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 1nn6_1_A DATA FIRST_RESID 18 DATA SEQUENCE GGTECKPHSR PYMAYLEIVT SNGPSKFcGG FLIRRNFVLT AAHcAGRSIT DATA SEQUENCE VTLGAHNITE EEDTWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS QFNFVPPGRM cRVAGWGRTG VLKPGSDTLQ EVKLRLMDPQ DATA SEQUENCE AcSHFRDFDH NLQLcVGNPR KTXXAFKGDS GGPLLcAGVA QGIVSYGRSD DATA SEQUENCE AKPPAVFTRI SHYRPWINQI LQAN 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 18 G C 0.000 174.886 174.900 -0.024 0.000 0.946 18 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 19 G N 0.339 109.092 108.800 -0.078 0.000 2.315 19 G HA2 0.455 4.421 3.960 0.009 0.000 0.197 19 G HA3 0.455 4.421 3.960 0.009 0.000 0.197 19 G C -0.692 174.101 174.900 -0.177 0.000 2.750 19 G CA -0.110 44.884 45.100 -0.177 0.000 0.960 19 G HN 0.671 nan 8.290 nan 0.000 0.557 20 T N 0.841 115.275 114.554 -0.201 0.000 2.848 20 T HA 0.717 5.072 4.350 0.009 0.000 0.285 20 T C 0.292 174.907 174.700 -0.143 0.000 0.995 20 T CA 0.315 62.333 62.100 -0.136 0.000 0.970 20 T CB 1.588 70.404 68.868 -0.086 0.000 0.976 20 T HN 1.158 nan 8.240 nan 0.000 0.441 21 E N 1.207 121.348 120.200 -0.099 0.000 2.376 21 E HA 0.344 4.699 4.350 0.009 0.000 0.266 21 E C 0.222 176.804 176.600 -0.029 0.000 1.009 21 E CA -0.465 55.900 56.400 -0.059 0.000 0.902 21 E CB -0.194 29.494 29.700 -0.019 0.000 0.972 21 E HN 0.876 nan 8.360 nan 0.000 0.439 22 C N 2.973 122.278 119.300 0.008 0.000 2.534 22 C HA 0.469 4.934 4.460 0.009 0.000 0.385 22 C C 0.964 175.897 174.990 -0.094 0.000 1.264 22 C CA -0.721 58.279 59.018 -0.029 0.000 2.342 22 C CB 0.581 28.298 27.740 -0.040 0.000 2.564 22 C HN 0.952 nan 8.230 nan 0.000 0.603 23 K N 2.672 122.980 120.400 -0.152 0.000 2.401 23 K HA 0.115 4.440 4.320 0.009 0.000 0.278 23 K C -2.369 173.957 176.600 -0.457 0.000 1.018 23 K CA -0.661 55.489 56.287 -0.229 0.000 0.981 23 K CB 0.203 32.621 32.500 -0.136 0.000 0.933 23 K HN 0.322 nan 8.250 nan 0.000 0.477 24 P HA -0.096 nan 4.420 nan 0.000 0.261 24 P C -1.137 175.792 177.300 -0.618 0.000 1.183 24 P CA 0.675 63.112 63.100 -1.105 0.000 0.761 24 P CB 0.227 31.430 31.700 -0.828 0.000 0.785 25 H N 0.179 119.156 119.070 -0.155 0.000 3.109 25 H HA -0.129 4.432 4.556 0.009 0.000 0.245 25 H C 0.983 176.262 175.328 -0.081 0.000 1.187 25 H CA 1.188 57.203 56.048 -0.055 0.000 1.136 25 H CB -2.237 27.517 29.762 -0.013 0.000 1.243 25 H HN 0.534 nan 8.280 nan 0.000 0.328 26 S N -0.280 115.373 115.700 -0.078 0.000 2.562 26 S HA 0.091 4.566 4.470 0.009 0.000 0.221 26 S C 1.057 175.591 174.600 -0.109 0.000 0.975 26 S CA 0.032 58.189 58.200 -0.070 0.000 0.918 26 S CB 0.493 63.641 63.200 -0.087 0.000 0.772 26 S HN 0.215 nan 8.310 nan 0.000 0.531 27 R N 1.703 122.085 120.500 -0.195 0.000 2.748 27 R HA 0.318 4.663 4.340 0.009 0.000 0.283 27 R C -2.586 173.367 176.300 -0.578 0.000 1.507 27 R CA -1.735 54.069 56.100 -0.493 0.000 1.666 27 R CB 0.579 30.574 30.300 -0.507 0.000 1.237 27 R HN 0.273 nan 8.270 nan 0.000 0.633 28 P HA -0.074 nan 4.420 nan 0.000 0.237 28 P C 0.640 177.928 177.300 -0.021 0.000 1.178 28 P CA 0.678 63.728 63.100 -0.083 0.000 0.766 28 P CB -0.068 31.646 31.700 0.023 0.000 0.876 29 Y N -3.451 116.911 120.300 0.104 0.000 2.523 29 Y HA 0.288 4.843 4.550 0.009 0.000 0.279 29 Y C 1.134 177.140 175.900 0.177 0.000 1.139 29 Y CA -0.659 57.516 58.100 0.124 0.000 1.296 29 Y CB -0.961 37.569 38.460 0.115 0.000 1.045 29 Y HN -0.250 nan 8.280 nan 0.000 0.538 30 M N 2.134 121.741 119.600 0.013 0.000 2.239 30 M HA 0.349 4.835 4.480 0.009 0.000 0.348 30 M C -0.033 176.477 176.300 0.349 0.000 1.239 30 M CA -0.261 55.168 55.300 0.215 0.000 1.114 30 M CB 0.493 33.111 32.600 0.029 0.000 1.641 30 M HN 0.384 nan 8.290 nan 0.000 0.453 31 A N 4.446 127.508 122.820 0.402 0.000 2.355 31 A HA 0.601 4.926 4.320 0.009 0.000 0.317 31 A C -1.624 176.166 177.584 0.344 0.000 1.094 31 A CA -0.584 51.634 52.037 0.300 0.000 0.764 31 A CB 1.037 20.151 19.000 0.191 0.000 1.230 31 A HN 0.724 nan 8.150 nan 0.000 0.448 32 Y N 2.534 122.812 120.300 -0.037 0.000 2.331 32 Y HA 0.604 5.159 4.550 0.008 0.000 0.338 32 Y C -1.220 174.614 175.900 -0.110 0.000 0.976 32 Y CA -0.932 57.035 58.100 -0.221 0.000 1.137 32 Y CB 1.123 39.132 38.460 -0.752 0.000 1.172 32 Y HN 0.504 nan 8.280 nan 0.000 0.478 33 L N 5.615 126.591 121.223 -0.413 0.000 2.307 33 L HA 0.401 4.746 4.340 0.009 0.000 0.284 33 L C -0.440 176.250 176.870 -0.301 0.000 1.023 33 L CA -0.720 53.964 54.840 -0.261 0.000 0.810 33 L CB 1.710 43.656 42.059 -0.189 0.000 1.231 33 L HN 0.655 nan 8.230 nan 0.000 0.423 34 E N 3.622 123.721 120.200 -0.168 0.000 2.114 34 E HA 0.513 4.868 4.350 0.009 0.000 0.266 34 E C -1.291 175.141 176.600 -0.281 0.000 0.896 34 E CA -0.492 55.767 56.400 -0.235 0.000 0.750 34 E CB 0.831 30.543 29.700 0.020 0.000 1.121 34 E HN 0.494 nan 8.360 nan 0.000 0.413 35 I N 4.909 125.238 120.570 -0.401 0.000 2.330 35 I HA 0.168 4.343 4.170 0.009 0.000 0.289 35 I C -0.388 175.578 176.117 -0.252 0.000 1.001 35 I CA -0.852 60.285 61.300 -0.271 0.000 1.193 35 I CB 1.670 39.526 38.000 -0.241 0.000 1.345 35 I HN 0.329 nan 8.210 nan 0.000 0.461 36 V N 5.852 125.664 119.914 -0.169 0.000 2.479 36 V HA 0.110 4.235 4.120 0.009 0.000 0.281 36 V C 0.896 176.925 176.094 -0.108 0.000 1.031 36 V CA -0.283 61.940 62.300 -0.129 0.000 1.038 36 V CB 0.487 32.257 31.823 -0.088 0.000 0.981 36 V HN 0.879 nan 8.190 nan 0.000 0.478 37 T N 1.936 116.430 114.554 -0.100 0.000 2.849 37 T HA 0.193 4.548 4.350 0.009 0.000 0.284 37 T C 1.345 176.014 174.700 -0.051 0.000 1.004 37 T CA -0.148 61.909 62.100 -0.072 0.000 1.021 37 T CB 1.246 70.076 68.868 -0.064 0.000 1.013 37 T HN 0.497 nan 8.240 nan 0.000 0.527 38 S N 1.654 117.331 115.700 -0.040 0.000 2.402 38 S HA -0.152 4.323 4.470 0.009 0.000 0.233 38 S C 1.964 176.548 174.600 -0.026 0.000 1.030 38 S CA 1.386 59.568 58.200 -0.031 0.000 1.003 38 S CB -0.545 62.641 63.200 -0.024 0.000 0.813 38 S HN 0.911 nan 8.310 nan 0.000 0.477 39 N N 0.462 119.147 118.700 -0.025 0.000 2.398 39 N HA 0.145 4.890 4.740 0.009 0.000 0.188 39 N C 1.183 176.681 175.510 -0.019 0.000 1.122 39 N CA 0.961 54.000 53.050 -0.019 0.000 0.866 39 N CB 0.475 38.953 38.487 -0.015 0.000 0.970 39 N HN 0.497 nan 8.380 nan 0.000 0.462 40 G N 0.941 109.725 108.800 -0.027 0.000 3.151 40 G HA2 -0.183 3.783 3.960 0.009 0.000 0.197 40 G HA3 -0.183 3.783 3.960 0.009 0.000 0.197 40 G C -2.282 172.599 174.900 -0.033 0.000 1.682 40 G CA -0.208 44.877 45.100 -0.025 0.000 1.205 40 G HN 0.438 nan 8.290 nan 0.000 0.510 41 P HA 0.466 nan 4.420 nan 0.000 0.270 41 P C -0.320 176.930 177.300 -0.083 0.000 1.227 41 P CA 0.458 63.538 63.100 -0.034 0.000 0.788 41 P CB 1.010 32.699 31.700 -0.020 0.000 0.926 42 S N -0.092 115.541 115.700 -0.112 0.000 2.509 42 S HA 0.469 4.945 4.470 0.009 0.000 0.297 42 S C 0.086 174.431 174.600 -0.425 0.000 1.118 42 S CA -0.648 57.379 58.200 -0.289 0.000 1.074 42 S CB 0.796 63.818 63.200 -0.297 0.000 1.038 42 S HN 0.484 nan 8.310 nan 0.000 0.498 43 K N 0.966 120.996 120.400 -0.617 0.000 2.378 43 K HA 0.759 5.085 4.320 0.009 0.000 0.244 43 K C -1.621 174.392 176.600 -0.978 0.000 1.039 43 K CA -0.780 55.166 56.287 -0.568 0.000 0.863 43 K CB 1.081 33.456 32.500 -0.209 0.000 1.326 43 K HN 0.410 nan 8.250 nan 0.000 0.460 44 F N -0.360 119.526 119.950 -0.106 0.000 2.588 44 F HA 0.632 5.164 4.527 0.008 0.000 0.310 44 F C -0.521 175.149 175.800 -0.216 0.000 1.082 44 F CA -0.599 57.254 58.000 -0.246 0.000 0.929 44 F CB 2.321 41.163 39.000 -0.263 0.000 1.254 44 F HN 0.581 nan 8.300 nan 0.000 0.455 45 c N 0.143 118.650 118.600 -0.155 0.000 3.340 45 c HA 0.900 5.475 4.570 0.009 0.000 0.333 45 c C 0.426 174.467 174.090 -0.082 0.000 1.464 45 c CA -0.802 55.477 56.329 -0.085 0.000 1.337 45 c CB 1.756 44.196 42.510 -0.117 0.000 1.740 45 c HN 1.081 nan 8.230 nan 0.000 0.450 46 G N -0.723 108.121 108.800 0.073 0.000 2.705 46 G HA2 0.838 4.803 3.960 0.009 0.000 0.299 46 G HA3 0.838 4.803 3.960 0.009 0.000 0.299 46 G C -0.422 174.585 174.900 0.179 0.000 1.315 46 G CA 0.106 45.340 45.100 0.223 0.000 1.045 46 G HN 1.534 nan 8.290 nan 0.000 0.517 47 G N -1.992 106.982 108.800 0.291 0.000 2.322 47 G HA2 0.612 4.577 3.960 0.009 0.000 0.295 47 G HA3 0.612 4.577 3.960 0.009 0.000 0.295 47 G C -1.627 173.562 174.900 0.482 0.000 1.369 47 G CA -0.307 44.981 45.100 0.314 0.000 0.821 47 G HN 1.448 nan 8.290 nan 0.000 0.536 48 F N -1.507 118.529 119.950 0.142 0.000 2.608 48 F HA 0.770 5.302 4.527 0.009 0.000 0.309 48 F C -1.124 174.747 175.800 0.119 0.000 1.103 48 F CA -1.834 56.272 58.000 0.176 0.000 0.954 48 F CB 1.667 40.772 39.000 0.174 0.000 1.267 48 F HN 0.487 nan 8.300 nan 0.000 0.444 49 L N 5.113 126.479 121.223 0.237 0.000 2.342 49 L HA 0.399 4.745 4.340 0.009 0.000 0.285 49 L C 0.673 177.574 176.870 0.051 0.000 1.095 49 L CA -0.014 54.892 54.840 0.109 0.000 0.843 49 L CB 0.213 42.362 42.059 0.149 0.000 1.201 49 L HN 0.821 nan 8.230 nan 0.000 0.445 50 I N 0.974 121.512 120.570 -0.054 0.000 3.645 50 I HA 0.340 4.515 4.170 0.009 0.000 0.300 50 I C 0.529 176.632 176.117 -0.023 0.000 1.260 50 I CA 0.062 61.300 61.300 -0.103 0.000 1.365 50 I CB -0.082 37.797 38.000 -0.202 0.000 1.077 50 I HN 0.395 nan 8.210 nan 0.000 0.439 51 R N 0.955 121.482 120.500 0.045 0.000 2.764 51 R HA 0.448 4.793 4.340 0.009 0.000 0.270 51 R C 0.312 176.663 176.300 0.086 0.000 1.014 51 R CA -0.738 55.408 56.100 0.076 0.000 0.904 51 R CB 1.427 31.805 30.300 0.130 0.000 1.236 51 R HN -0.007 nan 8.270 nan 0.000 0.466 52 R N 0.825 121.366 120.500 0.069 0.000 2.159 52 R HA -0.128 4.217 4.340 0.009 0.000 0.237 52 R C 0.855 177.174 176.300 0.031 0.000 1.131 52 R CA 1.843 57.972 56.100 0.049 0.000 0.982 52 R CB 0.010 30.333 30.300 0.038 0.000 0.868 52 R HN 0.471 nan 8.270 nan 0.000 0.453 53 N N -0.814 117.909 118.700 0.038 0.000 2.338 53 N HA 0.035 4.780 4.740 0.009 0.000 0.251 53 N C -0.929 174.452 175.510 -0.216 0.000 1.199 53 N CA -0.105 52.901 53.050 -0.072 0.000 0.879 53 N CB 0.321 38.746 38.487 -0.104 0.000 1.159 53 N HN -0.063 nan 8.380 nan 0.000 0.514 54 F N -0.006 119.925 119.950 -0.031 0.000 2.557 54 F HA 0.484 5.016 4.527 0.009 0.000 0.316 54 F C -0.563 175.192 175.800 -0.074 0.000 1.141 54 F CA -0.882 57.088 58.000 -0.051 0.000 0.922 54 F CB 2.333 41.283 39.000 -0.084 0.000 1.194 54 F HN -0.273 nan 8.300 nan 0.000 0.443 55 V N 4.980 124.952 119.914 0.096 0.000 2.459 55 V HA 0.464 4.589 4.120 0.009 0.000 0.295 55 V C -0.813 175.247 176.094 -0.057 0.000 1.029 55 V CA -0.787 61.508 62.300 -0.009 0.000 0.874 55 V CB 1.896 33.717 31.823 -0.003 0.000 0.985 55 V HN 0.517 nan 8.190 nan 0.000 0.438 56 L N 4.669 125.704 121.223 -0.313 0.000 2.322 56 L HA 0.868 5.213 4.340 0.009 0.000 0.279 56 L C 0.031 176.751 176.870 -0.251 0.000 1.036 56 L CA 1.069 55.687 54.840 -0.369 0.000 0.807 56 L CB 1.772 43.392 42.059 -0.732 0.000 1.226 56 L HN 0.893 nan 8.230 nan 0.000 0.433 57 T N 2.603 117.125 114.554 -0.054 0.000 2.649 57 T HA 0.765 5.120 4.350 0.009 0.000 0.305 57 T C -1.557 173.120 174.700 -0.039 0.000 1.409 57 T CA -0.003 62.100 62.100 0.005 0.000 1.021 57 T CB 0.669 69.519 68.868 -0.031 0.000 1.726 57 T HN 0.872 nan 8.240 nan 0.000 0.475 58 A N 0.511 123.245 122.820 -0.142 0.000 2.310 58 A HA 0.758 5.083 4.320 0.009 0.000 0.299 58 A C 1.518 178.895 177.584 -0.345 0.000 1.147 58 A CA 0.287 52.171 52.037 -0.255 0.000 0.818 58 A CB 0.445 19.209 19.000 -0.392 0.000 1.096 58 A HN 1.309 nan 8.150 nan 0.000 0.495 59 A N 1.225 123.810 122.820 -0.391 0.000 1.978 59 A HA -0.195 4.130 4.320 0.009 0.000 0.220 59 A C 1.753 179.049 177.584 -0.480 0.000 1.170 59 A CA 1.891 53.617 52.037 -0.518 0.000 0.636 59 A CB -1.056 17.350 19.000 -0.990 0.000 0.810 59 A HN 1.103 nan 8.150 nan 0.000 0.448 60 H N -1.987 116.850 119.070 -0.387 0.000 2.561 60 H HA -0.026 4.535 4.556 0.008 0.000 0.278 60 H C 1.283 176.560 175.328 -0.084 0.000 1.014 60 H CA 1.223 57.186 56.048 -0.142 0.000 1.211 60 H CB -0.708 29.039 29.762 -0.025 0.000 1.365 60 H HN 0.419 nan 8.280 nan 0.000 0.594 61 c N 1.753 120.106 118.600 -0.412 0.000 2.626 61 c HA 0.531 5.106 4.570 0.009 0.000 0.266 61 c C 1.693 175.690 174.090 -0.155 0.000 1.317 61 c CA -0.046 56.123 56.329 -0.267 0.000 1.716 61 c CB -1.316 41.007 42.510 -0.311 0.000 1.819 61 c HN 0.683 nan 8.230 nan 0.000 0.578 62 A N 0.722 123.470 122.820 -0.119 0.000 2.425 62 A HA 0.600 4.925 4.320 0.009 0.000 0.242 62 A C 0.640 178.186 177.584 -0.063 0.000 1.077 62 A CA 0.851 52.841 52.037 -0.079 0.000 0.781 62 A CB 0.009 18.980 19.000 -0.049 0.000 1.020 62 A HN 0.613 nan 8.150 nan 0.000 0.494 63 G N -0.544 108.216 108.800 -0.067 0.000 2.650 63 G HA2 0.399 4.365 3.960 0.009 0.000 0.310 63 G HA3 0.399 4.365 3.960 0.009 0.000 0.310 63 G C 0.574 175.436 174.900 -0.063 0.000 1.270 63 G CA 0.117 45.178 45.100 -0.066 0.000 0.810 63 G HN 0.744 nan 8.290 nan 0.000 0.493 64 R N -0.393 120.069 120.500 -0.063 0.000 2.073 64 R HA 0.090 4.435 4.340 0.009 0.000 0.234 64 R C 0.753 177.013 176.300 -0.066 0.000 1.134 64 R CA 2.108 58.173 56.100 -0.058 0.000 0.952 64 R CB -0.341 29.927 30.300 -0.052 0.000 0.850 64 R HN 0.777 nan 8.270 nan 0.000 0.433 65 S N -1.326 114.328 115.700 -0.075 0.000 2.552 65 S HA 0.523 4.998 4.470 0.009 0.000 0.272 65 S C -0.769 173.777 174.600 -0.089 0.000 1.150 65 S CA -1.145 57.009 58.200 -0.077 0.000 0.849 65 S CB 1.704 64.865 63.200 -0.065 0.000 1.113 65 S HN 0.133 nan 8.310 nan 0.000 0.458 66 I N 1.498 122.016 120.570 -0.085 0.000 2.730 66 I HA 0.648 4.824 4.170 0.009 0.000 0.298 66 I C -0.558 175.515 176.117 -0.074 0.000 1.089 66 I CA -0.708 60.536 61.300 -0.093 0.000 1.041 66 I CB 2.823 40.765 38.000 -0.096 0.000 1.235 66 I HN 0.956 nan 8.210 nan 0.000 0.423 67 T N 2.046 116.557 114.554 -0.072 0.000 2.861 67 T HA 0.714 5.069 4.350 0.009 0.000 0.287 67 T C -0.603 174.068 174.700 -0.049 0.000 1.003 67 T CA -0.742 61.330 62.100 -0.048 0.000 0.977 67 T CB 1.654 70.507 68.868 -0.025 0.000 0.996 67 T HN 0.478 nan 8.240 nan 0.000 0.448 68 V N 0.464 120.353 119.914 -0.041 0.000 2.581 68 V HA 0.865 4.990 4.120 0.009 0.000 0.303 68 V C -0.370 175.694 176.094 -0.051 0.000 1.041 68 V CA -0.569 61.707 62.300 -0.040 0.000 0.907 68 V CB 1.639 33.448 31.823 -0.023 0.000 0.994 68 V HN 1.023 nan 8.190 nan 0.000 0.442 69 T N 6.599 121.100 114.554 -0.089 0.000 2.791 69 T HA 0.637 4.992 4.350 0.009 0.000 0.288 69 T C -0.275 174.320 174.700 -0.174 0.000 0.999 69 T CA -0.219 61.749 62.100 -0.220 0.000 0.952 69 T CB 0.755 69.327 68.868 -0.494 0.000 0.938 69 T HN 0.653 nan 8.240 nan 0.000 0.444 70 L N 1.696 122.859 121.223 -0.100 0.000 2.352 70 L HA 0.683 5.028 4.340 0.009 0.000 0.269 70 L C 1.375 178.239 176.870 -0.010 0.000 1.034 70 L CA -0.687 54.150 54.840 -0.004 0.000 0.806 70 L CB 1.114 43.197 42.059 0.041 0.000 1.244 70 L HN 0.906 nan 8.230 nan 0.000 0.447 71 G N 1.069 109.922 108.800 0.089 0.000 2.143 71 G HA2 -0.189 3.776 3.960 0.009 0.000 0.249 71 G HA3 -0.189 3.776 3.960 0.009 0.000 0.249 71 G C 0.119 175.220 174.900 0.335 0.000 0.981 71 G CA 0.067 45.266 45.100 0.166 0.000 0.665 71 G HN 0.925 nan 8.290 nan 0.000 0.528 72 A N -1.120 121.834 122.820 0.222 0.000 2.279 72 A HA 0.859 5.184 4.320 0.009 0.000 0.303 72 A C 0.472 178.384 177.584 0.546 0.000 1.108 72 A CA 0.810 53.036 52.037 0.314 0.000 0.830 72 A CB 1.167 20.007 19.000 -0.265 0.000 1.106 72 A HN 0.964 nan 8.150 nan 0.000 0.493 73 H N 0.726 120.031 119.070 0.392 0.000 2.258 73 H HA 0.203 4.764 4.556 0.008 0.000 0.185 73 H C 0.188 175.718 175.328 0.337 0.000 0.986 73 H CA 0.563 56.756 56.048 0.242 0.000 1.166 73 H CB 0.161 29.860 29.762 -0.104 0.000 1.161 73 H HN 0.574 nan 8.280 nan 0.000 0.420 74 N N 1.610 120.364 118.700 0.090 0.000 2.402 74 N HA 0.005 4.750 4.740 0.009 0.000 0.252 74 N C 0.689 176.258 175.510 0.098 0.000 1.118 74 N CA -0.001 53.062 53.050 0.022 0.000 0.945 74 N CB 0.342 38.845 38.487 0.028 0.000 1.147 74 N HN 0.497 nan 8.380 nan 0.000 0.495 75 I N 3.380 123.879 120.570 -0.119 0.000 3.001 75 I HA -0.115 4.060 4.170 0.009 0.000 0.268 75 I C 1.796 177.837 176.117 -0.128 0.000 1.267 75 I CA 1.203 62.274 61.300 -0.382 0.000 1.472 75 I CB -0.238 36.962 38.000 -1.333 0.000 1.089 75 I HN 0.665 nan 8.210 nan 0.000 0.468 76 T N -3.060 111.453 114.554 -0.068 0.000 3.086 76 T HA 0.110 4.465 4.350 0.009 0.000 0.250 76 T C 0.797 175.500 174.700 0.005 0.000 1.074 76 T CA -0.235 61.846 62.100 -0.032 0.000 0.988 76 T CB -0.357 68.471 68.868 -0.068 0.000 0.988 76 T HN 0.437 nan 8.240 nan 0.000 0.530 77 E N 1.649 121.867 120.200 0.030 0.000 2.256 77 E HA 0.232 4.587 4.350 0.009 0.000 0.243 77 E C -0.611 175.787 176.600 -0.338 0.000 0.925 77 E CA -0.466 55.881 56.400 -0.089 0.000 0.748 77 E CB 0.713 30.383 29.700 -0.050 0.000 1.206 77 E HN 0.479 nan 8.360 nan 0.000 0.428 78 E N 3.971 123.777 120.200 -0.656 0.000 2.502 78 E HA -0.094 4.262 4.350 0.009 0.000 0.261 78 E C -0.494 175.489 176.600 -1.029 0.000 0.974 78 E CA 0.626 56.123 56.400 -1.504 0.000 0.936 78 E CB 0.542 29.705 29.700 -0.896 0.000 0.926 78 E HN 0.606 nan 8.360 nan 0.000 0.459 79 E N 2.888 122.289 120.200 -1.331 0.000 2.446 79 E HA 0.199 4.555 4.350 0.009 0.000 0.276 79 E C -0.493 175.884 176.600 -0.372 0.000 0.969 79 E CA -0.854 55.206 56.400 -0.566 0.000 0.800 79 E CB 0.812 30.366 29.700 -0.242 0.000 1.341 79 E HN 0.268 nan 8.360 nan 0.000 0.460 80 D N 0.599 120.906 120.400 -0.156 0.000 2.309 80 D HA -0.117 4.529 4.640 0.009 0.000 0.212 80 D C 1.696 178.002 176.300 0.010 0.000 0.968 80 D CA 1.945 55.907 54.000 -0.062 0.000 0.882 80 D CB -0.231 40.541 40.800 -0.047 0.000 0.918 80 D HN 0.649 nan 8.370 nan 0.000 0.503 81 T N -3.004 111.571 114.554 0.035 0.000 3.085 81 T HA -0.104 4.251 4.350 0.009 0.000 0.263 81 T C 0.722 175.555 174.700 0.222 0.000 1.127 81 T CA -0.220 61.910 62.100 0.051 0.000 1.103 81 T CB -0.257 68.537 68.868 -0.123 0.000 0.921 81 T HN -0.057 nan 8.240 nan 0.000 0.510 82 W N 2.775 124.074 121.300 -0.001 0.000 2.193 82 W HA 0.415 5.080 4.660 0.009 0.000 0.338 82 W C 0.353 176.880 176.519 0.012 0.000 1.310 82 W CA -1.006 56.350 57.345 0.018 0.000 1.243 82 W CB -0.170 29.299 29.460 0.016 0.000 1.165 82 W HN 0.273 nan 8.180 nan 0.000 0.566 83 Q N 2.551 122.457 119.800 0.176 0.000 2.294 83 Q HA 0.252 4.597 4.340 0.009 0.000 0.264 83 Q C -0.537 175.500 176.000 0.060 0.000 0.992 83 Q CA -0.784 55.083 55.803 0.106 0.000 0.747 83 Q CB 2.100 30.877 28.738 0.066 0.000 1.262 83 Q HN 0.255 nan 8.270 nan 0.000 0.452 84 K N 3.105 123.552 120.400 0.078 0.000 2.248 84 K HA 0.496 4.821 4.320 0.009 0.000 0.281 84 K C -0.825 175.789 176.600 0.024 0.000 1.054 84 K CA -0.226 56.086 56.287 0.041 0.000 0.903 84 K CB 0.905 33.453 32.500 0.080 0.000 1.077 84 K HN 0.389 nan 8.250 nan 0.000 0.474 85 L N 2.534 123.758 121.223 0.001 0.000 2.408 85 L HA 0.297 4.642 4.340 0.009 0.000 0.268 85 L C -0.141 176.715 176.870 -0.023 0.000 0.986 85 L CA -0.748 54.087 54.840 -0.009 0.000 0.820 85 L CB 2.194 44.244 42.059 -0.015 0.000 1.303 85 L HN 0.523 nan 8.230 nan 0.000 0.411 86 E N 1.358 121.542 120.200 -0.027 0.000 2.354 86 E HA 0.278 4.633 4.350 0.009 0.000 0.269 86 E C -0.947 175.617 176.600 -0.059 0.000 1.036 86 E CA -0.534 55.843 56.400 -0.039 0.000 0.876 86 E CB 1.734 31.413 29.700 -0.035 0.000 1.009 86 E HN 0.188 nan 8.360 nan 0.000 0.416 87 V N 4.589 124.463 119.914 -0.067 0.000 2.432 87 V HA 0.049 4.175 4.120 0.009 0.000 0.275 87 V C 1.201 177.244 176.094 -0.085 0.000 1.043 87 V CA 0.036 62.285 62.300 -0.085 0.000 0.925 87 V CB 0.802 32.578 31.823 -0.079 0.000 0.985 87 V HN 0.633 nan 8.190 nan 0.000 0.466 88 I N 1.556 122.068 120.570 -0.097 0.000 3.035 88 I HA 0.364 4.539 4.170 0.009 0.000 0.271 88 I C 0.802 176.851 176.117 -0.114 0.000 1.190 88 I CA 0.592 61.838 61.300 -0.090 0.000 1.472 88 I CB 0.153 38.107 38.000 -0.077 0.000 1.116 88 I HN 0.528 nan 8.210 nan 0.000 0.443 89 K N 1.488 121.805 120.400 -0.139 0.000 2.550 89 K HA 0.390 4.715 4.320 0.009 0.000 0.252 89 K C -1.366 175.087 176.600 -0.245 0.000 0.943 89 K CA -0.480 55.659 56.287 -0.247 0.000 0.806 89 K CB 1.933 34.219 32.500 -0.357 0.000 1.289 89 K HN 0.107 nan 8.250 nan 0.000 0.435 90 Q N 3.282 122.922 119.800 -0.266 0.000 2.303 90 Q HA 0.311 4.656 4.340 0.009 0.000 0.257 90 Q C -1.167 174.696 176.000 -0.228 0.000 0.941 90 Q CA -0.396 55.321 55.803 -0.143 0.000 0.931 90 Q CB 0.977 29.662 28.738 -0.088 0.000 1.215 90 Q HN 0.387 nan 8.270 nan 0.000 0.437 91 F N 2.126 122.141 119.950 0.108 0.000 2.329 91 F HA 0.310 4.842 4.527 0.009 0.000 0.362 91 F C 0.569 176.523 175.800 0.256 0.000 1.113 91 F CA -0.676 57.427 58.000 0.172 0.000 1.212 91 F CB 0.566 39.662 39.000 0.161 0.000 1.509 91 F HN 0.297 nan 8.300 nan 0.000 0.546 92 R N 1.858 122.519 120.500 0.269 0.000 2.438 92 R HA 0.073 4.418 4.340 0.009 0.000 0.287 92 R C 0.357 176.778 176.300 0.200 0.000 1.077 92 R CA -0.537 55.674 56.100 0.185 0.000 1.034 92 R CB 0.433 30.784 30.300 0.085 0.000 0.993 92 R HN 0.504 nan 8.270 nan 0.000 0.459 93 H N 6.172 125.188 119.070 -0.091 0.000 3.070 93 H HA -0.001 4.560 4.556 0.009 0.000 0.313 93 H C -1.599 173.657 175.328 -0.119 0.000 0.997 93 H CA -1.063 54.719 56.048 -0.444 0.000 1.438 93 H CB 1.389 30.711 29.762 -0.734 0.000 1.455 93 H HN 0.524 nan 8.280 nan 0.000 0.575 94 P HA -0.099 nan 4.420 nan 0.000 0.222 94 P C 0.356 177.721 177.300 0.107 0.000 1.147 94 P CA 1.235 64.315 63.100 -0.033 0.000 0.790 94 P CB 0.334 31.978 31.700 -0.094 0.000 0.780 95 K N -1.211 119.360 120.400 0.285 0.000 2.446 95 K HA 0.057 4.382 4.320 0.009 0.000 0.203 95 K C 0.320 177.124 176.600 0.340 0.000 1.027 95 K CA -0.653 55.775 56.287 0.235 0.000 1.166 95 K CB -0.250 32.283 32.500 0.055 0.000 0.869 95 K HN 0.091 nan 8.250 nan 0.000 0.504 96 Y N 2.553 122.974 120.300 0.201 0.000 2.620 96 Y HA -0.021 4.533 4.550 0.008 0.000 0.330 96 Y C -0.096 175.860 175.900 0.092 0.000 1.186 96 Y CA -0.329 57.854 58.100 0.137 0.000 1.467 96 Y CB 0.227 38.733 38.460 0.077 0.000 1.262 96 Y HN 0.001 nan 8.280 nan 0.000 0.550 97 N N 4.081 122.401 118.700 -0.633 0.000 2.442 97 N HA 0.074 4.819 4.740 0.009 0.000 0.274 97 N C 0.342 175.351 175.510 -0.834 0.000 1.002 97 N CA 0.244 52.949 53.050 -0.575 0.000 0.910 97 N CB 1.485 39.808 38.487 -0.274 0.000 1.244 97 N HN 0.844 nan 8.380 nan 0.000 0.492 98 T N -0.392 113.766 114.554 -0.660 0.000 3.098 98 T HA -0.090 4.265 4.350 0.009 0.000 0.266 98 T C 1.528 176.065 174.700 -0.272 0.000 1.145 98 T CA 1.034 62.882 62.100 -0.420 0.000 1.092 98 T CB 0.195 68.932 68.868 -0.218 0.000 0.908 98 T HN 0.343 nan 8.240 nan 0.000 0.526 99 S N 1.765 117.304 115.700 -0.268 0.000 2.438 99 S HA -0.043 4.432 4.470 0.009 0.000 0.220 99 S C 2.309 176.755 174.600 -0.256 0.000 1.045 99 S CA 1.025 59.096 58.200 -0.215 0.000 0.940 99 S CB -0.737 62.362 63.200 -0.168 0.000 0.863 99 S HN 0.727 nan 8.310 nan 0.000 0.539 100 T N 0.411 114.780 114.554 -0.307 0.000 3.023 100 T HA 0.203 4.558 4.350 0.009 0.000 0.266 100 T C 1.134 175.645 174.700 -0.314 0.000 1.093 100 T CA 0.955 62.818 62.100 -0.394 0.000 1.129 100 T CB -0.716 67.721 68.868 -0.719 0.000 0.899 100 T HN 0.573 nan 8.240 nan 0.000 0.491 101 L N -0.648 120.427 121.223 -0.247 0.000 4.759 101 L HA -0.191 4.154 4.340 0.009 0.000 0.419 101 L C 0.195 177.172 176.870 0.177 0.000 1.093 101 L CA 0.256 55.088 54.840 -0.014 0.000 1.037 101 L CB -2.849 39.150 42.059 -0.100 0.000 2.095 101 L HN 0.567 nan 8.230 nan 0.000 0.739 102 H N 0.997 120.003 119.070 -0.108 0.000 2.790 102 H HA 0.129 4.691 4.556 0.009 0.000 0.358 102 H C 0.707 175.902 175.328 -0.221 0.000 1.103 102 H CA -0.114 55.751 56.048 -0.306 0.000 1.426 102 H CB 0.270 29.682 29.762 -0.582 0.000 1.424 102 H HN 0.156 nan 8.280 nan 0.000 0.599 103 H N 0.502 119.620 119.070 0.080 0.000 2.819 103 H HA -0.178 4.383 4.556 0.008 0.000 0.323 103 H C -0.556 174.649 175.328 -0.205 0.000 1.243 103 H CA 0.373 56.272 56.048 -0.249 0.000 1.163 103 H CB -1.675 27.841 29.762 -0.410 0.000 1.493 103 H HN 0.639 nan 8.280 nan 0.000 0.434 104 D N 1.168 121.500 120.400 -0.114 0.000 2.563 104 D HA 0.481 5.126 4.640 0.009 0.000 0.222 104 D C 0.236 176.372 176.300 -0.273 0.000 1.145 104 D CA -0.151 53.735 54.000 -0.191 0.000 1.001 104 D CB -0.304 40.515 40.800 0.032 0.000 1.049 104 D HN 0.547 nan 8.370 nan 0.000 0.515 105 I N 1.686 122.055 120.570 -0.335 0.000 2.841 105 I HA 0.470 4.646 4.170 0.009 0.000 0.298 105 I C -1.939 174.127 176.117 -0.086 0.000 1.304 105 I CA -0.867 60.298 61.300 -0.224 0.000 1.019 105 I CB 1.880 39.669 38.000 -0.353 0.000 1.282 105 I HN 0.162 nan 8.210 nan 0.000 0.432 106 M N 7.384 127.029 119.600 0.075 0.000 2.365 106 M HA 0.481 4.966 4.480 0.009 0.000 0.288 106 M C -2.348 174.088 176.300 0.228 0.000 1.152 106 M CA -0.498 54.924 55.300 0.203 0.000 0.948 106 M CB 2.062 34.688 32.600 0.044 0.000 1.729 106 M HN 0.517 nan 8.290 nan 0.000 0.487 107 L N 4.821 126.245 121.223 0.335 0.000 2.325 107 L HA 0.639 4.984 4.340 0.009 0.000 0.278 107 L C -1.256 175.837 176.870 0.372 0.000 1.023 107 L CA -0.764 54.245 54.840 0.282 0.000 0.811 107 L CB 1.889 44.030 42.059 0.137 0.000 1.249 107 L HN 0.662 nan 8.230 nan 0.000 0.431 108 L N 3.823 125.217 121.223 0.284 0.000 2.316 108 L HA 0.450 4.795 4.340 0.009 0.000 0.280 108 L C -0.238 176.589 176.870 -0.073 0.000 1.006 108 L CA -0.534 54.386 54.840 0.132 0.000 0.836 108 L CB 1.561 43.634 42.059 0.023 0.000 1.221 108 L HN 0.510 nan 8.230 nan 0.000 0.418 109 K N 4.551 124.829 120.400 -0.204 0.000 2.258 109 K HA 0.508 4.833 4.320 0.009 0.000 0.284 109 K C -0.720 175.659 176.600 -0.370 0.000 1.051 109 K CA -0.505 55.341 56.287 -0.734 0.000 0.923 109 K CB 0.825 33.023 32.500 -0.503 0.000 1.046 109 K HN 0.542 nan 8.250 nan 0.000 0.474 110 L N 4.282 125.282 121.223 -0.372 0.000 2.399 110 L HA 0.199 4.544 4.340 0.009 0.000 0.266 110 L C 1.446 178.226 176.870 -0.150 0.000 1.114 110 L CA -0.504 54.221 54.840 -0.191 0.000 0.804 110 L CB 1.005 42.981 42.059 -0.139 0.000 1.146 110 L HN 0.736 nan 8.230 nan 0.000 0.451 111 K N 0.784 121.128 120.400 -0.095 0.000 2.057 111 K HA -0.124 4.202 4.320 0.009 0.000 0.207 111 K C 0.079 176.647 176.600 -0.053 0.000 1.049 111 K CA 1.309 57.557 56.287 -0.065 0.000 0.931 111 K CB 0.288 32.760 32.500 -0.046 0.000 0.714 111 K HN 0.724 nan 8.250 nan 0.000 0.440 112 E N -1.099 119.072 120.200 -0.048 0.000 2.416 112 E HA 0.288 4.643 4.350 0.009 0.000 0.273 112 E C -1.273 175.308 176.600 -0.032 0.000 0.935 112 E CA -1.135 55.245 56.400 -0.032 0.000 0.784 112 E CB 1.262 30.952 29.700 -0.016 0.000 1.301 112 E HN -0.184 nan 8.360 nan 0.000 0.454 113 K N 0.730 121.120 120.400 -0.017 0.000 2.350 113 K HA 0.350 4.675 4.320 0.009 0.000 0.279 113 K C 0.016 176.618 176.600 0.004 0.000 1.027 113 K CA -0.200 56.084 56.287 -0.005 0.000 0.969 113 K CB 0.875 33.380 32.500 0.007 0.000 0.954 113 K HN 0.579 nan 8.250 nan 0.000 0.474 114 A N 2.335 125.162 122.820 0.011 0.000 2.466 114 A HA 0.071 4.396 4.320 0.009 0.000 0.238 114 A C -0.135 177.463 177.584 0.024 0.000 1.074 114 A CA -0.053 51.997 52.037 0.021 0.000 0.774 114 A CB 0.278 19.297 19.000 0.032 0.000 1.015 114 A HN 0.629 nan 8.150 nan 0.000 0.498 115 S N 1.062 116.777 115.700 0.026 0.000 2.475 115 S HA 0.405 4.880 4.470 0.009 0.000 0.281 115 S C -0.050 174.566 174.600 0.028 0.000 1.198 115 S CA -0.399 57.816 58.200 0.024 0.000 1.063 115 S CB 0.413 63.626 63.200 0.021 0.000 0.972 115 S HN 0.493 nan 8.310 nan 0.000 0.486 116 L N 4.348 125.588 121.223 0.027 0.000 2.418 116 L HA 0.324 4.669 4.340 0.009 0.000 0.274 116 L C 0.933 177.817 176.870 0.024 0.000 1.135 116 L CA -0.112 54.747 54.840 0.031 0.000 0.870 116 L CB 0.003 42.081 42.059 0.031 0.000 1.154 116 L HN 0.738 nan 8.230 nan 0.000 0.462 117 T N -0.685 113.883 114.554 0.023 0.000 2.838 117 T HA 0.282 4.637 4.350 0.009 0.000 0.292 117 T C 0.511 175.217 174.700 0.010 0.000 1.113 117 T CA -0.883 61.224 62.100 0.011 0.000 1.008 117 T CB 1.377 70.245 68.868 0.000 0.000 1.259 117 T HN 0.298 nan 8.240 nan 0.000 0.520 118 L N 1.126 122.348 121.223 -0.002 0.000 2.081 118 L HA 0.152 4.497 4.340 0.009 0.000 0.212 118 L C 2.540 179.410 176.870 0.000 0.000 1.080 118 L CA 2.662 57.503 54.840 0.002 0.000 0.754 118 L CB -1.251 40.805 42.059 -0.005 0.000 0.893 118 L HN 0.938 nan 8.230 nan 0.000 0.433 119 A N -2.008 120.786 122.820 -0.044 0.000 2.178 119 A HA 0.304 4.629 4.320 0.009 0.000 0.211 119 A C 0.616 178.213 177.584 0.021 0.000 1.157 119 A CA 0.437 52.436 52.037 -0.063 0.000 0.780 119 A CB -0.069 18.745 19.000 -0.309 0.000 0.828 119 A HN 0.138 nan 8.150 nan 0.000 0.476 120 V N -0.214 119.718 119.914 0.029 0.000 2.482 120 V HA 0.673 4.798 4.120 0.009 0.000 0.295 120 V C 0.211 176.345 176.094 0.067 0.000 1.026 120 V CA 0.069 62.403 62.300 0.058 0.000 0.856 120 V CB 1.209 33.063 31.823 0.053 0.000 1.001 120 V HN 0.457 nan 8.190 nan 0.000 0.424 121 G N 2.363 111.221 108.800 0.097 0.000 2.695 121 G HA2 0.748 4.713 3.960 0.009 0.000 0.290 121 G HA3 0.748 4.713 3.960 0.009 0.000 0.290 121 G C -0.495 174.496 174.900 0.152 0.000 1.410 121 G CA -0.159 45.006 45.100 0.109 0.000 0.844 121 G HN 0.697 nan 8.290 nan 0.000 0.478 122 T N -2.180 112.447 114.554 0.121 0.000 2.927 122 T HA 0.627 4.982 4.350 0.009 0.000 0.281 122 T C -0.497 174.255 174.700 0.086 0.000 0.998 122 T CA -0.608 61.558 62.100 0.110 0.000 1.019 122 T CB 1.803 70.703 68.868 0.054 0.000 1.061 122 T HN 0.791 nan 8.240 nan 0.000 0.518 123 L N 2.435 123.653 121.223 -0.009 0.000 2.457 123 L HA 0.473 4.818 4.340 0.009 0.000 0.252 123 L C -2.651 174.070 176.870 -0.249 0.000 1.132 123 L CA -1.989 52.739 54.840 -0.187 0.000 0.938 123 L CB 0.866 42.615 42.059 -0.517 0.000 1.246 123 L HN 0.484 nan 8.230 nan 0.000 0.476 124 P HA 0.215 nan 4.420 nan 0.000 0.274 124 P C -0.675 176.522 177.300 -0.172 0.000 1.231 124 P CA 0.022 63.035 63.100 -0.145 0.000 0.790 124 P CB 0.479 32.162 31.700 -0.029 0.000 0.951 125 F N 1.657 121.608 119.950 0.002 0.000 2.418 125 F HA 0.286 4.817 4.527 0.008 0.000 0.341 125 F C -1.210 174.604 175.800 0.024 0.000 1.120 125 F CA -1.390 56.613 58.000 0.005 0.000 1.232 125 F CB -0.448 38.539 39.000 -0.021 0.000 1.175 125 F HN 0.214 nan 8.300 nan 0.000 0.569 126 P HA 0.132 nan 4.420 nan 0.000 0.272 126 P C 0.144 177.566 177.300 0.204 0.000 1.223 126 P CA -0.131 63.071 63.100 0.171 0.000 0.784 126 P CB 0.826 32.616 31.700 0.150 0.000 0.923 127 S N -0.408 115.381 115.700 0.148 0.000 2.370 127 S HA -0.103 4.372 4.470 0.009 0.000 0.226 127 S C 1.191 175.905 174.600 0.189 0.000 1.033 127 S CA 1.670 59.956 58.200 0.142 0.000 1.011 127 S CB -0.622 62.625 63.200 0.079 0.000 0.852 127 S HN 0.794 nan 8.310 nan 0.000 0.457 128 Q N 0.373 120.259 119.800 0.145 0.000 2.309 128 Q HA 0.705 5.051 4.340 0.009 0.000 0.264 128 Q C -0.512 175.579 176.000 0.151 0.000 1.008 128 Q CA -1.047 54.785 55.803 0.048 0.000 0.853 128 Q CB 0.571 29.292 28.738 -0.029 0.000 1.314 128 Q HN 0.482 nan 8.270 nan 0.000 0.448 129 F N -1.018 118.941 119.950 0.016 0.000 2.754 129 F HA 0.884 5.416 4.527 0.008 0.000 0.320 129 F C -0.652 175.163 175.800 0.025 0.000 1.156 129 F CA -1.381 56.631 58.000 0.019 0.000 0.950 129 F CB 1.562 40.561 39.000 -0.001 0.000 1.388 129 F HN 0.530 nan 8.300 nan 0.000 0.485 130 N N -0.284 118.565 118.700 0.247 0.000 2.610 130 N HA 0.295 5.040 4.740 0.009 0.000 0.264 130 N C -2.093 173.579 175.510 0.269 0.000 1.348 130 N CA -0.568 52.578 53.050 0.159 0.000 0.819 130 N CB 2.373 40.919 38.487 0.098 0.000 1.521 130 N HN 0.739 nan 8.380 nan 0.000 0.497 131 F N 1.537 121.549 119.950 0.103 0.000 2.504 131 F HA 0.198 4.727 4.527 0.004 0.000 0.369 131 F C -0.026 175.810 175.800 0.059 0.000 1.082 131 F CA -0.296 57.752 58.000 0.079 0.000 1.216 131 F CB 0.501 39.529 39.000 0.046 0.000 1.108 131 F HN 0.077 nan 8.300 nan 0.000 0.554 132 V N 9.018 128.760 119.914 -0.285 0.000 2.368 132 V HA 0.259 4.384 4.120 0.009 0.000 0.266 132 V C -1.720 174.320 176.094 -0.090 0.000 1.045 132 V CA -1.375 60.850 62.300 -0.125 0.000 0.899 132 V CB 0.419 32.156 31.823 -0.144 0.000 1.006 132 V HN 0.649 nan 8.190 nan 0.000 0.470 133 P HA 0.417 nan 4.420 nan 0.000 0.278 133 P C -2.799 174.590 177.300 0.149 0.000 1.266 133 P CA -2.008 61.237 63.100 0.242 0.000 0.807 133 P CB 0.416 32.258 31.700 0.238 0.000 1.094 134 P HA 0.160 nan 4.420 nan 0.000 0.268 134 P C 0.943 178.288 177.300 0.074 0.000 1.208 134 P CA 1.008 64.181 63.100 0.122 0.000 0.777 134 P CB -0.066 31.711 31.700 0.130 0.000 0.875 135 G N 0.829 109.656 108.800 0.045 0.000 2.612 135 G HA2 -0.150 3.816 3.960 0.009 0.000 0.200 135 G HA3 -0.150 3.816 3.960 0.009 0.000 0.200 135 G C 0.037 174.946 174.900 0.015 0.000 1.053 135 G CA -0.484 44.634 45.100 0.030 0.000 0.707 135 G HN 0.712 nan 8.290 nan 0.000 0.497 136 R N 0.628 121.135 120.500 0.011 0.000 2.615 136 R HA 0.702 5.047 4.340 0.009 0.000 0.270 136 R C -0.049 176.241 176.300 -0.016 0.000 1.081 136 R CA -0.416 55.684 56.100 -0.001 0.000 1.154 136 R CB 0.559 30.858 30.300 -0.001 0.000 1.063 136 R HN 0.320 nan 8.270 nan 0.000 0.519 137 M N 0.824 120.415 119.600 -0.016 0.000 2.233 137 M HA 0.265 4.750 4.480 0.009 0.000 0.355 137 M C -1.198 175.082 176.300 -0.035 0.000 1.191 137 M CA -0.081 55.205 55.300 -0.024 0.000 1.101 137 M CB 0.834 33.426 32.600 -0.012 0.000 1.592 137 M HN 0.742 nan 8.290 nan 0.000 0.461 138 c N 1.866 120.434 118.600 -0.053 0.000 3.028 138 c HA 0.987 5.562 4.570 0.009 0.000 0.338 138 c C -0.573 173.490 174.090 -0.046 0.000 1.366 138 c CA -0.888 55.403 56.329 -0.064 0.000 1.610 138 c CB 2.231 44.673 42.510 -0.114 0.000 2.063 138 c HN 0.821 nan 8.230 nan 0.000 0.463 139 R N -0.368 120.111 120.500 -0.035 0.000 2.744 139 R HA 0.934 5.279 4.340 0.009 0.000 0.279 139 R C -1.483 174.828 176.300 0.019 0.000 0.977 139 R CA -0.652 55.450 56.100 0.002 0.000 0.906 139 R CB 0.748 31.055 30.300 0.012 0.000 1.197 139 R HN 1.136 nan 8.270 nan 0.000 0.463 140 V N 0.084 120.044 119.914 0.075 0.000 2.686 140 V HA 0.903 5.028 4.120 0.009 0.000 0.306 140 V C -0.694 175.499 176.094 0.166 0.000 1.065 140 V CA -0.191 62.174 62.300 0.108 0.000 0.894 140 V CB 1.835 33.748 31.823 0.150 0.000 1.004 140 V HN 1.483 nan 8.190 nan 0.000 0.424 141 A N 4.382 127.263 122.820 0.101 0.000 2.337 141 A HA 1.068 5.394 4.320 0.009 0.000 0.329 141 A C 0.194 177.784 177.584 0.010 0.000 1.146 141 A CA 0.150 52.228 52.037 0.068 0.000 0.800 141 A CB 1.674 20.640 19.000 -0.058 0.000 1.220 141 A HN 2.090 nan 8.150 nan 0.000 0.472 142 G N -0.485 108.334 108.800 0.031 0.000 2.428 142 G HA2 0.405 4.370 3.960 0.009 0.000 0.304 142 G HA3 0.405 4.370 3.960 0.009 0.000 0.304 142 G C -0.710 174.152 174.900 -0.064 0.000 1.303 142 G CA -0.423 44.606 45.100 -0.118 0.000 0.825 142 G HN 0.666 nan 8.290 nan 0.000 0.484 143 W N 0.276 121.734 121.300 0.263 0.000 3.005 143 W HA 0.383 5.049 4.660 0.010 0.000 0.374 143 W C 1.455 178.123 176.519 0.249 0.000 1.076 143 W CA 0.458 57.937 57.345 0.223 0.000 1.794 143 W CB 0.765 30.323 29.460 0.164 0.000 1.113 143 W HN 1.646 nan 8.180 nan 0.000 0.584 144 G N 1.754 110.790 108.800 0.393 0.000 2.141 144 G HA2 -0.311 3.654 3.960 0.009 0.000 0.242 144 G HA3 -0.311 3.654 3.960 0.009 0.000 0.242 144 G C 0.229 175.232 174.900 0.172 0.000 0.982 144 G CA -0.410 44.829 45.100 0.231 0.000 0.662 144 G HN 0.039 nan 8.290 nan 0.000 0.527 145 R N 1.090 121.722 120.500 0.220 0.000 2.893 145 R HA 0.618 4.963 4.340 0.009 0.000 0.243 145 R C 0.371 176.746 176.300 0.125 0.000 1.481 145 R CA 0.864 57.078 56.100 0.191 0.000 1.250 145 R CB 0.309 30.748 30.300 0.231 0.000 1.213 145 R HN 0.279 nan 8.270 nan 0.000 0.609 146 T N -0.482 114.128 114.554 0.094 0.000 2.840 146 T HA 0.570 4.926 4.350 0.009 0.000 0.317 146 T C -0.075 174.658 174.700 0.055 0.000 1.401 146 T CA 0.218 62.361 62.100 0.072 0.000 1.028 146 T CB 0.971 69.843 68.868 0.007 0.000 1.317 146 T HN 0.650 nan 8.240 nan 0.000 0.495 147 G N 0.877 109.699 108.800 0.037 0.000 2.601 147 G HA2 -0.203 3.762 3.960 0.009 0.000 0.261 147 G HA3 -0.203 3.762 3.960 0.009 0.000 0.261 147 G C 0.849 175.775 174.900 0.044 0.000 1.289 147 G CA 0.832 45.947 45.100 0.025 0.000 0.920 147 G HN 1.823 nan 8.290 nan 0.000 0.571 148 V N -2.739 117.202 119.914 0.044 0.000 3.643 148 V HA 0.726 4.851 4.120 0.009 0.000 0.280 148 V C 1.844 177.971 176.094 0.056 0.000 1.351 148 V CA 1.484 63.813 62.300 0.048 0.000 1.073 148 V CB -0.613 31.233 31.823 0.038 0.000 0.863 148 V HN 2.167 nan 8.190 nan 0.000 0.436 149 L N 1.062 122.321 121.223 0.060 0.000 2.326 149 L HA 0.705 5.050 4.340 0.009 0.000 0.278 149 L C 0.467 177.382 176.870 0.075 0.000 1.092 149 L CA -0.711 54.167 54.840 0.065 0.000 0.810 149 L CB 0.427 42.526 42.059 0.067 0.000 1.153 149 L HN 0.567 nan 8.230 nan 0.000 0.439 150 K N 4.290 124.733 120.400 0.071 0.000 2.416 150 K HA 0.423 4.748 4.320 0.009 0.000 0.283 150 K C -2.137 174.516 176.600 0.089 0.000 1.037 150 K CA -0.843 55.490 56.287 0.076 0.000 0.995 150 K CB 0.204 32.741 32.500 0.062 0.000 0.938 150 K HN 0.700 nan 8.250 nan 0.000 0.475 151 P HA 0.184 nan 4.420 nan 0.000 0.269 151 P C 0.349 177.707 177.300 0.098 0.000 1.209 151 P CA 0.058 63.235 63.100 0.129 0.000 0.776 151 P CB 1.311 33.102 31.700 0.153 0.000 0.876 152 G N -0.071 108.785 108.800 0.093 0.000 1.929 152 G HA2 0.036 4.001 3.960 0.009 0.000 0.219 152 G HA3 0.036 4.001 3.960 0.009 0.000 0.219 152 G C -0.170 174.780 174.900 0.084 0.000 2.200 152 G CA 0.319 45.492 45.100 0.122 0.000 1.552 152 G HN 0.950 nan 8.290 nan 0.000 0.498 153 S N -0.555 115.205 115.700 0.099 0.000 2.595 153 S HA 0.556 5.031 4.470 0.009 0.000 0.270 153 S C -1.492 173.163 174.600 0.093 0.000 1.145 153 S CA 0.577 58.812 58.200 0.059 0.000 0.825 153 S CB 1.486 64.692 63.200 0.011 0.000 1.107 153 S HN 0.393 nan 8.310 nan 0.000 0.461 154 D N 1.581 122.014 120.400 0.054 0.000 2.395 154 D HA 0.179 4.824 4.640 0.009 0.000 0.213 154 D C 0.394 176.761 176.300 0.112 0.000 1.110 154 D CA 0.372 54.408 54.000 0.060 0.000 0.835 154 D CB 0.754 41.537 40.800 -0.029 0.000 0.965 154 D HN 0.673 nan 8.370 nan 0.000 0.505 155 T N -1.284 113.295 114.554 0.043 0.000 2.918 155 T HA 0.453 4.808 4.350 0.009 0.000 0.286 155 T C 0.002 174.593 174.700 -0.182 0.000 1.026 155 T CA -0.930 61.086 62.100 -0.140 0.000 1.031 155 T CB 2.340 70.985 68.868 -0.372 0.000 1.046 155 T HN -0.149 nan 8.240 nan 0.000 0.479 156 L N 2.372 123.358 121.223 -0.394 0.000 2.534 156 L HA 0.270 4.615 4.340 0.009 0.000 0.271 156 L C -0.008 176.705 176.870 -0.262 0.000 1.178 156 L CA 0.908 55.423 54.840 -0.542 0.000 0.907 156 L CB -0.261 41.528 42.059 -0.451 0.000 1.164 156 L HN 0.738 nan 8.230 nan 0.000 0.482 157 Q N 3.977 123.609 119.800 -0.279 0.000 2.458 157 Q HA 0.571 4.916 4.340 0.009 0.000 0.282 157 Q C -1.282 174.580 176.000 -0.230 0.000 1.106 157 Q CA -0.871 54.755 55.803 -0.294 0.000 0.814 157 Q CB 2.622 31.053 28.738 -0.511 0.000 1.425 157 Q HN 0.635 nan 8.270 nan 0.000 0.437 158 E N 0.760 120.841 120.200 -0.198 0.000 2.293 158 E HA 0.569 4.925 4.350 0.009 0.000 0.270 158 E C -1.606 174.985 176.600 -0.014 0.000 0.879 158 E CA -0.818 55.569 56.400 -0.021 0.000 0.756 158 E CB 2.202 31.892 29.700 -0.017 0.000 1.208 158 E HN 0.440 nan 8.360 nan 0.000 0.428 159 V N 0.014 120.019 119.914 0.152 0.000 2.962 159 V HA 0.632 4.758 4.120 0.009 0.000 0.313 159 V C -0.919 175.233 176.094 0.097 0.000 1.099 159 V CA -1.059 61.319 62.300 0.130 0.000 0.971 159 V CB 1.749 33.729 31.823 0.262 0.000 1.028 159 V HN 0.595 nan 8.190 nan 0.000 0.430 160 K N 2.972 123.405 120.400 0.055 0.000 2.201 160 K HA 0.799 5.124 4.320 0.009 0.000 0.278 160 K C -1.209 175.405 176.600 0.024 0.000 1.027 160 K CA -0.316 55.987 56.287 0.027 0.000 0.909 160 K CB 1.470 33.978 32.500 0.013 0.000 1.062 160 K HN 0.644 nan 8.250 nan 0.000 0.465 161 L N 2.202 123.420 121.223 -0.008 0.000 2.422 161 L HA 0.509 4.854 4.340 0.009 0.000 0.264 161 L C -0.491 176.346 176.870 -0.055 0.000 0.984 161 L CA -1.028 53.796 54.840 -0.027 0.000 0.819 161 L CB 2.243 44.270 42.059 -0.053 0.000 1.330 161 L HN 0.498 nan 8.230 nan 0.000 0.410 162 R N 1.940 122.417 120.500 -0.039 0.000 2.349 162 R HA 0.540 4.886 4.340 0.009 0.000 0.299 162 R C -0.960 175.309 176.300 -0.052 0.000 1.027 162 R CA -0.500 55.578 56.100 -0.036 0.000 0.958 162 R CB 0.807 31.100 30.300 -0.012 0.000 1.047 162 R HN 0.554 nan 8.270 nan 0.000 0.468 163 L N 5.752 126.945 121.223 -0.050 0.000 2.361 163 L HA 0.179 4.524 4.340 0.009 0.000 0.278 163 L C 0.024 176.900 176.870 0.010 0.000 1.113 163 L CA -0.112 54.707 54.840 -0.036 0.000 0.849 163 L CB 0.813 42.854 42.059 -0.030 0.000 1.155 163 L HN 0.546 nan 8.230 nan 0.000 0.452 164 M N 1.683 121.299 119.600 0.027 0.000 2.573 164 M HA 0.245 4.730 4.480 0.009 0.000 0.309 164 M C -0.232 176.112 176.300 0.074 0.000 1.202 164 M CA -0.810 54.514 55.300 0.039 0.000 0.975 164 M CB 0.922 33.536 32.600 0.024 0.000 1.600 164 M HN 0.390 nan 8.290 nan 0.000 0.479 165 D N 2.729 123.160 120.400 0.052 0.000 2.488 165 D HA 0.062 4.707 4.640 0.009 0.000 0.238 165 D C -1.342 174.987 176.300 0.050 0.000 1.138 165 D CA -0.777 53.251 54.000 0.047 0.000 0.873 165 D CB 1.012 41.819 40.800 0.013 0.000 1.183 165 D HN 0.271 nan 8.370 nan 0.000 0.458 166 P HA -0.220 nan 4.420 nan 0.000 0.221 166 P C 1.125 178.431 177.300 0.010 0.000 1.145 166 P CA 0.673 63.871 63.100 0.163 0.000 0.795 166 P CB 0.110 31.986 31.700 0.294 0.000 0.775 167 Q N 0.226 120.029 119.800 0.005 0.000 2.226 167 Q HA -0.072 4.273 4.340 0.009 0.000 0.204 167 Q C 2.243 178.233 176.000 -0.016 0.000 0.975 167 Q CA 1.333 57.137 55.803 0.001 0.000 0.866 167 Q CB -1.420 27.319 28.738 0.001 0.000 0.915 167 Q HN 0.403 nan 8.270 nan 0.000 0.440 168 A N -1.187 121.617 122.820 -0.027 0.000 2.121 168 A HA -0.046 4.279 4.320 0.009 0.000 0.218 168 A C 1.971 179.572 177.584 0.029 0.000 1.154 168 A CA 1.211 53.245 52.037 -0.005 0.000 0.679 168 A CB -0.623 18.378 19.000 0.002 0.000 0.795 168 A HN 0.666 nan 8.150 nan 0.000 0.458 169 c N 0.225 118.726 118.600 -0.165 0.000 2.668 169 c HA 0.196 4.771 4.570 0.009 0.000 0.301 169 c C 2.517 176.465 174.090 -0.237 0.000 1.351 169 c CA 0.079 56.224 56.329 -0.307 0.000 1.757 169 c CB -1.548 40.334 42.510 -1.047 0.000 2.179 169 c HN 0.781 nan 8.230 nan 0.000 0.586 170 S N 1.355 117.045 115.700 -0.017 0.000 2.442 170 S HA -0.216 4.259 4.470 0.009 0.000 0.236 170 S C 1.688 176.319 174.600 0.051 0.000 1.007 170 S CA 1.566 59.795 58.200 0.048 0.000 0.965 170 S CB -0.640 62.596 63.200 0.060 0.000 0.773 170 S HN 0.866 nan 8.310 nan 0.000 0.504 171 H N -0.022 118.951 119.070 -0.161 0.000 2.546 171 H HA 0.188 4.749 4.556 0.008 0.000 0.277 171 H C -0.383 174.813 175.328 -0.220 0.000 1.004 171 H CA -0.182 55.729 56.048 -0.228 0.000 1.231 171 H CB -0.834 28.721 29.762 -0.344 0.000 1.382 171 H HN 0.464 nan 8.280 nan 0.000 0.580 172 F N 2.332 122.122 119.950 -0.265 0.000 2.413 172 F HA 0.346 4.877 4.527 0.007 0.000 0.359 172 F C 1.653 177.509 175.800 0.093 0.000 1.122 172 F CA -0.664 57.305 58.000 -0.051 0.000 1.160 172 F CB 0.792 39.806 39.000 0.022 0.000 1.146 172 F HN -0.125 nan 8.300 nan 0.000 0.514 173 R N 1.218 121.857 120.500 0.232 0.000 2.159 173 R HA -0.222 4.123 4.340 0.009 0.000 0.249 173 R C 0.658 177.061 176.300 0.171 0.000 1.136 173 R CA 2.150 58.340 56.100 0.150 0.000 0.951 173 R CB -0.114 30.236 30.300 0.083 0.000 0.876 173 R HN 0.611 nan 8.270 nan 0.000 0.440 174 D N -0.737 119.779 120.400 0.194 0.000 2.363 174 D HA 0.013 4.658 4.640 0.009 0.000 0.214 174 D C -0.053 176.469 176.300 0.371 0.000 1.093 174 D CA -0.192 53.917 54.000 0.182 0.000 0.837 174 D CB -0.039 40.724 40.800 -0.062 0.000 0.948 174 D HN 0.021 nan 8.370 nan 0.000 0.507 175 F N 2.512 122.610 119.950 0.246 0.000 2.635 175 F HA -0.076 4.455 4.527 0.007 0.000 0.379 175 F C 0.480 176.376 175.800 0.160 0.000 1.094 175 F CA 0.514 58.643 58.000 0.216 0.000 1.300 175 F CB 0.537 39.654 39.000 0.194 0.000 1.035 175 F HN -0.241 nan 8.300 nan 0.000 0.581 176 D N 4.553 124.619 120.400 -0.557 0.000 2.575 176 D HA 0.097 4.742 4.640 0.009 0.000 0.250 176 D C 0.547 176.524 176.300 -0.539 0.000 1.279 176 D CA -0.410 53.364 54.000 -0.376 0.000 0.925 176 D CB 0.579 41.153 40.800 -0.375 0.000 1.261 176 D HN 0.726 nan 8.370 nan 0.000 0.567 177 H N 3.768 122.671 119.070 -0.277 0.000 2.431 177 H HA -0.116 4.444 4.556 0.007 0.000 0.297 177 H C 0.883 176.197 175.328 -0.023 0.000 1.115 177 H CA 2.531 58.538 56.048 -0.068 0.000 1.277 177 H CB 0.262 30.115 29.762 0.152 0.000 1.372 177 H HN 0.454 nan 8.280 nan 0.000 0.516 178 N N -0.897 117.751 118.700 -0.087 0.000 2.309 178 N HA -0.047 4.698 4.740 0.009 0.000 0.182 178 N C 1.253 176.580 175.510 -0.304 0.000 1.018 178 N CA 1.140 54.127 53.050 -0.105 0.000 0.876 178 N CB 0.175 38.576 38.487 -0.144 0.000 0.972 178 N HN 0.349 nan 8.380 nan 0.000 0.434 179 L N -0.741 120.223 121.223 -0.430 0.000 2.575 179 L HA 0.222 4.568 4.340 0.009 0.000 0.228 179 L C 0.029 176.734 176.870 -0.276 0.000 1.075 179 L CA 0.319 54.891 54.840 -0.447 0.000 0.867 179 L CB 0.307 42.022 42.059 -0.574 0.000 1.097 179 L HN 0.076 nan 8.230 nan 0.000 0.485 180 Q N 0.195 119.759 119.800 -0.392 0.000 2.389 180 Q HA 0.587 4.932 4.340 0.009 0.000 0.277 180 Q C -1.280 174.613 176.000 -0.179 0.000 1.082 180 Q CA -0.492 55.119 55.803 -0.320 0.000 0.810 180 Q CB 3.275 31.668 28.738 -0.575 0.000 1.374 180 Q HN 0.049 nan 8.270 nan 0.000 0.422 181 L N 0.514 121.757 121.223 0.033 0.000 2.325 181 L HA 0.535 4.881 4.340 0.009 0.000 0.279 181 L C -0.623 176.442 176.870 0.325 0.000 1.054 181 L CA -0.903 54.012 54.840 0.126 0.000 0.804 181 L CB 1.411 43.471 42.059 0.002 0.000 1.200 181 L HN 0.615 nan 8.230 nan 0.000 0.436 182 c N 3.935 122.721 118.600 0.311 0.000 2.281 182 c HA 0.712 5.287 4.570 0.009 0.000 0.325 182 c C -0.156 173.960 174.090 0.045 0.000 1.282 182 c CA -0.330 56.086 56.329 0.145 0.000 1.640 182 c CB 0.192 42.709 42.510 0.012 0.000 2.288 182 c HN 0.541 nan 8.230 nan 0.000 0.507 183 V N 5.655 125.582 119.914 0.021 0.000 2.577 183 V HA 0.913 5.038 4.120 0.009 0.000 0.303 183 V C 0.327 176.420 176.094 -0.000 0.000 1.042 183 V CA 0.479 62.733 62.300 -0.076 0.000 0.872 183 V CB 1.124 32.731 31.823 -0.361 0.000 0.998 183 V HN 1.457 nan 8.190 nan 0.000 0.423 184 G N 3.393 112.184 108.800 -0.015 0.000 3.355 184 G HA2 -0.143 3.822 3.960 0.009 0.000 0.686 184 G HA3 -0.143 3.822 3.960 0.009 0.000 0.686 184 G C -0.858 174.061 174.900 0.032 0.000 1.097 184 G CA -0.769 44.344 45.100 0.021 0.000 0.881 184 G HN 0.780 nan 8.290 nan 0.000 0.550 185 N N 3.139 121.853 118.700 0.023 0.000 2.411 185 N HA 0.435 5.180 4.740 0.009 0.000 0.259 185 N C -0.624 174.901 175.510 0.024 0.000 1.103 185 N CA -2.087 50.975 53.050 0.020 0.000 0.954 185 N CB 1.574 40.069 38.487 0.013 0.000 1.085 185 N HN 0.157 nan 8.380 nan 0.000 0.485 186 P HA -0.106 nan 4.420 nan 0.000 0.218 186 P C 0.729 178.034 177.300 0.010 0.000 1.148 186 P CA 1.473 64.582 63.100 0.016 0.000 0.822 186 P CB 0.230 31.927 31.700 -0.005 0.000 0.784 187 R N -0.333 120.170 120.500 0.004 0.000 2.391 187 R HA 0.253 4.598 4.340 0.009 0.000 0.249 187 R C 1.689 177.994 176.300 0.007 0.000 0.957 187 R CA 0.686 56.787 56.100 0.002 0.000 1.093 187 R CB -1.246 29.052 30.300 -0.003 0.000 1.156 187 R HN 0.149 nan 8.270 nan 0.000 0.526 188 K N -1.822 118.586 120.400 0.013 0.000 2.590 188 K HA 0.174 4.499 4.320 0.009 0.000 0.218 188 K C 0.346 176.958 176.600 0.021 0.000 1.536 188 K CA 0.889 57.185 56.287 0.014 0.000 1.013 188 K CB 0.727 33.234 32.500 0.012 0.000 1.265 188 K HN 0.513 nan 8.250 nan 0.000 0.603 193 F N 3.252 123.237 119.950 0.059 0.000 2.578 193 F HA 0.395 4.927 4.527 0.008 0.000 0.381 193 F C 1.213 177.062 175.800 0.082 0.000 1.069 193 F CA 1.413 59.451 58.000 0.063 0.000 1.231 193 F CB 0.766 39.792 39.000 0.044 0.000 1.086 193 F HN 0.277 nan 8.300 nan 0.000 0.564 194 K N 4.668 124.707 120.400 -0.600 0.000 2.761 194 K HA 0.515 4.840 4.320 0.009 0.000 0.196 194 K C 0.383 176.647 176.600 -0.560 0.000 1.134 194 K CA -0.067 56.022 56.287 -0.331 0.000 1.082 194 K CB 0.024 32.524 32.500 0.000 0.000 0.768 194 K HN 0.970 nan 8.250 nan 0.000 0.475 195 G N 1.350 109.291 108.800 -1.433 0.000 2.632 195 G HA2 -0.209 3.756 3.960 0.009 0.000 0.224 195 G HA3 -0.209 3.756 3.960 0.009 0.000 0.224 195 G C -1.476 173.220 174.900 -0.339 0.000 1.341 195 G CA -0.221 44.450 45.100 -0.715 0.000 0.880 195 G HN 0.350 nan 8.290 nan 0.000 0.566 196 D N 0.309 120.670 120.400 -0.066 0.000 2.229 196 D HA 0.514 5.159 4.640 0.009 0.000 0.249 196 D C 0.589 176.892 176.300 0.004 0.000 1.027 196 D CA -0.074 53.951 54.000 0.041 0.000 0.923 196 D CB 1.378 42.293 40.800 0.191 0.000 1.174 196 D HN 0.475 nan 8.370 nan 0.000 0.443 197 S N -0.137 115.587 115.700 0.040 0.000 2.593 197 S HA 0.272 4.747 4.470 0.009 0.000 0.300 197 S C 1.452 176.044 174.600 -0.014 0.000 1.267 197 S CA 0.759 58.997 58.200 0.063 0.000 1.065 197 S CB 0.507 63.846 63.200 0.231 0.000 0.807 197 S HN 0.787 nan 8.310 nan 0.000 0.499 198 G N 2.439 111.216 108.800 -0.038 0.000 2.225 198 G HA2 -0.204 3.761 3.960 0.009 0.000 0.254 198 G HA3 -0.204 3.761 3.960 0.009 0.000 0.254 198 G C 0.428 175.421 174.900 0.156 0.000 0.988 198 G CA -0.063 45.044 45.100 0.012 0.000 0.625 198 G HN 1.160 nan 8.290 nan 0.000 0.527 199 G N 0.976 109.849 108.800 0.121 0.000 2.544 199 G HA2 0.545 4.510 3.960 0.009 0.000 0.242 199 G HA3 0.545 4.510 3.960 0.009 0.000 0.242 199 G C -1.930 173.025 174.900 0.092 0.000 1.247 199 G CA -0.146 45.046 45.100 0.153 0.000 0.840 199 G HN 0.339 nan 8.290 nan 0.000 0.578 200 P HA 0.267 nan 4.420 nan 0.000 0.284 200 P C -0.716 176.530 177.300 -0.090 0.000 1.253 200 P CA -0.742 62.140 63.100 -0.363 0.000 0.800 200 P CB 1.762 32.773 31.700 -1.149 0.000 0.961 201 L N 3.937 125.161 121.223 0.002 0.000 2.264 201 L HA 0.399 4.745 4.340 0.009 0.000 0.289 201 L C -1.046 175.769 176.870 -0.091 0.000 1.044 201 L CA -0.403 54.431 54.840 -0.009 0.000 0.807 201 L CB 0.199 42.203 42.059 -0.091 0.000 1.192 201 L HN 0.149 nan 8.230 nan 0.000 0.425 202 L N 5.395 126.568 121.223 -0.083 0.000 2.295 202 L HA 0.500 4.845 4.340 0.009 0.000 0.285 202 L C -0.814 176.021 176.870 -0.058 0.000 1.035 202 L CA 0.141 54.933 54.840 -0.081 0.000 0.806 202 L CB 1.538 43.559 42.059 -0.062 0.000 1.214 202 L HN 0.660 nan 8.230 nan 0.000 0.426 203 c N 3.724 122.296 118.600 -0.047 0.000 2.316 203 c HA 0.682 5.257 4.570 0.009 0.000 0.324 203 c C 0.952 175.034 174.090 -0.014 0.000 1.226 203 c CA -0.480 55.830 56.329 -0.033 0.000 1.450 203 c CB 0.139 42.627 42.510 -0.036 0.000 2.123 203 c HN 1.036 nan 8.230 nan 0.000 0.454 204 A N 2.252 125.067 122.820 -0.009 0.000 2.899 204 A HA 0.117 4.442 4.320 0.009 0.000 0.257 204 A C 1.510 179.095 177.584 0.002 0.000 1.335 204 A CA 1.687 53.725 52.037 0.001 0.000 0.924 204 A CB -1.714 17.291 19.000 0.009 0.000 1.105 204 A HN 2.765 nan 8.150 nan 0.000 0.765 205 G N -4.068 104.727 108.800 -0.008 0.000 2.179 205 G HA2 0.124 4.089 3.960 0.009 0.000 0.220 205 G HA3 0.124 4.089 3.960 0.009 0.000 0.220 205 G C 0.209 175.080 174.900 -0.048 0.000 0.990 205 G CA 0.338 45.428 45.100 -0.015 0.000 0.646 205 G HN 1.775 nan 8.290 nan 0.000 0.517 206 V N 1.189 121.081 119.914 -0.036 0.000 2.513 206 V HA 0.796 4.921 4.120 0.009 0.000 0.299 206 V C 0.750 176.817 176.094 -0.046 0.000 1.035 206 V CA -0.387 61.898 62.300 -0.025 0.000 0.889 206 V CB 1.709 33.560 31.823 0.047 0.000 0.988 206 V HN 1.140 nan 8.190 nan 0.000 0.440 207 A N 3.758 126.534 122.820 -0.074 0.000 2.438 207 A HA 0.370 4.695 4.320 0.009 0.000 0.280 207 A C 0.729 178.378 177.584 0.109 0.000 1.160 207 A CA -0.113 51.873 52.037 -0.085 0.000 0.821 207 A CB 0.179 19.036 19.000 -0.239 0.000 1.101 207 A HN 0.828 nan 8.150 nan 0.000 0.515 208 Q N 1.731 121.550 119.800 0.032 0.000 2.280 208 Q HA 0.202 4.547 4.340 0.009 0.000 0.228 208 Q C 0.721 176.748 176.000 0.045 0.000 0.857 208 Q CA 0.902 56.727 55.803 0.037 0.000 0.939 208 Q CB 1.276 30.000 28.738 -0.024 0.000 1.114 208 Q HN 0.868 nan 8.270 nan 0.000 0.514 209 G N 0.194 109.039 108.800 0.075 0.000 2.708 209 G HA2 0.698 4.663 3.960 0.009 0.000 0.289 209 G HA3 0.698 4.663 3.960 0.009 0.000 0.289 209 G C -1.401 173.657 174.900 0.264 0.000 1.416 209 G CA -0.569 44.635 45.100 0.173 0.000 0.829 209 G HN 0.012 nan 8.290 nan 0.000 0.480 210 I N 0.218 120.967 120.570 0.298 0.000 2.582 210 I HA 0.294 4.469 4.170 0.009 0.000 0.292 210 I C -0.156 175.933 176.117 -0.047 0.000 1.066 210 I CA -1.137 60.275 61.300 0.187 0.000 1.053 210 I CB 2.507 40.604 38.000 0.162 0.000 1.241 210 I HN 0.151 nan 8.210 nan 0.000 0.421 211 V N 4.642 124.377 119.914 -0.298 0.000 2.450 211 V HA -0.004 4.121 4.120 0.009 0.000 0.281 211 V C 0.846 176.721 176.094 -0.365 0.000 1.019 211 V CA 0.723 62.528 62.300 -0.826 0.000 1.062 211 V CB 0.799 32.310 31.823 -0.520 0.000 0.979 211 V HN 0.975 nan 8.190 nan 0.000 0.477 212 S N 4.278 119.734 115.700 -0.406 0.000 2.877 212 S HA 0.323 4.798 4.470 0.009 0.000 0.230 212 S C -0.070 174.506 174.600 -0.040 0.000 0.999 212 S CA 0.451 58.612 58.200 -0.065 0.000 0.866 212 S CB 0.403 63.586 63.200 -0.027 0.000 0.819 212 S HN 0.858 nan 8.310 nan 0.000 0.607 213 Y N -1.662 118.477 120.300 -0.268 0.000 2.713 213 Y HA 0.736 5.292 4.550 0.010 0.000 0.335 213 Y C -0.403 175.344 175.900 -0.254 0.000 1.222 213 Y CA -0.648 57.293 58.100 -0.266 0.000 1.061 213 Y CB 0.590 38.891 38.460 -0.264 0.000 1.314 213 Y HN 0.326 nan 8.280 nan 0.000 0.453 214 G N 0.767 109.609 108.800 0.070 0.000 2.749 214 G HA2 0.548 4.513 3.960 0.009 0.000 0.300 214 G HA3 0.548 4.513 3.960 0.009 0.000 0.300 214 G C -1.652 173.454 174.900 0.343 0.000 1.352 214 G CA -1.672 43.479 45.100 0.085 0.000 0.789 214 G HN 0.743 nan 8.290 nan 0.000 0.509 215 R N 0.133 120.891 120.500 0.431 0.000 2.734 215 R HA 0.248 4.594 4.340 0.009 0.000 0.266 215 R C 1.719 178.131 176.300 0.187 0.000 1.044 215 R CA 0.509 56.806 56.100 0.328 0.000 1.128 215 R CB 0.920 31.372 30.300 0.253 0.000 1.010 215 R HN 0.500 nan 8.270 nan 0.000 0.461 216 S N 1.236 117.019 115.700 0.138 0.000 2.374 216 S HA -0.187 4.288 4.470 0.009 0.000 0.227 216 S C 1.239 175.888 174.600 0.082 0.000 1.037 216 S CA 2.094 60.348 58.200 0.089 0.000 1.024 216 S CB -0.209 63.031 63.200 0.067 0.000 0.861 216 S HN 0.773 nan 8.310 nan 0.000 0.456 217 D N 0.205 120.656 120.400 0.085 0.000 2.349 217 D HA 0.283 4.929 4.640 0.009 0.000 0.224 217 D C 0.902 177.251 176.300 0.081 0.000 1.029 217 D CA 0.868 54.912 54.000 0.072 0.000 0.879 217 D CB -0.615 40.220 40.800 0.058 0.000 0.906 217 D HN 0.541 nan 8.370 nan 0.000 0.528 218 A N -1.414 121.467 122.820 0.102 0.000 2.887 218 A HA -0.219 4.106 4.320 0.009 0.000 0.257 218 A C 0.768 178.415 177.584 0.106 0.000 1.372 218 A CA 0.973 53.072 52.037 0.102 0.000 0.879 218 A CB -2.590 16.459 19.000 0.082 0.000 1.082 218 A HN 0.297 nan 8.150 nan 0.000 0.703 219 K N 0.945 121.409 120.400 0.108 0.000 2.339 219 K HA 0.470 4.795 4.320 0.009 0.000 0.286 219 K C -1.995 174.683 176.600 0.130 0.000 1.050 219 K CA -1.056 55.288 56.287 0.094 0.000 0.956 219 K CB 0.384 32.922 32.500 0.063 0.000 0.990 219 K HN 0.545 nan 8.250 nan 0.000 0.475 220 P HA 0.222 nan 4.420 nan 0.000 0.271 220 P C -2.564 174.820 177.300 0.141 0.000 1.233 220 P CA -1.210 61.970 63.100 0.135 0.000 0.789 220 P CB -0.100 31.658 31.700 0.097 0.000 0.951 221 P HA 0.315 nan 4.420 nan 0.000 0.276 221 P C -0.929 176.523 177.300 0.253 0.000 1.261 221 P CA -0.287 62.926 63.100 0.187 0.000 0.800 221 P CB 0.670 32.459 31.700 0.148 0.000 1.066 222 A N 0.328 123.245 122.820 0.161 0.000 2.350 222 A HA 0.630 4.955 4.320 0.009 0.000 0.318 222 A C -0.770 176.792 177.584 -0.035 0.000 1.132 222 A CA -0.725 51.337 52.037 0.041 0.000 0.811 222 A CB 1.061 20.126 19.000 0.109 0.000 1.313 222 A HN 0.286 nan 8.150 nan 0.000 0.454 223 V N 0.727 120.400 119.914 -0.400 0.000 2.427 223 V HA 0.500 4.625 4.120 0.009 0.000 0.286 223 V C -0.852 175.177 176.094 -0.109 0.000 1.034 223 V CA 0.021 62.121 62.300 -0.333 0.000 0.893 223 V CB 0.541 31.741 31.823 -1.039 0.000 0.982 223 V HN 0.674 nan 8.190 nan 0.000 0.452 224 F N 0.968 120.837 119.950 -0.136 0.000 2.551 224 F HA 0.413 4.948 4.527 0.012 0.000 0.316 224 F C 0.814 176.578 175.800 -0.061 0.000 1.089 224 F CA -0.870 57.083 58.000 -0.078 0.000 0.915 224 F CB 2.142 41.114 39.000 -0.047 0.000 1.186 224 F HN 0.363 nan 8.300 nan 0.000 0.456 225 T N 2.557 117.174 114.554 0.105 0.000 2.867 225 T HA 0.025 4.380 4.350 0.009 0.000 0.297 225 T C 0.255 175.024 174.700 0.115 0.000 0.989 225 T CA -0.176 61.962 62.100 0.064 0.000 1.159 225 T CB 0.193 69.052 68.868 -0.014 0.000 0.928 225 T HN 0.433 nan 8.240 nan 0.000 0.538 226 R N 3.937 124.495 120.500 0.097 0.000 2.309 226 R HA 0.186 4.531 4.340 0.009 0.000 0.331 226 R C 1.170 177.563 176.300 0.155 0.000 1.116 226 R CA -0.257 55.866 56.100 0.039 0.000 0.970 226 R CB -0.231 30.004 30.300 -0.109 0.000 1.024 226 R HN 0.708 nan 8.270 nan 0.000 0.472 227 I N 2.296 122.928 120.570 0.104 0.000 2.286 227 I HA -0.342 3.834 4.170 0.009 0.000 0.248 227 I C 2.265 178.351 176.117 -0.051 0.000 1.115 227 I CA 1.554 62.918 61.300 0.106 0.000 1.392 227 I CB -0.247 37.810 38.000 0.095 0.000 1.065 227 I HN 0.716 nan 8.210 nan 0.000 0.418 228 S N 0.104 115.720 115.700 -0.139 0.000 2.380 228 S HA -0.379 4.096 4.470 0.009 0.000 0.229 228 S C 1.974 176.485 174.600 -0.148 0.000 1.043 228 S CA 1.999 60.060 58.200 -0.232 0.000 1.038 228 S CB -0.949 62.255 63.200 0.007 0.000 0.872 228 S HN 0.565 nan 8.310 nan 0.000 0.456 229 H N 0.704 119.665 119.070 -0.181 0.000 2.422 229 H HA -0.041 4.520 4.556 0.008 0.000 0.298 229 H C 0.970 176.002 175.328 -0.493 0.000 1.098 229 H CA 1.829 57.674 56.048 -0.339 0.000 1.315 229 H CB -0.314 29.133 29.762 -0.524 0.000 1.382 229 H HN 0.653 nan 8.280 nan 0.000 0.523 230 Y N -0.934 119.324 120.300 -0.070 0.000 2.485 230 Y HA 0.202 4.757 4.550 0.008 0.000 0.260 230 Y C 1.934 177.799 175.900 -0.058 0.000 1.173 230 Y CA -0.439 57.660 58.100 -0.001 0.000 1.252 230 Y CB 0.348 38.880 38.460 0.120 0.000 1.123 230 Y HN 0.011 nan 8.280 nan 0.000 0.524 231 R N 0.505 120.878 120.500 -0.212 0.000 2.081 231 R HA -0.079 4.266 4.340 0.009 0.000 0.235 231 R C -0.808 175.390 176.300 -0.170 0.000 1.131 231 R CA 1.172 57.044 56.100 -0.380 0.000 0.960 231 R CB -1.803 27.985 30.300 -0.853 0.000 0.856 231 R HN 0.331 nan 8.270 nan 0.000 0.436 232 P HA -0.170 nan 4.420 nan 0.000 0.215 232 P C 1.108 178.414 177.300 0.011 0.000 1.153 232 P CA 0.936 64.023 63.100 -0.022 0.000 0.853 232 P CB -0.301 31.393 31.700 -0.011 0.000 0.788 233 W N 0.328 121.582 121.300 -0.077 0.000 2.381 233 W HA -0.090 4.575 4.660 0.008 0.000 0.301 233 W C 1.954 178.417 176.519 -0.092 0.000 1.205 233 W CA 1.128 58.446 57.345 -0.044 0.000 1.285 233 W CB -0.820 28.696 29.460 0.094 0.000 1.133 233 W HN -0.222 nan 8.180 nan 0.000 0.521 234 I N 1.004 121.495 120.570 -0.131 0.000 2.163 234 I HA -0.382 3.794 4.170 0.009 0.000 0.243 234 I C 2.253 178.083 176.117 -0.478 0.000 1.085 234 I CA 2.132 63.191 61.300 -0.403 0.000 1.347 234 I CB -0.829 37.063 38.000 -0.181 0.000 1.044 234 I HN 0.111 nan 8.210 nan 0.000 0.408 235 N N 0.496 119.008 118.700 -0.314 0.000 2.244 235 N HA -0.249 4.496 4.740 0.009 0.000 0.183 235 N C 1.888 177.205 175.510 -0.320 0.000 1.016 235 N CA 1.074 53.959 53.050 -0.274 0.000 0.866 235 N CB -0.071 38.319 38.487 -0.161 0.000 0.980 235 N HN 0.315 nan 8.380 nan 0.000 0.430 236 Q N -0.249 119.346 119.800 -0.342 0.000 2.084 236 Q HA -0.130 4.215 4.340 0.009 0.000 0.202 236 Q C 1.571 177.292 176.000 -0.464 0.000 0.978 236 Q CA 1.214 56.819 55.803 -0.330 0.000 0.844 236 Q CB 0.018 28.597 28.738 -0.266 0.000 0.898 236 Q HN 0.395 nan 8.270 nan 0.000 0.426 237 I N 0.726 120.857 120.570 -0.732 0.000 2.202 237 I HA -0.253 3.922 4.170 0.009 0.000 0.242 237 I C 2.336 178.004 176.117 -0.749 0.000 1.091 237 I CA 1.117 61.901 61.300 -0.861 0.000 1.368 237 I CB -1.097 36.172 38.000 -1.219 0.000 1.058 237 I HN 0.350 nan 8.210 nan 0.000 0.410 238 L N -0.086 120.700 121.223 -0.728 0.000 2.083 238 L HA -0.205 4.141 4.340 0.009 0.000 0.209 238 L C 2.663 179.327 176.870 -0.345 0.000 1.083 238 L CA 1.051 55.508 54.840 -0.638 0.000 0.752 238 L CB -0.578 41.161 42.059 -0.534 0.000 0.899 238 L HN 0.299 nan 8.230 nan 0.000 0.433 239 Q N -0.142 119.486 119.800 -0.287 0.000 2.170 239 Q HA -0.112 4.234 4.340 0.009 0.000 0.203 239 Q C 2.034 177.949 176.000 -0.142 0.000 0.976 239 Q CA 1.634 57.330 55.803 -0.178 0.000 0.858 239 Q CB -0.061 28.583 28.738 -0.157 0.000 0.907 239 Q HN 0.509 nan 8.270 nan 0.000 0.433 240 A N 0.037 122.751 122.820 -0.177 0.000 2.308 240 A HA 0.119 4.444 4.320 0.009 0.000 0.217 240 A C 0.448 177.992 177.584 -0.066 0.000 1.216 240 A CA -0.147 51.823 52.037 -0.111 0.000 0.864 240 A CB 0.205 19.136 19.000 -0.115 0.000 0.902 240 A HN 0.165 nan 8.150 nan 0.000 0.499 241 N N 0.000 118.658 118.700 -0.069 0.000 1.763 241 N HA 0.000 4.745 4.740 0.009 0.000 0.220 241 N CA 0.000 53.085 53.050 0.058 0.000 0.885 241 N CB 0.000 38.562 38.487 0.125 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667