130 141 L HN 0.805 nan 8.230 nan 0.000 0.474 142 K N 3.612 123.724 120.400 -0.481 0.000 2.156 142 K HA 0.449 4.769 4.320 -0.000 0.000 0.254 142 K C -0.879 175.454 176.600 -0.445 0.000 0.950 142 K CA -0.416 55.648 56.287 -0.371 0.000 0.849 142 K CB 1.974 34.325 32.500 -0.250 0.000 1.100 142 K HN 0.579 nan 8.250 nan 0.000 0.434 143 c N 1.616 119.842 118.600 -0.623 0.000 2.779 143 c HA 0.712 5.282 4.570 -0.000 0.000 0.314 143 c C -0.990 172.714 174.090 -0.643 0.000 1.231 143 c CA -0.793 55.114 56.329 -0.704 0.000 1.652 143 c CB 1.340 43.283 42.510 -0.946 0.000 2.198 143 c HN 0.754 nan 8.230 nan 0.000 0.483 144 L N 2.454 123.533 121.223 -0.240 0.000 2.543 144 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 144 L C -1.083 175.868 176.870 0.135 0.000 0.945 144 L CA -0.161 54.697 54.840 0.030 0.000 0.869 144 L CB 1.111 43.194 42.059 0.041 0.000 1.294 144 L HN 0.630 nan 8.230 nan 0.000 0.405 145 K N 4.196 124.746 120.400 0.249 0.000 2.227 145 K HA 0.865 5.185 4.320 -0.000 0.000 0.280 145 K C -0.838 175.901 176.600 0.232 0.000 1.041 145 K CA -0.326 56.081 56.287 0.199 0.000 0.905 145 K CB 1.595 34.211 32.500 0.193 0.000 1.068 145 K HN 0.707 nan 8.250 nan 0.000 0.470 146 A N 4.422 127.311 122.820 0.115 0.000 2.520 146 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 146 A C -2.806 174.716 177.584 -0.105 0.000 1.051 146 A CA -1.538 50.497 52.037 -0.003 0.000 0.690 146 A CB 1.565 20.567 19.000 0.002 0.000 1.281 146 A HN 0.438 nan 8.150 nan 0.000 0.402 147 P HA 0.470 nan 4.420 nan 0.000 0.286 147 P C -0.525 176.709 177.300 -0.109 0.000 1.261 147 P CA -0.279 62.733 63.100 -0.146 0.000 0.821 147 P CB 0.962 32.566 31.700 -0.160 0.000 1.013 148 I N 2.506 123.041 120.570 -0.060 0.000 2.588 148 I HA 0.073 4.243 4.170 -0.000 0.000 0.283 148 I C 0.932 177.046 176.117 -0.004 0.000 1.119 148 I CA -0.147 61.154 61.300 0.001 0.000 1.419 148 I CB 0.084 38.020 38.000 -0.107 0.000 1.394 148 I HN 0.139 nan 8.210 nan 0.000 0.562 149 L N 5.141 126.396 121.223 0.054 0.000 2.399 149 L HA 0.317 4.657 4.340 -0.000 0.000 0.265 149 L C 0.675 177.570 176.870 0.042 0.000 1.089 149 L CA -0.659 54.199 54.840 0.028 0.000 0.802 149 L CB 1.342 43.423 42.059 0.037 0.000 1.180 149 L HN 0.674 nan 8.230 nan 0.000 0.454 150 S N -0.905 114.809 115.700 0.023 0.000 2.568 150 S HA -0.004 4.466 4.470 -0.000 0.000 0.282 150 S C 0.543 175.171 174.600 0.046 0.000 1.338 150 S CA -0.663 57.551 58.200 0.024 0.000 1.045 150 S CB 0.757 63.965 63.200 0.014 0.000 0.873 150 S HN 0.585 nan 8.310 nan 0.000 0.516 151 D N 1.869 122.298 120.400 0.048 0.000 2.178 151 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 151 D C 2.237 178.572 176.300 0.058 0.000 0.980 151 D CA 1.726 55.765 54.000 0.066 0.000 0.842 151 D CB -0.466 40.370 40.800 0.059 0.000 0.948 151 D HN 0.775 nan 8.370 nan 0.000 0.472 152 S N 0.734 116.458 115.700 0.040 0.000 2.368 152 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 152 S C 2.168 176.787 174.600 0.032 0.000 1.029 152 S CA 1.555 59.775 58.200 0.033 0.000 0.988 152 S CB -0.473 62.740 63.200 0.022 0.000 0.838 152 S HN 0.277 nan 8.310 nan 0.000 0.462 153 S N 0.648 116.365 115.700 0.028 0.000 2.402 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 153 S C 2.111 176.728 174.600 0.028 0.000 1.021 153 S CA 0.783 58.994 58.200 0.019 0.000 0.974 153 S CB -1.335 61.874 63.200 0.015 0.000 0.800 153 S HN 0.676 nan 8.310 nan 0.000 0.484 154 c N 2.109 120.746 118.600 0.061 0.000 2.462 154 c HA 0.092 4.662 4.570 -0.000 0.000 0.278 154 c C 2.732 176.904 174.090 0.136 0.000 1.253 154 c CA 1.147 57.539 56.329 0.105 0.000 1.713 154 c CB -1.158 41.420 42.510 0.113 0.000 2.049 154 c HN 0.658 nan 8.230 nan 0.000 0.477 155 K N 0.488 120.953 120.400 0.107 0.000 2.211 155 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 155 K C 2.182 178.829 176.600 0.078 0.000 1.050 155 K CA 1.594 57.950 56.287 0.115 0.000 0.945 155 K CB -0.170 32.383 32.500 0.088 0.000 0.732 155 K HN 0.435 nan 8.250 nan 0.000 0.451 156 S N 0.845 116.566 115.700 0.034 0.000 2.383 156 S HA -0.095 4.374 4.470 -0.000 0.000 0.227 156 S C 2.060 176.627 174.600 -0.056 0.000 1.026 156 S CA 1.110 59.309 58.200 -0.002 0.000 0.981 156 S CB -0.064 63.130 63.200 -0.010 0.000 0.818 156 S HN 0.422 nan 8.310 nan 0.000 0.472 157 A N 0.069 122.816 122.820 -0.121 0.000 1.968 157 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 157 A C 0.412 177.669 177.584 -0.545 0.000 1.169 157 A CA 0.805 52.618 52.037 -0.374 0.000 0.638 157 A CB -0.272 18.417 19.000 -0.517 0.000 0.812 157 A HN 0.562 nan 8.150 nan 0.000 0.446 158 Y N -0.623 119.710 120.300 0.054 0.000 2.584 158 Y HA 0.335 4.885 4.550 -0.000 0.000 0.358 158 Y C -2.719 173.245 175.900 0.106 0.000 1.028 158 Y CA -2.806 55.363 58.100 0.115 0.000 1.148 158 Y CB 0.339 38.920 38.460 0.201 0.000 1.126 158 Y HN 0.083 nan 8.280 nan 0.000 0.658 159 P HA -0.002 nan 4.420 nan 0.000 0.260 159 P C 1.028 178.398 177.300 0.117 0.000 1.172 159 P CA 1.657 64.823 63.100 0.109 0.000 0.760 159 P CB 0.590 32.327 31.700 0.062 0.000 0.773 160 G N 3.126 111.986 108.800 0.100 0.000 2.166 160 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 160 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 160 G C 0.776 175.729 174.900 0.088 0.000 0.986 160 G CA 0.331 45.477 45.100 0.078 0.000 0.683 160 G HN 0.587 nan 8.290 nan 0.000 0.527 161 Q N -1.131 118.761 119.800 0.154 0.000 2.316 161 Q HA 0.316 4.656 4.340 -0.000 0.000 0.235 161 Q C 0.789 176.929 176.000 0.233 0.000 0.863 161 Q CA -0.092 55.811 55.803 0.166 0.000 0.939 161 Q CB 0.864 29.759 28.738 0.262 0.000 1.108 161 Q HN 0.505 nan 8.270 nan 0.000 0.522 162 I N 2.379 123.087 120.570 0.230 0.000 2.342 162 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 162 I C 0.820 177.020 176.117 0.138 0.000 1.010 162 I CA 0.178 61.600 61.300 0.204 0.000 1.308 162 I CB 0.861 38.965 38.000 0.172 0.000 1.400 162 I HN 0.060 nan 8.210 nan 0.000 0.488 163 T N 1.079 115.712 114.554 0.131 0.000 2.919 163 T HA 0.290 4.640 4.350 -0.000 0.000 0.282 163 T C 1.130 175.886 174.700 0.093 0.000 1.020 163 T CA -0.200 61.955 62.100 0.092 0.000 0.994 163 T CB 1.345 70.259 68.868 0.077 0.000 1.180 163 T HN 0.557 nan 8.240 nan 0.000 0.566 164 S N 0.188 115.928 115.700 0.066 0.000 2.547 164 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 164 S C 0.967 175.612 174.600 0.074 0.000 0.980 164 S CA 0.241 58.476 58.200 0.058 0.000 0.941 164 S CB -0.669 62.544 63.200 0.022 0.000 0.763 164 S HN 0.699 nan 8.310 nan 0.000 0.532 165 N N 0.935 119.694 118.700 0.098 0.000 2.276 165 N HA 0.371 5.111 4.740 -0.000 0.000 0.212 165 N C -0.422 175.220 175.510 0.221 0.000 1.127 165 N CA 0.255 53.399 53.050 0.156 0.000 0.834 165 N CB 0.245 38.841 38.487 0.181 0.000 1.014 165 N HN 0.536 nan 8.380 nan 0.000 0.491 166 M N 0.207 119.923 119.600 0.194 0.000 2.550 166 M HA 0.486 4.966 4.480 -0.000 0.000 0.292 166 M C -1.303 175.129 176.300 0.220 0.000 1.221 166 M CA -1.046 54.347 55.300 0.155 0.000 0.873 166 M CB 2.668 35.334 32.600 0.110 0.000 1.727 166 M HN -0.036 nan 8.290 nan 0.000 0.459 167 F N -0.968 119.021 119.950 0.064 0.000 2.645 167 F HA 0.856 5.383 4.527 0.000 0.000 0.310 167 F C -1.659 174.186 175.800 0.076 0.000 1.102 167 F CA -1.196 56.840 58.000 0.060 0.000 0.952 167 F CB 0.862 39.901 39.000 0.065 0.000 1.326 167 F HN 0.548 nan 8.300 nan 0.000 0.456 168 c N 2.183 120.925 118.600 0.238 0.000 2.397 168 c HA 1.004 5.574 4.570 -0.000 0.000 0.343 168 c C 0.139 174.412 174.090 0.305 0.000 1.188 168 c CA 0.010 56.424 56.329 0.142 0.000 1.992 168 c CB 0.705 43.267 42.510 0.088 0.000 2.358 168 c HN 1.141 nan 8.230 nan 0.000 0.518 169 A N 1.454 124.439 122.820 0.275 0.000 2.572 169 A HA 0.984 5.304 4.320 -0.000 0.000 0.295 169 A C -0.193 177.449 177.584 0.096 0.000 1.072 169 A CA 0.381 52.515 52.037 0.161 0.000 0.691 169 A CB 1.242 20.286 19.000 0.072 0.000 1.291 169 A HN 2.255 nan 8.150 nan 0.000 0.404 170 G N -0.514 108.225 108.800 -0.103 0.000 2.236 170 G HA2 0.372 4.332 3.960 -0.000 0.000 0.231 170 G HA3 0.372 4.332 3.960 -0.000 0.000 0.231 170 G C -1.742 172.877 174.900 -0.468 0.000 1.334 170 G CA -0.309 44.701 45.100 -0.150 0.000 1.137 170 G HN 1.388 nan 8.290 nan 0.000 0.482 171 Y N 0.400 120.733 120.300 0.056 0.000 2.346 171 Y HA 0.578 5.128 4.550 0.000 0.000 0.332 171 Y C 1.392 177.310 175.900 0.029 0.000 0.985 171 Y CA -0.888 57.235 58.100 0.039 0.000 1.112 171 Y CB 1.778 40.258 38.460 0.033 0.000 1.170 171 Y HN 0.433 nan 8.280 nan 0.000 0.447 172 L N 1.933 123.231 121.223 0.124 0.000 2.265 172 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 172 L C 2.205 179.121 176.870 0.075 0.000 1.117 172 L CA 1.275 56.158 54.840 0.072 0.000 0.782 172 L CB -0.085 41.996 42.059 0.037 0.000 0.914 172 L HN 0.742 nan 8.230 nan 0.000 0.441 173 E N 1.033 121.297 120.200 0.107 0.000 2.347 173 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 173 E C 1.023 177.658 176.600 0.058 0.000 1.008 173 E CA 0.814 57.256 56.400 0.069 0.000 0.852 173 E CB -0.027 29.712 29.700 0.064 0.000 0.783 173 E HN 0.338 nan 8.360 nan 0.000 0.505 174 G N -0.304 108.549 108.800 0.088 0.000 2.756 174 G HA2 0.030 3.990 3.960 -0.000 0.000 0.678 174 G HA3 0.030 3.990 3.960 -0.000 0.000 0.678 174 G C 0.687 175.609 174.900 0.038 0.000 1.349 174 G CA 0.421 45.561 45.100 0.067 0.000 0.847 174 G HN 0.979 nan 8.290 nan 0.000 0.548 175 G N -1.313 107.504 108.800 0.028 0.000 2.284 175 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.230 175 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.230 175 G C 0.258 175.156 174.900 -0.004 0.000 1.021 175 G CA 1.356 46.453 45.100 -0.004 0.000 0.619 175 G HN 1.378 nan 8.290 nan 0.000 0.510 176 K N 0.635 121.055 120.400 0.033 0.000 2.507 176 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 176 K C -1.544 175.160 176.600 0.173 0.000 0.943 176 K CA -0.696 55.635 56.287 0.074 0.000 0.808 176 K CB 2.317 34.813 32.500 -0.008 0.000 1.142 176 K HN 0.185 nan 8.250 nan 0.000 0.426 177 D N 0.435 120.912 120.400 0.128 0.000 2.755 177 D HA 0.136 4.776 4.640 -0.000 0.000 0.277 177 D C -0.930 175.434 176.300 0.107 0.000 1.261 177 D CA -0.312 53.770 54.000 0.137 0.000 0.759 177 D CB 1.428 42.293 40.800 0.107 0.000 1.279 177 D HN 0.395 nan 8.370 nan 0.000 0.420 178 S N -0.367 115.411 115.700 0.131 0.000 2.686 178 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 178 S C 0.101 174.745 174.600 0.073 0.000 1.194 178 S CA -0.424 57.843 58.200 0.112 0.000 0.990 178 S CB 1.461 64.772 63.200 0.186 0.000 1.029 178 S HN 0.777 nan 8.310 nan 0.000 0.560 179 c N -0.879 117.767 118.600 0.076 0.000 3.272 179 c HA 0.502 5.072 4.570 -0.000 0.000 0.363 179 c C -1.431 172.732 174.090 0.122 0.000 1.514 179 c CA -0.489 55.882 56.329 0.071 0.000 1.185 179 c CB 0.609 43.137 42.510 0.029 0.000 1.716 179 c HN 0.991 nan 8.230 nan 0.000 0.440 180 Q N 0.683 120.565 119.800 0.137 0.000 2.304 180 Q HA 0.404 4.744 4.340 -0.000 0.000 0.315 180 Q C 1.030 177.227 176.000 0.329 0.000 1.075 180 Q CA 2.326 58.263 55.803 0.224 0.000 0.988 180 Q CB 0.109 28.992 28.738 0.242 0.000 1.146 180 Q HN 1.635 nan 8.270 nan 0.000 0.383 181 G N 2.706 111.718 108.800 0.354 0.000 2.254 181 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.225 181 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.225 181 G C 0.539 175.690 174.900 0.419 0.000 1.003 181 G CA 0.174 45.546 45.100 0.454 0.000 0.622 181 G HN 0.630 nan 8.290 nan 0.000 0.507 182 D N 1.087 121.660 120.400 0.288 0.000 2.346 182 D HA 0.193 4.833 4.640 -0.000 0.000 0.206 182 D C 1.338 177.754 176.300 0.194 0.000 1.001 182 D CA 0.717 54.853 54.000 0.227 0.000 0.871 182 D CB 0.091 40.985 40.800 0.156 0.000 0.943 182 D HN 0.364 nan 8.370 nan 0.000 0.518 183 S N -0.305 115.511 115.700 0.194 0.000 2.573 183 S HA 0.251 4.721 4.470 -0.000 0.000 0.297 183 S C 1.575 176.207 174.600 0.053 0.000 1.280 183 S CA 0.892 59.186 58.200 0.158 0.000 1.061 183 S CB 0.785 64.128 63.200 0.238 0.000 0.812 183 S HN 0.490 nan 8.310 nan 0.000 0.500 184 G N 2.200 111.020 108.800 0.034 0.000 2.225 184 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.254 184 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.254 184 G C 0.447 175.392 174.900 0.074 0.000 0.988 184 G CA -0.011 45.092 45.100 0.006 0.000 0.625 184 G HN 1.142 nan 8.290 nan 0.000 0.527 185 G N 0.888 109.756 108.800 0.113 0.000 2.651 185 G HA2 0.575 4.535 3.960 -0.000 0.000 0.260 185 G HA3 0.575 4.535 3.960 -0.000 0.000 0.260 185 G C -1.811 173.173 174.900 0.140 0.000 1.216 185 G CA -0.153 45.025 45.100 0.131 0.000 0.913 185 G HN 0.379 nan 8.290 nan 0.000 0.535 186 P HA 0.330 nan 4.420 nan 0.000 0.282 186 P C -0.883 176.476 177.300 0.098 0.000 1.249 186 P CA -0.389 62.803 63.100 0.154 0.000 0.806 186 P CB 1.908 33.778 31.700 0.282 0.000 0.984 187 V N 3.505 123.454 119.914 0.057 0.000 2.398 187 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 187 V C 0.145 176.247 176.094 0.013 0.000 1.014 187 V CA -0.636 61.653 62.300 -0.018 0.000 0.838 187 V CB 1.816 33.575 31.823 -0.108 0.000 1.018 187 V HN 0.277 nan 8.190 nan 0.000 0.432 188 V N 4.097 124.016 119.914 0.009 0.000 2.435 188 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 188 V C -0.205 175.875 176.094 -0.023 0.000 1.030 188 V CA -0.281 61.999 62.300 -0.033 0.000 0.881 188 V CB 1.714 33.498 31.823 -0.064 0.000 0.983 188 V HN 0.973 nan 8.190 nan 0.000 0.445 189 c N 2.605 121.178 118.600 -0.045 0.000 2.431 189 c HA 0.539 5.109 4.570 -0.000 0.000 0.321 189 c C 0.822 174.885 174.090 -0.046 0.000 1.202 189 c CA -0.869 55.433 56.329 -0.045 0.000 1.398 189 c CB 0.615 43.081 42.510 -0.073 0.000 2.047 189 c HN 1.000 nan 8.230 nan 0.000 0.465 190 S N 1.235 116.916 115.700 -0.031 0.000 3.614 190 S HA -0.114 4.356 4.470 -0.000 0.000 0.360 190 S C 1.240 175.821 174.600 -0.031 0.000 1.023 190 S CA 1.657 59.841 58.200 -0.027 0.000 1.114 190 S CB -1.496 61.684 63.200 -0.034 0.000 0.907 190 S HN 2.507 nan 8.310 nan 0.000 0.470 191 G N -0.589 108.192 108.800 -0.033 0.000 2.155 191 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 191 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 191 G C -0.181 174.670 174.900 -0.082 0.000 0.983 191 G CA 0.786 45.858 45.100 -0.048 0.000 0.676 191 G HN 0.570 nan 8.290 nan 0.000 0.528 192 K N -0.522 119.828 120.400 -0.084 0.000 2.316 192 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 192 K C -0.433 176.109 176.600 -0.096 0.000 0.934 192 K CA -1.327 54.909 56.287 -0.086 0.000 0.802 192 K CB 2.211 34.678 32.500 -0.055 0.000 1.171 192 K HN 0.235 nan 8.250 nan 0.000 0.426 193 L N 3.760 124.926 121.223 -0.096 0.000 2.454 193 L HA 0.054 4.394 4.340 -0.000 0.000 0.284 193 L C 0.909 177.789 176.870 0.017 0.000 1.139 193 L CA 0.730 55.533 54.840 -0.061 0.000 0.911 193 L CB 0.141 42.169 42.059 -0.052 0.000 1.262 193 L HN 0.424 nan 8.230 nan 0.000 0.453 194 Q N 3.434 123.254 119.800 0.033 0.000 2.391 194 Q HA 0.372 4.712 4.340 -0.000 0.000 0.211 194 Q C 0.595 176.758 176.000 0.272 0.000 0.908 194 Q CA 0.642 56.488 55.803 0.071 0.000 0.920 194 Q CB 1.049 29.750 28.738 -0.063 0.000 1.056 194 Q HN 0.769 nan 8.270 nan 0.000 0.523 195 G N 0.108 109.079 108.800 0.285 0.000 2.672 195 G HA2 0.684 4.644 3.960 -0.000 0.000 0.292 195 G HA3 0.684 4.644 3.960 -0.000 0.000 0.292 195 G C -1.339 173.680 174.900 0.197 0.000 1.375 195 G CA -0.573 44.740 45.100 0.355 0.000 0.890 195 G HN 0.020 nan 8.290 nan 0.000 0.476 196 I N 0.613 121.303 120.570 0.200 0.000 2.499 196 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 196 I C -0.067 176.198 176.117 0.248 0.000 1.048 196 I CA -1.072 60.335 61.300 0.178 0.000 1.062 196 I CB 2.432 40.500 38.000 0.114 0.000 1.238 196 I HN 0.143 nan 8.210 nan 0.000 0.426 197 V N 5.120 125.197 119.914 0.272 0.000 2.475 197 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 197 V C 0.860 177.026 176.094 0.119 0.000 1.003 197 V CA 0.817 63.257 62.300 0.233 0.000 1.120 197 V CB 0.674 32.630 31.823 0.221 0.000 0.937 197 V HN 0.976 nan 8.190 nan 0.000 0.476 198 S N 5.209 120.887 115.700 -0.037 0.000 3.142 198 S HA 0.347 4.817 4.470 -0.000 0.000 0.223 198 S C 0.152 174.869 174.600 0.194 0.000 0.939 198 S CA 0.141 58.438 58.200 0.161 0.000 0.826 198 S CB 0.473 63.759 63.200 0.144 0.000 0.823 198 S HN 0.883 nan 8.310 nan 0.000 0.612 199 W N -0.243 120.895 121.300 -0.269 0.000 2.894 199 W HA 0.627 5.286 4.660 -0.001 0.000 0.424 199 W C -0.154 176.171 176.519 -0.324 0.000 1.072 199 W CA -0.286 56.899 57.345 -0.267 0.000 1.194 199 W CB 0.158 29.455 29.460 -0.272 0.000 1.471 199 W HN 0.667 nan 8.180 nan 0.000 0.608 200 G N 0.110 108.903 108.800 -0.012 0.000 2.345 200 G HA2 0.357 4.317 3.960 -0.000 0.000 0.285 200 G HA3 0.357 4.317 3.960 -0.000 0.000 0.285 200 G C -1.981 173.033 174.900 0.190 0.000 1.297 200 G CA -0.164 44.805 45.100 -0.219 0.000 0.875 200 G HN 0.798 nan 8.290 nan 0.000 0.506 201 S N 0.093 115.949 115.700 0.260 0.000 2.566 201 S HA 0.651 5.121 4.470 -0.000 0.000 0.324 201 S C 0.887 175.575 174.600 0.147 0.000 1.081 201 S CA 1.274 59.629 58.200 0.259 0.000 1.105 201 S CB 0.174 63.574 63.200 0.333 0.000 0.981 201 S HN 2.630 nan 8.310 nan 0.000 0.464 202 G N 3.642 112.509 108.800 0.112 0.000 2.564 202 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 202 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 202 G C -0.334 174.606 174.900 0.068 0.000 1.242 202 G CA 0.014 45.160 45.100 0.078 0.000 0.951 202 G HN 1.266 nan 8.290 nan 0.000 0.564 203 c N -0.500 118.132 118.600 0.053 0.000 2.642 203 c HA 0.811 5.380 4.570 -0.000 0.000 0.344 203 c C 1.034 175.150 174.090 0.043 0.000 1.110 203 c CA 0.808 57.164 56.329 0.046 0.000 1.298 203 c CB 0.528 43.058 42.510 0.033 0.000 1.827 203 c HN 2.682 nan 8.230 nan 0.000 0.467 204 A N 2.456 125.309 122.820 0.054 0.000 2.826 204 A HA -0.176 4.144 4.320 -0.000 0.000 0.274 204 A C 0.254 177.867 177.584 0.048 0.000 1.443 204 A CA 1.028 53.099 52.037 0.057 0.000 0.833 204 A CB -1.390 17.635 19.000 0.042 0.000 1.023 204 A HN 0.838 nan 8.150 nan 0.000 0.600 205 Q N -0.004 119.824 119.800 0.048 0.000 2.260 205 Q HA 0.344 4.684 4.340 -0.000 0.000 0.242 205 Q C 0.449 176.468 176.000 0.032 0.000 0.932 205 Q CA -0.305 55.520 55.803 0.036 0.000 0.891 205 Q CB 0.864 29.624 28.738 0.035 0.000 1.222 205 Q HN 0.622 nan 8.270 nan 0.000 0.453 206 K N 2.191 122.603 120.400 0.020 0.000 2.448 206 K HA -0.091 4.229 4.320 -0.000 0.000 0.278 206 K C -0.141 176.455 176.600 -0.006 0.000 1.009 206 K CA 0.140 56.436 56.287 0.015 0.000 0.995 206 K CB 0.246 32.751 32.500 0.009 0.000 0.917 206 K HN 0.499 nan 8.250 nan 0.000 0.481 207 N N 2.230 120.925 118.700 -0.009 0.000 2.708 207 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 207 N C -1.265 174.179 175.510 -0.110 0.000 1.123 207 N CA 1.042 54.063 53.050 -0.048 0.000 0.739 207 N CB -0.410 38.043 38.487 -0.057 0.000 1.113 207 N HN 0.561 nan 8.380 nan 0.000 0.561 208 K N -0.081 120.282 120.400 -0.062 0.000 2.920 208 K HA 0.308 4.628 4.320 -0.000 0.000 0.175 208 K C -2.341 174.299 176.600 0.067 0.000 1.099 208 K CA -1.153 55.092 56.287 -0.070 0.000 0.939 208 K CB 1.936 34.429 32.500 -0.011 0.000 1.148 208 K HN 0.127 nan 8.250 nan 0.000 0.613 209 P HA 0.076 nan 4.420 nan 0.000 0.272 209 P C 0.413 177.737 177.300 0.040 0.000 1.240 209 P CA -0.165 62.988 63.100 0.087 0.000 0.791 209 P CB 0.864 32.609 31.700 0.075 0.000 0.978 210 G N -0.154 108.635 108.800 -0.019 0.000 2.483 210 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 210 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 210 G C -0.570 173.943 174.900 -0.645 0.000 1.248 210 G CA -0.396 44.514 45.100 -0.317 0.000 0.838 210 G HN 0.346 nan 8.290 nan 0.000 0.566 211 V N 1.890 121.117 119.914 -1.145 0.000 2.459 211 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 211 V C -0.950 174.348 176.094 -1.326 0.000 1.029 211 V CA -0.615 60.947 62.300 -1.231 0.000 0.874 211 V CB 0.874 31.523 31.823 -1.957 0.000 0.985 211 V HN 0.632 nan 8.190 nan 0.000 0.438 212 Y N 0.760 120.640 120.300 -0.699 0.000 2.499 212 Y HA 0.489 5.038 4.550 -0.000 0.000 0.347 212 Y C 0.782 176.412 175.900 -0.450 0.000 0.987 212 Y CA -0.908 56.809 58.100 -0.637 0.000 1.044 212 Y CB 1.841 39.688 38.460 -1.021 0.000 1.245 212 Y HN 0.531 nan 8.280 nan 0.000 0.461 213 T N 2.623 117.170 114.554 -0.012 0.000 2.888 213 T HA 0.051 4.401 4.350 -0.000 0.000 0.301 213 T C 0.085 174.949 174.700 0.273 0.000 1.001 213 T CA -0.475 61.694 62.100 0.115 0.000 1.147 213 T CB 0.151 69.063 68.868 0.073 0.000 0.931 213 T HN 0.384 nan 8.240 nan 0.000 0.541 214 K N 4.061 124.705 120.400 0.406 0.000 2.127 214 K HA 0.178 4.498 4.320 -0.000 0.000 0.261 214 K C 1.067 177.936 176.600 0.449 0.000 1.129 214 K CA -0.314 56.282 56.287 0.514 0.000 0.993 214 K CB -0.150 32.593 32.500 0.406 0.000 1.410 214 K HN 0.398 nan 8.250 nan 0.000 0.380 215 V N 3.105 123.259 119.914 0.400 0.000 2.453 215 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 215 V C 2.345 178.614 176.094 0.291 0.000 1.068 215 V CA 1.963 64.486 62.300 0.372 0.000 1.070 215 V CB -1.048 30.919 31.823 0.241 0.000 0.664 215 V HN 0.986 nan 8.190 nan 0.000 0.461 216 c N 0.345 119.043 118.600 0.164 0.000 2.409 216 c HA -0.091 4.479 4.570 -0.000 0.000 0.284 216 c C 2.243 176.351 174.090 0.031 0.000 1.354 216 c CA 0.695 57.069 56.329 0.075 0.000 1.787 216 c CB -1.666 40.853 42.510 0.015 0.000 1.900 216 c HN 0.579 nan 8.230 nan 0.000 0.520 217 N N 0.043 118.724 118.700 -0.031 0.000 2.494 217 N HA 0.051 4.791 4.740 -0.000 0.000 0.182 217 N C 0.687 175.949 175.510 -0.412 0.000 1.076 217 N CA 0.942 53.828 53.050 -0.274 0.000 0.908 217 N CB -0.360 37.836 38.487 -0.485 0.000 0.967 217 N HN 0.769 nan 8.380 nan 0.000 0.449 218 Y N -1.083 119.294 120.300 0.127 0.000 2.531 218 Y HA 0.259 4.810 4.550 0.001 0.000 0.249 218 Y C 1.784 177.839 175.900 0.259 0.000 1.168 218 Y CA -0.290 57.950 58.100 0.233 0.000 1.226 218 Y CB 0.200 38.823 38.460 0.273 0.000 1.177 218 Y HN -0.206 nan 8.280 nan 0.000 0.527 219 V N -0.787 119.270 119.914 0.239 0.000 2.332 219 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 219 V C 2.123 178.290 176.094 0.121 0.000 1.055 219 V CA 2.444 64.836 62.300 0.154 0.000 1.038 219 V CB -0.667 31.205 31.823 0.081 0.000 0.651 219 V HN 0.366 nan 8.190 nan 0.000 0.450 220 S N -1.430 114.345 115.700 0.126 0.000 2.368 220 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 220 S C 1.508 176.186 174.600 0.129 0.000 1.030 220 S CA 1.795 60.052 58.200 0.095 0.000 0.999 220 S CB -0.473 62.779 63.200 0.087 0.000 0.844 220 S HN 0.799 nan 8.310 nan 0.000 0.459 221 W N 2.334 123.671 121.300 0.061 0.000 2.358 221 W HA -0.050 4.609 4.660 -0.002 0.000 0.303 221 W C 1.646 178.171 176.519 0.010 0.000 1.208 221 W CA 0.966 58.350 57.345 0.066 0.000 1.274 221 W CB -0.485 29.093 29.460 0.198 0.000 1.138 221 W HN 0.189 nan 8.180 nan 0.000 0.515 222 I N 0.848 121.391 120.570 -0.044 0.000 2.142 222 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 222 I C 2.452 178.321 176.117 -0.412 0.000 1.078 222 I CA 1.817 62.899 61.300 -0.362 0.000 1.343 222 I CB -0.662 37.301 38.000 -0.062 0.000 1.046 222 I HN -0.075 nan 8.210 nan 0.000 0.405 223 K N 0.410 120.678 120.400 -0.220 0.000 2.057 223 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 223 K C 2.177 178.628 176.600 -0.249 0.000 1.049 223 K CA 1.503 57.664 56.287 -0.211 0.000 0.931 223 K CB -0.184 32.253 32.500 -0.105 0.000 0.714 223 K HN 0.410 nan 8.250 nan 0.000 0.440 224 Q N -0.218 119.450 119.800 -0.220 0.000 2.119 224 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 224 Q C 2.055 177.876 176.000 -0.299 0.000 0.972 224 Q CA 1.531 57.215 55.803 -0.198 0.000 0.847 224 Q CB -0.015 28.656 28.738 -0.112 0.000 0.903 224 Q HN 0.279 nan 8.270 nan 0.000 0.433 225 T N 1.009 115.263 114.554 -0.500 0.000 2.777 225 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 225 T C 1.737 176.072 174.700 -0.609 0.000 1.040 225 T CA 0.924 62.669 62.100 -0.592 0.000 1.141 225 T CB -0.095 68.167 68.868 -1.009 0.000 0.868 225 T HN 0.069 nan 8.240 nan 0.000 0.444 226 I N 1.729 121.814 120.570 -0.809 0.000 2.315 226 I HA -0.039 4.130 4.170 -0.000 0.000 0.248 226 I C 2.641 178.510 176.117 -0.414 0.000 1.117 226 I CA 0.618 61.295 61.300 -1.038 0.000 1.404 226 I CB -0.814 36.477 38.000 -1.182 0.000 1.071 226 I HN 0.168 nan 8.210 nan 0.000 0.419 227 A N -1.006 121.641 122.820 -0.289 0.000 2.067 227 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 227 A C 2.271 179.810 177.584 -0.074 0.000 1.158 227 A CA 1.768 53.725 52.037 -0.133 0.000 0.661 227 A CB -0.514 18.416 19.000 -0.117 0.000 0.801 227 A HN 0.387 nan 8.150 nan 0.000 0.452 228 S N -0.123 115.518 115.700 -0.099 0.000 2.557 228 S HA 0.201 4.671 4.470 -0.000 0.000 0.223 228 S C 0.325 174.931 174.600 0.011 0.000 0.969 228 S CA -0.519 57.655 58.200 -0.042 0.000 0.927 228 S CB -0.072 63.093 63.200 -0.059 0.000 0.806 228 S HN 0.591 nan 8.310 nan 0.000 0.489 229 N N 0.000 118.739 118.700 0.064 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 229 N CA 0.000 53.171 53.050 0.202 0.000 0.885 229 N CB 0.000 38.654 38.487 0.279 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667