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 3g6e_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 R N 0.679 121.209 120.500 0.049 0.000 2.643 2 R HA 0.438 4.778 4.340 0.000 0.000 0.270 2 R C 0.741 177.098 176.300 0.096 0.000 1.061 2 R CA 0.612 56.740 56.100 0.047 0.000 1.107 2 R CB 0.640 30.943 30.300 0.005 0.000 0.999 2 R HN 0.910 nan 8.270 nan 0.000 0.460 3 S N 0.817 116.571 115.700 0.091 0.000 2.652 3 S HA 0.301 4.771 4.470 0.000 0.000 0.270 3 S C 1.034 175.717 174.600 0.138 0.000 1.243 3 S CA -0.393 57.860 58.200 0.088 0.000 0.999 3 S CB 1.780 65.076 63.200 0.161 0.000 0.973 3 S HN 0.679 nan 8.310 nan 0.000 0.544 4 A N 0.237 123.027 122.820 -0.050 0.000 2.014 4 A HA 0.092 4.412 4.320 0.000 0.000 0.218 4 A C 1.703 179.346 177.584 0.098 0.000 1.163 4 A CA 0.745 52.780 52.037 -0.003 0.000 0.652 4 A CB -1.200 17.657 19.000 -0.239 0.000 0.808 4 A HN 0.904 nan 8.150 nan 0.000 0.449 5 Y N 1.024 121.412 120.300 0.147 0.000 2.224 5 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 5 Y C 3.025 178.980 175.900 0.092 0.000 1.146 5 Y CA 1.197 59.356 58.100 0.099 0.000 1.182 5 Y CB -0.260 38.233 38.460 0.055 0.000 0.983 5 Y HN 0.488 nan 8.280 nan 0.000 0.524 6 S N -0.684 115.144 115.700 0.213 0.000 2.469 6 S HA -0.228 4.242 4.470 0.000 0.000 0.238 6 S C 1.417 175.989 174.600 -0.047 0.000 0.998 6 S CA 1.088 59.306 58.200 0.031 0.000 0.957 6 S CB -0.861 62.283 63.200 -0.093 0.000 0.764 6 S HN 0.522 nan 8.310 nan 0.000 0.514 7 Y N 1.112 121.459 120.300 0.078 0.000 2.420 7 Y HA 0.353 4.903 4.550 0.000 0.000 0.292 7 Y C 2.109 178.068 175.900 0.099 0.000 1.119 7 Y CA 0.354 58.493 58.100 0.065 0.000 1.229 7 Y CB -0.211 38.270 38.460 0.035 0.000 1.026 7 Y HN 0.262 nan 8.280 nan 0.000 0.554 8 I N -0.565 120.176 120.570 0.286 0.000 2.406 8 I HA -0.202 3.968 4.170 0.000 0.000 0.249 8 I C 2.534 178.838 176.117 0.312 0.000 1.122 8 I CA 1.018 62.492 61.300 0.291 0.000 1.431 8 I CB -0.261 37.890 38.000 0.251 0.000 1.087 8 I HN 0.058 nan 8.210 nan 0.000 0.424 9 R N 0.980 121.601 120.500 0.202 0.000 2.066 9 R HA -0.192 4.148 4.340 0.000 0.000 0.232 9 R C 2.071 178.463 176.300 0.153 0.000 1.131 9 R CA 1.686 57.878 56.100 0.153 0.000 0.955 9 R CB -0.190 30.156 30.300 0.077 0.000 0.851 9 R HN 0.296 nan 8.270 nan 0.000 0.432 10 D N -0.476 119.981 120.400 0.095 0.000 2.264 10 D HA -0.082 4.558 4.640 0.000 0.000 0.208 10 D C 1.374 177.714 176.300 0.066 0.000 0.966 10 D CA 0.978 55.009 54.000 0.052 0.000 0.864 10 D CB 0.298 41.085 40.800 -0.022 0.000 0.933 10 D HN 0.401 nan 8.370 nan 0.000 0.499 11 A N -0.271 122.609 122.820 0.100 0.000 1.930 11 A HA -0.106 4.214 4.320 0.000 0.000 0.215 11 A C 1.679 179.200 177.584 -0.105 0.000 1.176 11 A CA 0.377 52.415 52.037 0.001 0.000 0.632 11 A CB -0.986 18.020 19.000 0.012 0.000 0.819 11 A HN 0.275 nan 8.150 nan 0.000 0.445 12 W N 0.507 121.830 121.300 0.037 0.000 3.077 12 W HA 0.149 4.809 4.660 -0.000 0.000 0.245 12 W C 1.851 178.391 176.519 0.034 0.000 1.316 12 W CA 0.646 58.015 57.345 0.039 0.000 1.537 12 W CB 0.200 29.682 29.460 0.036 0.000 1.131 12 W HN 0.257 nan 8.180 nan 0.000 0.695 13 K N -0.088 120.402 120.400 0.151 0.000 2.228 13 K HA -0.024 4.296 4.320 0.000 0.000 0.202 13 K C 0.274 176.907 176.600 0.055 0.000 1.051 13 K CA 0.754 57.102 56.287 0.102 0.000 0.960 13 K CB -0.007 32.531 32.500 0.064 0.000 0.743 13 K HN -0.037 nan 8.250 nan 0.000 0.458 14 N N 0.788 119.487 118.700 -0.002 0.000 2.727 14 N HA 0.104 4.844 4.740 0.000 0.000 0.252 14 N C -2.457 172.976 175.510 -0.128 0.000 1.283 14 N CA -0.890 52.137 53.050 -0.039 0.000 0.782 14 N CB 1.622 40.088 38.487 -0.036 0.000 1.199 14 N HN -0.011 nan 8.380 nan 0.000 0.520 15 P HA 0.040 nan 4.420 nan 0.000 0.247 15 P C 0.889 178.070 177.300 -0.198 0.000 1.225 15 P CA 0.554 63.461 63.100 -0.322 0.000 0.768 15 P CB 0.194 31.717 31.700 -0.296 0.000 1.020 16 G N -1.257 107.477 108.800 -0.110 0.000 3.228 16 G HA2 0.087 4.047 3.960 0.000 0.000 0.245 16 G HA3 0.087 4.047 3.960 0.000 0.000 0.245 16 G C -0.146 174.709 174.900 -0.074 0.000 1.051 16 G CA -0.050 45.008 45.100 -0.069 0.000 0.809 16 G HN 0.131 nan 8.290 nan 0.000 0.531 17 D N -0.327 120.017 120.400 -0.093 0.000 2.350 17 D HA 0.548 5.188 4.640 0.000 0.000 0.238 17 D C 0.961 177.204 176.300 -0.096 0.000 0.989 17 D CA 0.697 54.649 54.000 -0.080 0.000 0.921 17 D CB 1.847 42.611 40.800 -0.060 0.000 1.297 17 D HN 0.299 nan 8.370 nan 0.000 0.490 18 G N 0.840 109.593 108.800 -0.078 0.000 2.569 18 G HA2 -0.335 3.625 3.960 0.000 0.000 0.259 18 G HA3 -0.335 3.625 3.960 0.000 0.000 0.259 18 G C 0.771 175.620 174.900 -0.086 0.000 1.263 18 G CA 0.343 45.398 45.100 -0.074 0.000 0.928 18 G HN 0.535 nan 8.290 nan 0.000 0.572 19 Q N -0.807 118.947 119.800 -0.077 0.000 2.224 19 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 19 Q C 2.758 178.701 176.000 -0.095 0.000 0.970 19 Q CA 1.408 57.167 55.803 -0.073 0.000 0.865 19 Q CB -0.108 28.600 28.738 -0.051 0.000 0.922 19 Q HN 0.468 nan 8.270 nan 0.000 0.445 20 L N 0.515 121.653 121.223 -0.141 0.000 2.141 20 L HA -0.062 4.278 4.340 0.000 0.000 0.209 20 L C 2.086 178.837 176.870 -0.199 0.000 1.094 20 L CA 1.599 56.307 54.840 -0.220 0.000 0.763 20 L CB -0.656 41.163 42.059 -0.400 0.000 0.908 20 L HN 0.093 nan 8.230 nan 0.000 0.437 21 A N -0.904 121.823 122.820 -0.154 0.000 1.902 21 A HA -0.263 4.057 4.320 0.000 0.000 0.217 21 A C 2.344 179.893 177.584 -0.058 0.000 1.181 21 A CA 1.871 53.843 52.037 -0.108 0.000 0.623 21 A CB -0.621 18.318 19.000 -0.101 0.000 0.818 21 A HN 0.567 nan 8.150 nan 0.000 0.443 22 E N -0.509 119.647 120.200 -0.074 0.000 2.072 22 E HA -0.092 4.258 4.350 0.000 0.000 0.190 22 E C 1.993 178.612 176.600 0.031 0.000 0.982 22 E CA 0.653 57.028 56.400 -0.042 0.000 0.803 22 E CB -0.150 29.501 29.700 -0.082 0.000 0.755 22 E HN 0.604 nan 8.360 nan 0.000 0.453 23 L N 0.722 121.925 121.223 -0.033 0.000 2.017 23 L HA -0.228 4.112 4.340 0.000 0.000 0.208 23 L C 2.648 179.451 176.870 -0.111 0.000 1.073 23 L CA 1.146 55.954 54.840 -0.053 0.000 0.745 23 L CB -0.190 41.832 42.059 -0.062 0.000 0.894 23 L HN 0.235 nan 8.230 nan 0.000 0.432 24 Q N -1.430 118.293 119.800 -0.128 0.000 2.167 24 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 24 Q C 1.832 177.733 176.000 -0.166 0.000 0.970 24 Q CA 1.539 57.214 55.803 -0.213 0.000 0.855 24 Q CB -0.323 28.325 28.738 -0.150 0.000 0.911 24 Q HN 0.616 nan 8.270 nan 0.000 0.438 25 W N 1.807 122.983 121.300 -0.206 0.000 2.402 25 W HA -0.169 4.491 4.660 -0.000 0.000 0.286 25 W C 1.865 178.275 176.519 -0.182 0.000 1.221 25 W CA 1.402 58.653 57.345 -0.156 0.000 1.257 25 W CB 0.208 29.603 29.460 -0.107 0.000 1.120 25 W HN 0.174 nan 8.180 nan 0.000 0.551 26 Q N -0.486 119.307 119.800 -0.012 0.000 2.089 26 Q HA -0.065 4.275 4.340 0.000 0.000 0.195 26 Q C 2.349 178.139 176.000 -0.350 0.000 0.963 26 Q CA 1.144 56.855 55.803 -0.154 0.000 0.834 26 Q CB -0.348 28.391 28.738 0.002 0.000 0.906 26 Q HN 0.210 nan 8.270 nan 0.000 0.452 27 R N 0.683 120.900 120.500 -0.471 0.000 2.081 27 R HA -0.145 4.195 4.340 0.000 0.000 0.235 27 R C 2.170 177.742 176.300 -1.213 0.000 1.131 27 R CA 1.336 56.931 56.100 -0.841 0.000 0.960 27 R CB -0.082 29.556 30.300 -1.103 0.000 0.856 27 R HN 0.354 nan 8.270 nan 0.000 0.436 28 Q N 0.167 119.360 119.800 -1.012 0.000 2.291 28 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 28 Q C 1.968 177.753 176.000 -0.358 0.000 0.976 28 Q CA 1.135 56.482 55.803 -0.759 0.000 0.875 28 Q CB 0.088 28.555 28.738 -0.451 0.000 0.927 28 Q HN 0.462 nan 8.270 nan 0.000 0.450 29 Q N 0.263 119.837 119.800 -0.378 0.000 2.172 29 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 29 Q C 1.487 177.405 176.000 -0.137 0.000 0.964 29 Q CA 1.023 56.673 55.803 -0.253 0.000 0.855 29 Q CB 0.173 28.703 28.738 -0.346 0.000 0.918 29 Q HN 0.425 nan 8.270 nan 0.000 0.444 30 E N -0.662 119.437 120.200 -0.168 0.000 2.170 30 E HA -0.116 4.234 4.350 0.000 0.000 0.191 30 E C 1.514 178.192 176.600 0.129 0.000 0.981 30 E CA 0.393 56.774 56.400 -0.033 0.000 0.830 30 E CB 0.120 29.793 29.700 -0.045 0.000 0.775 30 E HN 0.391 nan 8.360 nan 0.000 0.470 31 W N 1.213 122.419 121.300 -0.157 0.000 2.418 31 W HA 0.007 4.667 4.660 -0.000 0.000 0.292 31 W C 1.934 178.536 176.519 0.140 0.000 1.213 31 W CA 0.420 57.672 57.345 -0.156 0.000 1.283 31 W CB -0.592 28.451 29.460 -0.695 0.000 1.119 31 W HN 0.012 nan 8.180 nan 0.000 0.542 32 R N 0.114 120.851 120.500 0.395 0.000 2.189 32 R HA -0.092 4.248 4.340 0.000 0.000 0.223 32 R C 1.252 177.683 176.300 0.217 0.000 1.092 32 R CA 1.035 57.362 56.100 0.379 0.000 0.989 32 R CB -0.263 30.194 30.300 0.261 0.000 0.876 32 R HN 0.093 nan 8.270 nan 0.000 0.457 33 N N 0.259 119.056 118.700 0.162 0.000 2.236 33 N HA 0.027 4.767 4.740 0.000 0.000 0.196 33 N C -0.110 175.465 175.510 0.109 0.000 1.114 33 N CA 0.312 53.425 53.050 0.105 0.000 0.859 33 N CB 0.571 39.095 38.487 0.063 0.000 0.982 33 N HN 0.304 nan 8.380 nan 0.000 0.493 34 E N -0.333 119.959 120.200 0.153 0.000 2.359 34 E HA 0.443 4.793 4.350 0.000 0.000 0.255 34 E C 0.816 177.484 176.600 0.114 0.000 1.191 34 E CA -0.687 55.789 56.400 0.126 0.000 0.952 34 E CB 0.885 30.665 29.700 0.134 0.000 1.152 34 E HN 0.090 nan 8.360 nan 0.000 0.496 35 G N -0.440 108.407 108.800 0.077 0.000 2.485 35 G HA2 0.220 4.180 3.960 0.000 0.000 0.260 35 G HA3 0.220 4.180 3.960 0.000 0.000 0.260 35 G C 0.553 175.488 174.900 0.059 0.000 1.459 35 G CA 0.382 45.515 45.100 0.054 0.000 1.060 35 G HN 0.522 nan 8.290 nan 0.000 0.546 36 A N -1.940 120.894 122.820 0.024 0.000 1.911 36 A HA 0.445 4.765 4.320 0.000 0.000 0.212 36 A C 0.606 178.196 177.584 0.011 0.000 1.189 36 A CA 0.994 53.036 52.037 0.010 0.000 0.639 36 A CB -0.012 18.981 19.000 -0.012 0.000 0.839 36 A HN 0.601 nan 8.150 nan 0.000 0.449 37 V N 1.741 121.654 119.914 -0.002 0.000 2.447 37 V HA 0.375 4.495 4.120 0.000 0.000 0.292 37 V C -1.416 174.686 176.094 0.012 0.000 1.021 37 V CA -0.749 61.554 62.300 0.004 0.000 0.850 37 V CB 1.549 33.354 31.823 -0.030 0.000 1.005 37 V HN 0.340 nan 8.190 nan 0.000 0.426 38 E N 3.761 123.977 120.200 0.027 0.000 2.145 38 E HA 0.348 4.698 4.350 0.000 0.000 0.262 38 E C -0.287 176.350 176.600 0.063 0.000 0.883 38 E CA -0.683 55.736 56.400 0.031 0.000 0.748 38 E CB 2.331 32.028 29.700 -0.005 0.000 1.140 38 E HN 0.575 nan 8.360 nan 0.000 0.417 39 R N 3.862 124.445 120.500 0.138 0.000 2.489 39 R HA 0.243 4.583 4.340 0.000 0.000 0.287 39 R C 0.104 176.442 176.300 0.063 0.000 1.053 39 R CA -0.021 56.173 56.100 0.156 0.000 1.036 39 R CB 0.133 30.586 30.300 0.255 0.000 0.966 39 R HN 0.545 nan 8.270 nan 0.000 0.432 40 I N 0.674 121.257 120.570 0.022 0.000 2.569 40 I HA 0.321 4.491 4.170 0.000 0.000 0.296 40 I C 0.410 176.537 176.117 0.016 0.000 1.028 40 I CA -0.903 60.404 61.300 0.011 0.000 1.082 40 I CB 2.399 40.389 38.000 -0.017 0.000 1.264 40 I HN 0.641 nan 8.210 nan 0.000 0.429 41 E N 2.872 123.092 120.200 0.033 0.000 2.077 41 E HA -0.022 4.328 4.350 0.000 0.000 0.193 41 E C 0.061 176.695 176.600 0.057 0.000 0.989 41 E CA 1.130 57.557 56.400 0.045 0.000 0.800 41 E CB 0.256 29.985 29.700 0.049 0.000 0.746 41 E HN 0.466 nan 8.360 nan 0.000 0.452 42 R N 0.498 121.021 120.500 0.038 0.000 2.686 42 R HA 0.387 4.727 4.340 0.000 0.000 0.286 42 R C -2.616 173.660 176.300 -0.040 0.000 0.969 42 R CA -2.384 53.729 56.100 0.022 0.000 0.898 42 R CB 1.109 31.442 30.300 0.054 0.000 1.183 42 R HN -0.062 nan 8.270 nan 0.000 0.456 43 P HA 0.170 nan 4.420 nan 0.000 0.271 43 P C 0.374 177.655 177.300 -0.031 0.000 1.218 43 P CA -0.067 62.954 63.100 -0.132 0.000 0.780 43 P CB 0.708 32.209 31.700 -0.332 0.000 0.901 44 T N 1.093 115.669 114.554 0.037 0.000 2.985 44 T HA -0.012 4.338 4.350 0.000 0.000 0.266 44 T C 0.600 175.293 174.700 -0.012 0.000 1.076 44 T CA 1.098 63.251 62.100 0.088 0.000 1.135 44 T CB -0.140 68.843 68.868 0.191 0.000 0.890 44 T HN 0.330 nan 8.240 nan 0.000 0.480 45 R N 1.084 121.465 120.500 -0.198 0.000 2.402 45 R HA 0.409 4.749 4.340 0.000 0.000 0.290 45 R C 0.671 176.738 176.300 -0.389 0.000 1.321 45 R CA -0.228 55.622 56.100 -0.416 0.000 1.283 45 R CB 0.584 30.372 30.300 -0.852 0.000 1.111 45 R HN 0.174 nan 8.270 nan 0.000 0.578 46 L N 2.026 123.149 121.223 -0.166 0.000 2.042 46 L HA -0.259 4.081 4.340 0.000 0.000 0.210 46 L C 1.957 178.719 176.870 -0.180 0.000 1.076 46 L CA 1.885 56.654 54.840 -0.118 0.000 0.749 46 L CB -0.107 42.009 42.059 0.096 0.000 0.893 46 L HN 0.685 nan 8.230 nan 0.000 0.432 47 D N -0.198 120.124 120.400 -0.130 0.000 2.092 47 D HA -0.313 4.327 4.640 0.000 0.000 0.193 47 D C 1.970 178.120 176.300 -0.250 0.000 0.994 47 D CA 1.432 55.328 54.000 -0.173 0.000 0.828 47 D CB -0.275 40.513 40.800 -0.020 0.000 0.963 47 D HN 0.115 nan 8.370 nan 0.000 0.450 48 K N 1.124 121.313 120.400 -0.351 0.000 2.097 48 K HA 0.016 4.336 4.320 0.000 0.000 0.205 48 K C 2.181 178.516 176.600 -0.442 0.000 1.050 48 K CA 1.522 57.542 56.287 -0.444 0.000 0.938 48 K CB -0.534 31.537 32.500 -0.716 0.000 0.718 48 K HN 0.190 nan 8.250 nan 0.000 0.442 49 A N 0.826 123.337 122.820 -0.515 0.000 1.858 49 A HA -0.149 4.171 4.320 0.000 0.000 0.216 49 A C 2.120 179.686 177.584 -0.030 0.000 1.190 49 A CA 1.663 53.545 52.037 -0.259 0.000 0.617 49 A CB -0.491 18.271 19.000 -0.397 0.000 0.827 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 R N -0.746 119.722 120.500 -0.053 0.000 2.096 50 R HA -0.082 4.258 4.340 0.000 0.000 0.235 50 R C 2.562 178.824 176.300 -0.064 0.000 1.127 50 R CA 1.337 57.423 56.100 -0.023 0.000 0.968 50 R CB -0.389 29.798 30.300 -0.189 0.000 0.861 50 R HN 0.533 nan 8.270 nan 0.000 0.440 51 S N 0.648 116.284 115.700 -0.108 0.000 2.402 51 S HA -0.140 4.330 4.470 0.000 0.000 0.229 51 S C 1.759 176.342 174.600 -0.029 0.000 1.021 51 S CA 1.180 59.334 58.200 -0.078 0.000 0.974 51 S CB 0.095 63.237 63.200 -0.097 0.000 0.800 51 S HN 0.330 nan 8.310 nan 0.000 0.484 52 Q N -0.926 118.867 119.800 -0.011 0.000 2.432 52 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 52 Q C 1.330 177.380 176.000 0.084 0.000 0.945 52 Q CA 0.593 56.422 55.803 0.043 0.000 0.924 52 Q CB 0.380 29.163 28.738 0.075 0.000 1.016 52 Q HN 0.692 nan 8.270 nan 0.000 0.503 53 G N -0.173 108.677 108.800 0.084 0.000 2.273 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.162 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.162 53 G C -0.370 174.590 174.900 0.100 0.000 1.006 53 G CA -0.409 44.752 45.100 0.102 0.000 0.704 53 G HN 0.338 nan 8.290 nan 0.000 0.487 54 Y N 2.272 122.562 120.300 -0.018 0.000 2.480 54 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 54 Y C 0.297 176.169 175.900 -0.046 0.000 1.220 54 Y CA 0.469 58.550 58.100 -0.032 0.000 1.430 54 Y CB 0.591 39.037 38.460 -0.024 0.000 1.311 54 Y HN 0.097 nan 8.280 nan 0.000 0.575 55 K N 3.771 123.708 120.400 -0.771 0.000 2.498 55 K HA 0.629 4.949 4.320 0.000 0.000 0.254 55 K C -1.360 174.658 176.600 -0.970 0.000 0.933 55 K CA -0.946 54.946 56.287 -0.657 0.000 0.806 55 K CB 1.963 34.267 32.500 -0.327 0.000 1.301 55 K HN 0.697 nan 8.250 nan 0.000 0.432 56 A N 3.338 125.791 122.820 -0.612 0.000 2.990 56 A HA 0.170 4.490 4.320 0.000 0.000 0.282 56 A C -0.263 177.177 177.584 -0.240 0.000 1.688 56 A CA 0.402 52.219 52.037 -0.367 0.000 1.391 56 A CB -0.384 18.543 19.000 -0.120 0.000 1.112 56 A HN 0.603 nan 8.150 nan 0.000 0.588 57 K N 0.428 120.666 120.400 -0.271 0.000 2.439 57 K HA 0.400 4.720 4.320 0.000 0.000 0.260 57 K C -0.622 175.851 176.600 -0.212 0.000 1.032 57 K CA -0.722 55.440 56.287 -0.209 0.000 0.882 57 K CB 1.473 33.843 32.500 -0.216 0.000 1.420 57 K HN 0.644 nan 8.250 nan 0.000 0.455 58 Q N -0.152 119.499 119.800 -0.250 0.000 2.304 58 Q HA 0.277 4.617 4.340 0.000 0.000 0.260 58 Q C 0.426 176.154 176.000 -0.454 0.000 0.965 58 Q CA 0.954 56.546 55.803 -0.351 0.000 0.898 58 Q CB 1.091 29.536 28.738 -0.487 0.000 1.196 58 Q HN 0.921 nan 8.270 nan 0.000 0.402 59 G N 1.341 109.949 108.800 -0.319 0.000 2.175 59 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 59 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 59 G C -0.106 174.697 174.900 -0.162 0.000 0.982 59 G CA -0.159 44.812 45.100 -0.214 0.000 0.641 59 G HN 0.475 nan 8.290 nan 0.000 0.527 60 V N 1.472 121.291 119.914 -0.159 0.000 2.333 60 V HA 0.701 4.821 4.120 0.000 0.000 0.274 60 V C 0.183 176.241 176.094 -0.060 0.000 1.028 60 V CA -0.549 61.682 62.300 -0.116 0.000 0.851 60 V CB 1.280 33.005 31.823 -0.163 0.000 1.000 60 V HN 0.282 nan 8.190 nan 0.000 0.456 61 I N 5.110 125.622 120.570 -0.098 0.000 2.530 61 I HA 0.601 4.771 4.170 0.000 0.000 0.297 61 I C -0.255 175.783 176.117 -0.131 0.000 1.011 61 I CA -0.411 60.797 61.300 -0.152 0.000 1.107 61 I CB 2.254 40.036 38.000 -0.364 0.000 1.285 61 I HN 0.291 nan 8.210 nan 0.000 0.436 62 V N 4.116 123.965 119.914 -0.109 0.000 2.680 62 V HA 0.940 5.060 4.120 0.000 0.000 0.309 62 V C -0.462 175.563 176.094 -0.114 0.000 1.052 62 V CA -0.676 61.557 62.300 -0.111 0.000 0.908 62 V CB 1.677 33.439 31.823 -0.102 0.000 1.001 62 V HN 0.847 nan 8.190 nan 0.000 0.431 63 A N 3.822 126.579 122.820 -0.105 0.000 2.459 63 A HA 0.765 5.085 4.320 0.000 0.000 0.296 63 A C -0.767 176.771 177.584 -0.077 0.000 1.039 63 A CA -0.735 51.291 52.037 -0.019 0.000 0.698 63 A CB 1.548 20.648 19.000 0.168 0.000 1.261 63 A HN 0.788 nan 8.150 nan 0.000 0.405 64 R N 1.904 122.343 120.500 -0.103 0.000 2.254 64 R HA 0.615 4.955 4.340 0.000 0.000 0.318 64 R C -1.364 174.904 176.300 -0.054 0.000 1.031 64 R CA -0.159 55.840 56.100 -0.170 0.000 0.905 64 R CB 0.878 30.960 30.300 -0.363 0.000 1.050 64 R HN 0.507 nan 8.270 nan 0.000 0.456 65 V N 3.474 123.385 119.914 -0.005 0.000 2.540 65 V HA 0.320 4.440 4.120 0.000 0.000 0.302 65 V C -0.360 175.761 176.094 0.045 0.000 1.035 65 V CA -0.848 61.470 62.300 0.031 0.000 0.873 65 V CB 1.823 33.650 31.823 0.007 0.000 0.992 65 V HN 0.923 nan 8.190 nan 0.000 0.428 66 S N 3.807 119.493 115.700 -0.023 0.000 2.433 66 S HA 0.824 5.294 4.470 0.000 0.000 0.310 66 S C -0.812 173.672 174.600 -0.193 0.000 1.097 66 S CA -0.592 57.448 58.200 -0.266 0.000 1.103 66 S CB 1.489 64.444 63.200 -0.409 0.000 0.992 66 S HN 0.461 nan 8.310 nan 0.000 0.469 67 V N 4.115 123.911 119.914 -0.198 0.000 2.680 67 V HA 0.599 4.719 4.120 0.000 0.000 0.309 67 V C 0.302 176.301 176.094 -0.157 0.000 1.052 67 V CA -1.166 61.058 62.300 -0.127 0.000 0.908 67 V CB 1.868 33.649 31.823 -0.070 0.000 1.001 67 V HN 1.063 nan 8.190 nan 0.000 0.431 68 R N 3.108 123.538 120.500 -0.116 0.000 2.679 68 R HA 0.231 4.571 4.340 0.000 0.000 0.268 68 R C -0.467 175.788 176.300 -0.076 0.000 1.044 68 R CA -0.065 55.973 56.100 -0.104 0.000 1.105 68 R CB 0.072 30.330 30.300 -0.070 0.000 0.989 68 R HN 0.658 nan 8.270 nan 0.000 0.447 69 K N 0.726 121.084 120.400 -0.070 0.000 2.126 69 K HA 0.480 4.800 4.320 0.000 0.000 0.257 69 K C 0.097 176.684 176.600 -0.021 0.000 1.007 69 K CA 0.660 56.925 56.287 -0.037 0.000 0.928 69 K CB 0.897 33.378 32.500 -0.031 0.000 1.013 69 K HN 0.940 nan 8.250 nan 0.000 0.473 70 G N 0.367 109.163 108.800 -0.007 0.000 2.549 70 G HA2 -0.209 3.751 3.960 0.000 0.000 0.404 70 G HA3 -0.209 3.751 3.960 0.000 0.000 0.404 70 G C -0.174 174.725 174.900 -0.001 0.000 1.292 70 G CA -0.351 44.748 45.100 -0.002 0.000 0.935 70 G HN 0.705 nan 8.290 nan 0.000 0.512 71 S N -0.096 115.604 115.700 0.001 0.000 2.562 71 S HA 0.743 5.213 4.470 0.000 0.000 0.256 71 S C 1.123 175.723 174.600 -0.001 0.000 1.248 71 S CA 0.868 59.069 58.200 0.002 0.000 0.988 71 S CB 0.449 63.652 63.200 0.005 0.000 1.035 71 S HN 2.475 nan 8.310 nan 0.000 0.548 72 A N 0.091 122.912 122.820 0.001 0.000 2.425 72 A HA 0.504 4.824 4.320 0.000 0.000 0.249 72 A C 0.149 177.734 177.584 0.001 0.000 1.084 72 A CA -0.464 51.573 52.037 0.001 0.000 0.781 72 A CB -0.301 18.702 19.000 0.004 0.000 1.019 72 A HN 0.653 nan 8.150 nan 0.000 0.490 73 R N 1.782 122.281 120.500 -0.002 0.000 3.235 73 R HA 0.195 4.535 4.340 0.000 0.000 0.232 73 R C -0.226 176.075 176.300 0.001 0.000 1.475 73 R CA 0.181 56.279 56.100 -0.002 0.000 1.405 73 R CB 0.080 30.376 30.300 -0.006 0.000 1.266 73 R HN 0.513 nan 8.270 nan 0.000 0.650 74 K N 2.111 122.514 120.400 0.005 0.000 2.156 74 K HA 0.333 4.653 4.320 0.000 0.000 0.271 74 K C -0.172 176.435 176.600 0.011 0.000 0.995 74 K CA -0.607 55.687 56.287 0.010 0.000 0.890 74 K CB 1.192 33.702 32.500 0.017 0.000 1.073 74 K HN 0.362 nan 8.250 nan 0.000 0.454 75 R N 2.544 123.051 120.500 0.012 0.000 2.349 75 R HA 0.233 4.573 4.340 0.000 0.000 0.299 75 R C 0.395 176.706 176.300 0.018 0.000 1.027 75 R CA -0.632 55.472 56.100 0.006 0.000 0.958 75 R CB 1.304 31.605 30.300 0.001 0.000 1.047 75 R HN 0.464 nan 8.270 nan 0.000 0.468 76 R N 2.848 123.348 120.500 0.000 0.000 2.594 76 R HA -0.006 4.334 4.340 0.000 0.000 0.272 76 R C 0.251 176.526 176.300 -0.042 0.000 1.074 76 R CA -0.453 55.647 56.100 0.001 0.000 1.105 76 R CB 0.519 30.777 30.300 -0.069 0.000 1.008 76 R HN 0.679 nan 8.270 nan 0.000 0.472 77 H N 2.508 121.577 119.070 -0.002 0.000 3.001 77 H HA -0.016 4.540 4.556 0.000 0.000 0.334 77 H C -0.627 174.700 175.328 -0.002 0.000 1.034 77 H CA 0.416 56.463 56.048 -0.002 0.000 1.420 77 H CB 0.558 30.320 29.762 -0.001 0.000 1.405 77 H HN 0.582 nan 8.280 nan 0.000 0.593 78 K N 1.964 122.350 120.400 -0.023 0.000 2.373 78 K HA 0.438 4.758 4.320 0.000 0.000 0.202 78 K C -0.000 176.602 176.600 0.004 0.000 1.025 78 K CA 0.194 56.450 56.287 -0.051 0.000 1.115 78 K CB 0.890 33.371 32.500 -0.031 0.000 0.858 78 K HN 0.713 nan 8.250 nan 0.000 0.525 79 A N 0.095 122.960 122.820 0.075 0.000 2.524 79 A HA 0.679 4.999 4.320 0.000 0.000 0.289 79 A C -0.560 177.116 177.584 0.153 0.000 1.248 79 A CA -0.654 51.433 52.037 0.084 0.000 0.712 79 A CB 0.461 19.495 19.000 0.057 0.000 1.312 79 A HN 0.126 nan 8.150 nan 0.000 0.441 80 G N -0.075 108.779 108.800 0.090 0.000 2.299 80 G HA2 0.483 4.443 3.960 0.000 0.000 0.256 80 G HA3 0.483 4.443 3.960 0.000 0.000 0.256 80 G C -0.291 174.624 174.900 0.025 0.000 1.259 80 G CA 0.190 45.331 45.100 0.068 0.000 0.943 80 G HN 0.590 nan 8.290 nan 0.000 0.479 81 R N 0.324 120.801 120.500 -0.038 0.000 2.621 81 R HA 0.351 4.691 4.340 0.000 0.000 0.284 81 R C 0.352 176.566 176.300 -0.144 0.000 0.998 81 R CA -0.896 55.116 56.100 -0.145 0.000 0.895 81 R CB 1.453 31.529 30.300 -0.374 0.000 1.195 81 R HN 0.806 nan 8.270 nan 0.000 0.450 82 R N 1.104 121.543 120.500 -0.101 0.000 2.641 82 R HA 0.161 4.501 4.340 0.000 0.000 0.269 82 R C 0.743 176.985 176.300 -0.097 0.000 1.074 82 R CA 0.298 56.353 56.100 -0.075 0.000 1.133 82 R CB 0.589 30.860 30.300 -0.048 0.000 1.029 82 R HN 0.793 nan 8.270 nan 0.000 0.488 83 S N 1.112 116.771 115.700 -0.067 0.000 2.400 83 S HA -0.257 4.213 4.470 0.000 0.000 0.234 83 S C 1.592 176.157 174.600 -0.059 0.000 1.049 83 S CA 1.325 59.489 58.200 -0.059 0.000 1.039 83 S CB -0.278 62.903 63.200 -0.031 0.000 0.856 83 S HN 0.694 nan 8.310 nan 0.000 0.465 84 K N 0.770 121.140 120.400 -0.052 0.000 2.211 84 K HA 0.064 4.384 4.320 0.000 0.000 0.203 84 K C 1.244 177.813 176.600 -0.052 0.000 1.050 84 K CA 0.662 56.925 56.287 -0.041 0.000 0.945 84 K CB -0.070 32.411 32.500 -0.031 0.000 0.732 84 K HN 0.346 nan 8.250 nan 0.000 0.451 85 R N 0.138 120.589 120.500 -0.082 0.000 2.507 85 R HA 0.137 4.477 4.340 0.000 0.000 0.298 85 R C 0.980 177.183 176.300 -0.161 0.000 0.999 85 R CA 0.064 56.108 56.100 -0.094 0.000 1.082 85 R CB 0.391 30.639 30.300 -0.086 0.000 1.246 85 R HN 0.262 nan 8.270 nan 0.000 0.553 86 Q N 0.101 119.793 119.800 -0.181 0.000 2.360 86 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 86 Q C 0.619 176.613 176.000 -0.009 0.000 0.915 86 Q CA -0.028 55.630 55.803 -0.242 0.000 0.943 86 Q CB 0.911 29.518 28.738 -0.219 0.000 1.064 86 Q HN 0.207 nan 8.270 nan 0.000 0.511 87 G N -0.422 108.376 108.800 -0.004 0.000 2.503 87 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 87 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 87 G C 0.488 175.417 174.900 0.048 0.000 1.214 87 G CA -0.344 44.772 45.100 0.026 0.000 0.839 87 G HN 0.063 nan 8.290 nan 0.000 0.559 88 V N 0.376 120.315 119.914 0.043 0.000 3.279 88 V HA 0.013 4.133 4.120 0.000 0.000 0.213 88 V C 2.658 178.766 176.094 0.023 0.000 1.335 88 V CA 1.331 63.654 62.300 0.038 0.000 1.317 88 V CB -0.440 31.407 31.823 0.040 0.000 1.209 88 V HN 0.663 nan 8.190 nan 0.000 0.525 89 T N 0.938 115.505 114.554 0.020 0.000 2.652 89 T HA -0.194 4.156 4.350 0.000 0.000 0.267 89 T C 1.828 176.535 174.700 0.012 0.000 1.039 89 T CA 1.895 64.003 62.100 0.014 0.000 1.153 89 T CB -0.227 68.649 68.868 0.014 0.000 0.863 89 T HN 0.290 nan 8.240 nan 0.000 0.428 90 R N 0.166 120.673 120.500 0.012 0.000 2.313 90 R HA 0.284 4.624 4.340 0.000 0.000 0.199 90 R C 0.189 176.494 176.300 0.008 0.000 0.958 90 R CA -0.015 56.091 56.100 0.010 0.000 1.047 90 R CB -0.164 30.142 30.300 0.009 0.000 0.955 90 R HN 0.406 nan 8.270 nan 0.000 0.481 91 I N 1.853 122.429 120.570 0.009 0.000 2.496 91 I HA 0.017 4.187 4.170 0.000 0.000 0.285 91 I C 0.592 176.714 176.117 0.007 0.000 1.080 91 I CA 0.183 61.488 61.300 0.008 0.000 1.404 91 I CB 1.097 39.103 38.000 0.010 0.000 1.403 91 I HN 0.083 nan 8.210 nan 0.000 0.539 92 T N 3.924 118.482 114.554 0.006 0.000 2.908 92 T HA 0.542 4.892 4.350 0.000 0.000 0.290 92 T C -0.078 174.624 174.700 0.004 0.000 1.034 92 T CA -1.213 60.890 62.100 0.005 0.000 1.010 92 T CB 1.732 70.604 68.868 0.006 0.000 1.068 92 T HN 0.368 nan 8.240 nan 0.000 0.481 93 R N 0.998 121.499 120.500 0.002 0.000 2.582 93 R HA 0.347 4.687 4.340 0.000 0.000 0.271 93 R C 1.246 177.547 176.300 0.001 0.000 1.078 93 R CA -0.565 55.536 56.100 0.001 0.000 1.127 93 R CB 0.815 31.114 30.300 -0.001 0.000 1.038 93 R HN 0.748 nan 8.270 nan 0.000 0.500 94 R N 0.842 121.343 120.500 0.001 0.000 2.236 94 R HA 0.022 4.362 4.340 0.000 0.000 0.208 94 R C 0.238 176.537 176.300 -0.002 0.000 1.036 94 R CA 0.846 56.947 56.100 0.001 0.000 1.001 94 R CB 0.182 30.483 30.300 0.003 0.000 0.896 94 R HN 0.298 nan 8.270 nan 0.000 0.464 95 K N 2.177 122.574 120.400 -0.004 0.000 2.156 95 K HA 0.044 4.364 4.320 0.000 0.000 0.271 95 K C -0.531 176.058 176.600 -0.019 0.000 0.995 95 K CA -0.574 55.706 56.287 -0.012 0.000 0.890 95 K CB 1.091 33.584 32.500 -0.011 0.000 1.073 95 K HN 0.046 nan 8.250 nan 0.000 0.454 96 D N 2.443 122.826 120.400 -0.028 0.000 2.344 96 D HA -0.003 4.637 4.640 0.000 0.000 0.244 96 D C 1.160 177.421 176.300 -0.064 0.000 1.134 96 D CA -0.277 53.704 54.000 -0.032 0.000 0.930 96 D CB 0.842 41.628 40.800 -0.023 0.000 1.175 96 D HN 0.406 nan 8.370 nan 0.000 0.437 97 I N -0.099 120.438 120.570 -0.056 0.000 2.399 97 I HA -0.323 3.847 4.170 0.000 0.000 0.254 97 I C 2.598 178.564 176.117 -0.252 0.000 1.146 97 I CA 1.323 62.573 61.300 -0.083 0.000 1.412 97 I CB -0.309 37.692 38.000 0.002 0.000 1.076 97 I HN 0.527 nan 8.210 nan 0.000 0.432 98 Q N 0.924 120.498 119.800 -0.378 0.000 2.119 98 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 98 Q C 2.305 178.085 176.000 -0.367 0.000 0.972 98 Q CA 1.373 56.758 55.803 -0.698 0.000 0.847 98 Q CB 0.051 28.524 28.738 -0.442 0.000 0.903 98 Q HN 0.328 nan 8.270 nan 0.000 0.433 99 R N -0.891 119.484 120.500 -0.207 0.000 2.148 99 R HA -0.023 4.317 4.340 0.000 0.000 0.223 99 R C 2.033 178.262 176.300 -0.119 0.000 1.088 99 R CA 0.891 56.907 56.100 -0.139 0.000 0.985 99 R CB 0.215 30.462 30.300 -0.087 0.000 0.880 99 R HN 0.150 nan 8.270 nan 0.000 0.451 100 V N 0.202 120.048 119.914 -0.114 0.000 2.453 100 V HA -0.138 3.982 4.120 0.000 0.000 0.247 100 V C 2.261 178.306 176.094 -0.081 0.000 1.048 100 V CA 1.781 64.038 62.300 -0.072 0.000 1.049 100 V CB -0.454 31.334 31.823 -0.059 0.000 0.672 100 V HN 0.410 nan 8.190 nan 0.000 0.457 101 A N -0.092 122.646 122.820 -0.136 0.000 1.902 101 A HA -0.219 4.101 4.320 0.000 0.000 0.217 101 A C 2.185 179.711 177.584 -0.097 0.000 1.181 101 A CA 1.771 53.739 52.037 -0.115 0.000 0.623 101 A CB -0.417 18.482 19.000 -0.168 0.000 0.818 101 A HN 0.608 nan 8.150 nan 0.000 0.443 102 E N -0.346 119.773 120.200 -0.135 0.000 2.106 102 E HA -0.180 4.170 4.350 0.000 0.000 0.192 102 E C 1.979 178.495 176.600 -0.140 0.000 0.984 102 E CA 1.224 57.545 56.400 -0.132 0.000 0.806 102 E CB -0.149 29.458 29.700 -0.156 0.000 0.750 102 E HN 0.719 nan 8.360 nan 0.000 0.458 103 E N 0.572 120.694 120.200 -0.130 0.000 2.072 103 E HA -0.116 4.234 4.350 0.000 0.000 0.190 103 E C 2.150 178.789 176.600 0.065 0.000 0.982 103 E CA 0.495 56.837 56.400 -0.097 0.000 0.803 103 E CB 0.019 29.739 29.700 0.034 0.000 0.755 103 E HN 0.116 nan 8.360 nan 0.000 0.453 104 R N 0.375 120.898 120.500 0.038 0.000 2.120 104 R HA -0.083 4.257 4.340 0.000 0.000 0.234 104 R C 2.270 178.600 176.300 0.049 0.000 1.123 104 R CA 1.078 57.205 56.100 0.046 0.000 0.975 104 R CB -0.151 30.154 30.300 0.009 0.000 0.866 104 R HN 0.085 nan 8.270 nan 0.000 0.446 105 A N -0.182 122.671 122.820 0.054 0.000 1.897 105 A HA -0.118 4.202 4.320 0.000 0.000 0.215 105 A C 2.119 179.840 177.584 0.228 0.000 1.181 105 A CA 1.512 53.632 52.037 0.139 0.000 0.620 105 A CB -0.530 18.538 19.000 0.114 0.000 0.821 105 A HN 0.256 nan 8.150 nan 0.000 0.443 106 S N -1.022 114.754 115.700 0.125 0.000 2.419 106 S HA -0.119 4.351 4.470 0.000 0.000 0.233 106 S C 2.107 176.864 174.600 0.262 0.000 1.016 106 S CA 1.312 59.601 58.200 0.148 0.000 0.974 106 S CB -0.292 62.849 63.200 -0.098 0.000 0.786 106 S HN 0.585 nan 8.310 nan 0.000 0.492 107 R N -0.331 120.318 120.500 0.247 0.000 2.153 107 R HA 0.057 4.397 4.340 0.000 0.000 0.218 107 R C 2.152 178.472 176.300 0.034 0.000 1.072 107 R CA 1.454 57.662 56.100 0.180 0.000 0.990 107 R CB -0.326 30.064 30.300 0.149 0.000 0.889 107 R HN 0.309 nan 8.270 nan 0.000 0.452 108 T N -0.152 114.368 114.554 -0.057 0.000 2.951 108 T HA -0.020 4.330 4.350 0.000 0.000 0.268 108 T C 0.133 174.540 174.700 -0.488 0.000 1.073 108 T CA 0.991 62.893 62.100 -0.330 0.000 1.134 108 T CB 0.048 68.605 68.868 -0.519 0.000 0.884 108 T HN 0.034 nan 8.240 nan 0.000 0.479 109 F N 1.577 121.546 119.950 0.032 0.000 2.449 109 F HA 0.311 4.838 4.527 0.000 0.000 0.329 109 F C -1.654 174.171 175.800 0.041 0.000 1.245 109 F CA -2.413 55.602 58.000 0.026 0.000 1.193 109 F CB 1.409 40.416 39.000 0.012 0.000 1.425 109 F HN -0.075 nan 8.300 nan 0.000 0.544 110 P HA -0.237 nan 4.420 nan 0.000 0.217 110 P C 1.022 178.395 177.300 0.122 0.000 1.148 110 P CA 1.615 64.793 63.100 0.131 0.000 0.828 110 P CB 0.206 31.949 31.700 0.071 0.000 0.783 111 N N -0.005 118.766 118.700 0.118 0.000 2.376 111 N HA -0.034 4.706 4.740 0.000 0.000 0.177 111 N C 0.972 176.521 175.510 0.065 0.000 1.024 111 N CA 0.375 53.474 53.050 0.082 0.000 0.893 111 N CB -0.870 37.659 38.487 0.070 0.000 0.980 111 N HN 0.214 nan 8.380 nan 0.000 0.439 112 L N 0.523 121.796 121.223 0.083 0.000 2.456 112 L HA 0.394 4.734 4.340 0.000 0.000 0.257 112 L C 0.474 177.351 176.870 0.012 0.000 1.162 112 L CA -0.671 54.179 54.840 0.017 0.000 0.808 112 L CB 0.558 42.591 42.059 -0.043 0.000 1.136 112 L HN -0.076 nan 8.230 nan 0.000 0.466 113 R N 0.035 120.508 120.500 -0.045 0.000 2.621 113 R HA 0.471 4.811 4.340 0.000 0.000 0.292 113 R C -1.238 175.013 176.300 -0.081 0.000 0.969 113 R CA -0.871 55.197 56.100 -0.054 0.000 0.887 113 R CB 2.325 32.581 30.300 -0.073 0.000 1.180 113 R HN 0.273 nan 8.270 nan 0.000 0.450 114 V N 4.773 124.640 119.914 -0.080 0.000 2.521 114 V HA -0.045 4.075 4.120 0.000 0.000 0.286 114 V C 1.197 177.271 176.094 -0.033 0.000 1.034 114 V CA 0.264 62.518 62.300 -0.077 0.000 1.045 114 V CB 0.968 32.724 31.823 -0.112 0.000 0.974 114 V HN 0.690 nan 8.190 nan 0.000 0.480 115 L N 4.206 125.419 121.223 -0.017 0.000 2.189 115 L HA 0.351 4.691 4.340 0.000 0.000 0.199 115 L C 0.736 177.660 176.870 0.089 0.000 1.074 115 L CA 1.519 56.392 54.840 0.054 0.000 0.783 115 L CB 0.390 42.468 42.059 0.031 0.000 0.955 115 L HN 0.789 nan 8.230 nan 0.000 0.460 116 N N -1.309 117.420 118.700 0.050 0.000 3.339 116 N HA 0.239 4.979 4.740 0.000 0.000 0.275 116 N C -1.497 174.025 175.510 0.020 0.000 1.514 116 N CA 0.387 53.469 53.050 0.053 0.000 0.879 116 N CB 1.775 40.321 38.487 0.098 0.000 1.557 116 N HN 0.188 nan 8.380 nan 0.000 0.524 117 S N -0.632 115.089 115.700 0.036 0.000 2.615 117 S HA 0.805 5.275 4.470 0.000 0.000 0.269 117 S C -1.871 172.775 174.600 0.076 0.000 1.161 117 S CA -0.716 57.455 58.200 -0.049 0.000 0.817 117 S CB 1.808 64.946 63.200 -0.103 0.000 1.131 117 S HN 0.624 nan 8.310 nan 0.000 0.467 118 Y N -1.629 118.689 120.300 0.030 0.000 2.624 118 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 118 Y C -0.362 175.555 175.900 0.027 0.000 1.155 118 Y CA -0.966 57.148 58.100 0.024 0.000 1.046 118 Y CB 0.929 39.340 38.460 -0.083 0.000 1.316 118 Y HN 0.827 nan 8.280 nan 0.000 0.457 119 S N 0.478 116.259 115.700 0.135 0.000 2.565 119 S HA 0.478 4.948 4.470 0.000 0.000 0.274 119 S C 0.085 174.648 174.600 -0.061 0.000 1.309 119 S CA 0.044 58.160 58.200 -0.141 0.000 1.043 119 S CB 0.611 63.772 63.200 -0.066 0.000 0.939 119 S HN 1.347 nan 8.310 nan 0.000 0.504 120 V N 1.559 121.434 119.914 -0.065 0.000 2.991 120 V HA 0.727 4.847 4.120 0.000 0.000 0.355 120 V C 0.713 177.119 176.094 0.519 0.000 1.384 120 V CA 0.160 62.514 62.300 0.090 0.000 1.171 120 V CB -0.846 30.994 31.823 0.029 0.000 1.190 120 V HN 1.371 nan 8.190 nan 0.000 0.540 121 G N 0.844 109.902 108.800 0.431 0.000 2.566 121 G HA2 0.172 4.132 3.960 0.000 0.000 0.599 121 G HA3 0.172 4.132 3.960 0.000 0.000 0.599 121 G C -0.885 174.318 174.900 0.505 0.000 1.292 121 G CA -0.069 45.322 45.100 0.485 0.000 0.922 121 G HN 1.419 nan 8.290 nan 0.000 0.514 122 Q N -0.943 119.141 119.800 0.474 0.000 2.575 122 Q HA 0.696 5.036 4.340 0.000 0.000 0.290 122 Q C -0.840 175.391 176.000 0.385 0.000 0.963 122 Q CA -0.353 55.697 55.803 0.410 0.000 0.783 122 Q CB 2.063 30.910 28.738 0.182 0.000 1.467 122 Q HN 0.800 nan 8.270 nan 0.000 0.402 123 D N 0.187 120.765 120.400 0.297 0.000 2.602 123 D HA 0.359 4.999 4.640 0.000 0.000 0.228 123 D C 0.894 177.260 176.300 0.110 0.000 1.202 123 D CA 0.052 54.189 54.000 0.228 0.000 1.084 123 D CB -0.345 40.626 40.800 0.285 0.000 1.204 123 D HN 0.642 nan 8.370 nan 0.000 0.629 124 G N -1.277 107.571 108.800 0.081 0.000 2.464 124 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 124 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 124 G C 1.351 176.260 174.900 0.015 0.000 1.138 124 G CA 0.665 45.793 45.100 0.047 0.000 0.793 124 G HN 0.557 nan 8.290 nan 0.000 0.539 125 R N -0.435 120.060 120.500 -0.009 0.000 2.335 125 R HA 0.288 4.628 4.340 0.000 0.000 0.210 125 R C 0.755 176.989 176.300 -0.110 0.000 0.892 125 R CA -0.025 56.049 56.100 -0.044 0.000 1.048 125 R CB -0.013 30.268 30.300 -0.031 0.000 1.067 125 R HN 0.472 nan 8.270 nan 0.000 0.524 126 Q N 0.503 120.187 119.800 -0.194 0.000 2.565 126 Q HA 0.479 4.819 4.340 0.000 0.000 0.294 126 Q C -1.617 174.136 176.000 -0.412 0.000 1.005 126 Q CA -1.175 54.418 55.803 -0.350 0.000 0.771 126 Q CB 1.940 30.349 28.738 -0.549 0.000 1.486 126 Q HN -0.067 nan 8.270 nan 0.000 0.422 127 K N 0.479 120.642 120.400 -0.395 0.000 2.318 127 K HA 0.534 4.854 4.320 0.000 0.000 0.249 127 K C -1.383 175.046 176.600 -0.285 0.000 0.942 127 K CA -0.642 55.520 56.287 -0.209 0.000 0.808 127 K CB 1.920 34.425 32.500 0.009 0.000 1.189 127 K HN 0.459 nan 8.250 nan 0.000 0.428 128 W N 1.667 122.941 121.300 -0.043 0.000 2.587 128 W HA 0.302 4.962 4.660 -0.000 0.000 0.324 128 W C -0.306 176.001 176.519 -0.353 0.000 1.040 128 W CA -0.467 56.796 57.345 -0.136 0.000 1.222 128 W CB 1.693 31.044 29.460 -0.181 0.000 1.381 128 W HN 0.631 nan 8.180 nan 0.000 0.483 129 H N 0.397 119.475 119.070 0.014 0.000 2.679 129 H HA 0.248 4.804 4.556 0.000 0.000 0.360 129 H C -0.760 174.392 175.328 -0.293 0.000 1.105 129 H CA -0.622 55.338 56.048 -0.146 0.000 1.196 129 H CB 2.250 31.936 29.762 -0.128 0.000 1.636 129 H HN 0.216 nan 8.280 nan 0.000 0.531 130 E N 2.117 122.029 120.200 -0.479 0.000 2.134 130 E HA 0.373 4.723 4.350 0.000 0.000 0.278 130 E C -0.755 175.497 176.600 -0.581 0.000 0.959 130 E CA -0.769 55.282 56.400 -0.583 0.000 0.783 130 E CB 2.100 31.356 29.700 -0.740 0.000 1.095 130 E HN 0.180 nan 8.360 nan 0.000 0.399 131 V N 4.910 124.648 119.914 -0.294 0.000 2.394 131 V HA 0.305 4.425 4.120 0.000 0.000 0.282 131 V C 0.118 176.124 176.094 -0.147 0.000 1.031 131 V CA -0.652 61.533 62.300 -0.192 0.000 0.881 131 V CB 1.002 32.759 31.823 -0.109 0.000 0.982 131 V HN 0.604 nan 8.190 nan 0.000 0.451 132 I N 6.225 126.743 120.570 -0.087 0.000 2.301 132 I HA 0.349 4.519 4.170 0.000 0.000 0.292 132 I C -0.516 175.565 176.117 -0.060 0.000 1.046 132 I CA 0.021 61.304 61.300 -0.029 0.000 1.282 132 I CB 0.799 38.843 38.000 0.073 0.000 1.409 132 I HN 0.400 nan 8.210 nan 0.000 0.484 133 L N 7.402 128.554 121.223 -0.118 0.000 2.330 133 L HA 0.594 4.934 4.340 0.000 0.000 0.271 133 L C -0.419 176.361 176.870 -0.150 0.000 1.013 133 L CA -0.536 54.211 54.840 -0.155 0.000 0.816 133 L CB 1.619 43.526 42.059 -0.253 0.000 1.287 133 L HN 0.333 nan 8.230 nan 0.000 0.435 134 I N 0.778 121.262 120.570 -0.144 0.000 2.545 134 I HA 0.260 4.430 4.170 0.000 0.000 0.292 134 I C -0.745 175.297 176.117 -0.125 0.000 1.040 134 I CA -0.506 60.704 61.300 -0.149 0.000 1.068 134 I CB 1.874 39.756 38.000 -0.196 0.000 1.251 134 I HN 0.543 nan 8.210 nan 0.000 0.424 135 D N 8.209 128.550 120.400 -0.099 0.000 2.365 135 D HA 0.242 4.882 4.640 0.000 0.000 0.237 135 D C -1.515 174.759 176.300 -0.043 0.000 1.190 135 D CA -1.950 52.025 54.000 -0.043 0.000 0.867 135 D CB 1.553 42.361 40.800 0.015 0.000 1.050 135 D HN 0.231 nan 8.370 nan 0.000 0.491 136 P HA -0.058 nan 4.420 nan 0.000 0.226 136 P C 0.409 177.692 177.300 -0.029 0.000 1.153 136 P CA 0.513 63.574 63.100 -0.065 0.000 0.777 136 P CB 0.588 32.249 31.700 -0.064 0.000 0.794 137 N N -1.508 117.189 118.700 -0.004 0.000 2.299 137 N HA -0.031 4.709 4.740 0.000 0.000 0.187 137 N C 0.625 176.133 175.510 -0.003 0.000 1.099 137 N CA 0.175 53.221 53.050 -0.007 0.000 0.867 137 N CB -0.307 38.172 38.487 -0.013 0.000 0.974 137 N HN 0.287 nan 8.380 nan 0.000 0.477 138 H N 3.415 122.458 119.070 -0.046 0.000 2.690 138 H HA 0.116 4.672 4.556 0.000 0.000 0.314 138 H C -1.434 173.867 175.328 -0.046 0.000 1.069 138 H CA -1.446 54.576 56.048 -0.043 0.000 1.436 138 H CB 1.660 31.392 29.762 -0.050 0.000 1.462 138 H HN -0.021 nan 8.280 nan 0.000 0.511 139 P HA -0.101 nan 4.420 nan 0.000 0.225 139 P C 0.913 178.301 177.300 0.146 0.000 1.148 139 P CA 1.003 64.164 63.100 0.102 0.000 0.779 139 P CB 0.142 31.856 31.700 0.023 0.000 0.780 140 A N -0.748 122.246 122.820 0.291 0.000 2.119 140 A HA -0.029 4.291 4.320 0.000 0.000 0.217 140 A C 2.137 179.696 177.584 -0.041 0.000 1.153 140 A CA 0.904 52.963 52.037 0.037 0.000 0.692 140 A CB -1.095 17.795 19.000 -0.183 0.000 0.799 140 A HN 0.189 nan 8.150 nan 0.000 0.458 141 I N -1.814 118.745 120.570 -0.019 0.000 3.616 141 I HA -0.066 4.104 4.170 0.000 0.000 0.296 141 I C 2.209 178.293 176.117 -0.054 0.000 1.226 141 I CA 0.291 61.550 61.300 -0.069 0.000 1.394 141 I CB 0.073 38.014 38.000 -0.100 0.000 1.171 141 I HN 0.266 nan 8.210 nan 0.000 0.442 142 Q N 0.684 120.474 119.800 -0.017 0.000 2.364 142 Q HA -0.055 4.285 4.340 0.000 0.000 0.207 142 Q C 0.930 176.924 176.000 -0.010 0.000 0.970 142 Q CA 0.816 56.608 55.803 -0.018 0.000 0.888 142 Q CB 0.061 28.796 28.738 -0.005 0.000 0.951 142 Q HN 0.451 nan 8.270 nan 0.000 0.469 143 N N 0.243 118.939 118.700 -0.007 0.000 2.184 143 N HA -0.007 4.733 4.740 0.000 0.000 0.206 143 N C -0.563 174.942 175.510 -0.008 0.000 1.151 143 N CA 0.179 53.228 53.050 -0.003 0.000 0.878 143 N CB 0.637 39.126 38.487 0.003 0.000 1.014 143 N HN 0.131 nan 8.380 nan 0.000 0.512 144 D N 1.082 121.469 120.400 -0.021 0.000 2.316 144 D HA 0.065 4.705 4.640 0.000 0.000 0.245 144 D C -0.033 176.268 176.300 0.002 0.000 1.171 144 D CA -0.125 53.861 54.000 -0.023 0.000 0.856 144 D CB 1.126 41.894 40.800 -0.053 0.000 1.090 144 D HN -0.010 nan 8.370 nan 0.000 0.476 145 D N 1.877 122.288 120.400 0.018 0.000 2.350 145 D HA -0.101 4.539 4.640 0.000 0.000 0.216 145 D C 0.683 177.032 176.300 0.081 0.000 0.968 145 D CA 0.810 54.836 54.000 0.044 0.000 0.894 145 D CB 0.504 41.323 40.800 0.032 0.000 0.909 145 D HN 0.391 nan 8.370 nan 0.000 0.520 146 D N -0.810 119.636 120.400 0.076 0.000 2.388 146 D HA 0.123 4.763 4.640 0.000 0.000 0.208 146 D C 1.616 178.047 176.300 0.219 0.000 1.035 146 D CA 0.340 54.419 54.000 0.132 0.000 0.875 146 D CB 0.621 41.467 40.800 0.076 0.000 0.984 146 D HN 0.243 nan 8.370 nan 0.000 0.508 147 L N 0.522 121.776 121.223 0.052 0.000 2.781 147 L HA 0.069 4.409 4.340 0.000 0.000 0.245 147 L C 1.854 178.474 176.870 -0.417 0.000 1.118 147 L CA 0.134 54.862 54.840 -0.187 0.000 0.918 147 L CB 0.344 42.287 42.059 -0.193 0.000 1.246 147 L HN -0.117 nan 8.230 nan 0.000 0.526 148 S N 0.285 115.892 115.700 -0.155 0.000 2.537 148 S HA -0.155 4.315 4.470 0.000 0.000 0.240 148 S C 1.669 176.214 174.600 -0.090 0.000 0.981 148 S CA 0.300 58.425 58.200 -0.125 0.000 0.948 148 S CB -0.576 62.611 63.200 -0.022 0.000 0.759 148 S HN 0.662 nan 8.310 nan 0.000 0.531 149 W N 0.786 122.083 121.300 -0.006 0.000 2.467 149 W HA 0.179 4.839 4.660 0.000 0.000 0.275 149 W C 1.583 178.101 176.519 -0.003 0.000 1.239 149 W CA -0.093 57.250 57.345 -0.004 0.000 1.266 149 W CB -0.878 28.579 29.460 -0.006 0.000 1.112 149 W HN 0.339 nan 8.180 nan 0.000 0.576 150 I N 1.116 121.271 120.570 -0.693 0.000 3.176 150 I HA -0.180 3.990 4.170 0.000 0.000 0.275 150 I C 1.548 177.513 176.117 -0.254 0.000 1.298 150 I CA 0.804 61.725 61.300 -0.631 0.000 1.445 150 I CB -0.056 37.286 38.000 -1.097 0.000 1.075 150 I HN -0.079 nan 8.210 nan 0.000 0.482 151 C N 1.149 120.344 119.300 -0.174 0.000 2.539 151 C HA 0.303 4.763 4.460 0.000 0.000 0.268 151 C C 1.587 176.563 174.990 -0.023 0.000 1.395 151 C CA -0.200 58.767 59.018 -0.086 0.000 1.757 151 C CB -1.565 26.133 27.740 -0.071 0.000 1.851 151 C HN 0.513 nan 8.230 nan 0.000 0.545 152 A N 1.281 124.109 122.820 0.013 0.000 2.445 152 A HA 0.190 4.510 4.320 0.000 0.000 0.242 152 A C 0.947 178.554 177.584 0.037 0.000 1.075 152 A CA 0.130 52.192 52.037 0.041 0.000 0.777 152 A CB 0.217 19.265 19.000 0.079 0.000 1.013 152 A HN 0.416 nan 8.150 nan 0.000 0.493 153 D N 0.937 121.357 120.400 0.033 0.000 2.182 153 D HA -0.166 4.474 4.640 0.000 0.000 0.201 153 D C 1.210 177.535 176.300 0.042 0.000 0.986 153 D CA 2.087 56.106 54.000 0.032 0.000 0.847 153 D CB -0.227 40.589 40.800 0.026 0.000 0.942 153 D HN 0.829 nan 8.370 nan 0.000 0.467 154 D N -0.478 119.952 120.400 0.051 0.000 2.363 154 D HA -0.093 4.547 4.640 0.000 0.000 0.226 154 D C 1.256 177.601 176.300 0.074 0.000 1.020 154 D CA 0.438 54.472 54.000 0.058 0.000 0.892 154 D CB -0.181 40.651 40.800 0.054 0.000 0.900 154 D HN 0.045 nan 8.370 nan 0.000 0.531 155 Q N 0.044 119.892 119.800 0.080 0.000 2.280 155 Q HA 0.308 4.648 4.340 0.000 0.000 0.201 155 Q C 0.076 176.115 176.000 0.066 0.000 0.890 155 Q CA -0.057 55.803 55.803 0.095 0.000 0.947 155 Q CB 0.778 29.587 28.738 0.118 0.000 1.081 155 Q HN 0.414 nan 8.270 nan 0.000 0.502 156 A N 1.767 124.625 122.820 0.062 0.000 2.451 156 A HA 0.139 4.459 4.320 0.000 0.000 0.266 156 A C 0.132 177.779 177.584 0.104 0.000 1.119 156 A CA -0.037 52.041 52.037 0.068 0.000 0.786 156 A CB 0.114 19.149 19.000 0.058 0.000 1.061 156 A HN 0.386 nan 8.150 nan 0.000 0.503 157 D N 1.000 121.483 120.400 0.138 0.000 2.870 157 D HA -0.216 4.424 4.640 0.000 0.000 0.228 157 D C 1.343 177.734 176.300 0.151 0.000 1.147 157 D CA 1.239 55.392 54.000 0.256 0.000 0.757 157 D CB -0.768 40.272 40.800 0.401 0.000 1.091 157 D HN 0.971 nan 8.370 nan 0.000 0.429 158 R N -0.395 120.139 120.500 0.057 0.000 2.154 158 R HA -0.148 4.192 4.340 0.000 0.000 0.248 158 R C 1.970 178.246 176.300 -0.041 0.000 1.155 158 R CA 1.593 57.712 56.100 0.032 0.000 0.979 158 R CB -0.608 29.727 30.300 0.057 0.000 0.869 158 R HN 0.284 nan 8.270 nan 0.000 0.452 159 V N 0.883 120.680 119.914 -0.194 0.000 2.453 159 V HA -0.128 3.992 4.120 0.000 0.000 0.247 159 V C 1.638 177.549 176.094 -0.306 0.000 1.048 159 V CA 1.390 63.496 62.300 -0.322 0.000 1.049 159 V CB -0.386 31.129 31.823 -0.514 0.000 0.672 159 V HN 0.354 nan 8.190 nan 0.000 0.457 160 F N 0.230 120.187 119.950 0.012 0.000 2.604 160 F HA 0.091 4.618 4.527 0.000 0.000 0.298 160 F C 2.252 178.056 175.800 0.007 0.000 1.131 160 F CA 0.701 58.705 58.000 0.007 0.000 1.457 160 F CB -0.110 38.894 39.000 0.007 0.000 1.095 160 F HN 0.055 nan 8.300 nan 0.000 0.574 161 R N -0.064 120.518 120.500 0.136 0.000 2.468 161 R HA 0.261 4.601 4.340 0.000 0.000 0.280 161 R C 1.206 177.533 176.300 0.045 0.000 0.963 161 R CA 0.442 56.596 56.100 0.090 0.000 1.083 161 R CB 0.434 30.787 30.300 0.088 0.000 1.200 161 R HN 0.233 nan 8.270 nan 0.000 0.541 162 G N 1.575 110.387 108.800 0.020 0.000 2.198 162 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 162 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 162 G C 0.537 175.437 174.900 -0.001 0.000 1.025 162 G CA 0.020 45.120 45.100 0.001 0.000 0.769 162 G HN 0.317 nan 8.290 nan 0.000 0.507 163 L N 0.304 121.530 121.223 0.005 0.000 2.591 163 L HA 0.134 4.474 4.340 0.000 0.000 0.228 163 L C 1.495 178.375 176.870 0.018 0.000 1.133 163 L CA 0.447 55.297 54.840 0.017 0.000 0.880 163 L CB -0.389 41.695 42.059 0.042 0.000 1.033 163 L HN 0.230 nan 8.230 nan 0.000 0.450 164 T N -0.382 114.171 114.554 -0.002 0.000 2.816 164 T HA 0.209 4.559 4.350 0.000 0.000 0.282 164 T C 1.436 176.135 174.700 -0.001 0.000 0.993 164 T CA 0.188 62.290 62.100 0.003 0.000 0.994 164 T CB 1.819 70.668 68.868 -0.030 0.000 1.025 164 T HN 0.296 nan 8.240 nan 0.000 0.529 165 G N 0.281 109.085 108.800 0.006 0.000 2.422 165 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 165 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 165 G C 1.654 176.552 174.900 -0.003 0.000 1.146 165 G CA 0.729 45.830 45.100 0.001 0.000 0.769 165 G HN 0.770 nan 8.290 nan 0.000 0.547 166 A N 0.676 123.491 122.820 -0.009 0.000 2.014 166 A HA 0.266 4.586 4.320 0.000 0.000 0.218 166 A C 2.605 180.174 177.584 -0.024 0.000 1.163 166 A CA 1.789 53.815 52.037 -0.018 0.000 0.652 166 A CB -0.715 18.261 19.000 -0.039 0.000 0.808 166 A HN 0.449 nan 8.150 nan 0.000 0.449 167 G N -0.237 108.547 108.800 -0.026 0.000 2.414 167 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 167 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 167 G C 1.752 176.644 174.900 -0.013 0.000 1.188 167 G CA 0.798 45.883 45.100 -0.024 0.000 0.783 167 G HN 0.537 nan 8.290 nan 0.000 0.537 168 R N -0.191 120.303 120.500 -0.011 0.000 2.115 168 R HA 0.092 4.432 4.340 0.000 0.000 0.230 168 R C 2.774 179.069 176.300 -0.007 0.000 1.111 168 R CA 0.791 56.886 56.100 -0.009 0.000 0.976 168 R CB -0.155 30.137 30.300 -0.013 0.000 0.870 168 R HN 0.252 nan 8.270 nan 0.000 0.445 169 R N -0.033 120.463 120.500 -0.006 0.000 2.073 169 R HA -0.055 4.285 4.340 0.000 0.000 0.229 169 R C 1.925 178.224 176.300 -0.001 0.000 1.120 169 R CA 1.422 57.520 56.100 -0.002 0.000 0.967 169 R CB -0.266 30.035 30.300 0.003 0.000 0.862 169 R HN 0.139 nan 8.270 nan 0.000 0.436 170 N N 0.901 119.598 118.700 -0.005 0.000 2.381 170 N HA -0.106 4.635 4.740 0.000 0.000 0.182 170 N C 1.202 176.710 175.510 -0.003 0.000 1.025 170 N CA 0.932 53.980 53.050 -0.005 0.000 0.888 170 N CB 0.188 38.668 38.487 -0.011 0.000 0.965 170 N HN 0.050 nan 8.380 nan 0.000 0.438 171 R N -0.812 119.687 120.500 -0.003 0.000 2.310 171 R HA 0.154 4.494 4.340 0.000 0.000 0.202 171 R C 0.650 176.950 176.300 -0.001 0.000 0.933 171 R CA 0.588 56.687 56.100 -0.001 0.000 1.054 171 R CB 0.041 30.341 30.300 -0.001 0.000 0.985 171 R HN 0.289 nan 8.270 nan 0.000 0.489 172 G N 1.277 110.077 108.800 -0.001 0.000 2.176 172 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 172 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 172 G C 0.443 175.342 174.900 -0.002 0.000 1.024 172 G CA -0.093 45.007 45.100 -0.000 0.000 0.755 172 G HN 0.317 nan 8.290 nan 0.000 0.507 173 L N 0.230 121.451 121.223 -0.004 0.000 2.592 173 L HA 0.130 4.470 4.340 0.000 0.000 0.227 173 L C 2.561 179.426 176.870 -0.008 0.000 1.127 173 L CA 0.691 55.527 54.840 -0.006 0.000 0.884 173 L CB -0.001 42.053 42.059 -0.009 0.000 1.065 173 L HN 0.284 nan 8.230 nan 0.000 0.457 174 S N 0.230 115.927 115.700 -0.005 0.000 2.353 174 S HA -0.077 4.393 4.470 0.000 0.000 0.222 174 S C 1.299 175.896 174.600 -0.006 0.000 1.035 174 S CA 1.052 59.249 58.200 -0.006 0.000 1.025 174 S CB -0.359 62.840 63.200 -0.002 0.000 0.902 174 S HN 0.530 nan 8.310 nan 0.000 0.440 175 G N 0.664 109.461 108.800 -0.004 0.000 2.403 175 G HA2 0.281 4.241 3.960 0.000 0.000 0.259 175 G HA3 0.281 4.241 3.960 0.000 0.000 0.259 175 G C 0.271 175.168 174.900 -0.006 0.000 1.244 175 G CA -0.446 44.652 45.100 -0.004 0.000 0.849 175 G HN 0.307 nan 8.290 nan 0.000 0.532 176 K N 1.683 122.079 120.400 -0.007 0.000 2.379 176 K HA 0.125 4.445 4.320 0.000 0.000 0.194 176 K C 1.649 178.246 176.600 -0.006 0.000 1.031 176 K CA 0.517 56.799 56.287 -0.008 0.000 1.037 176 K CB 0.816 33.310 32.500 -0.010 0.000 0.824 176 K HN 0.544 nan 8.250 nan 0.000 0.516 177 G N 1.050 109.847 108.800 -0.005 0.000 3.267 177 G HA2 0.070 4.030 3.960 0.000 0.000 0.200 177 G HA3 0.070 4.030 3.960 0.000 0.000 0.200 177 G C -0.871 174.027 174.900 -0.003 0.000 1.603 177 G CA -0.403 44.695 45.100 -0.004 0.000 0.753 177 G HN -0.068 nan 8.290 nan 0.000 0.755 178 K N 1.023 121.422 120.400 -0.002 0.000 2.484 178 K HA 0.333 4.653 4.320 0.000 0.000 0.280 178 K C 1.015 177.614 176.600 -0.001 0.000 1.013 178 K CA 1.164 57.450 56.287 -0.001 0.000 1.029 178 K CB 0.176 32.676 32.500 -0.001 0.000 0.902 178 K HN 1.089 nan 8.250 nan 0.000 0.481 179 G N 2.098 110.898 108.800 -0.000 0.000 2.232 179 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 179 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 179 G C 0.287 175.187 174.900 -0.000 0.000 0.996 179 G CA 0.373 45.473 45.100 0.000 0.000 0.626 179 G HN 0.745 nan 8.290 nan 0.000 0.509 180 S N 0.189 115.888 115.700 -0.001 0.000 2.537 180 S HA 0.516 4.986 4.470 0.000 0.000 0.246 180 S C 1.067 175.666 174.600 -0.002 0.000 1.036 180 S CA 0.695 58.894 58.200 -0.002 0.000 1.041 180 S CB 0.790 63.988 63.200 -0.003 0.000 0.799 180 S HN 0.356 nan 8.310 nan 0.000 0.456 181 E N 2.166 122.366 120.200 -0.001 0.000 2.107 181 E HA 0.037 4.387 4.350 0.000 0.000 0.191 181 E C 1.590 178.190 176.600 -0.001 0.000 0.982 181 E CA 0.857 57.256 56.400 -0.001 0.000 0.809 181 E CB 0.034 29.733 29.700 -0.001 0.000 0.756 181 E HN 0.403 nan 8.360 nan 0.000 0.459 182 K N 0.084 120.484 120.400 -0.000 0.000 2.404 182 K HA 0.117 4.437 4.320 0.000 0.000 0.194 182 K C 1.576 178.176 176.600 0.000 0.000 1.023 182 K CA 0.993 57.280 56.287 0.000 0.000 1.094 182 K CB 0.662 33.163 32.500 0.000 0.000 0.841 182 K HN 0.278 nan 8.250 nan 0.000 0.523 183 T N -2.227 112.327 114.554 -0.000 0.000 3.042 183 T HA 0.099 4.449 4.350 0.000 0.000 0.245 183 T C 1.079 175.778 174.700 -0.001 0.000 1.029 183 T CA -0.192 61.908 62.100 -0.000 0.000 1.120 183 T CB 0.338 69.206 68.868 -0.001 0.000 0.917 183 T HN -0.010 nan 8.240 nan 0.000 0.467 184 R N 2.374 122.873 120.500 -0.002 0.000 2.368 184 R HA 0.385 4.725 4.340 0.000 0.000 0.302 184 R C -1.720 174.579 176.300 -0.002 0.000 1.002 184 R CA -1.981 54.117 56.100 -0.003 0.000 0.929 184 R CB 1.229 31.526 30.300 -0.005 0.000 1.073 184 R HN 0.100 nan 8.270 nan 0.000 0.464 185 P HA 0.006 nan 4.420 nan 0.000 0.236 185 P C -0.715 176.585 177.300 -0.000 0.000 1.177 185 P CA 0.527 63.626 63.100 -0.002 0.000 0.773 185 P CB 0.475 32.174 31.700 -0.002 0.000 0.878 186 S N -2.089 113.612 115.700 0.001 0.000 2.567 186 S HA 0.318 4.788 4.470 0.000 0.000 0.270 186 S C 0.496 175.098 174.600 0.003 0.000 1.152 186 S CA -0.838 57.364 58.200 0.003 0.000 0.835 186 S CB 0.533 63.736 63.200 0.006 0.000 1.115 186 S HN -0.144 nan 8.310 nan 0.000 0.459 187 L N 0.800 122.026 121.223 0.005 0.000 2.093 187 L HA 0.109 4.449 4.340 0.000 0.000 0.208 187 L C 2.926 179.799 176.870 0.005 0.000 1.085 187 L CA 1.129 55.972 54.840 0.004 0.000 0.755 187 L CB -0.382 41.680 42.059 0.005 0.000 0.904 187 L HN 0.799 nan 8.230 nan 0.000 0.435 188 R N 0.161 120.665 120.500 0.006 0.000 2.075 188 R HA -0.148 4.192 4.340 0.000 0.000 0.232 188 R C 2.591 178.894 176.300 0.005 0.000 1.126 188 R CA 1.606 57.710 56.100 0.006 0.000 0.963 188 R CB -0.092 30.213 30.300 0.008 0.000 0.858 188 R HN 0.435 nan 8.270 nan 0.000 0.435 189 S N 0.125 115.828 115.700 0.004 0.000 2.447 189 S HA -0.028 4.442 4.470 0.000 0.000 0.233 189 S C 1.082 175.684 174.600 0.002 0.000 1.006 189 S CA 0.787 58.989 58.200 0.003 0.000 0.957 189 S CB -0.069 63.133 63.200 0.003 0.000 0.773 189 S HN 0.309 nan 8.310 nan 0.000 0.507 190 N N 1.495 120.197 118.700 0.002 0.000 2.295 190 N HA 0.225 4.965 4.740 0.000 0.000 0.221 190 N C 0.995 176.506 175.510 0.002 0.000 1.129 190 N CA 0.632 53.682 53.050 0.002 0.000 0.836 190 N CB 0.332 38.819 38.487 0.001 0.000 1.040 190 N HN 0.664 nan 8.380 nan 0.000 0.494 191 G N 0.738 109.540 108.800 0.002 0.000 2.179 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 191 G C 0.778 175.679 174.900 0.002 0.000 1.010 191 G CA 0.533 45.634 45.100 0.002 0.000 0.736 191 G HN 0.677 nan 8.290 nan 0.000 0.513 192 G N -0.980 107.822 108.800 0.003 0.000 2.295 192 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 192 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 192 G C 0.616 175.518 174.900 0.002 0.000 1.055 192 G CA 1.225 46.327 45.100 0.003 0.000 0.922 192 G HN 1.029 nan 8.290 nan 0.000 0.503 193 K N -0.361 120.040 120.400 0.002 0.000 2.374 193 K HA 0.301 4.621 4.320 0.000 0.000 0.202 193 K C 1.829 178.430 176.600 0.001 0.000 1.040 193 K CA 0.134 56.421 56.287 0.001 0.000 1.085 193 K CB 0.812 33.312 32.500 0.001 0.000 0.873 193 K HN 0.442 nan 8.250 nan 0.000 0.539 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925