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 2r0l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHLD ENVSGYSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCSDAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE GDXGcRLHKP GVYTRVANYV DWINDRIR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.001 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 I N 2.060 122.636 120.570 0.009 0.000 2.440 17 I HA 0.802 4.972 4.170 -0.000 0.000 0.294 17 I C 1.223 177.340 176.117 0.001 0.000 0.995 17 I CA 0.412 61.714 61.300 0.004 0.000 1.306 17 I CB 1.694 39.697 38.000 0.006 0.000 1.407 17 I HN 0.871 nan 8.210 nan 0.000 0.501 18 G N 3.416 112.209 108.800 -0.012 0.000 2.225 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.267 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.267 18 G C 0.299 175.190 174.900 -0.016 0.000 1.024 18 G CA 0.239 45.326 45.100 -0.022 0.000 0.784 18 G HN 1.332 nan 8.290 nan 0.000 0.507 19 G N -0.894 107.900 108.800 -0.011 0.000 2.671 19 G HA2 0.883 4.843 3.960 -0.000 0.000 0.275 19 G HA3 0.883 4.843 3.960 -0.000 0.000 0.275 19 G C 0.214 175.107 174.900 -0.012 0.000 1.368 19 G CA 0.518 45.613 45.100 -0.009 0.000 1.044 19 G HN 1.620 nan 8.290 nan 0.000 0.543 20 S N -1.661 114.033 115.700 -0.010 0.000 2.599 20 S HA 0.640 5.110 4.470 -0.000 0.000 0.294 20 S C -0.049 174.543 174.600 -0.012 0.000 1.094 20 S CA -0.031 58.166 58.200 -0.006 0.000 0.931 20 S CB 1.504 64.708 63.200 0.006 0.000 1.093 20 S HN 1.410 nan 8.310 nan 0.000 0.488 21 S N 1.755 117.452 115.700 -0.006 0.000 2.531 21 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 21 S C 0.140 174.751 174.600 0.018 0.000 1.305 21 S CA -0.556 57.638 58.200 -0.010 0.000 1.058 21 S CB 0.030 63.234 63.200 0.008 0.000 0.899 21 S HN 0.706 nan 8.310 nan 0.000 0.493 22 S N 2.955 118.668 115.700 0.021 0.000 2.601 22 S HA 0.356 4.826 4.470 -0.000 0.000 0.271 22 S C 0.342 175.036 174.600 0.158 0.000 1.305 22 S CA -0.786 57.470 58.200 0.093 0.000 1.022 22 S CB 0.244 63.514 63.200 0.117 0.000 0.940 22 S HN 0.673 nan 8.310 nan 0.000 0.525 23 L N 2.757 124.027 121.223 0.078 0.000 2.417 23 L HA 0.297 4.637 4.340 -0.000 0.000 0.268 23 L C -2.181 174.657 176.870 -0.053 0.000 1.158 23 L CA -2.123 52.721 54.840 0.007 0.000 0.819 23 L CB 0.191 42.230 42.059 -0.035 0.000 1.112 23 L HN 0.344 nan 8.230 nan 0.000 0.458 24 P HA 0.032 nan 4.420 nan 0.000 0.264 24 P C 0.591 177.903 177.300 0.019 0.000 1.193 24 P CA 0.603 63.502 63.100 -0.335 0.000 0.763 24 P CB 0.633 32.172 31.700 -0.267 0.000 0.810 25 G N 2.479 111.370 108.800 0.150 0.000 2.162 25 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 25 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 25 G C 1.378 176.155 174.900 -0.205 0.000 0.976 25 G CA 0.530 45.642 45.100 0.020 0.000 0.655 25 G HN 0.456 nan 8.290 nan 0.000 0.533 26 S N -0.185 115.388 115.700 -0.211 0.000 2.419 26 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 26 S C 0.948 175.018 174.600 -0.883 0.000 1.016 26 S CA 1.104 59.028 58.200 -0.460 0.000 0.974 26 S CB -0.145 62.811 63.200 -0.407 0.000 0.786 26 S HN 0.734 nan 8.310 nan 0.000 0.492 27 H N 0.002 118.817 119.070 -0.425 0.000 2.380 27 H HA 0.220 4.776 4.556 -0.000 0.000 0.231 27 H C -2.300 172.487 175.328 -0.901 0.000 1.415 27 H CA -1.532 54.020 56.048 -0.827 0.000 1.433 27 H CB 0.728 30.235 29.762 -0.425 0.000 1.544 27 H HN 0.263 nan 8.280 nan 0.000 0.503 28 P HA -0.084 nan 4.420 nan 0.000 0.237 28 P C 0.927 178.151 177.300 -0.128 0.000 1.178 28 P CA 0.518 63.410 63.100 -0.347 0.000 0.766 28 P CB -0.164 31.378 31.700 -0.263 0.000 0.876 29 W N -1.267 120.120 121.300 0.146 0.000 3.003 29 W HA 0.328 4.988 4.660 -0.000 0.000 0.257 29 W C 0.439 177.060 176.519 0.170 0.000 1.308 29 W CA -0.615 56.813 57.345 0.138 0.000 1.529 29 W CB -1.440 28.085 29.460 0.109 0.000 1.115 29 W HN -0.237 nan 8.180 nan 0.000 0.659 30 L N 2.560 123.898 121.223 0.191 0.000 2.410 30 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 30 L C 0.201 177.270 176.870 0.332 0.000 1.144 30 L CA -0.706 54.305 54.840 0.285 0.000 0.863 30 L CB 0.307 42.473 42.059 0.178 0.000 1.140 30 L HN 0.121 nan 8.230 nan 0.000 0.463 31 A N 4.836 127.847 122.820 0.318 0.000 2.317 31 A HA 0.848 5.168 4.320 -0.000 0.000 0.327 31 A C -0.472 177.269 177.584 0.262 0.000 1.178 31 A CA -0.202 51.994 52.037 0.266 0.000 0.817 31 A CB 1.024 20.137 19.000 0.188 0.000 1.189 31 A HN 1.008 nan 8.150 nan 0.000 0.489 32 A N 2.647 125.578 122.820 0.184 0.000 2.249 32 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 32 A C -0.495 176.903 177.584 -0.311 0.000 1.290 32 A CA -0.301 51.729 52.037 -0.012 0.000 0.893 32 A CB -0.168 18.819 19.000 -0.022 0.000 1.165 32 A HN 0.707 nan 8.150 nan 0.000 0.530 33 I N 3.294 123.371 120.570 -0.822 0.000 2.359 33 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 33 I C -1.214 174.433 176.117 -0.783 0.000 1.018 33 I CA -0.386 60.569 61.300 -0.576 0.000 1.173 33 I CB 0.670 38.466 38.000 -0.341 0.000 1.326 33 I HN 0.590 nan 8.210 nan 0.000 0.462 34 Y N 6.813 127.013 120.300 -0.166 0.000 2.425 34 Y HA 0.464 5.014 4.550 -0.000 0.000 0.347 34 Y C 0.268 176.121 175.900 -0.078 0.000 0.976 34 Y CA -0.470 57.593 58.100 -0.062 0.000 1.190 34 Y CB 0.620 39.062 38.460 -0.030 0.000 1.136 34 Y HN 0.399 nan 8.280 nan 0.000 0.517 35 I N 4.073 124.629 120.570 -0.024 0.000 2.428 35 I HA 0.461 4.630 4.170 -0.000 0.000 0.279 35 I C 0.733 176.840 176.117 -0.017 0.000 1.040 35 I CA -0.550 60.696 61.300 -0.090 0.000 1.171 35 I CB 0.600 38.400 38.000 -0.333 0.000 1.312 35 I HN 0.867 nan 8.210 nan 0.000 0.470 40 S N -0.333 115.447 115.700 0.133 0.000 2.690 40 S HA 0.775 5.245 4.470 -0.000 0.000 0.285 40 S C -0.883 173.850 174.600 0.221 0.000 1.135 40 S CA -0.434 57.873 58.200 0.178 0.000 1.020 40 S CB 1.436 64.675 63.200 0.066 0.000 1.159 40 S HN 0.134 nan 8.310 nan 0.000 0.534 41 F N -0.097 119.873 119.950 0.033 0.000 2.628 41 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 41 F C -1.022 174.745 175.800 -0.056 0.000 1.108 41 F CA -0.525 57.432 58.000 -0.071 0.000 0.971 41 F CB 1.025 40.002 39.000 -0.038 0.000 1.279 41 F HN 0.603 nan 8.300 nan 0.000 0.441 42 c N 2.542 120.629 118.600 -0.854 0.000 3.285 42 c HA 0.984 5.554 4.570 -0.000 0.000 0.320 42 c C -0.149 173.456 174.090 -0.809 0.000 1.411 42 c CA -0.246 55.762 56.329 -0.535 0.000 1.429 42 c CB 1.434 43.709 42.510 -0.391 0.000 1.812 42 c HN 1.077 nan 8.230 nan 0.000 0.454 43 A N 0.204 122.885 122.820 -0.232 0.000 2.312 43 A HA 1.039 5.359 4.320 -0.000 0.000 0.310 43 A C -0.098 177.496 177.584 0.016 0.000 1.139 43 A CA 0.201 52.213 52.037 -0.041 0.000 0.886 43 A CB 1.131 20.287 19.000 0.259 0.000 1.350 43 A HN 1.710 nan 8.150 nan 0.000 0.479 44 G N -1.581 107.286 108.800 0.112 0.000 2.548 44 G HA2 0.542 4.502 3.960 -0.000 0.000 0.301 44 G HA3 0.542 4.502 3.960 -0.000 0.000 0.301 44 G C -1.345 173.675 174.900 0.200 0.000 1.349 44 G CA -0.154 45.026 45.100 0.134 0.000 0.792 44 G HN 1.005 nan 8.290 nan 0.000 0.481 45 S N -0.446 115.373 115.700 0.198 0.000 2.519 45 S HA 0.496 4.966 4.470 -0.000 0.000 0.309 45 S C -0.600 174.135 174.600 0.224 0.000 1.100 45 S CA -0.459 57.888 58.200 0.245 0.000 1.059 45 S CB 1.643 64.959 63.200 0.193 0.000 1.008 45 S HN 0.714 nan 8.310 nan 0.000 0.478 46 L N 4.962 126.341 121.223 0.261 0.000 2.418 46 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 46 L C 0.801 177.796 176.870 0.208 0.000 1.135 46 L CA 0.489 55.462 54.840 0.221 0.000 0.870 46 L CB 0.696 42.886 42.059 0.218 0.000 1.154 46 L HN 0.626 nan 8.230 nan 0.000 0.462 47 V N 1.754 121.793 119.914 0.208 0.000 3.556 47 V HA 0.406 4.525 4.120 -0.000 0.000 0.287 47 V C 0.280 176.518 176.094 0.239 0.000 1.422 47 V CA 0.068 62.476 62.300 0.180 0.000 1.038 47 V CB -0.625 31.287 31.823 0.148 0.000 0.850 47 V HN 0.904 nan 8.190 nan 0.000 0.437 48 H N -0.916 118.244 119.070 0.150 0.000 3.024 48 H HA 0.193 4.749 4.556 -0.000 0.000 0.324 48 H C 0.711 176.108 175.328 0.115 0.000 1.347 48 H CA 0.487 56.629 56.048 0.157 0.000 1.182 48 H CB 1.985 31.909 29.762 0.269 0.000 1.889 48 H HN -0.058 nan 8.280 nan 0.000 0.528 49 T N 0.557 114.920 114.554 -0.317 0.000 2.778 49 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 49 T C 1.308 175.960 174.700 -0.079 0.000 1.050 49 T CA 2.182 64.177 62.100 -0.175 0.000 1.137 49 T CB -0.432 68.293 68.868 -0.238 0.000 0.860 49 T HN 0.511 nan 8.240 nan 0.000 0.468 50 c N -0.049 118.664 118.600 0.189 0.000 3.104 50 c HA 0.490 5.060 4.570 -0.000 0.000 0.284 50 c C -0.405 173.446 174.090 -0.399 0.000 1.326 50 c CA -1.415 54.823 56.329 -0.153 0.000 1.725 50 c CB -1.132 41.249 42.510 -0.214 0.000 2.156 50 c HN 0.616 nan 8.230 nan 0.000 0.638 51 W N -0.346 121.005 121.300 0.085 0.000 2.819 51 W HA 0.646 5.305 4.660 -0.000 0.000 0.337 51 W C -0.825 175.715 176.519 0.035 0.000 1.077 51 W CA -0.595 56.760 57.345 0.016 0.000 1.226 51 W CB 1.069 30.511 29.460 -0.031 0.000 1.419 51 W HN -0.374 nan 8.180 nan 0.000 0.502 52 V N 3.504 123.578 119.914 0.267 0.000 2.577 52 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 52 V C -0.635 175.575 176.094 0.193 0.000 1.042 52 V CA -1.077 61.338 62.300 0.193 0.000 0.872 52 V CB 1.808 33.706 31.823 0.125 0.000 0.998 52 V HN 0.304 nan 8.190 nan 0.000 0.423 53 V N 4.136 124.154 119.914 0.175 0.000 2.432 53 V HA 0.669 4.789 4.120 -0.000 0.000 0.275 53 V C 0.316 176.482 176.094 0.119 0.000 1.043 53 V CA 0.351 62.739 62.300 0.148 0.000 0.925 53 V CB 1.532 33.439 31.823 0.140 0.000 0.985 53 V HN 0.947 nan 8.190 nan 0.000 0.466 54 S N 3.005 118.760 115.700 0.092 0.000 2.840 54 S HA 0.859 5.329 4.470 -0.000 0.000 0.307 54 S C -0.538 174.078 174.600 0.028 0.000 1.180 54 S CA -0.020 58.225 58.200 0.076 0.000 0.846 54 S CB 1.764 65.038 63.200 0.123 0.000 1.233 54 S HN 1.039 nan 8.310 nan 0.000 0.548 55 A N 0.829 123.643 122.820 -0.010 0.000 2.328 55 A HA 0.694 5.014 4.320 -0.000 0.000 0.284 55 A C 1.154 178.665 177.584 -0.123 0.000 1.160 55 A CA 0.181 52.173 52.037 -0.075 0.000 0.818 55 A CB 0.270 19.204 19.000 -0.110 0.000 1.087 55 A HN 1.244 nan 8.150 nan 0.000 0.504 56 A N 1.817 124.513 122.820 -0.206 0.000 1.978 56 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 56 A C 1.812 179.239 177.584 -0.262 0.000 1.170 56 A CA 1.845 53.649 52.037 -0.389 0.000 0.636 56 A CB -0.991 17.331 19.000 -1.131 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -1.670 117.324 119.070 -0.126 0.000 2.521 57 H HA -0.080 4.476 4.556 -0.000 0.000 0.286 57 H C 1.745 177.054 175.328 -0.031 0.000 1.034 57 H CA 1.375 57.442 56.048 0.031 0.000 1.278 57 H CB -0.917 28.887 29.762 0.071 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.567 58 c N 0.566 118.851 118.600 -0.524 0.000 2.437 58 c HA 0.113 4.683 4.570 -0.000 0.000 0.283 58 c C 0.596 174.268 174.090 -0.697 0.000 1.424 58 c CA 0.129 56.101 56.329 -0.594 0.000 1.782 58 c CB -1.429 40.668 42.510 -0.689 0.000 1.833 58 c HN 0.295 nan 8.230 nan 0.000 0.532 59 F N 0.109 119.910 119.950 -0.248 0.000 2.561 59 F HA 0.497 5.023 4.527 -0.000 0.000 0.321 59 F C -2.079 173.685 175.800 -0.059 0.000 1.065 59 F CA -2.385 55.454 58.000 -0.268 0.000 0.934 59 F CB -0.120 38.578 39.000 -0.504 0.000 1.215 59 F HN -0.209 nan 8.300 nan 0.000 0.471 60 P HA 0.293 nan 4.420 nan 0.000 0.271 60 P C 0.441 177.868 177.300 0.212 0.000 1.216 60 P CA -0.325 62.880 63.100 0.174 0.000 0.771 60 P CB 0.809 32.572 31.700 0.105 0.000 0.864 61 R N 1.700 122.338 120.500 0.231 0.000 2.139 61 R HA -0.174 4.165 4.340 -0.000 0.000 0.243 61 R C 1.219 177.606 176.300 0.144 0.000 1.145 61 R CA 1.796 58.030 56.100 0.224 0.000 0.976 61 R CB -0.352 30.031 30.300 0.138 0.000 0.866 61 R HN 0.662 nan 8.270 nan 0.000 0.449 62 D N -0.513 119.948 120.400 0.102 0.000 2.363 62 D HA -0.082 4.558 4.640 -0.000 0.000 0.226 62 D C 1.027 177.367 176.300 0.067 0.000 1.020 62 D CA 0.854 54.896 54.000 0.070 0.000 0.892 62 D CB 0.035 40.865 40.800 0.049 0.000 0.900 62 D HN 0.181 nan 8.370 nan 0.000 0.531 63 S N -0.876 114.875 115.700 0.085 0.000 2.554 63 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 63 S C 0.256 174.903 174.600 0.080 0.000 0.980 63 S CA -0.626 57.616 58.200 0.070 0.000 0.939 63 S CB 0.053 63.291 63.200 0.063 0.000 0.832 63 S HN 0.010 nan 8.310 nan 0.000 0.486 64 V N 2.106 122.084 119.914 0.106 0.000 2.370 64 V HA 0.581 4.701 4.120 -0.000 0.000 0.283 64 V C -0.204 175.962 176.094 0.120 0.000 1.023 64 V CA -0.429 61.945 62.300 0.123 0.000 0.857 64 V CB 1.316 33.252 31.823 0.190 0.000 0.985 64 V HN 0.357 nan 8.190 nan 0.000 0.443 65 S N 3.432 119.212 115.700 0.134 0.000 2.482 65 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 65 S C -0.512 174.204 174.600 0.194 0.000 1.091 65 S CA -0.532 57.755 58.200 0.145 0.000 1.057 65 S CB 1.972 65.236 63.200 0.106 0.000 1.031 65 S HN 0.452 nan 8.310 nan 0.000 0.485 66 V N 3.703 123.734 119.914 0.195 0.000 2.409 66 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 66 V C -0.536 175.712 176.094 0.256 0.000 1.020 66 V CA -0.625 61.799 62.300 0.207 0.000 0.848 66 V CB 1.644 33.580 31.823 0.188 0.000 0.990 66 V HN 0.674 nan 8.190 nan 0.000 0.430 67 V N 6.652 126.710 119.914 0.239 0.000 2.417 67 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 67 V C -0.114 176.117 176.094 0.229 0.000 1.024 67 V CA -0.494 61.931 62.300 0.209 0.000 0.861 67 V CB 1.570 33.491 31.823 0.163 0.000 0.985 67 V HN 0.633 nan 8.190 nan 0.000 0.436 68 L N 3.523 124.902 121.223 0.261 0.000 2.334 68 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 68 L C 1.247 178.251 176.870 0.224 0.000 1.036 68 L CA -0.103 54.894 54.840 0.261 0.000 0.807 68 L CB 1.402 43.639 42.059 0.297 0.000 1.231 68 L HN 0.892 nan 8.230 nan 0.000 0.438 69 G N 1.142 110.089 108.800 0.244 0.000 2.147 69 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 69 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 69 G C 0.048 175.079 174.900 0.218 0.000 1.005 69 G CA 0.014 45.260 45.100 0.243 0.000 0.713 69 G HN 0.636 nan 8.290 nan 0.000 0.515 70 Q N -1.263 118.700 119.800 0.271 0.000 2.299 70 Q HA 0.593 4.933 4.340 -0.000 0.000 0.246 70 Q C 0.959 177.260 176.000 0.502 0.000 0.935 70 Q CA -0.248 55.714 55.803 0.265 0.000 0.887 70 Q CB 0.701 29.490 28.738 0.085 0.000 1.223 70 Q HN 0.575 nan 8.270 nan 0.000 0.439 71 H N 1.686 120.942 119.070 0.311 0.000 2.176 71 H HA 0.276 4.832 4.556 -0.000 0.000 0.228 71 H C -0.771 174.724 175.328 0.278 0.000 0.879 71 H CA 0.072 56.292 56.048 0.287 0.000 1.027 71 H CB 0.398 30.176 29.762 0.027 0.000 1.356 71 H HN 0.510 nan 8.280 nan 0.000 0.425 72 F N 1.326 121.421 119.950 0.241 0.000 2.427 72 F HA 0.171 4.697 4.527 -0.000 0.000 0.352 72 F C -0.019 175.774 175.800 -0.011 0.000 1.100 72 F CA -0.664 57.420 58.000 0.140 0.000 1.191 72 F CB 0.370 39.434 39.000 0.106 0.000 1.128 72 F HN 0.076 nan 8.300 nan 0.000 0.533 73 F N 4.917 124.837 119.950 -0.050 0.000 2.602 73 F HA 0.037 4.564 4.527 -0.000 0.000 0.385 73 F C 1.219 176.879 175.800 -0.233 0.000 1.063 73 F CA 0.176 57.917 58.000 -0.432 0.000 1.233 73 F CB -0.001 38.788 39.000 -0.352 0.000 1.067 73 F HN 0.634 nan 8.300 nan 0.000 0.564 74 N N 2.914 121.058 118.700 -0.927 0.000 2.741 74 N HA -0.291 4.448 4.740 -0.000 0.000 0.251 74 N C -0.347 174.931 175.510 -0.386 0.000 1.112 74 N CA 0.882 53.493 53.050 -0.731 0.000 0.750 74 N CB -0.764 37.258 38.487 -0.776 0.000 1.119 74 N HN 0.745 nan 8.380 nan 0.000 0.561 75 R N 0.665 121.026 120.500 -0.232 0.000 2.288 75 R HA 0.315 4.655 4.340 -0.000 0.000 0.326 75 R C -0.695 175.542 176.300 -0.104 0.000 0.959 75 R CA -0.279 55.747 56.100 -0.124 0.000 0.834 75 R CB 0.610 30.901 30.300 -0.015 0.000 1.157 75 R HN -0.010 nan 8.270 nan 0.000 0.470 76 T N 3.336 117.810 114.554 -0.133 0.000 2.901 76 T HA 0.164 4.514 4.350 -0.000 0.000 0.301 76 T C 0.477 175.131 174.700 -0.076 0.000 1.012 76 T CA 0.138 62.173 62.100 -0.108 0.000 1.135 76 T CB 1.177 69.968 68.868 -0.130 0.000 0.936 76 T HN 0.764 nan 8.240 nan 0.000 0.539 77 T N -1.258 113.258 114.554 -0.064 0.000 2.693 77 T HA 0.371 4.721 4.350 -0.000 0.000 0.278 77 T C 0.750 175.403 174.700 -0.079 0.000 0.994 77 T CA -0.649 61.410 62.100 -0.067 0.000 1.033 77 T CB 1.155 69.988 68.868 -0.058 0.000 1.342 77 T HN 0.426 nan 8.240 nan 0.000 0.538 78 D N 0.307 120.655 120.400 -0.085 0.000 2.310 78 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 78 D C 1.766 178.016 176.300 -0.084 0.000 0.965 78 D CA 1.318 55.272 54.000 -0.076 0.000 0.879 78 D CB -0.529 40.232 40.800 -0.064 0.000 0.921 78 D HN 0.538 nan 8.370 nan 0.000 0.510 79 V N -2.233 117.597 119.914 -0.139 0.000 3.578 79 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 79 V C 0.747 176.809 176.094 -0.054 0.000 1.376 79 V CA 0.202 62.420 62.300 -0.137 0.000 1.083 79 V CB -0.647 30.915 31.823 -0.436 0.000 0.911 79 V HN 0.138 nan 8.190 nan 0.000 0.433 80 T N 0.261 114.785 114.554 -0.049 0.000 2.860 80 T HA 0.578 4.927 4.350 -0.000 0.000 0.299 80 T C -0.303 174.394 174.700 -0.005 0.000 1.045 80 T CA -0.222 61.878 62.100 0.000 0.000 1.071 80 T CB 1.189 70.046 68.868 -0.018 0.000 0.985 80 T HN 0.601 nan 8.240 nan 0.000 0.537 81 Q N 0.593 120.410 119.800 0.029 0.000 2.275 81 Q HA 0.397 4.737 4.340 -0.000 0.000 0.266 81 Q C -1.150 174.760 176.000 -0.150 0.000 1.002 81 Q CA -0.591 55.174 55.803 -0.064 0.000 0.761 81 Q CB 2.295 31.120 28.738 0.145 0.000 1.255 81 Q HN 0.713 nan 8.270 nan 0.000 0.446 82 T N 2.663 116.974 114.554 -0.405 0.000 2.795 82 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 82 T C -0.824 173.515 174.700 -0.601 0.000 0.980 82 T CA -0.255 61.665 62.100 -0.300 0.000 1.012 82 T CB 0.385 69.134 68.868 -0.197 0.000 0.936 82 T HN 0.241 nan 8.240 nan 0.000 0.457 83 F N 0.785 120.743 119.950 0.014 0.000 2.556 83 F HA 0.611 5.137 4.527 -0.000 0.000 0.314 83 F C 0.929 176.734 175.800 0.009 0.000 1.106 83 F CA -1.011 56.993 58.000 0.006 0.000 0.911 83 F CB 1.634 40.636 39.000 0.004 0.000 1.190 83 F HN 0.713 nan 8.300 nan 0.000 0.448 84 G N 1.602 110.498 108.800 0.160 0.000 2.651 84 G HA2 0.529 4.489 3.960 -0.000 0.000 0.260 84 G HA3 0.529 4.489 3.960 -0.000 0.000 0.260 84 G C -0.686 174.283 174.900 0.115 0.000 1.216 84 G CA -0.593 44.573 45.100 0.110 0.000 0.913 84 G HN 0.795 nan 8.290 nan 0.000 0.535 85 I N -3.236 117.381 120.570 0.079 0.000 2.603 85 I HA 0.569 4.739 4.170 -0.000 0.000 0.300 85 I C 0.310 176.430 176.117 0.004 0.000 1.017 85 I CA -0.951 60.372 61.300 0.038 0.000 1.098 85 I CB 2.567 40.609 38.000 0.069 0.000 1.279 85 I HN 0.370 nan 8.210 nan 0.000 0.437 86 E N 3.357 123.521 120.200 -0.060 0.000 2.216 86 E HA 0.097 4.447 4.350 -0.000 0.000 0.192 86 E C -0.302 176.253 176.600 -0.073 0.000 0.973 86 E CA 0.822 57.177 56.400 -0.075 0.000 0.851 86 E CB 0.281 29.904 29.700 -0.130 0.000 0.804 86 E HN 0.741 nan 8.360 nan 0.000 0.477 87 K N -0.349 120.002 120.400 -0.082 0.000 2.642 87 K HA 0.320 4.639 4.320 -0.000 0.000 0.290 87 K C -1.392 175.190 176.600 -0.030 0.000 1.006 87 K CA -0.942 55.290 56.287 -0.092 0.000 0.869 87 K CB 0.966 33.402 32.500 -0.106 0.000 1.499 87 K HN -0.086 nan 8.250 nan 0.000 0.403 88 Y N -0.648 119.571 120.300 -0.134 0.000 2.338 88 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 88 Y C -0.878 174.946 175.900 -0.126 0.000 0.968 88 Y CA -1.250 56.705 58.100 -0.242 0.000 1.123 88 Y CB 1.180 39.261 38.460 -0.630 0.000 1.165 88 Y HN 0.450 nan 8.280 nan 0.000 0.452 89 I N 6.541 127.158 120.570 0.079 0.000 2.371 89 I HA 0.350 4.520 4.170 -0.000 0.000 0.282 89 I C -2.388 173.872 176.117 0.239 0.000 1.031 89 I CA -2.311 59.065 61.300 0.127 0.000 1.180 89 I CB 1.273 39.354 38.000 0.136 0.000 1.336 89 I HN 0.403 nan 8.210 nan 0.000 0.467 90 P HA -0.071 nan 4.420 nan 0.000 0.272 90 P C -0.541 176.896 177.300 0.228 0.000 1.230 90 P CA -0.127 63.053 63.100 0.133 0.000 0.788 90 P CB 0.469 32.239 31.700 0.116 0.000 0.949 91 Y N 1.615 121.812 120.300 -0.171 0.000 2.904 91 Y HA -0.143 4.407 4.550 -0.000 0.000 0.336 91 Y C 1.827 177.681 175.900 -0.076 0.000 1.263 91 Y CA 1.188 59.012 58.100 -0.460 0.000 1.547 91 Y CB -0.332 37.705 38.460 -0.704 0.000 1.272 91 Y HN 0.402 nan 8.280 nan 0.000 0.596 92 T N 5.335 119.572 114.554 -0.527 0.000 2.685 92 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 92 T C 1.488 176.057 174.700 -0.218 0.000 1.034 92 T CA 1.994 63.918 62.100 -0.293 0.000 1.149 92 T CB -0.232 68.450 68.868 -0.310 0.000 0.860 92 T HN 0.636 nan 8.240 nan 0.000 0.449 93 L N -0.013 121.004 121.223 -0.344 0.000 2.685 93 L HA 0.327 4.666 4.340 -0.000 0.000 0.233 93 L C 0.265 177.260 176.870 0.209 0.000 1.173 93 L CA -0.577 54.240 54.840 -0.038 0.000 0.961 93 L CB -0.344 41.684 42.059 -0.052 0.000 1.217 93 L HN 0.241 nan 8.230 nan 0.000 0.478 94 Y N 0.929 121.307 120.300 0.130 0.000 2.480 94 Y HA 0.197 4.747 4.550 -0.000 0.000 0.338 94 Y C 0.430 176.417 175.900 0.146 0.000 1.220 94 Y CA 0.017 58.227 58.100 0.182 0.000 1.430 94 Y CB 0.999 39.541 38.460 0.137 0.000 1.311 94 Y HN -0.019 nan 8.280 nan 0.000 0.575 95 S N 5.101 120.358 115.700 -0.737 0.000 2.619 95 S HA 0.303 4.773 4.470 -0.000 0.000 0.280 95 S C 0.213 174.432 174.600 -0.635 0.000 1.150 95 S CA -0.353 57.598 58.200 -0.415 0.000 0.978 95 S CB 0.659 63.824 63.200 -0.059 0.000 1.041 95 S HN 1.045 nan 8.310 nan 0.000 0.485 96 V N 3.323 122.972 119.914 -0.442 0.000 3.026 96 V HA 0.111 4.231 4.120 -0.000 0.000 0.265 96 V C 1.139 176.944 176.094 -0.481 0.000 1.121 96 V CA 1.360 63.407 62.300 -0.422 0.000 1.142 96 V CB -1.329 30.278 31.823 -0.360 0.000 0.730 96 V HN 0.785 nan 8.190 nan 0.000 0.503 97 F N 0.924 120.787 119.950 -0.145 0.000 2.743 97 F HA 0.380 4.907 4.527 -0.000 0.000 0.297 97 F C 1.044 176.765 175.800 -0.133 0.000 1.131 97 F CA 0.219 58.155 58.000 -0.107 0.000 1.426 97 F CB -0.132 38.821 39.000 -0.078 0.000 1.116 97 F HN 0.397 nan 8.300 nan 0.000 0.583 98 N N -1.057 117.606 118.700 -0.063 0.000 2.287 98 N HA 0.171 4.911 4.740 -0.000 0.000 0.289 98 N C 0.654 176.037 175.510 -0.212 0.000 1.066 98 N CA 0.295 53.273 53.050 -0.119 0.000 0.841 98 N CB 1.676 40.114 38.487 -0.081 0.000 1.599 98 N HN -0.022 nan 8.380 nan 0.000 0.476 99 S N 0.611 116.196 115.700 -0.190 0.000 2.474 99 S HA -0.325 4.145 4.470 -0.000 0.000 0.267 99 S C 0.280 174.822 174.600 -0.096 0.000 1.360 99 S CA 1.879 59.899 58.200 -0.300 0.000 1.530 99 S CB -1.620 61.089 63.200 -0.819 0.000 2.034 99 S HN 0.754 nan 8.310 nan 0.000 0.755 100 D N 0.965 121.323 120.400 -0.071 0.000 2.253 100 D HA 0.454 5.093 4.640 -0.000 0.000 0.249 100 D C 0.540 176.892 176.300 0.086 0.000 1.049 100 D CA 0.003 53.957 54.000 -0.076 0.000 0.929 100 D CB 0.243 40.917 40.800 -0.211 0.000 1.176 100 D HN 0.326 nan 8.370 nan 0.000 0.437 101 H N 0.715 119.849 119.070 0.107 0.000 2.713 101 H HA -0.205 4.351 4.556 -0.000 0.000 0.311 101 H C -0.527 174.775 175.328 -0.044 0.000 1.175 101 H CA 0.711 56.752 56.048 -0.012 0.000 1.143 101 H CB -1.346 28.507 29.762 0.152 0.000 1.434 101 H HN 0.368 nan 8.280 nan 0.000 0.418 102 D N 0.858 121.289 120.400 0.052 0.000 2.600 102 D HA 0.322 4.961 4.640 -0.000 0.000 0.226 102 D C -0.085 176.118 176.300 -0.162 0.000 1.119 102 D CA -0.184 53.833 54.000 0.029 0.000 1.051 102 D CB -0.447 40.449 40.800 0.160 0.000 1.106 102 D HN 0.298 nan 8.370 nan 0.000 0.491 103 L N 2.522 123.559 121.223 -0.309 0.000 2.493 103 L HA 0.590 4.929 4.340 -0.000 0.000 0.265 103 L C -1.926 174.816 176.870 -0.212 0.000 0.954 103 L CA -0.783 53.866 54.840 -0.319 0.000 0.844 103 L CB 2.193 43.868 42.059 -0.640 0.000 1.302 103 L HN -0.088 nan 8.230 nan 0.000 0.405 104 V N 5.443 125.318 119.914 -0.065 0.000 2.760 104 V HA 0.626 4.745 4.120 -0.000 0.000 0.309 104 V C -1.553 174.620 176.094 0.131 0.000 1.077 104 V CA -0.584 61.731 62.300 0.024 0.000 0.910 104 V CB 2.215 33.969 31.823 -0.114 0.000 1.008 104 V HN 0.756 nan 8.190 nan 0.000 0.424 105 L N 7.288 128.655 121.223 0.241 0.000 2.287 105 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 105 L C -0.519 176.497 176.870 0.243 0.000 1.022 105 L CA 0.101 55.090 54.840 0.250 0.000 0.814 105 L CB 1.264 43.419 42.059 0.159 0.000 1.217 105 L HN 0.569 nan 8.230 nan 0.000 0.420 106 I N 5.046 125.747 120.570 0.218 0.000 2.330 106 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 106 I C 0.151 176.259 176.117 -0.016 0.000 1.001 106 I CA -0.569 60.778 61.300 0.079 0.000 1.193 106 I CB 1.232 39.232 38.000 0.001 0.000 1.345 106 I HN 0.510 nan 8.210 nan 0.000 0.461 107 R N 6.942 127.281 120.500 -0.269 0.000 2.265 107 R HA 0.511 4.850 4.340 -0.000 0.000 0.314 107 R C -0.864 175.178 176.300 -0.431 0.000 1.053 107 R CA -0.543 55.090 56.100 -0.779 0.000 0.931 107 R CB 0.705 30.417 30.300 -0.980 0.000 1.024 107 R HN 0.610 nan 8.270 nan 0.000 0.457 108 L N 3.844 124.800 121.223 -0.446 0.000 2.418 108 L HA 0.295 4.635 4.340 -0.000 0.000 0.265 108 L C 0.585 177.343 176.870 -0.187 0.000 1.143 108 L CA -0.394 54.287 54.840 -0.264 0.000 0.809 108 L CB 0.765 42.576 42.059 -0.413 0.000 1.124 108 L HN 0.464 nan 8.230 nan 0.000 0.456 109 K N 1.975 122.364 120.400 -0.018 0.000 2.368 109 K HA 0.143 4.463 4.320 -0.000 0.000 0.282 109 K C -0.400 176.256 176.600 0.094 0.000 1.035 109 K CA -0.217 56.091 56.287 0.034 0.000 0.973 109 K CB 0.641 33.190 32.500 0.081 0.000 0.957 109 K HN 0.400 nan 8.250 nan 0.000 0.474 110 K N 1.743 122.165 120.400 0.037 0.000 2.368 110 K HA 0.070 4.390 4.320 -0.000 0.000 0.282 110 K C -0.135 176.525 176.600 0.100 0.000 1.035 110 K CA -0.435 55.887 56.287 0.058 0.000 0.973 110 K CB 0.686 33.194 32.500 0.014 0.000 0.957 110 K HN 0.691 nan 8.250 nan 0.000 0.474 111 c N 1.158 119.742 118.600 -0.026 0.000 3.319 111 c HA 0.357 4.927 4.570 -0.000 0.000 0.117 111 c C 0.319 174.387 174.090 -0.036 0.000 2.658 111 c CA -0.554 55.720 56.329 -0.092 0.000 0.889 111 c CB -0.329 41.934 42.510 -0.412 0.000 1.525 111 c HN 0.828 nan 8.230 nan 0.000 0.649 112 A N 2.084 124.738 122.820 -0.276 0.000 2.477 112 A HA 0.505 4.825 4.320 -0.000 0.000 0.246 112 A C 0.296 177.929 177.584 0.082 0.000 1.078 112 A CA 0.744 52.781 52.037 -0.001 0.000 0.770 112 A CB -0.271 18.684 19.000 -0.075 0.000 1.011 112 A HN 0.811 nan 8.150 nan 0.000 0.494 113 T N 0.910 115.557 114.554 0.155 0.000 2.895 113 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 113 T C 0.032 174.792 174.700 0.100 0.000 1.014 113 T CA -0.877 61.285 62.100 0.104 0.000 1.037 113 T CB 1.002 69.933 68.868 0.105 0.000 1.006 113 T HN 0.643 nan 8.240 nan 0.000 0.468 114 R N 1.435 121.978 120.500 0.071 0.000 2.491 114 R HA 0.524 4.864 4.340 -0.000 0.000 0.283 114 R C 0.306 176.652 176.300 0.077 0.000 1.072 114 R CA -0.150 55.991 56.100 0.068 0.000 1.048 114 R CB 0.735 31.061 30.300 0.044 0.000 0.983 114 R HN 0.991 nan 8.270 nan 0.000 0.450 115 S N -0.042 115.707 115.700 0.082 0.000 2.672 115 S HA 0.028 4.498 4.470 -0.000 0.000 0.271 115 S C 0.664 175.262 174.600 -0.002 0.000 1.171 115 S CA -0.983 57.266 58.200 0.081 0.000 0.817 115 S CB 1.606 64.916 63.200 0.185 0.000 1.150 115 S HN 0.720 nan 8.310 nan 0.000 0.478 116 Q N -0.444 119.285 119.800 -0.119 0.000 2.173 116 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 116 Q C 0.752 176.440 176.000 -0.522 0.000 0.989 116 Q CA 2.229 57.774 55.803 -0.430 0.000 0.872 116 Q CB -0.366 27.903 28.738 -0.781 0.000 0.909 116 Q HN 0.780 nan 8.270 nan 0.000 0.420 117 F N -1.063 118.887 119.950 -0.001 0.000 2.749 117 F HA 0.209 4.735 4.527 -0.000 0.000 0.300 117 F C -0.037 175.776 175.800 0.022 0.000 1.103 117 F CA -0.256 57.745 58.000 0.001 0.000 1.342 117 F CB 1.014 40.031 39.000 0.029 0.000 1.098 117 F HN -0.218 nan 8.300 nan 0.000 0.586 118 V N 1.642 121.654 119.914 0.164 0.000 2.524 118 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 118 V C -0.830 175.336 176.094 0.120 0.000 1.035 118 V CA -0.588 61.805 62.300 0.155 0.000 0.867 118 V CB 1.567 33.501 31.823 0.186 0.000 1.004 118 V HN -0.026 nan 8.190 nan 0.000 0.426 119 Q N 4.803 124.693 119.800 0.151 0.000 2.386 119 Q HA 0.422 4.762 4.340 -0.000 0.000 0.274 119 Q C -2.972 173.203 176.000 0.291 0.000 1.011 119 Q CA -1.521 54.392 55.803 0.184 0.000 0.867 119 Q CB 3.556 32.407 28.738 0.190 0.000 1.409 119 Q HN 0.397 nan 8.270 nan 0.000 0.395 120 P HA 0.259 nan 4.420 nan 0.000 0.274 120 P C -0.259 177.148 177.300 0.177 0.000 1.231 120 P CA -0.338 62.888 63.100 0.210 0.000 0.790 120 P CB 1.114 32.883 31.700 0.115 0.000 0.951 121 I N 1.247 121.832 120.570 0.024 0.000 2.577 121 I HA 0.208 4.377 4.170 -0.000 0.000 0.300 121 I C -0.104 175.863 176.117 -0.250 0.000 0.990 121 I CA -0.725 60.339 61.300 -0.394 0.000 1.283 121 I CB 0.973 38.504 38.000 -0.781 0.000 1.411 121 I HN 0.329 nan 8.210 nan 0.000 0.515 122 C N 6.424 125.496 119.300 -0.380 0.000 2.601 122 C HA 0.339 4.799 4.460 -0.000 0.000 0.409 122 C C 0.285 175.257 174.990 -0.030 0.000 1.293 122 C CA -0.681 58.178 59.018 -0.265 0.000 2.101 122 C CB -0.194 27.157 27.740 -0.647 0.000 2.639 122 C HN 0.499 nan 8.230 nan 0.000 0.592 123 L N 5.440 126.727 121.223 0.106 0.000 2.312 123 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 123 L C -1.630 175.431 176.870 0.319 0.000 1.070 123 L CA -1.169 53.784 54.840 0.189 0.000 0.805 123 L CB 0.935 43.067 42.059 0.121 0.000 1.174 123 L HN 0.501 nan 8.230 nan 0.000 0.434 124 P HA 0.135 nan 4.420 nan 0.000 0.276 124 P C -0.710 176.638 177.300 0.080 0.000 1.252 124 P CA -0.581 62.614 63.100 0.158 0.000 0.802 124 P CB 0.806 32.621 31.700 0.191 0.000 1.035 125 E N 0.873 121.070 120.200 -0.006 0.000 2.390 125 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 125 E C -1.993 174.608 176.600 0.002 0.000 1.076 125 E CA -1.556 54.841 56.400 -0.005 0.000 0.905 125 E CB -0.527 29.147 29.700 -0.044 0.000 0.984 125 E HN 0.303 nan 8.360 nan 0.000 0.427 126 P HA -0.009 nan 4.420 nan 0.000 0.264 126 P C 0.703 177.992 177.300 -0.018 0.000 1.193 126 P CA 0.964 64.063 63.100 -0.002 0.000 0.763 126 P CB 0.375 32.076 31.700 0.001 0.000 0.810 127 G N 2.181 110.966 108.800 -0.026 0.000 2.284 127 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.261 127 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.261 127 G C 0.492 175.383 174.900 -0.016 0.000 0.997 127 G CA 0.463 45.546 45.100 -0.028 0.000 0.621 127 G HN 0.831 nan 8.290 nan 0.000 0.534 128 S N 0.356 116.045 115.700 -0.018 0.000 2.573 128 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 128 S C 0.343 174.967 174.600 0.041 0.000 1.346 128 S CA 1.163 59.334 58.200 -0.049 0.000 1.034 128 S CB 1.524 64.652 63.200 -0.121 0.000 0.879 128 S HN 1.894 nan 8.310 nan 0.000 0.528 129 T N -1.203 113.317 114.554 -0.057 0.000 2.812 129 T HA 0.732 5.082 4.350 -0.000 0.000 0.294 129 T C -1.091 173.401 174.700 -0.347 0.000 1.159 129 T CA -0.855 61.275 62.100 0.050 0.000 1.008 129 T CB 0.662 69.589 68.868 0.098 0.000 1.289 129 T HN 0.505 nan 8.240 nan 0.000 0.514 130 F N 1.465 121.194 119.950 -0.367 0.000 2.538 130 F HA 0.648 5.174 4.527 -0.000 0.000 0.325 130 F C -1.873 173.782 175.800 -0.242 0.000 1.066 130 F CA -2.084 55.621 58.000 -0.491 0.000 0.946 130 F CB 1.427 39.910 39.000 -0.861 0.000 1.199 130 F HN 0.472 nan 8.300 nan 0.000 0.473 131 P HA 0.186 nan 4.420 nan 0.000 0.270 131 P C -0.976 176.377 177.300 0.089 0.000 1.223 131 P CA -0.419 62.709 63.100 0.045 0.000 0.785 131 P CB 0.475 32.208 31.700 0.055 0.000 0.923 132 A N 1.052 123.918 122.820 0.077 0.000 2.546 132 A HA 0.407 4.726 4.320 -0.000 0.000 0.243 132 A C 1.473 179.100 177.584 0.073 0.000 1.063 132 A CA 0.742 52.822 52.037 0.071 0.000 0.757 132 A CB -1.329 17.709 19.000 0.063 0.000 0.991 132 A HN 0.958 nan 8.150 nan 0.000 0.503 133 G N 0.950 109.784 108.800 0.057 0.000 2.195 133 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.246 133 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.246 133 G C 0.278 175.201 174.900 0.038 0.000 0.984 133 G CA 0.640 45.763 45.100 0.038 0.000 0.633 133 G HN 1.492 nan 8.290 nan 0.000 0.525 134 H N 1.718 120.772 119.070 -0.027 0.000 3.070 134 H HA 0.426 4.982 4.556 -0.000 0.000 0.313 134 H C 0.757 176.025 175.328 -0.100 0.000 0.997 134 H CA 0.694 56.714 56.048 -0.047 0.000 1.438 134 H CB 0.409 30.145 29.762 -0.042 0.000 1.455 134 H HN 0.258 nan 8.280 nan 0.000 0.575 135 K N 5.685 125.868 120.400 -0.363 0.000 2.262 135 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 135 K C -0.528 175.942 176.600 -0.216 0.000 1.090 135 K CA -0.366 55.783 56.287 -0.231 0.000 0.918 135 K CB 0.188 32.582 32.500 -0.177 0.000 1.139 135 K HN 0.469 nan 8.250 nan 0.000 0.462 136 c N 1.803 120.317 118.600 -0.144 0.000 2.354 136 c HA 0.390 4.960 4.570 -0.000 0.000 0.381 136 c C 0.119 174.167 174.090 -0.070 0.000 1.240 136 c CA -0.738 55.516 56.329 -0.124 0.000 2.089 136 c CB 1.096 43.497 42.510 -0.182 0.000 2.234 136 c HN 0.701 nan 8.230 nan 0.000 0.544 137 Q N 0.794 120.578 119.800 -0.025 0.000 2.347 137 Q HA 0.751 5.091 4.340 -0.000 0.000 0.271 137 Q C -1.197 174.822 176.000 0.032 0.000 1.064 137 Q CA -0.363 55.461 55.803 0.036 0.000 0.800 137 Q CB 1.466 30.280 28.738 0.128 0.000 1.304 137 Q HN 0.769 nan 8.270 nan 0.000 0.438 138 I N -0.438 120.143 120.570 0.018 0.000 2.648 138 I HA 1.007 5.177 4.170 -0.000 0.000 0.304 138 I C -0.935 175.118 176.117 -0.108 0.000 1.009 138 I CA -0.961 60.344 61.300 0.009 0.000 1.114 138 I CB 2.098 40.145 38.000 0.078 0.000 1.293 138 I HN 0.600 nan 8.210 nan 0.000 0.449 139 A N 2.842 125.555 122.820 -0.180 0.000 2.549 139 A HA 0.986 5.306 4.320 -0.000 0.000 0.297 139 A C -0.471 176.944 177.584 -0.280 0.000 1.061 139 A CA -0.095 51.717 52.037 -0.375 0.000 0.690 139 A CB 1.589 20.080 19.000 -0.849 0.000 1.287 139 A HN 1.470 nan 8.150 nan 0.000 0.402 140 G N -0.712 107.857 108.800 -0.385 0.000 2.338 140 G HA2 0.425 4.384 3.960 -0.000 0.000 0.295 140 G HA3 0.425 4.384 3.960 -0.000 0.000 0.295 140 G C -0.831 173.855 174.900 -0.357 0.000 1.461 140 G CA -0.509 44.423 45.100 -0.281 0.000 0.817 140 G HN 0.772 nan 8.290 nan 0.000 0.556 141 W N 1.117 122.470 121.300 0.090 0.000 3.102 141 W HA 0.366 5.026 4.660 -0.000 0.000 0.401 141 W C 1.110 177.599 176.519 -0.049 0.000 1.070 141 W CA -0.117 57.213 57.345 -0.024 0.000 1.921 141 W CB 0.838 30.259 29.460 -0.065 0.000 1.118 141 W HN 0.802 nan 8.180 nan 0.000 0.647 142 G N -0.111 108.806 108.800 0.195 0.000 2.611 142 G HA2 0.050 4.010 3.960 -0.000 0.000 0.273 142 G HA3 0.050 4.010 3.960 -0.000 0.000 0.273 142 G C -0.187 174.796 174.900 0.138 0.000 1.305 142 G CA -0.496 44.711 45.100 0.178 0.000 1.010 142 G HN 0.224 nan 8.290 nan 0.000 0.509 143 H N -0.709 118.304 119.070 -0.095 0.000 2.972 143 H HA 0.002 4.558 4.556 -0.000 0.000 0.343 143 H C 1.075 176.360 175.328 -0.072 0.000 1.054 143 H CA -0.284 55.690 56.048 -0.122 0.000 1.412 143 H CB 1.264 30.946 29.762 -0.134 0.000 1.385 143 H HN 0.145 nan 8.280 nan 0.000 0.600 144 L N 1.774 123.007 121.223 0.016 0.000 2.418 144 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 144 L C -0.109 176.763 176.870 0.003 0.000 1.125 144 L CA 0.989 55.826 54.840 -0.004 0.000 0.835 144 L CB -0.031 42.010 42.059 -0.030 0.000 0.953 144 L HN 0.676 nan 8.230 nan 0.000 0.454 145 D N -2.729 117.681 120.400 0.015 0.000 2.626 145 D HA 0.057 4.697 4.640 -0.000 0.000 0.278 145 D C 0.353 176.676 176.300 0.039 0.000 1.211 145 D CA -0.621 53.388 54.000 0.014 0.000 0.903 145 D CB 1.486 42.283 40.800 -0.004 0.000 1.408 145 D HN -0.178 nan 8.370 nan 0.000 0.454 146 E N 0.022 120.237 120.200 0.025 0.000 2.072 146 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 146 E C 1.241 177.864 176.600 0.039 0.000 0.985 146 E CA 1.423 57.840 56.400 0.029 0.000 0.801 146 E CB 0.145 29.853 29.700 0.013 0.000 0.750 146 E HN 0.445 nan 8.360 nan 0.000 0.452 147 N N -0.296 118.415 118.700 0.019 0.000 2.290 147 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 147 N C 0.497 176.004 175.510 -0.006 0.000 1.016 147 N CA 0.458 53.513 53.050 0.009 0.000 0.871 147 N CB -0.306 38.180 38.487 -0.002 0.000 0.987 147 N HN -0.099 nan 8.380 nan 0.000 0.431 148 V N 1.651 121.551 119.914 -0.023 0.000 2.364 148 V HA 0.126 4.246 4.120 -0.000 0.000 0.252 148 V C 0.610 176.610 176.094 -0.157 0.000 1.075 148 V CA -0.378 61.878 62.300 -0.073 0.000 1.033 148 V CB -0.365 31.416 31.823 -0.071 0.000 1.116 148 V HN 0.335 nan 8.190 nan 0.000 0.488 149 S N 3.786 119.364 115.700 -0.203 0.000 2.593 149 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 149 S C 0.379 174.600 174.600 -0.631 0.000 1.334 149 S CA 0.525 58.426 58.200 -0.498 0.000 1.015 149 S CB 0.850 63.927 63.200 -0.204 0.000 0.912 149 S HN 1.739 nan 8.310 nan 0.000 0.541 150 G N 2.076 110.276 108.800 -1.001 0.000 3.326 150 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.681 150 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.681 150 G C -1.156 173.370 174.900 -0.623 0.000 1.255 150 G CA -0.960 43.778 45.100 -0.604 0.000 0.976 150 G HN 0.623 nan 8.290 nan 0.000 0.563 151 Y N 1.334 121.408 120.300 -0.378 0.000 2.578 151 Y HA 0.412 4.962 4.550 -0.000 0.000 0.339 151 Y C 1.589 177.288 175.900 -0.336 0.000 1.231 151 Y CA 1.078 58.888 58.100 -0.484 0.000 1.461 151 Y CB 0.895 38.687 38.460 -1.112 0.000 1.323 151 Y HN 0.657 nan 8.280 nan 0.000 0.590 152 S N 0.952 116.607 115.700 -0.075 0.000 2.549 152 S HA 0.023 4.493 4.470 -0.000 0.000 0.283 152 S C 1.300 175.969 174.600 0.114 0.000 1.320 152 S CA -0.090 58.123 58.200 0.022 0.000 1.058 152 S CB 0.310 63.544 63.200 0.056 0.000 0.882 152 S HN 0.822 nan 8.310 nan 0.000 0.498 153 S N 3.533 119.314 115.700 0.136 0.000 2.383 153 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 153 S C 0.741 175.537 174.600 0.327 0.000 1.026 153 S CA 0.746 59.087 58.200 0.234 0.000 0.981 153 S CB -0.464 62.860 63.200 0.207 0.000 0.818 153 S HN 0.919 nan 8.310 nan 0.000 0.472 154 S N 0.118 115.920 115.700 0.170 0.000 2.697 154 S HA 0.685 5.155 4.470 -0.000 0.000 0.289 154 S C -0.923 173.571 174.600 -0.177 0.000 1.149 154 S CA -1.058 57.090 58.200 -0.087 0.000 0.850 154 S CB 0.866 63.692 63.200 -0.624 0.000 1.151 154 S HN 0.326 nan 8.310 nan 0.000 0.491 155 L N 1.508 122.427 121.223 -0.508 0.000 2.453 155 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 155 L C 0.203 176.833 176.870 -0.399 0.000 1.182 155 L CA 0.762 55.185 54.840 -0.695 0.000 0.858 155 L CB -0.151 41.529 42.059 -0.632 0.000 1.120 155 L HN 0.732 nan 8.230 nan 0.000 0.474 156 R N 3.581 123.844 120.500 -0.394 0.000 2.892 156 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 156 R C -1.104 175.071 176.300 -0.209 0.000 1.025 156 R CA -0.826 55.147 56.100 -0.211 0.000 0.982 156 R CB 2.170 32.382 30.300 -0.146 0.000 1.185 156 R HN 0.819 nan 8.270 nan 0.000 0.484 157 E N 0.174 120.311 120.200 -0.106 0.000 2.413 157 E HA 0.749 5.099 4.350 -0.000 0.000 0.277 157 E C -1.920 174.671 176.600 -0.016 0.000 0.958 157 E CA -1.160 55.191 56.400 -0.081 0.000 0.779 157 E CB 2.226 31.932 29.700 0.010 0.000 1.278 157 E HN 0.589 nan 8.360 nan 0.000 0.456 158 A N 1.922 124.746 122.820 0.007 0.000 2.574 158 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 158 A C -1.320 176.304 177.584 0.066 0.000 1.062 158 A CA -0.861 51.204 52.037 0.046 0.000 0.686 158 A CB 1.186 20.221 19.000 0.060 0.000 1.285 158 A HN 0.536 nan 8.150 nan 0.000 0.403 159 L N 1.852 123.128 121.223 0.087 0.000 2.331 159 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 159 L C -0.204 176.734 176.870 0.113 0.000 1.106 159 L CA -0.705 54.183 54.840 0.079 0.000 0.824 159 L CB 1.222 43.324 42.059 0.073 0.000 1.142 159 L HN 0.623 nan 8.230 nan 0.000 0.443 160 V N 1.832 121.740 119.914 -0.010 0.000 2.531 160 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 160 V C -2.610 173.348 176.094 -0.227 0.000 1.034 160 V CA -2.194 60.011 62.300 -0.158 0.000 0.865 160 V CB 1.609 33.356 31.823 -0.126 0.000 0.995 160 V HN 0.498 nan 8.190 nan 0.000 0.424 161 P HA 0.449 nan 4.420 nan 0.000 0.288 161 P C -0.388 176.808 177.300 -0.174 0.000 1.267 161 P CA -0.535 62.439 63.100 -0.210 0.000 0.815 161 P CB 1.416 33.002 31.700 -0.190 0.000 0.989 162 L N 2.234 123.405 121.223 -0.088 0.000 2.453 162 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 162 L C 0.461 177.327 176.870 -0.008 0.000 1.182 162 L CA -0.382 54.433 54.840 -0.041 0.000 0.858 162 L CB 0.268 42.339 42.059 0.021 0.000 1.120 162 L HN 0.120 nan 8.230 nan 0.000 0.474 163 V N 3.071 122.989 119.914 0.005 0.000 2.427 163 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 163 V C 0.682 176.787 176.094 0.018 0.000 1.034 163 V CA -0.837 61.490 62.300 0.045 0.000 0.893 163 V CB 1.505 33.387 31.823 0.098 0.000 0.982 163 V HN 0.922 nan 8.190 nan 0.000 0.452 164 A N 3.188 125.987 122.820 -0.034 0.000 2.561 164 A HA 0.082 4.402 4.320 -0.000 0.000 0.234 164 A C 1.173 178.670 177.584 -0.145 0.000 1.055 164 A CA -0.073 51.903 52.037 -0.102 0.000 0.756 164 A CB -0.081 18.783 19.000 -0.226 0.000 0.986 164 A HN 0.920 nan 8.150 nan 0.000 0.505 165 D N 0.930 121.313 120.400 -0.028 0.000 2.104 165 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 165 D C 1.768 178.079 176.300 0.018 0.000 0.994 165 D CA 2.207 56.222 54.000 0.025 0.000 0.830 165 D CB -0.444 40.402 40.800 0.077 0.000 0.959 165 D HN 0.912 nan 8.370 nan 0.000 0.452 166 H N 1.000 120.107 119.070 0.062 0.000 2.456 166 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 166 H C 1.489 176.854 175.328 0.061 0.000 1.079 166 H CA 1.014 57.094 56.048 0.053 0.000 1.322 166 H CB -0.136 29.646 29.762 0.034 0.000 1.388 166 H HN 0.118 nan 8.280 nan 0.000 0.538 167 K N 0.287 120.477 120.400 -0.351 0.000 2.062 167 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 167 K C 2.616 179.260 176.600 0.073 0.000 1.051 167 K CA 0.969 57.187 56.287 -0.116 0.000 0.941 167 K CB -0.227 32.171 32.500 -0.170 0.000 0.719 167 K HN 0.219 nan 8.250 nan 0.000 0.440 168 c N 1.992 120.640 118.600 0.081 0.000 2.413 168 c HA -0.076 4.494 4.570 -0.000 0.000 0.276 168 c C 1.687 175.885 174.090 0.181 0.000 1.236 168 c CA 1.357 57.781 56.329 0.158 0.000 1.735 168 c CB -0.733 41.840 42.510 0.106 0.000 2.031 168 c HN 0.450 nan 8.230 nan 0.000 0.474 169 S N 1.664 117.446 115.700 0.137 0.000 3.940 169 S HA 0.211 4.681 4.470 -0.000 0.000 0.210 169 S C 1.029 175.702 174.600 0.122 0.000 1.419 169 S CA 0.555 58.841 58.200 0.144 0.000 0.912 169 S CB -0.231 63.040 63.200 0.119 0.000 1.489 169 S HN 0.774 nan 8.310 nan 0.000 0.469 170 E N 0.406 120.602 120.200 -0.007 0.000 2.998 170 E HA -0.355 3.994 4.350 -0.000 0.000 0.296 170 E C 0.694 177.262 176.600 -0.054 0.000 1.155 170 E CA 2.148 58.521 56.400 -0.044 0.000 1.131 170 E CB -1.955 27.691 29.700 -0.090 0.000 1.113 170 E HN 0.603 nan 8.360 nan 0.000 0.330 171 V N -0.698 119.195 119.914 -0.035 0.000 2.686 171 V HA -0.034 4.085 4.120 -0.000 0.000 0.213 171 V C 1.725 177.646 176.094 -0.288 0.000 1.163 171 V CA 1.576 63.790 62.300 -0.144 0.000 1.208 171 V CB -0.617 31.218 31.823 0.020 0.000 0.840 171 V HN 0.160 nan 8.190 nan 0.000 0.505 172 Y N 0.189 120.544 120.300 0.092 0.000 2.426 172 Y HA 0.526 5.076 4.550 -0.000 0.000 0.249 172 Y C 1.541 177.519 175.900 0.129 0.000 1.103 172 Y CA 0.199 58.371 58.100 0.121 0.000 1.256 172 Y CB 0.019 38.538 38.460 0.099 0.000 1.208 172 Y HN 0.544 nan 8.280 nan 0.000 0.519 173 G N 1.521 110.449 108.800 0.214 0.000 2.614 173 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.303 173 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.303 173 G C 1.466 176.458 174.900 0.153 0.000 1.270 173 G CA 0.793 45.983 45.100 0.150 0.000 0.988 173 G HN 0.630 nan 8.290 nan 0.000 0.551 174 A N -0.703 122.187 122.820 0.116 0.000 2.216 174 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 174 A C 1.874 179.518 177.584 0.100 0.000 1.160 174 A CA 2.133 54.225 52.037 0.091 0.000 0.725 174 A CB -0.350 18.685 19.000 0.058 0.000 0.784 174 A HN 0.582 nan 8.150 nan 0.000 0.472 175 D N -0.078 120.415 120.400 0.155 0.000 2.312 175 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 175 D C 0.451 176.886 176.300 0.224 0.000 0.964 175 D CA 0.491 54.585 54.000 0.156 0.000 0.877 175 D CB -0.022 40.919 40.800 0.234 0.000 0.924 175 D HN 0.252 nan 8.370 nan 0.000 0.515 176 I N 1.823 122.532 120.570 0.232 0.000 2.416 176 I HA 0.028 4.197 4.170 -0.000 0.000 0.288 176 I C 0.995 177.178 176.117 0.110 0.000 1.051 176 I CA -0.313 61.100 61.300 0.189 0.000 1.375 176 I CB 0.647 38.739 38.000 0.153 0.000 1.407 176 I HN -0.170 nan 8.210 nan 0.000 0.516 177 S N 8.266 124.017 115.700 0.085 0.000 2.651 177 S HA 0.558 5.028 4.470 -0.000 0.000 0.291 177 S C -1.809 172.807 174.600 0.028 0.000 1.141 177 S CA -1.231 56.989 58.200 0.034 0.000 1.027 177 S CB 1.776 64.968 63.200 -0.013 0.000 1.043 177 S HN 0.465 nan 8.310 nan 0.000 0.530 178 P HA 0.002 nan 4.420 nan 0.000 0.231 178 P C 0.273 177.556 177.300 -0.027 0.000 1.158 178 P CA 0.682 63.780 63.100 -0.003 0.000 0.763 178 P CB -0.207 31.488 31.700 -0.008 0.000 0.805 179 N N -0.663 118.022 118.700 -0.025 0.000 2.383 179 N HA 0.120 4.859 4.740 -0.000 0.000 0.192 179 N C 0.764 176.310 175.510 0.060 0.000 1.141 179 N CA 0.527 53.571 53.050 -0.010 0.000 0.851 179 N CB -0.007 38.490 38.487 0.017 0.000 0.976 179 N HN 0.332 nan 8.380 nan 0.000 0.465 180 M N 0.172 119.797 119.600 0.041 0.000 2.727 180 M HA 0.532 5.012 4.480 -0.000 0.000 0.300 180 M C -1.082 175.226 176.300 0.014 0.000 1.246 180 M CA -1.111 54.219 55.300 0.050 0.000 0.835 180 M CB 2.424 35.075 32.600 0.086 0.000 1.755 180 M HN -0.179 nan 8.290 nan 0.000 0.473 181 L N -1.570 119.658 121.223 0.008 0.000 2.540 181 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 181 L C -1.618 175.273 176.870 0.034 0.000 1.001 181 L CA -0.599 54.249 54.840 0.012 0.000 0.843 181 L CB 1.535 43.589 42.059 -0.008 0.000 1.436 181 L HN 0.722 nan 8.230 nan 0.000 0.410 182 c N 1.442 120.060 118.600 0.030 0.000 2.366 182 c HA 0.973 5.543 4.570 -0.000 0.000 0.345 182 c C 0.366 174.466 174.090 0.016 0.000 1.209 182 c CA 0.240 56.590 56.329 0.035 0.000 2.050 182 c CB 0.856 43.380 42.510 0.023 0.000 2.359 182 c HN 1.095 nan 8.230 nan 0.000 0.527 183 A N 2.967 125.807 122.820 0.034 0.000 2.611 183 A HA 0.637 4.957 4.320 -0.000 0.000 0.282 183 A C -1.187 176.341 177.584 -0.093 0.000 1.114 183 A CA -0.404 51.567 52.037 -0.110 0.000 0.800 183 A CB 0.147 18.932 19.000 -0.359 0.000 1.325 183 A HN 0.769 nan 8.150 nan 0.000 0.411 184 Y N 0.116 120.340 120.300 -0.125 0.000 2.334 184 Y HA 0.537 5.087 4.550 -0.000 0.000 0.325 184 Y C 0.735 176.480 175.900 -0.258 0.000 1.308 184 Y CA -0.176 57.877 58.100 -0.078 0.000 1.389 184 Y CB 0.596 39.061 38.460 0.009 0.000 1.328 184 Y HN 0.598 nan 8.280 nan 0.000 0.532 185 F N -0.757 119.299 119.950 0.177 0.000 2.682 185 F HA 0.091 4.618 4.527 -0.000 0.000 0.308 185 F C 0.773 176.586 175.800 0.021 0.000 1.093 185 F CA -0.267 57.783 58.000 0.082 0.000 1.244 185 F CB 0.443 39.499 39.000 0.094 0.000 1.052 185 F HN 0.497 nan 8.300 nan 0.000 0.573 186 D N -1.260 119.260 120.400 0.200 0.000 2.559 186 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 186 D C -0.065 176.231 176.300 -0.007 0.000 1.226 186 D CA -0.110 53.930 54.000 0.066 0.000 0.830 186 D CB -0.520 40.320 40.800 0.066 0.000 1.028 186 D HN 0.101 nan 8.370 nan 0.000 0.492 187 C N 1.756 121.054 119.300 -0.003 0.000 3.443 187 C HA -0.104 4.356 4.460 -0.000 0.000 0.300 187 C C 0.904 175.859 174.990 -0.058 0.000 1.072 187 C CA -0.063 58.937 59.018 -0.030 0.000 2.449 187 C CB -3.071 24.642 27.740 -0.045 0.000 1.474 187 C HN 0.640 nan 8.230 nan 0.000 0.523 188 S N 0.073 115.754 115.700 -0.030 0.000 2.617 188 S HA 0.823 5.293 4.470 -0.000 0.000 0.269 188 S C -0.472 174.223 174.600 0.159 0.000 1.292 188 S CA -0.102 58.143 58.200 0.076 0.000 1.010 188 S CB 2.492 65.740 63.200 0.080 0.000 0.944 188 S HN 0.808 nan 8.310 nan 0.000 0.536 189 D N -1.107 119.348 120.400 0.091 0.000 2.694 189 D HA 0.544 5.183 4.640 -0.000 0.000 0.260 189 D C -0.722 175.606 176.300 0.046 0.000 1.250 189 D CA -0.290 53.755 54.000 0.074 0.000 0.763 189 D CB 1.554 42.378 40.800 0.040 0.000 1.311 189 D HN 0.841 nan 8.370 nan 0.000 0.420 190 A N 0.139 122.978 122.820 0.032 0.000 2.346 190 A HA 0.621 4.941 4.320 -0.000 0.000 0.252 190 A C 0.147 177.724 177.584 -0.012 0.000 1.089 190 A CA -0.117 51.925 52.037 0.009 0.000 0.797 190 A CB 0.498 19.486 19.000 -0.019 0.000 1.047 190 A HN 0.621 nan 8.150 nan 0.000 0.494 191 c N -1.367 117.227 118.600 -0.009 0.000 3.311 191 c HA 0.492 5.062 4.570 -0.000 0.000 0.366 191 c C -0.386 173.662 174.090 -0.071 0.000 1.694 191 c CA -0.554 55.755 56.329 -0.033 0.000 1.244 191 c CB 0.865 43.369 42.510 -0.010 0.000 2.038 191 c HN 0.958 nan 8.230 nan 0.000 0.436 192 Q N 0.420 120.110 119.800 -0.185 0.000 2.283 192 Q HA 0.346 4.686 4.340 -0.000 0.000 0.301 192 Q C 1.078 176.909 176.000 -0.283 0.000 1.063 192 Q CA 1.709 57.325 55.803 -0.311 0.000 0.952 192 Q CB 0.324 28.705 28.738 -0.595 0.000 1.166 192 Q HN 1.315 nan 8.270 nan 0.000 0.381 193 G N 2.898 111.681 108.800 -0.028 0.000 2.195 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 193 G C 0.319 175.417 174.900 0.331 0.000 0.984 193 G CA 0.216 45.471 45.100 0.260 0.000 0.633 193 G HN 0.707 nan 8.290 nan 0.000 0.525 194 D N 0.696 121.201 120.400 0.175 0.000 2.392 194 D HA 0.197 4.836 4.640 -0.000 0.000 0.206 194 D C 1.270 177.648 176.300 0.129 0.000 1.046 194 D CA 0.589 54.688 54.000 0.165 0.000 0.865 194 D CB 0.197 41.050 40.800 0.087 0.000 0.969 194 D HN 0.342 nan 8.370 nan 0.000 0.509 195 S N -0.177 115.587 115.700 0.106 0.000 2.573 195 S HA 0.268 4.738 4.470 -0.000 0.000 0.297 195 S C 1.587 176.204 174.600 0.027 0.000 1.280 195 S CA 0.920 59.175 58.200 0.092 0.000 1.061 195 S CB 0.847 64.132 63.200 0.142 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.298 111.120 108.800 0.037 0.000 2.268 196 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.240 196 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.240 196 G C 0.475 175.424 174.900 0.083 0.000 1.010 196 G CA -0.033 45.081 45.100 0.024 0.000 0.618 196 G HN 1.190 nan 8.290 nan 0.000 0.516 197 G N 1.668 110.533 108.800 0.108 0.000 2.630 197 G HA2 0.471 4.431 3.960 -0.000 0.000 0.236 197 G HA3 0.471 4.431 3.960 -0.000 0.000 0.236 197 G C -1.542 173.455 174.900 0.162 0.000 1.248 197 G CA 0.207 45.392 45.100 0.143 0.000 0.844 197 G HN 0.426 nan 8.290 nan 0.000 0.588 198 P HA 0.153 nan 4.420 nan 0.000 0.275 198 P C -0.592 176.802 177.300 0.156 0.000 1.228 198 P CA -0.535 62.666 63.100 0.169 0.000 0.786 198 P CB 1.522 33.341 31.700 0.197 0.000 0.927 199 L N 2.877 124.169 121.223 0.115 0.000 2.259 199 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 199 L C -0.315 176.553 176.870 -0.004 0.000 1.051 199 L CA -0.515 54.314 54.840 -0.017 0.000 0.824 199 L CB 0.006 41.891 42.059 -0.289 0.000 1.206 199 L HN 0.386 nan 8.230 nan 0.000 0.429 200 A N 5.054 127.882 122.820 0.013 0.000 2.260 200 A HA 0.598 4.918 4.320 -0.000 0.000 0.308 200 A C -0.533 177.007 177.584 -0.073 0.000 1.254 200 A CA -0.432 51.602 52.037 -0.005 0.000 0.874 200 A CB 0.177 19.235 19.000 0.098 0.000 1.153 200 A HN 0.769 nan 8.150 nan 0.000 0.527 201 c N 2.213 120.711 118.600 -0.170 0.000 2.322 201 c HA 0.531 5.101 4.570 -0.000 0.000 0.324 201 c C 0.450 174.434 174.090 -0.176 0.000 1.284 201 c CA -0.559 55.520 56.329 -0.417 0.000 1.606 201 c CB 0.488 42.220 42.510 -1.296 0.000 2.251 201 c HN 0.925 nan 8.230 nan 0.000 0.502 202 E N 2.687 122.905 120.200 0.030 0.000 2.227 202 E HA 0.330 4.680 4.350 -0.000 0.000 0.282 202 E C -0.561 176.300 176.600 0.436 0.000 1.015 202 E CA -0.237 56.295 56.400 0.221 0.000 0.823 202 E CB 0.669 30.456 29.700 0.145 0.000 1.081 202 E HN 0.625 nan 8.360 nan 0.000 0.396 203 K N 4.117 124.790 120.400 0.454 0.000 2.579 203 K HA 0.175 4.495 4.320 -0.000 0.000 0.250 203 K C -1.008 175.745 176.600 0.255 0.000 0.952 203 K CA -0.540 55.965 56.287 0.363 0.000 0.857 203 K CB 0.563 33.207 32.500 0.240 0.000 1.123 203 K HN 0.612 nan 8.250 nan 0.000 0.433 204 N N 2.828 121.632 118.700 0.172 0.000 2.740 204 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 204 N C 0.457 176.031 175.510 0.107 0.000 1.062 204 N CA 1.560 54.679 53.050 0.116 0.000 0.704 204 N CB -1.304 37.238 38.487 0.091 0.000 0.968 204 N HN 1.111 nan 8.380 nan 0.000 0.547 205 G N -2.994 105.872 108.800 0.110 0.000 2.179 205 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.260 205 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.260 205 G C -0.097 174.844 174.900 0.068 0.000 0.977 205 G CA 0.321 45.469 45.100 0.080 0.000 0.641 205 G HN 0.578 nan 8.290 nan 0.000 0.533 206 V N 0.742 120.704 119.914 0.081 0.000 2.448 206 V HA 0.807 4.926 4.120 -0.000 0.000 0.295 206 V C 0.605 176.649 176.094 -0.083 0.000 1.025 206 V CA -0.526 61.751 62.300 -0.037 0.000 0.859 206 V CB 1.577 33.354 31.823 -0.076 0.000 0.988 206 V HN 1.125 nan 8.190 nan 0.000 0.431 207 A N 4.784 127.463 122.820 -0.234 0.000 2.362 207 A HA 0.727 5.047 4.320 -0.000 0.000 0.276 207 A C -1.037 176.232 177.584 -0.525 0.000 1.153 207 A CA -0.042 51.819 52.037 -0.293 0.000 0.813 207 A CB 0.024 18.766 19.000 -0.431 0.000 1.081 207 A HN 0.722 nan 8.150 nan 0.000 0.507 208 Y N 0.969 121.179 120.300 -0.151 0.000 2.468 208 Y HA 0.447 4.996 4.550 -0.000 0.000 0.342 208 Y C 0.077 175.923 175.900 -0.091 0.000 1.021 208 Y CA -0.843 57.208 58.100 -0.081 0.000 1.079 208 Y CB 1.845 40.372 38.460 0.111 0.000 1.226 208 Y HN 0.572 nan 8.280 nan 0.000 0.460 209 L N 3.361 124.636 121.223 0.087 0.000 2.385 209 L HA 0.099 4.439 4.340 -0.000 0.000 0.285 209 L C -0.134 176.851 176.870 0.191 0.000 1.125 209 L CA 0.423 55.306 54.840 0.072 0.000 0.890 209 L CB -0.686 41.398 42.059 0.041 0.000 1.251 209 L HN 0.762 nan 8.230 nan 0.000 0.445 210 Y N 3.721 124.030 120.300 0.014 0.000 2.436 210 Y HA 0.486 5.036 4.550 -0.000 0.000 0.288 210 Y C 1.068 176.978 175.900 0.018 0.000 1.112 210 Y CA 0.243 58.354 58.100 0.018 0.000 1.220 210 Y CB 0.619 39.023 38.460 -0.093 0.000 1.073 210 Y HN 0.505 nan 8.280 nan 0.000 0.552 211 G N -0.310 108.498 108.800 0.014 0.000 2.690 211 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 211 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 211 G C -1.934 173.055 174.900 0.149 0.000 1.403 211 G CA -0.777 44.335 45.100 0.021 0.000 0.864 211 G HN -0.021 nan 8.290 nan 0.000 0.480 212 I N 0.766 121.460 120.570 0.207 0.000 2.433 212 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 212 I C 0.045 176.294 176.117 0.220 0.000 1.001 212 I CA -0.759 60.657 61.300 0.194 0.000 1.119 212 I CB 2.260 40.320 38.000 0.100 0.000 1.289 212 I HN 0.287 nan 8.210 nan 0.000 0.438 213 I N 5.114 125.795 120.570 0.185 0.000 2.792 213 I HA -0.115 4.054 4.170 -0.000 0.000 0.284 213 I C 1.172 177.265 176.117 -0.040 0.000 1.166 213 I CA 0.795 62.055 61.300 -0.067 0.000 1.375 213 I CB 0.313 38.328 38.000 0.024 0.000 1.421 213 I HN 0.724 nan 8.210 nan 0.000 0.544 214 S N 7.906 123.506 115.700 -0.167 0.000 2.877 214 S HA 0.266 4.736 4.470 -0.000 0.000 0.230 214 S C -0.129 174.497 174.600 0.043 0.000 0.999 214 S CA -0.241 57.992 58.200 0.055 0.000 0.866 214 S CB 0.517 63.788 63.200 0.118 0.000 0.819 214 S HN 0.737 nan 8.310 nan 0.000 0.607 215 W N -0.175 120.935 121.300 -0.315 0.000 2.874 215 W HA 0.633 5.292 4.660 -0.000 0.000 0.403 215 W C -0.475 175.857 176.519 -0.312 0.000 1.144 215 W CA -0.430 56.731 57.345 -0.307 0.000 1.175 215 W CB 0.308 29.585 29.460 -0.306 0.000 1.483 215 W HN 0.628 nan 8.180 nan 0.000 0.591 216 G N 0.471 109.246 108.800 -0.042 0.000 2.338 216 G HA2 0.303 4.263 3.960 -0.000 0.000 0.295 216 G HA3 0.303 4.263 3.960 -0.000 0.000 0.295 216 G C -2.239 172.768 174.900 0.178 0.000 1.461 216 G CA -0.638 44.355 45.100 -0.178 0.000 0.817 216 G HN 0.583 nan 8.290 nan 0.000 0.556 220 c N 0.988 119.591 118.600 0.006 0.000 2.624 220 c HA 0.804 5.374 4.570 -0.000 0.000 0.263 220 c C 0.457 174.547 174.090 -0.001 0.000 1.587 220 c CA -0.416 55.912 56.329 -0.002 0.000 1.718 220 c CB -1.718 40.790 42.510 -0.003 0.000 3.050 220 c HN 0.515 nan 8.230 nan 0.000 0.517 221 R N -0.373 120.116 120.500 -0.018 0.000 2.753 221 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 221 R C -1.585 174.679 176.300 -0.059 0.000 1.034 221 R CA -0.913 55.169 56.100 -0.029 0.000 0.869 221 R CB 0.905 31.200 30.300 -0.008 0.000 1.264 221 R HN 0.102 nan 8.270 nan 0.000 0.481 222 L N 3.679 124.842 121.223 -0.100 0.000 2.499 222 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 222 L C 0.455 177.202 176.870 -0.206 0.000 1.195 222 L CA 1.060 55.759 54.840 -0.235 0.000 0.882 222 L CB -0.094 41.750 42.059 -0.359 0.000 1.133 222 L HN 0.700 nan 8.230 nan 0.000 0.483 223 H N 1.750 120.882 119.070 0.104 0.000 3.641 223 H HA -0.138 4.418 4.556 -0.000 0.000 0.193 223 H C -0.456 174.876 175.328 0.008 0.000 1.013 223 H CA 0.993 57.156 56.048 0.192 0.000 1.212 223 H CB -1.103 28.719 29.762 0.100 0.000 1.089 223 H HN 0.502 nan 8.280 nan 0.000 0.339 224 K N 1.334 121.675 120.400 -0.099 0.000 2.572 224 K HA 0.335 4.655 4.320 -0.000 0.000 0.244 224 K C -2.423 174.018 176.600 -0.265 0.000 0.965 224 K CA -1.447 54.676 56.287 -0.273 0.000 0.943 224 K CB 2.903 35.299 32.500 -0.172 0.000 1.154 224 K HN 0.071 nan 8.250 nan 0.000 0.447 225 P HA 0.110 nan 4.420 nan 0.000 0.279 225 P C 0.333 177.583 177.300 -0.082 0.000 1.282 225 P CA -0.293 62.623 63.100 -0.308 0.000 0.788 225 P CB 0.658 32.054 31.700 -0.506 0.000 1.139 226 G N -0.886 107.866 108.800 -0.079 0.000 2.503 226 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 226 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 226 G C -0.675 174.027 174.900 -0.330 0.000 1.214 226 G CA -0.394 44.582 45.100 -0.205 0.000 0.839 226 G HN 0.316 nan 8.290 nan 0.000 0.559 227 V N 1.246 120.683 119.914 -0.795 0.000 2.513 227 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 227 V C -0.972 174.657 176.094 -0.776 0.000 1.035 227 V CA -0.659 61.121 62.300 -0.867 0.000 0.889 227 V CB 1.107 31.842 31.823 -1.814 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.440 228 Y N 0.311 120.438 120.300 -0.288 0.000 2.512 228 Y HA 0.485 5.034 4.550 -0.000 0.000 0.348 228 Y C 0.658 176.516 175.900 -0.069 0.000 0.990 228 Y CA -0.835 57.185 58.100 -0.133 0.000 1.033 228 Y CB 2.017 40.416 38.460 -0.101 0.000 1.259 228 Y HN 0.543 nan 8.280 nan 0.000 0.461 229 T N 2.853 117.484 114.554 0.127 0.000 2.870 229 T HA 0.127 4.477 4.350 -0.000 0.000 0.300 229 T C 0.237 174.983 174.700 0.076 0.000 0.989 229 T CA -0.374 61.786 62.100 0.100 0.000 1.139 229 T CB 0.118 69.012 68.868 0.044 0.000 0.920 229 T HN 0.395 nan 8.240 nan 0.000 0.537 230 R N 3.829 124.378 120.500 0.081 0.000 2.419 230 R HA 0.224 4.563 4.340 -0.000 0.000 0.305 230 R C 1.005 177.323 176.300 0.029 0.000 1.242 230 R CA -0.261 55.806 56.100 -0.055 0.000 1.105 230 R CB -0.243 30.003 30.300 -0.091 0.000 1.116 230 R HN 0.521 nan 8.270 nan 0.000 0.523 231 V N 3.750 123.655 119.914 -0.014 0.000 2.392 231 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 231 V C 2.341 178.487 176.094 0.086 0.000 1.059 231 V CA 2.268 64.631 62.300 0.105 0.000 1.051 231 V CB -0.572 31.293 31.823 0.070 0.000 0.658 231 V HN 0.882 nan 8.190 nan 0.000 0.455 232 A N 0.375 123.173 122.820 -0.037 0.000 1.986 232 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 232 A C 1.939 179.478 177.584 -0.075 0.000 1.171 232 A CA 2.165 54.191 52.037 -0.019 0.000 0.640 232 A CB -0.727 18.264 19.000 -0.015 0.000 0.811 232 A HN 0.601 nan 8.150 nan 0.000 0.451 233 N N -1.627 116.955 118.700 -0.196 0.000 2.520 233 N HA -0.077 4.663 4.740 -0.000 0.000 0.185 233 N C 0.321 175.482 175.510 -0.582 0.000 1.068 233 N CA 1.074 53.861 53.050 -0.440 0.000 0.911 233 N CB -0.298 37.774 38.487 -0.690 0.000 0.961 233 N HN 0.704 nan 8.380 nan 0.000 0.446 234 Y N -1.783 118.494 120.300 -0.039 0.000 2.527 234 Y HA 0.292 4.842 4.550 -0.000 0.000 0.247 234 Y C 1.707 177.702 175.900 0.159 0.000 1.138 234 Y CA -0.285 57.820 58.100 0.009 0.000 1.228 234 Y CB 0.224 38.617 38.460 -0.112 0.000 1.252 234 Y HN -0.202 nan 8.280 nan 0.000 0.531 235 V N 0.210 120.242 119.914 0.198 0.000 2.407 235 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 235 V C 1.677 177.858 176.094 0.146 0.000 1.055 235 V CA 2.176 64.575 62.300 0.164 0.000 1.049 235 V CB -0.208 31.678 31.823 0.106 0.000 0.662 235 V HN 0.363 nan 8.190 nan 0.000 0.455 236 D N -1.244 119.240 120.400 0.140 0.000 2.117 236 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 236 D C 1.719 178.113 176.300 0.157 0.000 0.987 236 D CA 1.544 55.613 54.000 0.115 0.000 0.829 236 D CB -0.228 40.633 40.800 0.101 0.000 0.961 236 D HN 0.696 nan 8.370 nan 0.000 0.460 237 W N 1.394 122.734 121.300 0.066 0.000 2.409 237 W HA -0.046 4.613 4.660 -0.001 0.000 0.299 237 W C 2.103 178.623 176.519 0.002 0.000 1.203 237 W CA 0.846 58.240 57.345 0.082 0.000 1.298 237 W CB -0.308 29.312 29.460 0.267 0.000 1.127 237 W HN -0.162 nan 8.180 nan 0.000 0.528 238 I N 1.260 121.999 120.570 0.283 0.000 2.163 238 I HA -0.395 3.775 4.170 -0.000 0.000 0.243 238 I C 2.117 178.064 176.117 -0.284 0.000 1.085 238 I CA 1.635 62.907 61.300 -0.047 0.000 1.347 238 I CB -0.777 37.303 38.000 0.133 0.000 1.044 238 I HN 0.050 nan 8.210 nan 0.000 0.408 239 N N 0.597 119.212 118.700 -0.141 0.000 2.244 239 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 239 N C 1.365 176.737 175.510 -0.230 0.000 1.016 239 N CA 1.108 54.056 53.050 -0.170 0.000 0.866 239 N CB -0.394 38.054 38.487 -0.066 0.000 0.980 239 N HN 0.296 nan 8.380 nan 0.000 0.430 240 D N 0.319 120.580 120.400 -0.232 0.000 2.263 240 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 240 D C 1.653 177.743 176.300 -0.351 0.000 0.971 240 D CA 0.800 54.654 54.000 -0.244 0.000 0.867 240 D CB 0.104 40.779 40.800 -0.208 0.000 0.929 240 D HN 0.273 nan 8.370 nan 0.000 0.492 241 R N -0.793 119.379 120.500 -0.546 0.000 2.237 241 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 241 R C 2.088 177.885 176.300 -0.838 0.000 0.956 241 R CA 0.069 55.756 56.100 -0.688 0.000 1.029 241 R CB 0.534 30.264 30.300 -0.950 0.000 0.972 241 R HN 0.169 nan 8.270 nan 0.000 0.493 242 I N 0.770 120.856 120.570 -0.807 0.000 2.499 242 I HA -0.021 4.149 4.170 -0.000 0.000 0.243 242 I C 0.480 176.379 176.117 -0.363 0.000 1.085 242 I CA 0.087 60.909 61.300 -0.798 0.000 1.422 242 I CB -0.076 37.488 38.000 -0.727 0.000 1.165 242 I HN 0.093 nan 8.210 nan 0.000 0.440 243 R N 0.000 120.355 120.500 -0.241 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 243 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535