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 3a87_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.099 176.117 -0.030 0.000 1.063 19 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 19 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 20 V N 4.033 123.945 119.914 -0.003 0.000 2.427 20 V HA 0.689 4.860 4.120 0.084 0.000 0.286 20 V C 1.130 177.229 176.094 0.008 0.000 1.034 20 V CA 0.488 62.786 62.300 -0.005 0.000 0.893 20 V CB 1.300 33.126 31.823 0.005 0.000 0.982 20 V HN 1.144 nan 8.190 nan 0.000 0.452 21 G N 3.519 112.318 108.800 -0.001 0.000 2.160 21 G HA2 -0.148 3.863 3.960 0.084 0.000 0.251 21 G HA3 -0.148 3.863 3.960 0.084 0.000 0.251 21 G C 0.470 175.386 174.900 0.026 0.000 1.008 21 G CA 0.278 45.378 45.100 0.000 0.000 0.724 21 G HN 1.290 nan 8.290 nan 0.000 0.514 22 G N -0.707 108.110 108.800 0.029 0.000 2.695 22 G HA2 0.879 4.889 3.960 0.084 0.000 0.213 22 G HA3 0.879 4.889 3.960 0.084 0.000 0.213 22 G C -0.316 174.661 174.900 0.127 0.000 1.406 22 G CA -0.415 44.721 45.100 0.059 0.000 1.049 22 G HN 1.348 nan 8.290 nan 0.000 0.573 23 Y N -3.302 116.977 120.300 -0.035 0.000 2.615 23 Y HA 0.666 5.269 4.550 0.088 0.000 0.341 23 Y C -0.245 175.626 175.900 -0.048 0.000 1.089 23 Y CA -1.303 56.776 58.100 -0.036 0.000 1.049 23 Y CB 0.750 39.192 38.460 -0.030 0.000 1.296 23 Y HN 0.400 nan 8.280 nan 0.000 0.470 24 T N 1.771 116.356 114.554 0.051 0.000 2.769 24 T HA 0.062 4.462 4.350 0.084 0.000 0.293 24 T C 0.810 175.493 174.700 -0.029 0.000 0.931 24 T CA -0.201 61.876 62.100 -0.038 0.000 1.139 24 T CB 0.229 69.111 68.868 0.022 0.000 0.881 24 T HN 0.910 nan 8.240 nan 0.000 0.532 25 c N 2.810 121.291 118.600 -0.198 0.000 2.413 25 c HA 0.301 4.922 4.570 0.084 0.000 0.276 25 c C 1.702 175.790 174.090 -0.002 0.000 1.248 25 c CA 0.520 56.754 56.329 -0.158 0.000 1.742 25 c CB -1.625 40.738 42.510 -0.246 0.000 2.017 25 c HN 1.242 nan 8.230 nan 0.000 0.481 26 G N -0.663 108.125 108.800 -0.020 0.000 2.906 26 G HA2 0.400 4.410 3.960 0.084 0.000 0.686 26 G HA3 0.400 4.410 3.960 0.084 0.000 0.686 26 G C -0.448 174.443 174.900 -0.014 0.000 1.170 26 G CA -0.479 44.623 45.100 0.004 0.000 0.775 26 G HN 1.073 nan 8.290 nan 0.000 0.630 27 A N 1.670 124.493 122.820 0.005 0.000 2.561 27 A HA 0.504 4.875 4.320 0.084 0.000 0.251 27 A C 1.388 178.973 177.584 0.002 0.000 1.062 27 A CA 1.297 53.343 52.037 0.014 0.000 0.761 27 A CB -0.582 18.434 19.000 0.028 0.000 0.986 27 A HN 2.211 nan 8.150 nan 0.000 0.510 28 N N 0.312 119.009 118.700 -0.004 0.000 2.741 28 N HA -0.230 4.561 4.740 0.084 0.000 0.251 28 N C 0.759 176.245 175.510 -0.040 0.000 1.112 28 N CA 1.261 54.301 53.050 -0.016 0.000 0.750 28 N CB -1.657 36.832 38.487 0.004 0.000 1.119 28 N HN 0.971 nan 8.380 nan 0.000 0.561 29 T N -4.217 110.304 114.554 -0.056 0.000 3.113 29 T HA 0.194 4.595 4.350 0.084 0.000 0.256 29 T C 0.567 175.204 174.700 -0.105 0.000 1.131 29 T CA 0.459 62.528 62.100 -0.051 0.000 1.074 29 T CB 0.427 69.281 68.868 -0.022 0.000 0.944 29 T HN 0.059 nan 8.240 nan 0.000 0.516 30 V N 3.554 123.343 119.914 -0.208 0.000 2.320 30 V HA 0.310 4.480 4.120 0.084 0.000 0.257 30 V C -1.708 174.063 176.094 -0.538 0.000 0.996 30 V CA -1.603 60.424 62.300 -0.455 0.000 0.928 30 V CB 1.138 32.667 31.823 -0.489 0.000 1.169 30 V HN 0.190 nan 8.190 nan 0.000 0.475 31 P HA -0.103 nan 4.420 nan 0.000 0.233 31 P C 0.991 178.246 177.300 -0.074 0.000 1.167 31 P CA 0.959 63.982 63.100 -0.129 0.000 0.770 31 P CB 0.075 31.772 31.700 -0.005 0.000 0.837 32 Y N -1.236 119.090 120.300 0.043 0.000 2.482 32 Y HA 0.358 4.960 4.550 0.088 0.000 0.270 32 Y C 1.166 177.106 175.900 0.067 0.000 1.152 32 Y CA -1.038 57.094 58.100 0.053 0.000 1.292 32 Y CB -1.339 37.149 38.460 0.045 0.000 1.070 32 Y HN -0.153 nan 8.280 nan 0.000 0.528 33 Q N 2.844 122.512 119.800 -0.220 0.000 2.297 33 Q HA 0.383 4.774 4.340 0.084 0.000 0.267 33 Q C -0.429 175.660 176.000 0.149 0.000 1.006 33 Q CA -0.403 55.381 55.803 -0.032 0.000 0.896 33 Q CB 1.095 29.705 28.738 -0.213 0.000 1.186 33 Q HN 0.363 nan 8.270 nan 0.000 0.392 34 V N 1.283 121.327 119.914 0.216 0.000 2.919 34 V HA 0.815 4.985 4.120 0.084 0.000 0.316 34 V C -0.597 175.677 176.094 0.299 0.000 1.077 34 V CA -0.690 61.742 62.300 0.221 0.000 0.977 34 V CB 2.010 33.907 31.823 0.124 0.000 1.039 34 V HN 0.741 nan 8.190 nan 0.000 0.441 35 S N 3.534 119.315 115.700 0.135 0.000 2.437 35 S HA 0.681 5.201 4.470 0.084 0.000 0.305 35 S C -0.626 173.877 174.600 -0.161 0.000 1.109 35 S CA -0.756 57.450 58.200 0.009 0.000 1.099 35 S CB 0.495 63.488 63.200 -0.345 0.000 1.004 35 S HN 0.784 nan 8.310 nan 0.000 0.475 36 L N 5.213 126.211 121.223 -0.375 0.000 2.276 36 L HA 0.497 4.887 4.340 0.084 0.000 0.286 36 L C 0.428 176.886 176.870 -0.686 0.000 1.061 36 L CA -0.620 53.867 54.840 -0.588 0.000 0.807 36 L CB 0.816 42.325 42.059 -0.916 0.000 1.177 36 L HN 0.631 nan 8.230 nan 0.000 0.429 37 N N 1.714 120.223 118.700 -0.318 0.000 2.354 37 N HA 0.247 5.037 4.740 0.084 0.000 0.287 37 N C -0.552 174.877 175.510 -0.135 0.000 1.016 37 N CA -0.257 52.652 53.050 -0.235 0.000 0.871 37 N CB 2.098 40.393 38.487 -0.319 0.000 1.299 37 N HN 0.593 nan 8.380 nan 0.000 0.482 38 S N 1.503 117.025 115.700 -0.298 0.000 2.558 38 S HA 0.432 4.953 4.470 0.084 0.000 0.238 38 S C 0.914 175.123 174.600 -0.652 0.000 1.183 38 S CA 0.119 58.043 58.200 -0.460 0.000 1.185 38 S CB -0.072 62.792 63.200 -0.560 0.000 1.003 38 S HN 0.902 nan 8.310 nan 0.000 0.478 39 G N 0.677 109.211 108.800 -0.445 0.000 2.213 39 G HA2 -0.151 3.860 3.960 0.084 0.000 0.226 39 G HA3 -0.151 3.860 3.960 0.084 0.000 0.226 39 G C -0.213 174.641 174.900 -0.077 0.000 0.992 39 G CA 0.236 45.205 45.100 -0.219 0.000 0.632 39 G HN 1.395 nan 8.290 nan 0.000 0.511 40 Y N -2.435 117.841 120.300 -0.039 0.000 2.620 40 Y HA 0.674 5.276 4.550 0.087 0.000 0.331 40 Y C -0.349 175.558 175.900 0.011 0.000 1.173 40 Y CA -1.386 56.696 58.100 -0.030 0.000 1.076 40 Y CB 0.069 38.514 38.460 -0.027 0.000 1.336 40 Y HN 0.434 nan 8.280 nan 0.000 0.459 41 H N 2.478 121.553 119.070 0.008 0.000 2.964 41 H HA 0.256 4.857 4.556 0.075 0.000 0.328 41 H C -0.015 175.412 175.328 0.166 0.000 1.030 41 H CA 0.678 56.678 56.048 -0.081 0.000 1.445 41 H CB 0.518 30.166 29.762 -0.189 0.000 1.449 41 H HN 0.677 nan 8.280 nan 0.000 0.581 42 F N 1.098 120.701 119.950 -0.578 0.000 2.880 42 F HA 0.439 5.026 4.527 0.100 0.000 0.346 42 F C -0.619 174.960 175.800 -0.368 0.000 1.054 42 F CA -0.737 57.083 58.000 -0.301 0.000 1.151 42 F CB -0.001 38.968 39.000 -0.051 0.000 1.066 42 F HN 0.483 nan 8.300 nan 0.000 0.566 43 c N 0.613 118.518 118.600 -1.158 0.000 3.307 43 c HA 0.723 5.343 4.570 0.084 0.000 0.333 43 c C 0.641 174.522 174.090 -0.348 0.000 1.291 43 c CA -0.609 55.384 56.329 -0.559 0.000 1.273 43 c CB 1.111 43.338 42.510 -0.472 0.000 1.580 43 c HN 0.716 nan 8.230 nan 0.000 0.481 44 G N 0.150 108.966 108.800 0.027 0.000 2.535 44 G HA2 0.790 4.800 3.960 0.084 0.000 0.303 44 G HA3 0.790 4.800 3.960 0.084 0.000 0.303 44 G C -0.150 174.782 174.900 0.055 0.000 1.237 44 G CA 0.290 45.490 45.100 0.167 0.000 0.986 44 G HN 1.448 nan 8.290 nan 0.000 0.494 45 G N -1.912 106.956 108.800 0.114 0.000 2.559 45 G HA2 0.523 4.534 3.960 0.084 0.000 0.291 45 G HA3 0.523 4.534 3.960 0.084 0.000 0.291 45 G C -1.389 173.605 174.900 0.156 0.000 1.424 45 G CA -0.322 44.838 45.100 0.100 0.000 0.786 45 G HN 0.858 nan 8.290 nan 0.000 0.485 46 S N -0.504 115.292 115.700 0.161 0.000 2.561 46 S HA 0.496 5.017 4.470 0.084 0.000 0.303 46 S C -0.788 173.920 174.600 0.180 0.000 1.110 46 S CA -0.479 57.849 58.200 0.212 0.000 1.034 46 S CB 1.666 64.972 63.200 0.176 0.000 1.010 46 S HN 0.726 nan 8.310 nan 0.000 0.482 47 L N 4.992 126.339 121.223 0.206 0.000 2.361 47 L HA 0.439 4.829 4.340 0.084 0.000 0.278 47 L C 0.571 177.531 176.870 0.150 0.000 1.113 47 L CA 0.310 55.251 54.840 0.169 0.000 0.849 47 L CB 0.135 42.291 42.059 0.162 0.000 1.155 47 L HN 0.819 nan 8.230 nan 0.000 0.452 48 I N 0.906 121.560 120.570 0.140 0.000 4.181 48 I HA 0.445 4.665 4.170 0.084 0.000 0.331 48 I C -0.095 176.082 176.117 0.099 0.000 1.312 48 I CA -0.201 61.158 61.300 0.099 0.000 1.146 48 I CB 0.048 38.092 38.000 0.075 0.000 1.074 48 I HN 0.670 nan 8.210 nan 0.000 0.402 49 N N -0.072 118.714 118.700 0.143 0.000 3.308 49 N HA 0.106 4.896 4.740 0.084 0.000 0.276 49 N C 0.478 176.070 175.510 0.136 0.000 1.533 49 N CA -0.048 53.081 53.050 0.132 0.000 0.878 49 N CB 0.576 39.144 38.487 0.135 0.000 1.566 49 N HN -0.089 nan 8.380 nan 0.000 0.546 50 S N -1.297 114.468 115.700 0.108 0.000 2.440 50 S HA -0.196 4.324 4.470 0.084 0.000 0.238 50 S C 0.702 175.333 174.600 0.052 0.000 1.010 50 S CA 1.322 59.567 58.200 0.074 0.000 0.972 50 S CB -0.529 62.703 63.200 0.054 0.000 0.774 50 S HN 0.642 nan 8.310 nan 0.000 0.501 51 Q N -1.397 118.450 119.800 0.078 0.000 2.164 51 Q HA 0.296 4.686 4.340 0.084 0.000 0.226 51 Q C -1.139 174.696 176.000 -0.274 0.000 0.813 51 Q CA -0.213 55.535 55.803 -0.092 0.000 0.978 51 Q CB 0.645 29.306 28.738 -0.129 0.000 1.149 51 Q HN 0.626 nan 8.270 nan 0.000 0.489 52 W N 0.311 121.616 121.300 0.007 0.000 3.022 52 W HA 0.541 5.246 4.660 0.075 0.000 0.335 52 W C -0.943 175.587 176.519 0.018 0.000 1.133 52 W CA -0.633 56.714 57.345 0.002 0.000 1.219 52 W CB 1.545 30.993 29.460 -0.020 0.000 1.409 52 W HN -0.357 nan 8.180 nan 0.000 0.507 53 V N 3.336 123.415 119.914 0.275 0.000 2.604 53 V HA 0.542 4.713 4.120 0.084 0.000 0.305 53 V C -0.583 175.634 176.094 0.204 0.000 1.043 53 V CA -1.117 61.298 62.300 0.191 0.000 0.888 53 V CB 1.827 33.717 31.823 0.113 0.000 0.995 53 V HN 0.280 nan 8.190 nan 0.000 0.429 54 V N 3.443 123.453 119.914 0.161 0.000 2.427 54 V HA 0.716 4.887 4.120 0.084 0.000 0.286 54 V C 0.210 176.371 176.094 0.112 0.000 1.034 54 V CA 0.159 62.545 62.300 0.144 0.000 0.893 54 V CB 1.555 33.456 31.823 0.129 0.000 0.982 54 V HN 0.960 nan 8.190 nan 0.000 0.452 55 S N 2.805 118.559 115.700 0.091 0.000 2.840 55 S HA 0.870 5.390 4.470 0.084 0.000 0.307 55 S C -0.475 174.122 174.600 -0.006 0.000 1.180 55 S CA 0.030 58.254 58.200 0.038 0.000 0.846 55 S CB 1.744 64.952 63.200 0.013 0.000 1.233 55 S HN 1.108 nan 8.310 nan 0.000 0.548 56 A N 0.715 123.485 122.820 -0.082 0.000 2.327 56 A HA 0.703 5.073 4.320 0.084 0.000 0.283 56 A C 1.250 178.697 177.584 -0.228 0.000 1.127 56 A CA 0.204 52.144 52.037 -0.161 0.000 0.810 56 A CB 0.188 19.015 19.000 -0.287 0.000 1.066 56 A HN 1.332 nan 8.150 nan 0.000 0.492 57 A N 1.301 123.920 122.820 -0.335 0.000 1.978 57 A HA -0.190 4.180 4.320 0.084 0.000 0.220 57 A C 1.776 179.116 177.584 -0.407 0.000 1.170 57 A CA 1.850 53.556 52.037 -0.551 0.000 0.636 57 A CB -1.028 17.164 19.000 -1.348 0.000 0.810 57 A HN 1.110 nan 8.150 nan 0.000 0.448 58 H N -1.999 116.925 119.070 -0.244 0.000 2.561 58 H HA -0.030 4.579 4.556 0.088 0.000 0.278 58 H C 1.362 176.759 175.328 0.114 0.000 1.014 58 H CA 1.245 57.328 56.048 0.058 0.000 1.211 58 H CB -0.631 29.227 29.762 0.160 0.000 1.365 58 H HN 0.416 nan 8.280 nan 0.000 0.594 59 c N 0.955 119.429 118.600 -0.210 0.000 2.626 59 c HA 0.047 4.667 4.570 0.084 0.000 0.266 59 c C 0.927 175.108 174.090 0.151 0.000 1.317 59 c CA -0.635 55.705 56.329 0.019 0.000 1.716 59 c CB -2.105 40.383 42.510 -0.035 0.000 1.819 59 c HN 0.586 nan 8.230 nan 0.000 0.578 60 Y N 4.193 124.499 120.300 0.010 0.000 2.717 60 Y HA 0.311 4.911 4.550 0.083 0.000 0.330 60 Y C 0.450 176.342 175.900 -0.013 0.000 1.217 60 Y CA 0.504 58.615 58.100 0.019 0.000 1.506 60 Y CB -0.008 38.455 38.460 0.006 0.000 1.268 60 Y HN 0.503 nan 8.280 nan 0.000 0.561 61 K N 2.552 122.308 120.400 -1.074 0.000 2.615 61 K HA 0.601 4.972 4.320 0.084 0.000 0.291 61 K C -1.306 174.775 176.600 -0.865 0.000 1.017 61 K CA -0.721 54.909 56.287 -1.095 0.000 0.882 61 K CB 0.702 32.795 32.500 -0.678 0.000 1.522 61 K HN 0.567 nan 8.250 nan 0.000 0.412 62 S N -0.697 114.677 115.700 -0.542 0.000 2.652 62 S HA 0.588 5.108 4.470 0.084 0.000 0.270 62 S C 0.863 175.333 174.600 -0.217 0.000 1.243 62 S CA 0.034 58.073 58.200 -0.268 0.000 0.999 62 S CB 0.752 63.874 63.200 -0.129 0.000 0.973 62 S HN 1.686 nan 8.310 nan 0.000 0.544 63 G N 0.438 109.158 108.800 -0.135 0.000 2.256 63 G HA2 -0.201 3.809 3.960 0.084 0.000 0.272 63 G HA3 -0.201 3.809 3.960 0.084 0.000 0.272 63 G C -0.208 174.622 174.900 -0.117 0.000 1.076 63 G CA 0.023 45.051 45.100 -0.119 0.000 0.882 63 G HN 0.789 nan 8.290 nan 0.000 0.497 64 I N 0.120 120.642 120.570 -0.079 0.000 2.395 64 I HA 0.291 4.512 4.170 0.084 0.000 0.289 64 I C 0.687 176.772 176.117 -0.054 0.000 1.023 64 I CA -0.214 61.074 61.300 -0.021 0.000 1.350 64 I CB 1.510 39.532 38.000 0.037 0.000 1.409 64 I HN 0.293 nan 8.210 nan 0.000 0.507 65 Q N 5.710 125.460 119.800 -0.082 0.000 2.307 65 Q HA 0.440 4.831 4.340 0.084 0.000 0.262 65 Q C -1.432 174.495 176.000 -0.122 0.000 0.961 65 Q CA -0.713 55.026 55.803 -0.108 0.000 0.882 65 Q CB 2.055 30.695 28.738 -0.163 0.000 1.264 65 Q HN 0.483 nan 8.270 nan 0.000 0.446 66 V N 5.074 124.942 119.914 -0.076 0.000 2.461 66 V HA 0.365 4.536 4.120 0.084 0.000 0.275 66 V C -0.101 175.982 176.094 -0.018 0.000 1.047 66 V CA -0.245 62.021 62.300 -0.056 0.000 0.955 66 V CB 1.143 32.953 31.823 -0.022 0.000 0.988 66 V HN 0.723 nan 8.190 nan 0.000 0.471 67 R N 5.752 126.232 120.500 -0.034 0.000 2.288 67 R HA 0.616 5.006 4.340 0.084 0.000 0.326 67 R C -1.072 175.299 176.300 0.119 0.000 0.959 67 R CA -0.507 55.638 56.100 0.074 0.000 0.834 67 R CB 1.279 31.508 30.300 -0.117 0.000 1.157 67 R HN 0.584 nan 8.270 nan 0.000 0.470 68 L N 0.558 121.880 121.223 0.165 0.000 2.352 68 L HA 0.526 4.916 4.340 0.084 0.000 0.269 68 L C 1.264 178.206 176.870 0.120 0.000 1.034 68 L CA -0.597 54.319 54.840 0.126 0.000 0.806 68 L CB 1.446 43.560 42.059 0.092 0.000 1.244 68 L HN 0.903 nan 8.230 nan 0.000 0.447 69 G N 0.205 109.066 108.800 0.102 0.000 2.179 69 G HA2 -0.203 3.807 3.960 0.084 0.000 0.257 69 G HA3 -0.203 3.807 3.960 0.084 0.000 0.257 69 G C 0.124 175.089 174.900 0.108 0.000 1.010 69 G CA -0.179 44.967 45.100 0.077 0.000 0.736 69 G HN 0.583 nan 8.290 nan 0.000 0.513 70 E N -0.310 119.997 120.200 0.178 0.000 2.331 70 E HA 0.392 4.792 4.350 0.084 0.000 0.272 70 E C 0.747 177.541 176.600 0.324 0.000 1.036 70 E CA -0.051 56.477 56.400 0.212 0.000 0.864 70 E CB 1.681 31.447 29.700 0.109 0.000 1.035 70 E HN 0.350 nan 8.360 nan 0.000 0.408 71 D N 1.167 121.719 120.400 0.254 0.000 3.061 71 D HA -0.064 4.626 4.640 0.084 0.000 0.243 71 D C 0.014 176.525 176.300 0.352 0.000 1.572 71 D CA -0.099 54.078 54.000 0.295 0.000 1.269 71 D CB 0.224 41.109 40.800 0.142 0.000 1.023 71 D HN 0.231 nan 8.370 nan 0.000 0.280 72 N N 1.162 119.972 118.700 0.183 0.000 2.416 72 N HA 0.036 4.826 4.740 0.084 0.000 0.265 72 N C 1.156 176.678 175.510 0.020 0.000 1.195 72 N CA -0.002 53.125 53.050 0.127 0.000 0.943 72 N CB 0.466 39.002 38.487 0.082 0.000 1.115 72 N HN 0.432 nan 8.380 nan 0.000 0.481 73 I N 0.601 121.094 120.570 -0.127 0.000 3.176 73 I HA 0.008 4.228 4.170 0.084 0.000 0.275 73 I C 0.515 176.543 176.117 -0.147 0.000 1.298 73 I CA 0.796 61.913 61.300 -0.305 0.000 1.445 73 I CB -0.188 37.375 38.000 -0.728 0.000 1.075 73 I HN 0.336 nan 8.210 nan 0.000 0.482 74 N N -0.035 118.628 118.700 -0.061 0.000 2.205 74 N HA 0.267 5.058 4.740 0.084 0.000 0.201 74 N C -0.694 174.822 175.510 0.010 0.000 1.128 74 N CA -0.136 52.901 53.050 -0.022 0.000 0.867 74 N CB 1.278 39.762 38.487 -0.006 0.000 0.996 74 N HN 0.094 nan 8.380 nan 0.000 0.503 75 V N 1.360 121.288 119.914 0.023 0.000 2.686 75 V HA 0.274 4.444 4.120 0.084 0.000 0.306 75 V C -0.250 175.874 176.094 0.049 0.000 1.065 75 V CA -0.899 61.422 62.300 0.035 0.000 0.894 75 V CB 2.293 34.136 31.823 0.032 0.000 1.004 75 V HN -0.264 nan 8.190 nan 0.000 0.424 76 V N 4.354 124.297 119.914 0.048 0.000 2.405 76 V HA 0.206 4.377 4.120 0.084 0.000 0.264 76 V C 0.953 177.052 176.094 0.008 0.000 1.048 76 V CA 0.269 62.589 62.300 0.033 0.000 0.966 76 V CB 0.587 32.418 31.823 0.014 0.000 1.015 76 V HN 1.031 nan 8.190 nan 0.000 0.477 77 E N 3.413 123.617 120.200 0.006 0.000 2.447 77 E HA 0.290 4.690 4.350 0.084 0.000 0.204 77 E C 1.574 178.168 176.600 -0.011 0.000 0.977 77 E CA 0.640 57.044 56.400 0.006 0.000 0.950 77 E CB 0.849 30.563 29.700 0.024 0.000 0.975 77 E HN 0.998 nan 8.360 nan 0.000 0.496 78 G N 1.287 110.067 108.800 -0.034 0.000 2.260 78 G HA2 -0.155 3.855 3.960 0.084 0.000 0.179 78 G HA3 -0.155 3.855 3.960 0.084 0.000 0.179 78 G C 0.572 175.440 174.900 -0.053 0.000 1.002 78 G CA -0.223 44.849 45.100 -0.047 0.000 0.677 78 G HN 0.096 nan 8.290 nan 0.000 0.486 79 N N 0.673 119.347 118.700 -0.044 0.000 2.177 79 N HA 0.179 4.969 4.740 0.084 0.000 0.218 79 N C 0.039 175.518 175.510 -0.052 0.000 1.182 79 N CA 0.112 53.140 53.050 -0.037 0.000 0.882 79 N CB 0.787 39.270 38.487 -0.007 0.000 1.052 79 N HN 0.521 nan 8.380 nan 0.000 0.519 80 E N 1.187 121.324 120.200 -0.104 0.000 2.398 80 E HA 0.123 4.523 4.350 0.084 0.000 0.263 80 E C -0.153 176.317 176.600 -0.217 0.000 1.046 80 E CA 0.473 56.782 56.400 -0.152 0.000 0.908 80 E CB 0.727 30.231 29.700 -0.328 0.000 0.963 80 E HN 0.077 nan 8.360 nan 0.000 0.431 81 Q N 1.815 121.556 119.800 -0.099 0.000 2.310 81 Q HA 0.383 4.773 4.340 0.084 0.000 0.270 81 Q C -1.198 174.881 176.000 0.132 0.000 1.025 81 Q CA -0.661 55.096 55.803 -0.076 0.000 0.772 81 Q CB 1.251 29.983 28.738 -0.011 0.000 1.253 81 Q HN 0.363 nan 8.270 nan 0.000 0.450 82 F N 3.360 123.291 119.950 -0.031 0.000 2.385 82 F HA 0.541 5.102 4.527 0.057 0.000 0.360 82 F C 0.006 175.782 175.800 -0.040 0.000 1.122 82 F CA -1.267 56.709 58.000 -0.040 0.000 1.090 82 F CB 0.613 39.586 39.000 -0.044 0.000 1.150 82 F HN 0.336 nan 8.300 nan 0.000 0.472 83 I N 2.058 122.710 120.570 0.137 0.000 2.512 83 I HA 0.223 4.444 4.170 0.084 0.000 0.287 83 I C -0.134 175.984 176.117 0.001 0.000 1.069 83 I CA -0.586 60.742 61.300 0.046 0.000 1.056 83 I CB 2.062 40.071 38.000 0.016 0.000 1.229 83 I HN 0.325 nan 8.210 nan 0.000 0.429 84 S N 3.787 119.478 115.700 -0.015 0.000 2.568 84 S HA 0.370 4.890 4.470 0.084 0.000 0.282 84 S C 0.423 174.987 174.600 -0.059 0.000 1.338 84 S CA -0.594 57.582 58.200 -0.040 0.000 1.045 84 S CB 0.999 64.176 63.200 -0.038 0.000 0.873 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 2.100 124.882 122.820 -0.063 0.000 2.401 85 A HA 0.402 4.773 4.320 0.084 0.000 0.259 85 A C 1.248 178.784 177.584 -0.080 0.000 1.103 85 A CA -0.217 51.772 52.037 -0.080 0.000 0.789 85 A CB 0.152 19.120 19.000 -0.053 0.000 1.035 85 A HN 0.913 nan 8.150 nan 0.000 0.491 86 S N 1.181 116.812 115.700 -0.116 0.000 2.470 86 S HA 0.188 4.709 4.470 0.084 0.000 0.222 86 S C 0.453 175.011 174.600 -0.070 0.000 1.024 86 S CA 0.611 58.754 58.200 -0.095 0.000 0.931 86 S CB -0.302 62.826 63.200 -0.120 0.000 0.791 86 S HN 0.977 nan 8.310 nan 0.000 0.513 87 K N -0.199 120.148 120.400 -0.088 0.000 2.587 87 K HA 0.650 5.021 4.320 0.084 0.000 0.276 87 K C -1.698 174.918 176.600 0.026 0.000 0.956 87 K CA -0.623 55.655 56.287 -0.014 0.000 0.857 87 K CB 1.504 34.006 32.500 0.003 0.000 1.431 87 K HN -0.073 nan 8.250 nan 0.000 0.420 88 S N 1.744 117.515 115.700 0.118 0.000 2.513 88 S HA 0.610 5.131 4.470 0.084 0.000 0.299 88 S C -0.776 173.944 174.600 0.201 0.000 1.087 88 S CA -0.818 57.495 58.200 0.189 0.000 1.012 88 S CB 0.687 64.050 63.200 0.273 0.000 1.044 88 S HN 0.514 nan 8.310 nan 0.000 0.485 89 I N 2.620 123.333 120.570 0.239 0.000 2.448 89 I HA 0.296 4.516 4.170 0.084 0.000 0.281 89 I C -0.613 175.670 176.117 0.276 0.000 1.027 89 I CA -0.717 60.725 61.300 0.236 0.000 1.111 89 I CB 1.538 39.694 38.000 0.260 0.000 1.236 89 I HN 0.258 nan 8.210 nan 0.000 0.452 90 V N 5.127 125.127 119.914 0.144 0.000 2.686 90 V HA 0.038 4.208 4.120 0.084 0.000 0.295 90 V C 0.816 176.987 176.094 0.129 0.000 1.055 90 V CA -0.298 62.053 62.300 0.085 0.000 1.050 90 V CB 0.746 32.533 31.823 -0.060 0.000 0.984 90 V HN 0.610 nan 8.190 nan 0.000 0.482 91 H N 7.751 126.757 119.070 -0.107 0.000 3.064 91 H HA -0.001 4.605 4.556 0.082 0.000 0.329 91 H C -1.398 173.832 175.328 -0.165 0.000 1.020 91 H CA -0.854 54.939 56.048 -0.426 0.000 1.402 91 H CB 1.486 30.848 29.762 -0.667 0.000 1.379 91 H HN 0.423 nan 8.280 nan 0.000 0.594 92 P HA -0.097 nan 4.420 nan 0.000 0.219 92 P C 0.695 178.007 177.300 0.021 0.000 1.146 92 P CA 0.994 64.003 63.100 -0.152 0.000 0.808 92 P CB 0.400 31.978 31.700 -0.203 0.000 0.779 93 S N -2.104 113.735 115.700 0.233 0.000 2.568 93 S HA 0.087 4.608 4.470 0.084 0.000 0.232 93 S C 0.231 174.933 174.600 0.170 0.000 0.975 93 S CA -0.606 57.716 58.200 0.204 0.000 0.949 93 S CB -0.760 62.566 63.200 0.210 0.000 0.829 93 S HN 0.094 nan 8.310 nan 0.000 0.479 94 Y N 4.130 124.467 120.300 0.062 0.000 2.721 94 Y HA 0.179 4.783 4.550 0.089 0.000 0.329 94 Y C 0.159 176.049 175.900 -0.016 0.000 1.211 94 Y CA -0.446 57.648 58.100 -0.010 0.000 1.512 94 Y CB 0.122 38.577 38.460 -0.008 0.000 1.249 94 Y HN 0.072 nan 8.280 nan 0.000 0.549 95 N N 3.822 122.191 118.700 -0.552 0.000 2.479 95 N HA 0.071 4.861 4.740 0.084 0.000 0.261 95 N C 0.261 175.236 175.510 -0.892 0.000 0.979 95 N CA 0.294 52.989 53.050 -0.591 0.000 0.930 95 N CB 1.382 39.701 38.487 -0.279 0.000 1.172 95 N HN 0.770 nan 8.380 nan 0.000 0.499 96 S N 2.825 117.977 115.700 -0.914 0.000 2.481 96 S HA -0.045 4.476 4.470 0.084 0.000 0.231 96 S C 1.121 175.541 174.600 -0.301 0.000 0.996 96 S CA 0.631 58.465 58.200 -0.611 0.000 0.942 96 S CB -0.194 62.848 63.200 -0.263 0.000 0.768 96 S HN 0.649 nan 8.310 nan 0.000 0.520 97 N N 1.494 120.024 118.700 -0.283 0.000 2.173 97 N HA -0.047 4.743 4.740 0.084 0.000 0.184 97 N C 1.794 177.144 175.510 -0.266 0.000 1.025 97 N CA 1.601 54.518 53.050 -0.222 0.000 0.852 97 N CB -0.220 38.163 38.487 -0.174 0.000 0.998 97 N HN 0.710 nan 8.380 nan 0.000 0.427 98 T N -1.429 112.962 114.554 -0.272 0.000 3.037 98 T HA 0.238 4.638 4.350 0.084 0.000 0.251 98 T C 0.958 175.456 174.700 -0.337 0.000 1.079 98 T CA -0.097 61.829 62.100 -0.290 0.000 1.067 98 T CB -0.044 68.710 68.868 -0.191 0.000 0.948 98 T HN 0.174 nan 8.240 nan 0.000 0.496 99 L N -0.093 120.970 121.223 -0.266 0.000 4.429 99 L HA -0.178 4.213 4.340 0.084 0.000 0.422 99 L C 0.175 177.078 176.870 0.054 0.000 1.149 99 L CA 0.146 54.940 54.840 -0.075 0.000 0.972 99 L CB -2.426 39.528 42.059 -0.176 0.000 2.059 99 L HN 0.378 nan 8.230 nan 0.000 0.870 100 N N 2.174 120.862 118.700 -0.021 0.000 2.492 100 N HA 0.081 4.872 4.740 0.084 0.000 0.262 100 N C 0.744 176.309 175.510 0.091 0.000 1.202 100 N CA 0.746 53.822 53.050 0.042 0.000 0.926 100 N CB 0.259 38.744 38.487 -0.004 0.000 1.078 100 N HN 0.249 nan 8.380 nan 0.000 0.454 101 N N 0.988 119.737 118.700 0.081 0.000 2.756 101 N HA -0.221 4.570 4.740 0.084 0.000 0.248 101 N C -1.284 174.195 175.510 -0.052 0.000 1.062 101 N CA 0.417 53.416 53.050 -0.084 0.000 0.696 101 N CB -1.103 37.252 38.487 -0.221 0.000 0.946 101 N HN 0.644 nan 8.380 nan 0.000 0.548 102 D N 1.346 121.764 120.400 0.030 0.000 2.545 102 D HA 0.407 5.097 4.640 0.084 0.000 0.227 102 D C 0.026 176.219 176.300 -0.179 0.000 1.150 102 D CA 0.143 54.149 54.000 0.009 0.000 1.046 102 D CB -0.240 40.686 40.800 0.209 0.000 1.098 102 D HN 0.500 nan 8.370 nan 0.000 0.502 103 I N 2.005 122.390 120.570 -0.307 0.000 2.775 103 I HA 0.400 4.621 4.170 0.084 0.000 0.295 103 I C -1.827 174.239 176.117 -0.086 0.000 1.287 103 I CA -0.821 60.339 61.300 -0.233 0.000 1.029 103 I CB 1.753 39.491 38.000 -0.437 0.000 1.282 103 I HN 0.128 nan 8.210 nan 0.000 0.426 104 M N 7.600 127.245 119.600 0.074 0.000 2.470 104 M HA 0.544 5.075 4.480 0.084 0.000 0.285 104 M C -2.240 174.220 176.300 0.267 0.000 1.213 104 M CA -0.626 54.794 55.300 0.200 0.000 0.901 104 M CB 2.302 34.958 32.600 0.093 0.000 1.718 104 M HN 0.530 nan 8.290 nan 0.000 0.469 105 L N 4.648 126.067 121.223 0.326 0.000 2.325 105 L HA 0.638 5.029 4.340 0.084 0.000 0.278 105 L C -1.064 176.014 176.870 0.346 0.000 1.023 105 L CA -0.655 54.371 54.840 0.310 0.000 0.811 105 L CB 1.995 44.165 42.059 0.186 0.000 1.249 105 L HN 0.656 nan 8.230 nan 0.000 0.431 106 I N 3.028 123.786 120.570 0.313 0.000 2.436 106 I HA 0.334 4.554 4.170 0.084 0.000 0.289 106 I C -0.339 175.712 176.117 -0.111 0.000 1.010 106 I CA -0.620 60.753 61.300 0.120 0.000 1.098 106 I CB 1.974 40.016 38.000 0.070 0.000 1.266 106 I HN 0.496 nan 8.210 nan 0.000 0.434 107 K N 6.946 127.044 120.400 -0.503 0.000 2.201 107 K HA 0.562 4.932 4.320 0.084 0.000 0.278 107 K C -0.887 175.411 176.600 -0.502 0.000 1.027 107 K CA -0.578 55.090 56.287 -1.032 0.000 0.909 107 K CB 1.030 32.646 32.500 -1.473 0.000 1.062 107 K HN 0.554 nan 8.250 nan 0.000 0.465 108 L N 4.779 125.740 121.223 -0.437 0.000 2.371 108 L HA 0.171 4.562 4.340 0.084 0.000 0.272 108 L C 1.431 178.176 176.870 -0.208 0.000 1.124 108 L CA -0.281 54.419 54.840 -0.235 0.000 0.816 108 L CB 0.875 42.840 42.059 -0.157 0.000 1.129 108 L HN 0.726 nan 8.230 nan 0.000 0.448 109 K N 0.849 121.169 120.400 -0.133 0.000 2.147 109 K HA -0.083 4.287 4.320 0.084 0.000 0.205 109 K C 0.543 177.093 176.600 -0.082 0.000 1.049 109 K CA 1.107 57.334 56.287 -0.100 0.000 0.936 109 K CB 0.104 32.565 32.500 -0.066 0.000 0.722 109 K HN 0.787 nan 8.250 nan 0.000 0.446 110 S N -1.053 114.604 115.700 -0.072 0.000 2.595 110 S HA 0.636 5.156 4.470 0.084 0.000 0.281 110 S C -0.764 173.805 174.600 -0.052 0.000 1.117 110 S CA -1.192 56.976 58.200 -0.052 0.000 0.873 110 S CB 2.088 65.269 63.200 -0.032 0.000 1.108 110 S HN 0.117 nan 8.310 nan 0.000 0.477 111 A N 1.376 124.175 122.820 -0.035 0.000 2.477 111 A HA 0.667 5.037 4.320 0.084 0.000 0.246 111 A C 0.812 178.391 177.584 -0.008 0.000 1.078 111 A CA -0.070 51.955 52.037 -0.020 0.000 0.770 111 A CB -0.643 18.355 19.000 -0.003 0.000 1.011 111 A HN 1.687 nan 8.150 nan 0.000 0.494 112 A N 2.413 125.234 122.820 0.002 0.000 2.483 112 A HA 0.447 4.817 4.320 0.084 0.000 0.238 112 A C 0.878 178.471 177.584 0.015 0.000 1.070 112 A CA 0.484 52.528 52.037 0.013 0.000 0.770 112 A CB 0.009 19.026 19.000 0.028 0.000 1.008 112 A HN 1.414 nan 8.150 nan 0.000 0.497 113 S N 2.174 117.880 115.700 0.010 0.000 2.422 113 S HA 0.412 4.932 4.470 0.084 0.000 0.283 113 S C -0.161 174.450 174.600 0.017 0.000 1.163 113 S CA -0.513 57.692 58.200 0.009 0.000 1.054 113 S CB -0.870 62.330 63.200 -0.001 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.499 114 L N 5.830 127.067 121.223 0.024 0.000 2.305 114 L HA 0.472 4.862 4.340 0.084 0.000 0.281 114 L C 0.305 177.190 176.870 0.026 0.000 1.085 114 L CA -0.564 54.295 54.840 0.032 0.000 0.813 114 L CB 0.478 42.561 42.059 0.040 0.000 1.157 114 L HN 0.811 nan 8.230 nan 0.000 0.436 115 N N -0.808 117.909 118.700 0.028 0.000 3.344 115 N HA 0.170 4.960 4.740 0.084 0.000 0.296 115 N C 0.321 175.847 175.510 0.027 0.000 1.571 115 N CA -0.262 52.801 53.050 0.022 0.000 0.844 115 N CB 0.504 38.999 38.487 0.013 0.000 1.718 115 N HN 0.300 nan 8.380 nan 0.000 0.589 116 S N -0.923 114.790 115.700 0.022 0.000 2.442 116 S HA -0.058 4.462 4.470 0.084 0.000 0.236 116 S C 1.180 175.794 174.600 0.024 0.000 1.007 116 S CA 0.678 58.892 58.200 0.024 0.000 0.965 116 S CB -0.404 62.807 63.200 0.018 0.000 0.773 116 S HN 0.561 nan 8.310 nan 0.000 0.504 117 R N -0.064 120.448 120.500 0.019 0.000 2.308 117 R HA 0.358 4.749 4.340 0.084 0.000 0.202 117 R C -0.745 175.567 176.300 0.020 0.000 0.898 117 R CA 0.130 56.238 56.100 0.014 0.000 1.046 117 R CB 0.835 31.142 30.300 0.011 0.000 1.026 117 R HN 0.260 nan 8.270 nan 0.000 0.512 118 V N 1.195 121.127 119.914 0.031 0.000 2.419 118 V HA 0.636 4.807 4.120 0.084 0.000 0.287 118 V C -0.800 175.331 176.094 0.061 0.000 1.017 118 V CA -0.772 61.555 62.300 0.045 0.000 0.844 118 V CB 1.388 33.235 31.823 0.040 0.000 1.011 118 V HN 0.176 nan 8.190 nan 0.000 0.429 119 A N 3.387 126.260 122.820 0.089 0.000 2.549 119 A HA 0.902 5.273 4.320 0.084 0.000 0.297 119 A C -0.089 177.587 177.584 0.154 0.000 1.061 119 A CA -0.427 51.674 52.037 0.107 0.000 0.690 119 A CB 1.958 21.022 19.000 0.108 0.000 1.287 119 A HN 0.926 nan 8.150 nan 0.000 0.402 120 S N 0.430 116.205 115.700 0.125 0.000 2.603 120 S HA 0.618 5.139 4.470 0.084 0.000 0.268 120 S C -0.107 174.555 174.600 0.103 0.000 1.317 120 S CA -0.265 58.009 58.200 0.124 0.000 1.012 120 S CB 0.854 64.106 63.200 0.086 0.000 0.926 120 S HN 1.169 nan 8.310 nan 0.000 0.539 121 I N 1.291 121.881 120.570 0.033 0.000 2.412 121 I HA 0.404 4.624 4.170 0.084 0.000 0.296 121 I C -0.039 176.027 176.117 -0.085 0.000 0.987 121 I CA -0.173 61.046 61.300 -0.135 0.000 1.180 121 I CB 1.662 39.347 38.000 -0.524 0.000 1.340 121 I HN 0.781 nan 8.210 nan 0.000 0.455 122 S N 6.789 122.441 115.700 -0.081 0.000 2.562 122 S HA 0.360 4.880 4.470 0.084 0.000 0.281 122 S C -0.003 174.566 174.600 -0.050 0.000 1.333 122 S CA -0.433 57.738 58.200 -0.048 0.000 1.052 122 S CB 0.158 63.335 63.200 -0.039 0.000 0.884 122 S HN 0.464 nan 8.310 nan 0.000 0.506 123 L N 4.244 125.453 121.223 -0.024 0.000 2.436 123 L HA 0.337 4.727 4.340 0.084 0.000 0.265 123 L C -1.863 175.002 176.870 -0.009 0.000 1.168 123 L CA -1.948 52.889 54.840 -0.006 0.000 0.815 123 L CB 0.045 42.108 42.059 0.008 0.000 1.109 123 L HN 0.388 nan 8.230 nan 0.000 0.462 124 P HA 0.103 nan 4.420 nan 0.000 0.274 124 P C 0.131 177.428 177.300 -0.004 0.000 1.237 124 P CA -0.363 62.732 63.100 -0.008 0.000 0.793 124 P CB 0.760 32.456 31.700 -0.006 0.000 0.977 125 T N -3.229 111.318 114.554 -0.012 0.000 3.014 125 T HA 0.192 4.592 4.350 0.084 0.000 0.250 125 T C 0.657 175.349 174.700 -0.014 0.000 1.060 125 T CA 0.144 62.238 62.100 -0.010 0.000 1.040 125 T CB -0.275 68.586 68.868 -0.012 0.000 0.971 125 T HN 0.585 nan 8.240 nan 0.000 0.497 126 S N -0.354 115.333 115.700 -0.021 0.000 2.579 126 S HA 0.606 5.126 4.470 0.084 0.000 0.272 126 S C -0.394 174.182 174.600 -0.040 0.000 1.141 126 S CA -1.025 57.158 58.200 -0.028 0.000 0.843 126 S CB 0.955 64.137 63.200 -0.030 0.000 1.122 126 S HN 0.345 nan 8.310 nan 0.000 0.468 127 c N 2.065 120.637 118.600 -0.048 0.000 2.657 127 c HA 0.751 5.371 4.570 0.084 0.000 0.404 127 c C 1.419 175.445 174.090 -0.106 0.000 1.291 127 c CA -0.009 56.275 56.329 -0.075 0.000 2.218 127 c CB -0.421 42.047 42.510 -0.070 0.000 2.687 127 c HN 1.060 nan 8.230 nan 0.000 0.634 128 A N 2.521 125.241 122.820 -0.168 0.000 2.286 128 A HA 0.637 5.007 4.320 0.084 0.000 0.286 128 A C 0.173 177.640 177.584 -0.195 0.000 1.097 128 A CA -0.143 51.783 52.037 -0.186 0.000 0.821 128 A CB 0.327 19.181 19.000 -0.242 0.000 1.076 128 A HN 0.886 nan 8.150 nan 0.000 0.490 129 S N 0.014 115.624 115.700 -0.150 0.000 2.651 129 S HA 0.631 5.151 4.470 0.084 0.000 0.291 129 S C 0.424 174.949 174.600 -0.125 0.000 1.141 129 S CA -0.093 58.035 58.200 -0.120 0.000 1.027 129 S CB 1.529 64.682 63.200 -0.078 0.000 1.043 129 S HN 1.365 nan 8.310 nan 0.000 0.530 130 A N 0.738 123.502 122.820 -0.094 0.000 2.587 130 A HA 0.446 4.817 4.320 0.084 0.000 0.235 130 A C 1.523 179.070 177.584 -0.061 0.000 1.044 130 A CA 0.631 52.627 52.037 -0.068 0.000 0.754 130 A CB -1.181 17.797 19.000 -0.037 0.000 0.968 130 A HN 1.889 nan 8.150 nan 0.000 0.509 131 G N 1.695 110.459 108.800 -0.061 0.000 2.234 131 G HA2 -0.210 3.800 3.960 0.084 0.000 0.235 131 G HA3 -0.210 3.800 3.960 0.084 0.000 0.235 131 G C 0.503 175.369 174.900 -0.056 0.000 0.997 131 G CA 0.389 45.458 45.100 -0.052 0.000 0.623 131 G HN 1.322 nan 8.290 nan 0.000 0.514 132 T N 1.612 116.121 114.554 -0.074 0.000 2.888 132 T HA 0.405 4.805 4.350 0.084 0.000 0.301 132 T C 0.383 175.044 174.700 -0.065 0.000 1.001 132 T CA 0.658 62.715 62.100 -0.072 0.000 1.147 132 T CB 1.515 70.323 68.868 -0.100 0.000 0.931 132 T HN 0.582 nan 8.240 nan 0.000 0.541 133 Q N 1.691 121.467 119.800 -0.041 0.000 2.288 133 Q HA 0.428 4.819 4.340 0.084 0.000 0.254 133 Q C -1.086 174.901 176.000 -0.022 0.000 0.932 133 Q CA -0.472 55.317 55.803 -0.024 0.000 0.902 133 Q CB 0.423 29.164 28.738 0.004 0.000 1.203 133 Q HN 0.793 nan 8.270 nan 0.000 0.415 134 c N 2.820 121.411 118.600 -0.016 0.000 2.971 134 c HA 0.628 5.248 4.570 0.084 0.000 0.310 134 c C -1.175 172.927 174.090 0.020 0.000 1.285 134 c CA -1.000 55.322 56.329 -0.012 0.000 1.593 134 c CB 1.304 43.788 42.510 -0.043 0.000 2.076 134 c HN 0.880 nan 8.230 nan 0.000 0.472 135 L N 2.163 123.406 121.223 0.033 0.000 2.305 135 L HA 0.737 5.127 4.340 0.084 0.000 0.284 135 L C -0.870 176.018 176.870 0.030 0.000 1.013 135 L CA 0.012 54.887 54.840 0.058 0.000 0.819 135 L CB 0.443 42.559 42.059 0.095 0.000 1.227 135 L HN 0.582 nan 8.230 nan 0.000 0.417 136 I N 4.240 124.812 120.570 0.003 0.000 2.441 136 I HA 0.647 4.867 4.170 0.084 0.000 0.295 136 I C -0.330 175.759 176.117 -0.046 0.000 0.994 136 I CA -0.312 60.980 61.300 -0.015 0.000 1.144 136 I CB 1.993 39.980 38.000 -0.023 0.000 1.314 136 I HN 0.742 nan 8.210 nan 0.000 0.445 137 S N 3.242 118.911 115.700 -0.052 0.000 2.579 137 S HA 1.006 5.526 4.470 0.084 0.000 0.272 137 S C -0.558 173.939 174.600 -0.172 0.000 1.141 137 S CA -0.670 57.428 58.200 -0.169 0.000 0.843 137 S CB 2.437 65.497 63.200 -0.233 0.000 1.122 137 S HN 1.150 nan 8.310 nan 0.000 0.468 138 G N -0.193 108.414 108.800 -0.323 0.000 2.313 138 G HA2 0.373 4.384 3.960 0.084 0.000 0.296 138 G HA3 0.373 4.384 3.960 0.084 0.000 0.296 138 G C -1.490 173.196 174.900 -0.356 0.000 1.356 138 G CA -0.782 44.151 45.100 -0.279 0.000 0.833 138 G HN 0.644 nan 8.290 nan 0.000 0.552 139 W N 1.271 122.536 121.300 -0.059 0.000 3.067 139 W HA 0.411 5.086 4.660 0.025 0.000 0.417 139 W C 1.033 177.582 176.519 0.051 0.000 1.029 139 W CA -0.117 57.155 57.345 -0.122 0.000 1.992 139 W CB 0.875 30.058 29.460 -0.460 0.000 1.122 139 W HN 0.808 nan 8.180 nan 0.000 0.681 140 G N 1.126 110.082 108.800 0.260 0.000 2.621 140 G HA2 -0.057 3.953 3.960 0.084 0.000 0.271 140 G HA3 -0.057 3.953 3.960 0.084 0.000 0.271 140 G C 0.106 174.982 174.900 -0.040 0.000 1.236 140 G CA -0.418 44.836 45.100 0.256 0.000 0.958 140 G HN -0.062 nan 8.290 nan 0.000 0.512 141 N N -0.730 117.764 118.700 -0.344 0.000 2.293 141 N HA -0.044 4.747 4.740 0.084 0.000 0.253 141 N C 1.536 176.888 175.510 -0.263 0.000 1.248 141 N CA 0.865 53.526 53.050 -0.647 0.000 0.845 141 N CB 0.877 39.060 38.487 -0.506 0.000 1.073 141 N HN 0.495 nan 8.380 nan 0.000 0.464 142 T N -0.868 113.547 114.554 -0.230 0.000 3.069 142 T HA 0.228 4.629 4.350 0.084 0.000 0.252 142 T C 0.211 174.864 174.700 -0.079 0.000 1.053 142 T CA 0.027 62.060 62.100 -0.111 0.000 0.964 142 T CB 0.266 69.088 68.868 -0.077 0.000 1.005 142 T HN 0.196 nan 8.240 nan 0.000 0.532 143 K N 1.891 122.233 120.400 -0.096 0.000 2.207 143 K HA 0.493 4.863 4.320 0.084 0.000 0.255 143 K C 0.830 177.408 176.600 -0.036 0.000 0.941 143 K CA -0.313 55.942 56.287 -0.053 0.000 0.825 143 K CB 1.926 34.398 32.500 -0.046 0.000 1.119 143 K HN 0.214 nan 8.250 nan 0.000 0.430 144 S N -0.741 114.951 115.700 -0.013 0.000 2.503 144 S HA -0.010 4.510 4.470 0.084 0.000 0.217 144 S C 1.633 176.238 174.600 0.009 0.000 0.999 144 S CA 0.466 58.667 58.200 0.003 0.000 0.914 144 S CB 0.325 63.531 63.200 0.010 0.000 0.782 144 S HN 0.476 nan 8.310 nan 0.000 0.520 145 S N 0.918 116.620 115.700 0.004 0.000 2.738 145 S HA 0.513 5.034 4.470 0.084 0.000 0.216 145 S C 1.321 175.928 174.600 0.011 0.000 0.968 145 S CA 0.412 58.618 58.200 0.010 0.000 0.879 145 S CB -0.576 62.630 63.200 0.009 0.000 0.837 145 S HN 0.648 nan 8.310 nan 0.000 0.622 146 G N 0.301 109.105 108.800 0.006 0.000 2.624 146 G HA2 0.464 4.474 3.960 0.084 0.000 0.217 146 G HA3 0.464 4.474 3.960 0.084 0.000 0.217 146 G C -0.966 173.938 174.900 0.006 0.000 1.506 146 G CA 0.047 45.154 45.100 0.012 0.000 1.072 146 G HN 0.436 nan 8.290 nan 0.000 0.568 147 T N -0.399 114.163 114.554 0.014 0.000 3.011 147 T HA 0.556 4.956 4.350 0.084 0.000 0.303 147 T C -1.060 173.649 174.700 0.015 0.000 0.997 147 T CA -0.235 61.873 62.100 0.013 0.000 1.007 147 T CB 1.428 70.368 68.868 0.119 0.000 1.017 147 T HN 0.593 nan 8.240 nan 0.000 0.443 148 S N 2.864 118.509 115.700 -0.092 0.000 2.689 148 S HA 0.569 5.089 4.470 0.084 0.000 0.274 148 S C -1.783 172.729 174.600 -0.145 0.000 1.176 148 S CA -0.583 57.601 58.200 -0.026 0.000 1.014 148 S CB 0.501 63.693 63.200 -0.014 0.000 1.071 148 S HN 0.564 nan 8.310 nan 0.000 0.478 149 Y N 4.968 125.301 120.300 0.055 0.000 2.328 149 Y HA 0.472 5.070 4.550 0.081 0.000 0.337 149 Y C -1.593 174.350 175.900 0.071 0.000 1.008 149 Y CA -1.497 56.647 58.100 0.073 0.000 1.129 149 Y CB 1.128 39.637 38.460 0.083 0.000 1.185 149 Y HN 0.511 nan 8.280 nan 0.000 0.476 150 P HA 0.131 nan 4.420 nan 0.000 0.276 150 P C -0.429 176.997 177.300 0.209 0.000 1.244 150 P CA -0.251 62.938 63.100 0.149 0.000 0.801 150 P CB 1.701 33.460 31.700 0.099 0.000 1.006 151 D N -0.487 120.014 120.400 0.168 0.000 2.277 151 D HA 0.020 4.711 4.640 0.084 0.000 0.209 151 D C 0.853 177.327 176.300 0.291 0.000 0.970 151 D CA 0.824 54.922 54.000 0.164 0.000 0.874 151 D CB 0.335 41.191 40.800 0.095 0.000 0.982 151 D HN 0.266 nan 8.370 nan 0.000 0.504 152 V N -0.264 119.799 119.914 0.249 0.000 2.973 152 V HA 0.416 4.586 4.120 0.084 0.000 0.314 152 V C 0.051 176.177 176.094 0.053 0.000 1.066 152 V CA -1.217 61.229 62.300 0.243 0.000 1.021 152 V CB 1.740 33.623 31.823 0.100 0.000 1.076 152 V HN -0.127 nan 8.190 nan 0.000 0.462 153 L N 3.094 124.211 121.223 -0.177 0.000 2.410 153 L HA 0.423 4.813 4.340 0.084 0.000 0.273 153 L C 0.182 176.759 176.870 -0.488 0.000 1.152 153 L CA 0.589 54.959 54.840 -0.783 0.000 0.855 153 L CB -0.020 41.546 42.059 -0.821 0.000 1.129 153 L HN 0.744 nan 8.230 nan 0.000 0.463 154 K N 4.025 124.117 120.400 -0.514 0.000 2.156 154 K HA 0.549 4.920 4.320 0.084 0.000 0.250 154 K C -1.119 175.213 176.600 -0.447 0.000 0.955 154 K CA -0.439 55.617 56.287 -0.385 0.000 0.855 154 K CB 1.727 34.077 32.500 -0.251 0.000 1.101 154 K HN 0.607 nan 8.250 nan 0.000 0.434 155 c N 1.588 119.829 118.600 -0.599 0.000 2.802 155 c HA 0.651 5.271 4.570 0.084 0.000 0.307 155 c C -1.123 172.640 174.090 -0.545 0.000 1.222 155 c CA -0.820 55.104 56.329 -0.675 0.000 1.580 155 c CB 1.431 43.306 42.510 -1.058 0.000 2.119 155 c HN 0.737 nan 8.230 nan 0.000 0.479 156 L N 2.828 123.945 121.223 -0.177 0.000 2.470 156 L HA 0.525 4.915 4.340 0.084 0.000 0.268 156 L C -0.871 176.101 176.870 0.170 0.000 0.964 156 L CA -0.171 54.716 54.840 0.077 0.000 0.839 156 L CB 1.147 43.254 42.059 0.081 0.000 1.276 156 L HN 0.613 nan 8.230 nan 0.000 0.403 157 K N 4.133 124.703 120.400 0.283 0.000 2.227 157 K HA 0.844 5.215 4.320 0.084 0.000 0.280 157 K C -0.844 175.901 176.600 0.241 0.000 1.041 157 K CA -0.322 56.093 56.287 0.213 0.000 0.905 157 K CB 1.492 34.106 32.500 0.190 0.000 1.068 157 K HN 0.725 nan 8.250 nan 0.000 0.470 158 A N 4.305 127.200 122.820 0.125 0.000 2.549 158 A HA 0.571 4.941 4.320 0.084 0.000 0.297 158 A C -2.806 174.716 177.584 -0.104 0.000 1.061 158 A CA -1.533 50.507 52.037 0.004 0.000 0.690 158 A CB 1.513 20.512 19.000 -0.002 0.000 1.287 158 A HN 0.437 nan 8.150 nan 0.000 0.402 159 P HA 0.454 nan 4.420 nan 0.000 0.282 159 P C -0.463 176.767 177.300 -0.117 0.000 1.249 159 P CA -0.215 62.795 63.100 -0.150 0.000 0.806 159 P CB 0.787 32.388 31.700 -0.165 0.000 0.984 160 I N 2.558 123.084 120.570 -0.072 0.000 2.648 160 I HA 0.026 4.246 4.170 0.084 0.000 0.284 160 I C 0.947 177.053 176.117 -0.018 0.000 1.153 160 I CA 0.031 61.319 61.300 -0.021 0.000 1.426 160 I CB -0.025 37.888 38.000 -0.146 0.000 1.381 160 I HN 0.130 nan 8.210 nan 0.000 0.571 161 L N 5.315 126.566 121.223 0.047 0.000 2.399 161 L HA 0.315 4.706 4.340 0.084 0.000 0.265 161 L C 0.679 177.573 176.870 0.039 0.000 1.089 161 L CA -0.664 54.192 54.840 0.027 0.000 0.802 161 L CB 1.344 43.427 42.059 0.040 0.000 1.180 161 L HN 0.685 nan 8.230 nan 0.000 0.454 162 S N -0.765 114.948 115.700 0.021 0.000 2.568 162 S HA -0.007 4.514 4.470 0.084 0.000 0.282 162 S C 0.522 175.151 174.600 0.048 0.000 1.338 162 S CA -0.664 57.550 58.200 0.023 0.000 1.045 162 S CB 0.835 64.043 63.200 0.013 0.000 0.873 162 S HN 0.579 nan 8.310 nan 0.000 0.516 163 D N 1.848 122.277 120.400 0.049 0.000 2.149 163 D HA -0.123 4.567 4.640 0.084 0.000 0.198 163 D C 2.298 178.634 176.300 0.060 0.000 0.990 163 D CA 1.889 55.929 54.000 0.067 0.000 0.839 163 D CB -0.645 40.189 40.800 0.057 0.000 0.948 163 D HN 0.766 nan 8.370 nan 0.000 0.460 164 S N 0.345 116.070 115.700 0.042 0.000 2.368 164 S HA -0.164 4.356 4.470 0.084 0.000 0.224 164 S C 2.130 176.753 174.600 0.037 0.000 1.029 164 S CA 1.620 59.843 58.200 0.037 0.000 0.988 164 S CB -0.537 62.678 63.200 0.025 0.000 0.838 164 S HN 0.293 nan 8.310 nan 0.000 0.462 165 S N 0.660 116.380 115.700 0.033 0.000 2.402 165 S HA -0.106 4.414 4.470 0.084 0.000 0.229 165 S C 2.123 176.746 174.600 0.038 0.000 1.021 165 S CA 0.757 58.972 58.200 0.025 0.000 0.974 165 S CB -1.327 61.883 63.200 0.016 0.000 0.800 165 S HN 0.684 nan 8.310 nan 0.000 0.484 166 c N 2.528 121.170 118.600 0.069 0.000 2.436 166 c HA 0.027 4.648 4.570 0.084 0.000 0.277 166 c C 2.776 176.954 174.090 0.147 0.000 1.241 166 c CA 1.167 57.565 56.329 0.115 0.000 1.721 166 c CB -1.135 41.450 42.510 0.124 0.000 2.043 166 c HN 0.629 nan 8.230 nan 0.000 0.472 167 K N 0.603 121.074 120.400 0.117 0.000 2.097 167 K HA -0.098 4.272 4.320 0.084 0.000 0.206 167 K C 2.163 178.818 176.600 0.092 0.000 1.049 167 K CA 1.702 58.062 56.287 0.122 0.000 0.933 167 K CB -0.455 32.100 32.500 0.092 0.000 0.717 167 K HN 0.463 nan 8.250 nan 0.000 0.442 168 S N 1.170 116.901 115.700 0.050 0.000 2.382 168 S HA -0.105 4.416 4.470 0.084 0.000 0.228 168 S C 2.152 176.735 174.600 -0.027 0.000 1.027 168 S CA 1.159 59.369 58.200 0.016 0.000 0.991 168 S CB -0.144 63.059 63.200 0.004 0.000 0.823 168 S HN 0.441 nan 8.310 nan 0.000 0.469 169 A N 0.036 122.814 122.820 -0.070 0.000 1.929 169 A HA 0.054 4.425 4.320 0.084 0.000 0.216 169 A C 0.406 177.740 177.584 -0.417 0.000 1.176 169 A CA 0.931 52.800 52.037 -0.279 0.000 0.628 169 A CB -0.276 18.500 19.000 -0.375 0.000 0.816 169 A HN 0.529 nan 8.150 nan 0.000 0.444 170 Y N -0.361 119.974 120.300 0.060 0.000 2.658 170 Y HA 0.343 4.943 4.550 0.085 0.000 0.362 170 Y C -2.710 173.256 175.900 0.110 0.000 1.017 170 Y CA -3.305 54.867 58.100 0.119 0.000 1.134 170 Y CB 0.331 38.910 38.460 0.198 0.000 1.144 170 Y HN 0.100 nan 8.280 nan 0.000 0.655 171 P HA 0.084 nan 4.420 nan 0.000 0.262 171 P C 1.051 178.428 177.300 0.128 0.000 1.182 171 P CA 1.402 64.575 63.100 0.121 0.000 0.761 171 P CB 0.802 32.545 31.700 0.072 0.000 0.795 172 G N 2.607 111.469 108.800 0.105 0.000 2.162 172 G HA2 -0.307 3.704 3.960 0.084 0.000 0.260 172 G HA3 -0.307 3.704 3.960 0.084 0.000 0.260 172 G C 0.712 175.661 174.900 0.082 0.000 0.976 172 G CA 0.180 45.326 45.100 0.076 0.000 0.655 172 G HN 0.592 nan 8.290 nan 0.000 0.533 173 Q N -1.056 118.832 119.800 0.147 0.000 2.245 173 Q HA 0.306 4.697 4.340 0.084 0.000 0.250 173 Q C 0.515 176.655 176.000 0.234 0.000 0.830 173 Q CA -0.145 55.752 55.803 0.156 0.000 0.950 173 Q CB 1.028 29.905 28.738 0.232 0.000 1.124 173 Q HN 0.496 nan 8.270 nan 0.000 0.502 174 I N 2.953 123.657 120.570 0.223 0.000 2.304 174 I HA 0.134 4.354 4.170 0.084 0.000 0.291 174 I C 0.908 177.108 176.117 0.139 0.000 1.018 174 I CA 0.176 61.597 61.300 0.203 0.000 1.260 174 I CB 0.631 38.734 38.000 0.173 0.000 1.390 174 I HN 0.045 nan 8.210 nan 0.000 0.475 175 T N 1.593 116.228 114.554 0.135 0.000 2.884 175 T HA 0.231 4.631 4.350 0.084 0.000 0.277 175 T C 1.264 176.021 174.700 0.096 0.000 0.976 175 T CA -0.194 61.963 62.100 0.095 0.000 0.956 175 T CB 1.192 70.108 68.868 0.080 0.000 1.113 175 T HN 0.570 nan 8.240 nan 0.000 0.554 176 S N 0.125 115.866 115.700 0.068 0.000 2.547 176 S HA -0.050 4.470 4.470 0.084 0.000 0.235 176 S C 0.997 175.641 174.600 0.073 0.000 0.980 176 S CA 0.175 58.410 58.200 0.059 0.000 0.941 176 S CB -0.642 62.573 63.200 0.024 0.000 0.763 176 S HN 0.702 nan 8.310 nan 0.000 0.532 177 N N 0.790 119.550 118.700 0.100 0.000 2.251 177 N HA 0.371 5.162 4.740 0.084 0.000 0.217 177 N C -0.469 175.171 175.510 0.216 0.000 1.124 177 N CA 0.239 53.382 53.050 0.155 0.000 0.843 177 N CB 0.304 38.901 38.487 0.185 0.000 1.024 177 N HN 0.519 nan 8.380 nan 0.000 0.501 178 M N 0.331 120.043 119.600 0.188 0.000 2.518 178 M HA 0.450 4.981 4.480 0.084 0.000 0.300 178 M C -1.240 175.188 176.300 0.213 0.000 1.175 178 M CA -1.012 54.374 55.300 0.145 0.000 0.890 178 M CB 2.557 35.223 32.600 0.110 0.000 1.710 178 M HN -0.042 nan 8.290 nan 0.000 0.453 179 F N -0.742 119.250 119.950 0.070 0.000 2.629 179 F HA 0.865 5.440 4.527 0.081 0.000 0.316 179 F C -1.432 174.411 175.800 0.073 0.000 1.081 179 F CA -1.201 56.836 58.000 0.062 0.000 0.954 179 F CB 0.883 39.921 39.000 0.063 0.000 1.337 179 F HN 0.480 nan 8.300 nan 0.000 0.474 180 c N 2.188 120.942 118.600 0.257 0.000 2.366 180 c HA 0.960 5.581 4.570 0.084 0.000 0.345 180 c C 0.176 174.468 174.090 0.338 0.000 1.209 180 c CA -0.015 56.414 56.329 0.166 0.000 2.050 180 c CB 0.441 43.021 42.510 0.116 0.000 2.359 180 c HN 1.072 nan 8.230 nan 0.000 0.527 181 A N 1.968 124.978 122.820 0.317 0.000 2.515 181 A HA 0.985 5.355 4.320 0.084 0.000 0.298 181 A C -0.048 177.597 177.584 0.103 0.000 1.059 181 A CA 0.396 52.540 52.037 0.177 0.000 0.698 181 A CB 1.304 20.346 19.000 0.071 0.000 1.289 181 A HN 2.072 nan 8.150 nan 0.000 0.404 182 G N -0.329 108.401 108.800 -0.116 0.000 2.217 182 G HA2 0.312 4.323 3.960 0.084 0.000 0.173 182 G HA3 0.312 4.323 3.960 0.084 0.000 0.173 182 G C -1.645 172.937 174.900 -0.530 0.000 1.324 182 G CA -0.206 44.764 45.100 -0.216 0.000 1.225 182 G HN 1.313 nan 8.290 nan 0.000 0.494 183 Y N 0.575 120.909 120.300 0.058 0.000 2.315 183 Y HA 0.537 5.137 4.550 0.082 0.000 0.324 183 Y C 1.283 177.199 175.900 0.026 0.000 1.062 183 Y CA -0.776 57.347 58.100 0.038 0.000 1.159 183 Y CB 1.668 40.148 38.460 0.033 0.000 1.145 183 Y HN 0.428 nan 8.280 nan 0.000 0.442 184 L N 2.049 123.343 121.223 0.119 0.000 2.265 184 L HA -0.171 4.220 4.340 0.084 0.000 0.215 184 L C 2.298 179.208 176.870 0.067 0.000 1.117 184 L CA 1.308 56.186 54.840 0.063 0.000 0.782 184 L CB -0.046 42.031 42.059 0.029 0.000 0.914 184 L HN 0.726 nan 8.230 nan 0.000 0.441 185 E N 1.030 121.290 120.200 0.100 0.000 2.338 185 E HA -0.004 4.396 4.350 0.084 0.000 0.197 185 E C 1.053 177.686 176.600 0.055 0.000 1.007 185 E CA 0.860 57.299 56.400 0.066 0.000 0.849 185 E CB -0.123 29.613 29.700 0.060 0.000 0.774 185 E HN 0.353 nan 8.360 nan 0.000 0.506 186 G N -0.328 108.522 108.800 0.085 0.000 2.757 186 G HA2 0.026 4.036 3.960 0.084 0.000 0.638 186 G HA3 0.026 4.036 3.960 0.084 0.000 0.638 186 G C 0.713 175.638 174.900 0.041 0.000 1.344 186 G CA 0.552 45.691 45.100 0.066 0.000 0.855 186 G HN 1.013 nan 8.290 nan 0.000 0.537 187 G N -1.445 107.372 108.800 0.029 0.000 2.268 187 G HA2 -0.155 3.856 3.960 0.084 0.000 0.240 187 G HA3 -0.155 3.856 3.960 0.084 0.000 0.240 187 G C 0.258 175.156 174.900 -0.003 0.000 1.010 187 G CA 1.489 46.589 45.100 -0.001 0.000 0.618 187 G HN 1.401 nan 8.290 nan 0.000 0.516 188 K N 0.526 120.947 120.400 0.035 0.000 2.578 188 K HA 0.589 4.960 4.320 0.084 0.000 0.250 188 K C -1.736 174.974 176.600 0.183 0.000 0.955 188 K CA -0.725 55.604 56.287 0.070 0.000 0.825 188 K CB 2.222 34.696 32.500 -0.044 0.000 1.151 188 K HN 0.159 nan 8.250 nan 0.000 0.432 189 D N 0.494 120.977 120.400 0.137 0.000 2.694 189 D HA 0.128 4.819 4.640 0.084 0.000 0.260 189 D C -0.789 175.580 176.300 0.115 0.000 1.250 189 D CA -0.280 53.808 54.000 0.146 0.000 0.763 189 D CB 1.664 42.531 40.800 0.111 0.000 1.311 189 D HN 0.400 nan 8.370 nan 0.000 0.420 190 S N -0.236 115.550 115.700 0.142 0.000 2.634 190 S HA 0.721 5.241 4.470 0.084 0.000 0.261 190 S C 0.179 174.823 174.600 0.073 0.000 1.271 190 S CA -0.411 57.858 58.200 0.115 0.000 0.985 190 S CB 1.326 64.636 63.200 0.183 0.000 0.968 190 S HN 0.702 nan 8.310 nan 0.000 0.568 191 c N 0.122 118.768 118.600 0.076 0.000 3.314 191 c HA 0.457 5.078 4.570 0.084 0.000 0.344 191 c C -1.338 172.824 174.090 0.121 0.000 1.461 191 c CA -0.713 55.658 56.329 0.070 0.000 1.249 191 c CB 1.145 43.671 42.510 0.027 0.000 1.632 191 c HN 1.028 nan 8.230 nan 0.000 0.452 192 Q N 1.335 121.218 119.800 0.138 0.000 2.333 192 Q HA 0.357 4.748 4.340 0.084 0.000 0.299 192 Q C 1.005 177.195 176.000 0.316 0.000 1.067 192 Q CA 0.980 56.913 55.803 0.217 0.000 0.943 192 Q CB -0.359 28.511 28.738 0.220 0.000 1.233 192 Q HN 1.899 nan 8.270 nan 0.000 0.401 193 G N 2.698 111.709 108.800 0.351 0.000 2.268 193 G HA2 -0.260 3.751 3.960 0.084 0.000 0.240 193 G HA3 -0.260 3.751 3.960 0.084 0.000 0.240 193 G C 0.405 175.559 174.900 0.424 0.000 1.010 193 G CA 0.246 45.614 45.100 0.446 0.000 0.618 193 G HN 0.612 nan 8.290 nan 0.000 0.516 194 D N 1.162 121.740 120.400 0.297 0.000 2.348 194 D HA 0.187 4.877 4.640 0.084 0.000 0.211 194 D C 1.339 177.765 176.300 0.210 0.000 0.998 194 D CA 0.728 54.872 54.000 0.239 0.000 0.873 194 D CB 0.054 40.953 40.800 0.165 0.000 0.925 194 D HN 0.373 nan 8.370 nan 0.000 0.524 195 S N -0.344 115.487 115.700 0.218 0.000 2.599 195 S HA 0.225 4.746 4.470 0.084 0.000 0.303 195 S C 1.579 176.222 174.600 0.073 0.000 1.267 195 S CA 0.915 59.234 58.200 0.199 0.000 1.055 195 S CB 0.710 64.094 63.200 0.306 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.277 111.103 108.800 0.044 0.000 2.225 196 G HA2 -0.198 3.813 3.960 0.084 0.000 0.254 196 G HA3 -0.198 3.813 3.960 0.084 0.000 0.254 196 G C 0.436 175.381 174.900 0.075 0.000 0.988 196 G CA 0.038 45.140 45.100 0.004 0.000 0.625 196 G HN 1.130 nan 8.290 nan 0.000 0.527 197 G N 0.597 109.469 108.800 0.120 0.000 2.621 197 G HA2 0.634 4.645 3.960 0.084 0.000 0.271 197 G HA3 0.634 4.645 3.960 0.084 0.000 0.271 197 G C -2.032 172.957 174.900 0.148 0.000 1.236 197 G CA -0.355 44.828 45.100 0.140 0.000 0.958 197 G HN 0.331 nan 8.290 nan 0.000 0.512 198 P HA 0.342 nan 4.420 nan 0.000 0.282 198 P C -0.836 176.525 177.300 0.101 0.000 1.249 198 P CA -0.416 62.779 63.100 0.158 0.000 0.806 198 P CB 1.859 33.734 31.700 0.291 0.000 0.984 199 V N 3.389 123.336 119.914 0.056 0.000 2.376 199 V HA 0.239 4.410 4.120 0.084 0.000 0.287 199 V C 0.122 176.221 176.094 0.008 0.000 1.015 199 V CA -0.641 61.650 62.300 -0.016 0.000 0.834 199 V CB 1.837 33.596 31.823 -0.106 0.000 1.001 199 V HN 0.265 nan 8.190 nan 0.000 0.428 200 V N 4.162 124.076 119.914 0.000 0.000 2.448 200 V HA 0.493 4.664 4.120 0.084 0.000 0.295 200 V C -0.323 175.754 176.094 -0.028 0.000 1.025 200 V CA -0.322 61.951 62.300 -0.045 0.000 0.859 200 V CB 1.793 33.560 31.823 -0.093 0.000 0.988 200 V HN 0.984 nan 8.190 nan 0.000 0.431 201 c N 2.739 121.310 118.600 -0.049 0.000 2.397 201 c HA 0.511 5.131 4.570 0.084 0.000 0.325 201 c C 0.881 174.943 174.090 -0.046 0.000 1.201 201 c CA -0.847 55.453 56.329 -0.047 0.000 1.377 201 c CB 0.434 42.898 42.510 -0.076 0.000 2.038 201 c HN 1.016 nan 8.230 nan 0.000 0.457 202 S N 1.408 117.091 115.700 -0.029 0.000 3.549 202 S HA -0.121 4.399 4.470 0.084 0.000 0.366 202 S C 1.227 175.810 174.600 -0.029 0.000 1.012 202 S CA 1.598 59.784 58.200 -0.024 0.000 1.141 202 S CB -1.496 61.686 63.200 -0.030 0.000 0.910 202 S HN 2.437 nan 8.310 nan 0.000 0.471 203 G N -0.680 108.101 108.800 -0.032 0.000 2.148 203 G HA2 -0.304 3.706 3.960 0.084 0.000 0.254 203 G HA3 -0.304 3.706 3.960 0.084 0.000 0.254 203 G C -0.212 174.637 174.900 -0.084 0.000 0.981 203 G CA 0.644 45.716 45.100 -0.047 0.000 0.670 203 G HN 0.558 nan 8.290 nan 0.000 0.528 204 K N -0.432 119.916 120.400 -0.087 0.000 2.259 204 K HA 0.600 4.970 4.320 0.084 0.000 0.252 204 K C -0.326 176.210 176.600 -0.106 0.000 0.936 204 K CA -1.401 54.833 56.287 -0.089 0.000 0.810 204 K CB 2.161 34.626 32.500 -0.057 0.000 1.143 204 K HN 0.233 nan 8.250 nan 0.000 0.427 205 L N 3.743 124.903 121.223 -0.105 0.000 2.433 205 L HA 0.052 4.443 4.340 0.084 0.000 0.284 205 L C 0.918 177.795 176.870 0.013 0.000 1.120 205 L CA 0.752 55.550 54.840 -0.071 0.000 0.879 205 L CB 0.168 42.188 42.059 -0.064 0.000 1.232 205 L HN 0.426 nan 8.230 nan 0.000 0.454 206 Q N 3.496 123.315 119.800 0.032 0.000 2.391 206 Q HA 0.369 4.760 4.340 0.084 0.000 0.211 206 Q C 0.579 176.751 176.000 0.286 0.000 0.908 206 Q CA 0.634 56.483 55.803 0.077 0.000 0.920 206 Q CB 1.065 29.768 28.738 -0.057 0.000 1.056 206 Q HN 0.769 nan 8.270 nan 0.000 0.523 207 G N 0.165 109.138 108.800 0.290 0.000 2.672 207 G HA2 0.681 4.692 3.960 0.084 0.000 0.292 207 G HA3 0.681 4.692 3.960 0.084 0.000 0.292 207 G C -1.318 173.695 174.900 0.189 0.000 1.375 207 G CA -0.559 44.746 45.100 0.342 0.000 0.890 207 G HN 0.015 nan 8.290 nan 0.000 0.476 208 I N 0.555 121.239 120.570 0.189 0.000 2.498 208 I HA 0.254 4.475 4.170 0.084 0.000 0.290 208 I C -0.036 176.232 176.117 0.252 0.000 1.032 208 I CA -1.101 60.304 61.300 0.176 0.000 1.073 208 I CB 2.470 40.537 38.000 0.110 0.000 1.251 208 I HN 0.148 nan 8.210 nan 0.000 0.426 209 V N 4.981 125.060 119.914 0.275 0.000 2.475 209 V HA -0.032 4.139 4.120 0.084 0.000 0.292 209 V C 0.834 176.999 176.094 0.119 0.000 1.003 209 V CA 0.791 63.224 62.300 0.222 0.000 1.120 209 V CB 0.607 32.562 31.823 0.221 0.000 0.937 209 V HN 0.979 nan 8.190 nan 0.000 0.476 210 S N 5.161 120.828 115.700 -0.056 0.000 3.066 210 S HA 0.349 4.869 4.470 0.084 0.000 0.235 210 S C 0.010 174.698 174.600 0.147 0.000 0.995 210 S CA 0.057 58.343 58.200 0.142 0.000 0.835 210 S CB 0.548 63.816 63.200 0.113 0.000 0.814 210 S HN 0.883 nan 8.310 nan 0.000 0.594 211 W N -0.154 120.972 121.300 -0.289 0.000 2.895 211 W HA 0.624 5.334 4.660 0.083 0.000 0.377 211 W C -0.561 175.767 176.519 -0.319 0.000 1.191 211 W CA -0.470 56.707 57.345 -0.280 0.000 1.179 211 W CB 0.316 29.610 29.460 -0.278 0.000 1.469 211 W HN 0.594 nan 8.180 nan 0.000 0.577 212 G N 0.019 108.858 108.800 0.066 0.000 2.368 212 G HA2 0.387 4.397 3.960 0.084 0.000 0.293 212 G HA3 0.387 4.397 3.960 0.084 0.000 0.293 212 G C -1.984 173.062 174.900 0.244 0.000 1.467 212 G CA -0.460 44.605 45.100 -0.058 0.000 0.804 212 G HN 0.708 nan 8.290 nan 0.000 0.535 213 S N 0.322 116.230 115.700 0.347 0.000 2.399 213 S HA 0.576 5.096 4.470 0.084 0.000 0.301 213 S C 1.219 175.920 174.600 0.169 0.000 1.093 213 S CA 1.426 59.801 58.200 0.293 0.000 1.077 213 S CB -0.334 63.081 63.200 0.357 0.000 0.980 213 S HN 2.547 nan 8.310 nan 0.000 0.494 214 G N 4.011 112.885 108.800 0.123 0.000 2.574 214 G HA2 -0.240 3.770 3.960 0.084 0.000 0.282 214 G HA3 -0.240 3.770 3.960 0.084 0.000 0.282 214 G C -0.290 174.657 174.900 0.078 0.000 1.257 214 G CA 0.032 45.184 45.100 0.086 0.000 0.956 214 G HN 1.240 nan 8.290 nan 0.000 0.560 215 c N -0.648 117.988 118.600 0.060 0.000 2.608 215 c HA 0.837 5.458 4.570 0.084 0.000 0.325 215 c C 1.099 175.218 174.090 0.049 0.000 1.147 215 c CA 0.759 57.120 56.329 0.052 0.000 1.359 215 c CB 0.567 43.099 42.510 0.038 0.000 1.912 215 c HN 2.697 nan 8.230 nan 0.000 0.466 216 A N 1.944 124.800 122.820 0.060 0.000 2.847 216 A HA -0.173 4.197 4.320 0.084 0.000 0.263 216 A C 0.265 177.878 177.584 0.049 0.000 1.391 216 A CA 0.976 53.049 52.037 0.061 0.000 0.866 216 A CB -1.570 17.457 19.000 0.045 0.000 1.057 216 A HN 0.855 nan 8.150 nan 0.000 0.673 217 Q N 0.062 119.892 119.800 0.049 0.000 2.299 217 Q HA 0.305 4.696 4.340 0.084 0.000 0.246 217 Q C 0.418 176.434 176.000 0.026 0.000 0.935 217 Q CA -0.175 55.649 55.803 0.035 0.000 0.887 217 Q CB 0.786 29.547 28.738 0.037 0.000 1.223 217 Q HN 0.604 nan 8.270 nan 0.000 0.439 218 K N 1.724 122.133 120.400 0.016 0.000 2.484 218 K HA -0.117 4.253 4.320 0.084 0.000 0.280 218 K C -0.289 176.300 176.600 -0.019 0.000 1.013 218 K CA 0.613 56.905 56.287 0.008 0.000 1.029 218 K CB 0.005 32.508 32.500 0.005 0.000 0.902 218 K HN 0.670 nan 8.250 nan 0.000 0.481 219 N N 1.781 120.466 118.700 -0.026 0.000 2.828 219 N HA -0.162 4.629 4.740 0.084 0.000 0.248 219 N C -1.237 174.169 175.510 -0.172 0.000 1.044 219 N CA 0.788 53.791 53.050 -0.079 0.000 0.851 219 N CB -0.299 38.140 38.487 -0.079 0.000 1.136 219 N HN 0.496 nan 8.380 nan 0.000 0.572 220 K N 0.059 120.391 120.400 -0.114 0.000 2.753 220 K HA 0.297 4.667 4.320 0.084 0.000 0.185 220 K C -2.543 174.089 176.600 0.052 0.000 1.071 220 K CA -1.282 54.921 56.287 -0.139 0.000 0.999 220 K CB 1.382 33.861 32.500 -0.035 0.000 1.244 220 K HN 0.133 nan 8.250 nan 0.000 0.594 221 P HA 0.075 nan 4.420 nan 0.000 0.274 221 P C 0.444 177.786 177.300 0.070 0.000 1.256 221 P CA -0.224 62.937 63.100 0.100 0.000 0.795 221 P CB 0.753 32.504 31.700 0.084 0.000 1.038 222 G N -0.348 108.457 108.800 0.008 0.000 2.491 222 G HA2 0.387 4.397 3.960 0.084 0.000 0.242 222 G HA3 0.387 4.397 3.960 0.084 0.000 0.242 222 G C -0.529 173.989 174.900 -0.636 0.000 1.266 222 G CA -0.302 44.616 45.100 -0.303 0.000 0.844 222 G HN 0.331 nan 8.290 nan 0.000 0.571 223 V N 2.122 121.336 119.914 -1.167 0.000 2.513 223 V HA 0.485 4.655 4.120 0.084 0.000 0.299 223 V C -0.957 174.324 176.094 -1.354 0.000 1.035 223 V CA -0.651 60.894 62.300 -1.259 0.000 0.889 223 V CB 1.102 31.738 31.823 -1.979 0.000 0.988 223 V HN 0.638 nan 8.190 nan 0.000 0.440 224 Y N 0.661 120.534 120.300 -0.712 0.000 2.462 224 Y HA 0.471 5.071 4.550 0.082 0.000 0.346 224 Y C 0.745 176.351 175.900 -0.490 0.000 0.976 224 Y CA -0.856 56.839 58.100 -0.675 0.000 1.044 224 Y CB 1.940 39.723 38.460 -1.129 0.000 1.230 224 Y HN 0.558 nan 8.280 nan 0.000 0.455 225 T N 2.800 117.329 114.554 -0.041 0.000 2.888 225 T HA 0.041 4.441 4.350 0.084 0.000 0.301 225 T C 0.091 174.940 174.700 0.248 0.000 1.001 225 T CA -0.384 61.774 62.100 0.097 0.000 1.147 225 T CB 0.158 69.066 68.868 0.067 0.000 0.931 225 T HN 0.394 nan 8.240 nan 0.000 0.541 226 K N 3.861 124.495 120.400 0.390 0.000 2.171 226 K HA 0.213 4.583 4.320 0.084 0.000 0.274 226 K C 1.010 177.875 176.600 0.442 0.000 1.110 226 K CA -0.330 56.259 56.287 0.503 0.000 0.952 226 K CB -0.117 32.626 32.500 0.405 0.000 1.309 226 K HN 0.392 nan 8.250 nan 0.000 0.414 227 V N 3.273 123.427 119.914 0.400 0.000 2.490 227 V HA -0.341 3.830 4.120 0.084 0.000 0.250 227 V C 2.338 178.607 176.094 0.291 0.000 1.061 227 V CA 1.853 64.378 62.300 0.375 0.000 1.064 227 V CB -0.939 31.030 31.823 0.243 0.000 0.670 227 V HN 1.002 nan 8.190 nan 0.000 0.461 228 c N 0.576 119.274 118.600 0.164 0.000 2.410 228 c HA -0.117 4.503 4.570 0.084 0.000 0.281 228 c C 2.330 176.434 174.090 0.022 0.000 1.318 228 c CA 0.728 57.101 56.329 0.074 0.000 1.776 228 c CB -1.695 40.826 42.510 0.019 0.000 1.942 228 c HN 0.573 nan 8.230 nan 0.000 0.508 229 N N 0.329 118.996 118.700 -0.055 0.000 2.453 229 N HA -0.012 4.779 4.740 0.084 0.000 0.183 229 N C 0.783 176.030 175.510 -0.438 0.000 1.041 229 N CA 1.161 54.019 53.050 -0.320 0.000 0.900 229 N CB -0.431 37.708 38.487 -0.579 0.000 0.961 229 N HN 0.779 nan 8.380 nan 0.000 0.443 230 Y N -1.227 119.154 120.300 0.136 0.000 2.531 230 Y HA 0.273 4.874 4.550 0.085 0.000 0.249 230 Y C 1.774 177.834 175.900 0.267 0.000 1.168 230 Y CA -0.297 57.952 58.100 0.247 0.000 1.226 230 Y CB 0.217 38.854 38.460 0.294 0.000 1.177 230 Y HN -0.202 nan 8.280 nan 0.000 0.527 231 V N -0.761 119.294 119.914 0.235 0.000 2.343 231 V HA -0.295 3.875 4.120 0.084 0.000 0.247 231 V C 2.461 178.623 176.094 0.115 0.000 1.051 231 V CA 2.318 64.708 62.300 0.149 0.000 1.036 231 V CB -0.610 31.261 31.823 0.079 0.000 0.654 231 V HN 0.476 nan 8.190 nan 0.000 0.451 232 S N -1.194 114.578 115.700 0.120 0.000 2.359 232 S HA -0.297 4.223 4.470 0.084 0.000 0.224 232 S C 1.697 176.376 174.600 0.132 0.000 1.035 232 S CA 2.236 60.493 58.200 0.096 0.000 1.018 232 S CB -0.519 62.736 63.200 0.092 0.000 0.876 232 S HN 0.737 nan 8.310 nan 0.000 0.448 233 W N 1.787 123.123 121.300 0.060 0.000 2.355 233 W HA -0.047 4.663 4.660 0.083 0.000 0.309 233 W C 1.775 178.296 176.519 0.003 0.000 1.206 233 W CA 1.506 58.888 57.345 0.061 0.000 1.284 233 W CB -0.597 28.973 29.460 0.183 0.000 1.145 233 W HN 0.323 nan 8.180 nan 0.000 0.502 234 I N 0.937 121.456 120.570 -0.084 0.000 2.127 234 I HA -0.371 3.849 4.170 0.084 0.000 0.241 234 I C 2.440 178.291 176.117 -0.443 0.000 1.075 234 I CA 1.938 62.991 61.300 -0.411 0.000 1.334 234 I CB -0.650 37.283 38.000 -0.110 0.000 1.040 234 I HN -0.043 nan 8.210 nan 0.000 0.405 235 K N 0.481 120.738 120.400 -0.238 0.000 2.057 235 K HA -0.247 4.123 4.320 0.084 0.000 0.207 235 K C 2.129 178.578 176.600 -0.252 0.000 1.049 235 K CA 1.830 57.985 56.287 -0.220 0.000 0.931 235 K CB -0.217 32.216 32.500 -0.111 0.000 0.714 235 K HN 0.427 nan 8.250 nan 0.000 0.440 236 Q N 0.354 120.023 119.800 -0.218 0.000 2.172 236 Q HA -0.064 4.327 4.340 0.084 0.000 0.200 236 Q C 1.698 177.528 176.000 -0.283 0.000 0.964 236 Q CA 1.902 57.592 55.803 -0.188 0.000 0.855 236 Q CB -0.568 28.111 28.738 -0.098 0.000 0.918 236 Q HN -0.004 nan 8.270 nan 0.000 0.444 237 T N 1.189 115.452 114.554 -0.484 0.000 2.737 237 T HA -0.015 4.385 4.350 0.084 0.000 0.265 237 T C 1.776 176.122 174.700 -0.589 0.000 1.038 237 T CA 1.409 63.162 62.100 -0.578 0.000 1.144 237 T CB -0.267 68.017 68.868 -0.973 0.000 0.866 237 T HN 0.258 nan 8.240 nan 0.000 0.434 238 I N 1.430 121.525 120.570 -0.791 0.000 2.208 238 I HA -0.209 4.012 4.170 0.084 0.000 0.245 238 I C 2.821 178.728 176.117 -0.349 0.000 1.097 238 I CA 1.142 61.913 61.300 -0.883 0.000 1.363 238 I CB -0.420 37.020 38.000 -0.934 0.000 1.051 238 I HN 0.195 nan 8.210 nan 0.000 0.413 239 A N -0.799 121.867 122.820 -0.257 0.000 2.121 239 A HA -0.105 4.265 4.320 0.084 0.000 0.218 239 A C 2.165 179.709 177.584 -0.066 0.000 1.154 239 A CA 1.700 53.662 52.037 -0.124 0.000 0.679 239 A CB -0.252 18.683 19.000 -0.108 0.000 0.795 239 A HN 0.381 nan 8.150 nan 0.000 0.458 240 S N -0.462 115.191 115.700 -0.078 0.000 2.730 240 S HA 0.237 4.758 4.470 0.084 0.000 0.244 240 S C 0.132 174.749 174.600 0.028 0.000 1.022 240 S CA -0.613 57.574 58.200 -0.023 0.000 1.014 240 S CB 0.008 63.187 63.200 -0.035 0.000 0.963 240 S HN 0.573 nan 8.310 nan 0.000 0.540 241 N N 0.000 118.751 118.700 0.085 0.000 1.763 241 N HA 0.000 4.790 4.740 0.084 0.000 0.220 241 N CA 0.000 53.181 53.050 0.217 0.000 0.885 241 N CB 0.000 38.666 38.487 0.299 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667