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 1kt1_1_A DATA FIRST_RESID 28 DATA SEQUENCE KKDRGVLKIV XXXXHGEETP MIGDRVYVHY NGKLANXXXX XXXXXXXXPF DATA SEQUENCE VFSIGKGQVI KAWDIGVATM KKGEICHLLC XXXXAYGATG SLPKIPSNAT DATA SEQUENCE LFFEVELLDF KGEDLLEDGG IIRRTKRRGE GYSNPNEGAR VQIHLEGRCG DATA SEQUENCE GRVFDCRDVA FTVGEGEDHD IPIGIDKALE KMQREEQCIL HLGPRYGFGE DATA SEQUENCE AGKPKFGIEP NAELIYEVTL KSFEKAKESW EMDTKEKLEQ AAIVKEKGTV DATA SEQUENCE YFKGGKYVQA VIQYGKIVSW LEMEYGLSEK ESKASESFLL AAFLNLAMCY DATA SEQUENCE LKLREYTKAV ECCDKALGLD SANEKGLYRR GEAQLLMNEF ESAKGDFEKV DATA SEQUENCE LEVNPQNKAA RLQIFMCQKK AKEHNERDRR TYANMFKKFA EQDA 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.613 176.600 0.022 0.000 0.988 28 K CA 0.000 56.299 56.287 0.019 0.000 0.838 28 K CB 0.000 32.513 32.500 0.022 0.000 1.064 29 K N 0.118 120.530 120.400 0.019 0.000 2.277 29 K HA -0.215 4.107 4.320 0.002 0.000 0.206 29 K C -0.291 176.324 176.600 0.025 0.000 1.044 29 K CA 1.642 57.941 56.287 0.020 0.000 0.932 29 K CB -0.266 32.244 32.500 0.017 0.000 0.726 29 K HN 0.507 nan 8.250 nan 0.000 0.473 30 D N 1.351 121.767 120.400 0.027 0.000 2.479 30 D HA -0.039 4.602 4.640 0.002 0.000 0.257 30 D C -0.007 176.316 176.300 0.039 0.000 1.230 30 D CA 0.278 54.296 54.000 0.031 0.000 0.912 30 D CB 0.431 41.250 40.800 0.032 0.000 1.130 30 D HN 0.053 nan 8.370 nan 0.000 0.515 31 R N 2.963 123.487 120.500 0.041 0.000 3.425 31 R HA -0.036 4.305 4.340 0.002 0.000 0.213 31 R C 1.868 178.205 176.300 0.062 0.000 1.890 31 R CA -0.126 56.003 56.100 0.049 0.000 1.589 31 R CB -0.505 29.823 30.300 0.046 0.000 1.095 31 R HN 0.583 nan 8.270 nan 0.000 0.547 32 G N 0.323 109.162 108.800 0.065 0.000 2.505 32 G HA2 -0.218 3.743 3.960 0.002 0.000 0.220 32 G HA3 -0.218 3.743 3.960 0.002 0.000 0.220 32 G C 0.611 175.572 174.900 0.102 0.000 1.145 32 G CA 0.694 45.843 45.100 0.082 0.000 0.761 32 G HN 0.214 nan 8.290 nan 0.000 0.571 33 V N 0.137 120.107 119.914 0.094 0.000 2.789 33 V HA 0.692 4.814 4.120 0.002 0.000 0.311 33 V C -0.463 175.682 176.094 0.086 0.000 1.073 33 V CA -0.674 61.690 62.300 0.106 0.000 0.921 33 V CB 2.103 33.990 31.823 0.106 0.000 1.009 33 V HN 0.171 nan 8.190 nan 0.000 0.426 34 L N 3.806 125.087 121.223 0.098 0.000 2.465 34 L HA 0.709 5.050 4.340 0.002 0.000 0.257 34 L C -0.859 176.070 176.870 0.098 0.000 0.988 34 L CA -0.704 54.186 54.840 0.084 0.000 0.827 34 L CB 2.815 44.923 42.059 0.082 0.000 1.397 34 L HN 0.848 nan 8.230 nan 0.000 0.410 35 K N 1.160 121.608 120.400 0.080 0.000 2.466 35 K HA 0.788 5.109 4.320 0.002 0.000 0.260 35 K C -1.687 174.967 176.600 0.090 0.000 1.011 35 K CA -0.884 55.456 56.287 0.087 0.000 0.871 35 K CB 2.709 35.233 32.500 0.039 0.000 1.404 35 K HN 0.268 nan 8.250 nan 0.000 0.450 36 I N 1.254 121.892 120.570 0.113 0.000 2.934 36 I HA 0.464 4.635 4.170 0.002 0.000 0.306 36 I C -0.596 175.554 176.117 0.056 0.000 1.110 36 I CA -1.061 60.304 61.300 0.108 0.000 1.019 36 I CB 1.764 39.874 38.000 0.183 0.000 1.227 36 I HN 0.668 nan 8.210 nan 0.000 0.434 43 G N 0.692 109.790 108.800 0.497 0.000 2.568 43 G HA2 0.089 4.050 3.960 0.002 0.000 0.231 43 G HA3 0.089 4.050 3.960 0.002 0.000 0.231 43 G C 0.578 175.540 174.900 0.105 0.000 1.261 43 G CA 0.519 45.734 45.100 0.192 0.000 0.855 43 G HN 0.552 nan 8.290 nan 0.000 0.576 44 E N 0.277 120.520 120.200 0.071 0.000 2.301 44 E HA 0.087 4.438 4.350 0.002 0.000 0.195 44 E C 0.372 177.004 176.600 0.053 0.000 1.171 44 E CA -0.084 56.349 56.400 0.053 0.000 1.142 44 E CB 0.152 29.873 29.700 0.036 0.000 1.218 44 E HN 0.571 nan 8.360 nan 0.000 0.448 45 E N 0.919 121.169 120.200 0.083 0.000 2.212 45 E HA 0.263 4.615 4.350 0.002 0.000 0.268 45 E C -1.375 175.382 176.600 0.261 0.000 0.902 45 E CA -0.694 55.788 56.400 0.138 0.000 0.779 45 E CB 2.059 31.822 29.700 0.104 0.000 1.172 45 E HN 0.097 nan 8.360 nan 0.000 0.409 46 T N 3.729 118.371 114.554 0.147 0.000 2.893 46 T HA 0.455 4.807 4.350 0.002 0.000 0.293 46 T C -2.708 171.721 174.700 -0.452 0.000 1.027 46 T CA -2.137 59.864 62.100 -0.165 0.000 0.988 46 T CB 1.368 70.144 68.868 -0.153 0.000 1.043 46 T HN 0.264 nan 8.240 nan 0.000 0.461 47 P HA 0.040 nan 4.420 nan 0.000 0.261 47 P C -0.669 176.423 177.300 -0.347 0.000 1.158 47 P CA 0.686 63.229 63.100 -0.928 0.000 0.758 47 P CB 0.166 31.320 31.700 -0.910 0.000 0.763 48 M N 2.972 122.470 119.600 -0.170 0.000 2.578 48 M HA 0.366 4.847 4.480 0.002 0.000 0.321 48 M C 0.500 176.733 176.300 -0.111 0.000 1.182 48 M CA -1.130 54.108 55.300 -0.103 0.000 0.965 48 M CB 1.188 33.766 32.600 -0.037 0.000 1.694 48 M HN 0.161 nan 8.290 nan 0.000 0.461 49 I N 2.033 122.547 120.570 -0.092 0.000 3.075 49 I HA -0.221 3.950 4.170 0.002 0.000 0.320 49 I C 1.371 177.434 176.117 -0.091 0.000 1.211 49 I CA 1.632 62.879 61.300 -0.088 0.000 1.463 49 I CB -0.172 37.793 38.000 -0.058 0.000 1.308 49 I HN 1.118 nan 8.210 nan 0.000 0.553 50 G N 3.946 112.681 108.800 -0.109 0.000 2.267 50 G HA2 -0.252 3.710 3.960 0.002 0.000 0.257 50 G HA3 -0.252 3.710 3.960 0.002 0.000 0.257 50 G C 0.293 175.113 174.900 -0.133 0.000 0.998 50 G CA 0.065 45.101 45.100 -0.106 0.000 0.620 50 G HN 0.672 nan 8.290 nan 0.000 0.529 51 D N 0.671 120.983 120.400 -0.147 0.000 2.390 51 D HA 0.227 4.868 4.640 0.002 0.000 0.236 51 D C 0.879 177.035 176.300 -0.240 0.000 1.189 51 D CA 0.340 54.253 54.000 -0.145 0.000 0.887 51 D CB 0.305 41.047 40.800 -0.096 0.000 1.198 51 D HN 0.331 nan 8.370 nan 0.000 0.444 52 R N 1.036 121.388 120.500 -0.247 0.000 2.229 52 R HA 0.373 4.714 4.340 0.002 0.000 0.332 52 R C -0.595 175.429 176.300 -0.460 0.000 0.989 52 R CA -0.670 55.228 56.100 -0.338 0.000 0.842 52 R CB 1.385 31.512 30.300 -0.288 0.000 1.119 52 R HN 0.135 nan 8.270 nan 0.000 0.456 53 V N 4.208 123.836 119.914 -0.476 0.000 2.612 53 V HA 0.338 4.459 4.120 0.002 0.000 0.301 53 V C -0.495 175.602 176.094 0.004 0.000 1.046 53 V CA -0.537 61.565 62.300 -0.331 0.000 0.946 53 V CB 1.462 33.041 31.823 -0.408 0.000 1.003 53 V HN 0.657 nan 8.190 nan 0.000 0.459 54 Y N 3.647 123.957 120.300 0.016 0.000 2.376 54 Y HA 0.653 5.204 4.550 0.002 0.000 0.326 54 Y C 0.051 175.959 175.900 0.014 0.000 0.970 54 Y CA -0.962 57.143 58.100 0.008 0.000 1.248 54 Y CB 1.981 40.435 38.460 -0.010 0.000 1.117 54 Y HN 0.558 nan 8.280 nan 0.000 0.476 55 V N -0.850 119.164 119.914 0.168 0.000 3.105 55 V HA 0.626 4.748 4.120 0.002 0.000 0.311 55 V C -1.415 174.707 176.094 0.046 0.000 1.287 55 V CA -0.802 61.560 62.300 0.103 0.000 1.066 55 V CB 2.785 34.680 31.823 0.120 0.000 1.105 55 V HN 0.612 nan 8.190 nan 0.000 0.462 56 H N 0.707 119.930 119.070 0.254 0.000 2.759 56 H HA 0.672 5.230 4.556 0.002 0.000 0.354 56 H C -1.414 174.157 175.328 0.406 0.000 1.074 56 H CA 0.019 56.266 56.048 0.331 0.000 1.226 56 H CB 1.754 31.637 29.762 0.203 0.000 1.648 56 H HN 0.941 nan 8.280 nan 0.000 0.529 57 Y N 1.224 121.737 120.300 0.355 0.000 2.790 57 Y HA 0.622 5.173 4.550 0.002 0.000 0.323 57 Y C -0.936 175.140 175.900 0.292 0.000 1.230 57 Y CA -1.151 57.145 58.100 0.326 0.000 1.121 57 Y CB 2.136 40.925 38.460 0.549 0.000 1.328 57 Y HN 0.553 nan 8.280 nan 0.000 0.514 58 N N -0.487 118.362 118.700 0.248 0.000 2.827 58 N HA 0.449 5.190 4.740 0.002 0.000 0.248 58 N C -1.527 174.067 175.510 0.139 0.000 1.074 58 N CA -0.131 52.944 53.050 0.043 0.000 1.042 58 N CB 1.779 40.301 38.487 0.058 0.000 1.684 58 N HN 1.250 nan 8.380 nan 0.000 0.542 59 G N 1.414 110.191 108.800 -0.038 0.000 2.597 59 G HA2 0.771 4.732 3.960 0.002 0.000 0.317 59 G HA3 0.771 4.732 3.960 0.002 0.000 0.317 59 G C -1.263 173.535 174.900 -0.170 0.000 1.230 59 G CA -0.552 44.326 45.100 -0.370 0.000 0.996 59 G HN 0.510 nan 8.290 nan 0.000 0.490 60 K N 0.689 120.981 120.400 -0.180 0.000 2.604 60 K HA 0.056 4.377 4.320 0.002 0.000 0.313 60 K C -0.128 176.428 176.600 -0.073 0.000 1.206 60 K CA -0.631 55.623 56.287 -0.055 0.000 1.059 60 K CB 1.934 34.463 32.500 0.047 0.000 1.363 60 K HN 0.360 nan 8.250 nan 0.000 0.494 61 L N 2.675 123.838 121.223 -0.101 0.000 1.884 61 L HA -0.082 4.260 4.340 0.002 0.000 0.236 61 L C 1.412 178.237 176.870 -0.074 0.000 1.088 61 L CA 2.524 57.313 54.840 -0.084 0.000 0.841 61 L CB -0.339 41.674 42.059 -0.077 0.000 0.900 61 L HN 0.756 nan 8.230 nan 0.000 0.427 62 A N -0.907 121.870 122.820 -0.071 0.000 2.387 62 A HA 0.314 4.636 4.320 0.002 0.000 0.234 62 A C 0.421 177.952 177.584 -0.089 0.000 1.253 62 A CA 0.625 52.617 52.037 -0.075 0.000 0.894 62 A CB -0.963 18.004 19.000 -0.055 0.000 0.963 62 A HN 0.888 nan 8.150 nan 0.000 0.508 77 F N 3.842 123.847 119.950 0.091 0.000 2.309 77 F HA 0.517 5.045 4.527 0.002 0.000 0.366 77 F C -0.474 175.425 175.800 0.166 0.000 1.104 77 F CA -1.197 56.846 58.000 0.072 0.000 1.179 77 F CB 0.510 39.460 39.000 -0.083 0.000 1.437 77 F HN 0.120 nan 8.300 nan 0.000 0.528 78 V N 9.338 129.207 119.914 -0.074 0.000 2.383 78 V HA 0.593 4.715 4.120 0.002 0.000 0.275 78 V C -0.804 175.256 176.094 -0.056 0.000 1.036 78 V CA -0.269 62.073 62.300 0.070 0.000 0.889 78 V CB 0.339 32.359 31.823 0.329 0.000 0.985 78 V HN 0.656 nan 8.190 nan 0.000 0.459 79 F N 3.375 123.065 119.950 -0.433 0.000 2.953 79 F HA 0.853 5.381 4.527 0.002 0.000 0.360 79 F C -0.202 175.486 175.800 -0.186 0.000 1.249 79 F CA -1.121 56.667 58.000 -0.353 0.000 1.063 79 F CB 1.520 40.220 39.000 -0.500 0.000 1.500 79 F HN 0.274 nan 8.300 nan 0.000 0.517 80 S N 2.020 117.494 115.700 -0.377 0.000 2.707 80 S HA 0.482 4.953 4.470 0.002 0.000 0.312 80 S C -0.354 173.992 174.600 -0.423 0.000 1.116 80 S CA -0.680 57.268 58.200 -0.421 0.000 1.078 80 S CB 0.841 63.936 63.200 -0.175 0.000 0.997 80 S HN 0.379 nan 8.310 nan 0.000 0.477 81 I N 1.679 121.907 120.570 -0.570 0.000 3.381 81 I HA 0.191 4.363 4.170 0.002 0.000 0.275 81 I C 1.858 177.881 176.117 -0.157 0.000 1.252 81 I CA 0.848 61.944 61.300 -0.339 0.000 1.292 81 I CB -0.768 37.023 38.000 -0.347 0.000 1.396 81 I HN 0.895 nan 8.210 nan 0.000 0.637 82 G N 1.996 110.747 108.800 -0.080 0.000 2.412 82 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 82 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 82 G C 0.452 175.340 174.900 -0.020 0.000 1.038 82 G CA 0.232 45.303 45.100 -0.049 0.000 0.628 82 G HN 0.544 nan 8.290 nan 0.000 0.531 83 K N 0.927 121.317 120.400 -0.016 0.000 2.110 83 K HA 0.529 4.851 4.320 0.002 0.000 0.263 83 K C 1.122 177.748 176.600 0.044 0.000 0.975 83 K CA -0.114 56.178 56.287 0.009 0.000 0.895 83 K CB 1.157 33.658 32.500 0.002 0.000 1.060 83 K HN 0.342 nan 8.250 nan 0.000 0.448 84 G N 1.629 110.451 108.800 0.037 0.000 3.318 84 G HA2 -0.130 3.831 3.960 0.002 0.000 0.230 84 G HA3 -0.130 3.831 3.960 0.002 0.000 0.230 84 G C 0.571 175.503 174.900 0.054 0.000 1.317 84 G CA 0.019 45.144 45.100 0.041 0.000 1.197 84 G HN 0.551 nan 8.290 nan 0.000 0.514 85 Q N -0.677 119.178 119.800 0.091 0.000 2.431 85 Q HA 0.321 4.662 4.340 0.002 0.000 0.210 85 Q C 0.039 176.125 176.000 0.145 0.000 0.958 85 Q CA -0.021 55.853 55.803 0.117 0.000 0.957 85 Q CB 0.344 29.168 28.738 0.143 0.000 1.007 85 Q HN 0.332 nan 8.270 nan 0.000 0.511 86 V N -0.805 119.171 119.914 0.104 0.000 3.312 86 V HA 0.076 4.198 4.120 0.002 0.000 0.281 86 V C -1.206 174.890 176.094 0.002 0.000 1.716 86 V CA -0.998 61.309 62.300 0.011 0.000 1.040 86 V CB 1.138 32.955 31.823 -0.011 0.000 1.214 86 V HN 0.039 nan 8.190 nan 0.000 0.479 87 I N 1.978 122.495 120.570 -0.090 0.000 3.185 87 I HA -0.044 4.128 4.170 0.002 0.000 0.300 87 I C 1.604 177.786 176.117 0.107 0.000 1.245 87 I CA 0.964 62.273 61.300 0.016 0.000 1.413 87 I CB 0.070 38.074 38.000 0.007 0.000 1.324 87 I HN 0.655 nan 8.210 nan 0.000 0.588 88 K N 3.284 123.747 120.400 0.105 0.000 2.228 88 K HA -0.015 4.307 4.320 0.002 0.000 0.202 88 K C 1.905 178.591 176.600 0.144 0.000 1.051 88 K CA 1.271 57.620 56.287 0.104 0.000 0.960 88 K CB -0.169 32.374 32.500 0.073 0.000 0.743 88 K HN 0.768 nan 8.250 nan 0.000 0.458 89 A N 0.684 123.621 122.820 0.194 0.000 1.897 89 A HA -0.132 4.190 4.320 0.002 0.000 0.215 89 A C 1.503 179.226 177.584 0.230 0.000 1.181 89 A CA 0.813 52.975 52.037 0.208 0.000 0.620 89 A CB -0.722 18.437 19.000 0.265 0.000 0.821 89 A HN 0.371 nan 8.150 nan 0.000 0.443 90 W N 0.562 121.836 121.300 -0.043 0.000 2.468 90 W HA -0.026 4.635 4.660 0.002 0.000 0.262 90 W C 1.179 177.730 176.519 0.053 0.000 1.241 90 W CA 1.268 58.577 57.345 -0.060 0.000 1.232 90 W CB -0.208 29.158 29.460 -0.157 0.000 1.124 90 W HN 0.353 nan 8.180 nan 0.000 0.597 91 D N -1.143 119.414 120.400 0.262 0.000 2.305 91 D HA 0.020 4.661 4.640 0.002 0.000 0.206 91 D C 2.113 178.448 176.300 0.059 0.000 0.974 91 D CA 0.976 55.071 54.000 0.157 0.000 0.871 91 D CB -0.037 40.838 40.800 0.126 0.000 0.947 91 D HN 0.117 nan 8.370 nan 0.000 0.516 92 I N -0.582 120.023 120.570 0.059 0.000 2.731 92 I HA 0.111 4.282 4.170 0.002 0.000 0.260 92 I C 2.257 178.366 176.117 -0.013 0.000 1.138 92 I CA 0.579 61.891 61.300 0.019 0.000 1.461 92 I CB 0.097 38.120 38.000 0.038 0.000 1.128 92 I HN -0.041 nan 8.210 nan 0.000 0.438 93 G N 0.696 109.483 108.800 -0.021 0.000 2.437 93 G HA2 -0.077 3.885 3.960 0.002 0.000 0.212 93 G HA3 -0.077 3.885 3.960 0.002 0.000 0.212 93 G C 1.591 176.415 174.900 -0.127 0.000 1.174 93 G CA 0.357 45.416 45.100 -0.068 0.000 0.811 93 G HN 0.144 nan 8.290 nan 0.000 0.537 94 V N 1.677 121.491 119.914 -0.166 0.000 2.688 94 V HA -0.025 4.096 4.120 0.002 0.000 0.256 94 V C 2.667 178.640 176.094 -0.202 0.000 1.084 94 V CA 1.514 63.694 62.300 -0.201 0.000 1.103 94 V CB -0.602 31.133 31.823 -0.147 0.000 0.688 94 V HN 0.416 nan 8.190 nan 0.000 0.480 95 A N 0.142 122.864 122.820 -0.162 0.000 2.476 95 A HA 0.294 4.616 4.320 0.002 0.000 0.263 95 A C 1.602 179.087 177.584 -0.164 0.000 1.342 95 A CA 0.840 52.761 52.037 -0.194 0.000 0.926 95 A CB -0.568 18.349 19.000 -0.137 0.000 1.019 95 A HN 0.618 nan 8.150 nan 0.000 0.515 96 T N -5.018 109.444 114.554 -0.152 0.000 3.092 96 T HA 0.316 4.667 4.350 0.002 0.000 0.273 96 T C 0.484 175.121 174.700 -0.104 0.000 0.898 96 T CA -0.240 61.796 62.100 -0.107 0.000 0.868 96 T CB -0.494 68.334 68.868 -0.067 0.000 1.228 96 T HN 0.206 nan 8.240 nan 0.000 0.555 97 M N 2.499 122.018 119.600 -0.135 0.000 2.219 97 M HA 0.348 4.829 4.480 0.002 0.000 0.353 97 M C 0.232 176.479 176.300 -0.089 0.000 1.304 97 M CA 0.027 55.265 55.300 -0.104 0.000 1.115 97 M CB 0.715 33.242 32.600 -0.122 0.000 1.664 97 M HN 0.051 nan 8.290 nan 0.000 0.459 98 K N 2.026 122.418 120.400 -0.013 0.000 2.138 98 K HA 0.214 4.535 4.320 0.002 0.000 0.251 98 K C 0.045 176.700 176.600 0.092 0.000 1.015 98 K CA -0.539 55.778 56.287 0.050 0.000 0.917 98 K CB 0.739 33.284 32.500 0.075 0.000 1.021 98 K HN 0.512 nan 8.250 nan 0.000 0.485 99 K N 0.193 120.680 120.400 0.144 0.000 2.559 99 K HA -0.151 4.170 4.320 0.002 0.000 0.279 99 K C 0.698 177.347 176.600 0.081 0.000 0.967 99 K CA 1.240 57.572 56.287 0.076 0.000 1.000 99 K CB -0.024 32.284 32.500 -0.319 0.000 0.890 99 K HN 0.783 nan 8.250 nan 0.000 0.501 100 G N 2.535 111.396 108.800 0.101 0.000 2.225 100 G HA2 -0.361 3.601 3.960 0.002 0.000 0.272 100 G HA3 -0.361 3.601 3.960 0.002 0.000 0.272 100 G C 0.056 175.021 174.900 0.108 0.000 0.996 100 G CA 0.962 46.149 45.100 0.146 0.000 0.710 100 G HN 0.797 nan 8.290 nan 0.000 0.522 101 E N 0.432 120.676 120.200 0.073 0.000 1.858 101 E HA 0.321 4.672 4.350 0.002 0.000 0.267 101 E C 0.356 176.950 176.600 -0.010 0.000 1.215 101 E CA -0.864 55.555 56.400 0.033 0.000 0.952 101 E CB -0.186 29.523 29.700 0.014 0.000 1.058 101 E HN 0.334 nan 8.360 nan 0.000 0.407 102 I N 5.040 125.603 120.570 -0.012 0.000 2.598 102 I HA -0.022 4.150 4.170 0.002 0.000 0.284 102 I C 0.504 176.551 176.117 -0.116 0.000 1.140 102 I CA 0.174 61.439 61.300 -0.058 0.000 1.420 102 I CB 0.028 37.998 38.000 -0.050 0.000 1.387 102 I HN 0.544 nan 8.210 nan 0.000 0.553 103 C N 4.749 123.944 119.300 -0.175 0.000 3.285 103 C HA 0.665 5.126 4.460 0.002 0.000 0.320 103 C C -0.812 174.003 174.990 -0.291 0.000 1.411 103 C CA -0.792 58.112 59.018 -0.191 0.000 1.429 103 C CB 2.175 29.856 27.740 -0.098 0.000 1.812 103 C HN 0.703 nan 8.230 nan 0.000 0.454 104 H N 0.541 119.604 119.070 -0.013 0.000 2.529 104 H HA 0.772 5.329 4.556 0.002 0.000 0.348 104 H C -1.105 174.191 175.328 -0.053 0.000 1.079 104 H CA -0.359 55.648 56.048 -0.069 0.000 1.198 104 H CB 1.656 31.534 29.762 0.192 0.000 1.521 104 H HN 0.655 nan 8.280 nan 0.000 0.514 105 L N 3.388 124.590 121.223 -0.035 0.000 2.365 105 L HA 0.328 4.670 4.340 0.002 0.000 0.273 105 L C -0.655 176.312 176.870 0.162 0.000 1.000 105 L CA -0.878 54.005 54.840 0.072 0.000 0.819 105 L CB 2.190 44.285 42.059 0.061 0.000 1.284 105 L HN 0.236 nan 8.230 nan 0.000 0.418 106 L N 3.549 124.910 121.223 0.229 0.000 2.353 106 L HA 0.547 4.888 4.340 0.002 0.000 0.270 106 L C -0.327 176.671 176.870 0.213 0.000 1.003 106 L CA -0.144 54.854 54.840 0.264 0.000 0.862 106 L CB 0.525 42.729 42.059 0.241 0.000 1.221 106 L HN 0.750 nan 8.230 nan 0.000 0.430 113 Y N -1.250 119.091 120.300 0.068 0.000 2.677 113 Y HA 0.469 5.020 4.550 0.002 0.000 0.334 113 Y C 0.768 176.694 175.900 0.042 0.000 1.196 113 Y CA -0.123 58.011 58.100 0.056 0.000 1.059 113 Y CB 1.033 39.541 38.460 0.080 0.000 1.315 113 Y HN 0.622 nan 8.280 nan 0.000 0.455 114 G N 2.337 111.139 108.800 0.003 0.000 2.515 114 G HA2 0.141 4.102 3.960 0.002 0.000 0.293 114 G HA3 0.141 4.102 3.960 0.002 0.000 0.293 114 G C 0.595 175.599 174.900 0.173 0.000 0.686 114 G CA 0.714 45.862 45.100 0.080 0.000 1.463 114 G HN 0.994 nan 8.290 nan 0.000 0.310 115 A N 3.208 126.087 122.820 0.098 0.000 1.832 115 A HA 0.178 4.500 4.320 0.002 0.000 0.214 115 A C 2.785 180.405 177.584 0.061 0.000 1.204 115 A CA 2.553 54.639 52.037 0.083 0.000 0.606 115 A CB -1.297 17.739 19.000 0.060 0.000 0.849 115 A HN 0.986 nan 8.150 nan 0.000 0.445 116 T N -1.483 113.095 114.554 0.040 0.000 2.680 116 T HA 0.239 4.590 4.350 0.002 0.000 0.268 116 T C 1.336 176.055 174.700 0.032 0.000 1.033 116 T CA 2.367 64.483 62.100 0.028 0.000 1.152 116 T CB -0.493 68.384 68.868 0.015 0.000 0.859 116 T HN 1.828 nan 8.240 nan 0.000 0.452 117 G N -0.141 108.684 108.800 0.041 0.000 2.681 117 G HA2 0.416 4.378 3.960 0.002 0.000 0.210 117 G HA3 0.416 4.378 3.960 0.002 0.000 0.210 117 G C 0.459 175.388 174.900 0.049 0.000 3.399 117 G CA 0.665 45.790 45.100 0.042 0.000 0.649 117 G HN 0.662 nan 8.290 nan 0.000 0.428 118 S N 1.348 117.098 115.700 0.084 0.000 2.478 118 S HA 0.220 4.691 4.470 0.002 0.000 0.222 118 S C 1.642 176.289 174.600 0.079 0.000 1.008 118 S CA 0.335 58.601 58.200 0.111 0.000 0.928 118 S CB -0.372 62.981 63.200 0.255 0.000 0.781 118 S HN 1.208 nan 8.310 nan 0.000 0.518 119 L N -0.050 121.207 121.223 0.057 0.000 2.453 119 L HA 0.209 4.550 4.340 0.002 0.000 0.274 119 L C -1.525 175.362 176.870 0.027 0.000 1.270 119 L CA -1.208 53.653 54.840 0.035 0.000 0.822 119 L CB -1.137 40.936 42.059 0.024 0.000 1.091 119 L HN -0.071 nan 8.230 nan 0.000 0.546 120 P HA -0.127 nan 4.420 nan 0.000 0.213 120 P C 1.438 178.744 177.300 0.010 0.000 1.170 120 P CA 1.343 64.450 63.100 0.012 0.000 0.893 120 P CB 0.019 31.724 31.700 0.007 0.000 0.784 121 K N -0.807 119.600 120.400 0.012 0.000 2.281 121 K HA -0.100 4.222 4.320 0.002 0.000 0.203 121 K C -0.035 176.572 176.600 0.011 0.000 1.046 121 K CA 0.883 57.176 56.287 0.009 0.000 0.938 121 K CB -0.347 32.159 32.500 0.011 0.000 0.737 121 K HN 0.128 nan 8.250 nan 0.000 0.458 122 I N 1.476 122.063 120.570 0.029 0.000 2.537 122 I HA 0.212 4.383 4.170 0.002 0.000 0.276 122 I C -2.501 173.634 176.117 0.029 0.000 1.063 122 I CA -2.543 58.778 61.300 0.034 0.000 1.144 122 I CB 1.574 39.642 38.000 0.113 0.000 1.252 122 I HN -0.203 nan 8.210 nan 0.000 0.480 123 P HA -0.148 nan 4.420 nan 0.000 0.258 123 P C 1.043 178.352 177.300 0.016 0.000 1.136 123 P CA 0.798 63.895 63.100 -0.004 0.000 0.761 123 P CB 0.468 32.151 31.700 -0.028 0.000 0.724 124 S N 3.975 119.689 115.700 0.023 0.000 2.656 124 S HA -0.322 4.150 4.470 0.002 0.000 0.537 124 S C 1.326 175.958 174.600 0.053 0.000 0.916 124 S CA 1.784 60.006 58.200 0.036 0.000 3.383 124 S CB -0.724 62.490 63.200 0.023 0.000 2.353 124 S HN 0.690 nan 8.310 nan 0.000 0.470 125 N N 1.562 120.288 118.700 0.044 0.000 2.484 125 N HA 0.238 4.979 4.740 0.002 0.000 0.245 125 N C 0.204 175.744 175.510 0.049 0.000 1.184 125 N CA 0.349 53.433 53.050 0.056 0.000 0.884 125 N CB -0.609 37.904 38.487 0.043 0.000 1.182 125 N HN 0.580 nan 8.380 nan 0.000 0.493 126 A N -0.136 122.704 122.820 0.034 0.000 2.504 126 A HA 0.082 4.404 4.320 0.002 0.000 0.257 126 A C 0.252 177.843 177.584 0.011 0.000 1.136 126 A CA 0.610 52.648 52.037 0.001 0.000 0.823 126 A CB 0.103 19.076 19.000 -0.044 0.000 1.085 126 A HN 0.366 nan 8.150 nan 0.000 0.521 127 T N 1.116 115.663 114.554 -0.011 0.000 3.318 127 T HA 0.347 4.698 4.350 0.002 0.000 0.304 127 T C -0.135 174.561 174.700 -0.007 0.000 1.051 127 T CA -0.326 61.786 62.100 0.019 0.000 1.546 127 T CB -0.384 68.510 68.868 0.043 0.000 0.875 127 T HN 0.501 nan 8.240 nan 0.000 0.578 128 L N 1.939 123.119 121.223 -0.073 0.000 2.483 128 L HA 0.443 4.785 4.340 0.002 0.000 0.277 128 L C -0.005 176.778 176.870 -0.145 0.000 1.248 128 L CA -0.065 54.648 54.840 -0.212 0.000 0.825 128 L CB 0.320 42.114 42.059 -0.442 0.000 1.096 128 L HN 0.530 nan 8.230 nan 0.000 0.512 129 F N 1.459 121.108 119.950 -0.502 0.000 2.556 129 F HA 0.620 5.149 4.527 0.002 0.000 0.314 129 F C -1.302 174.235 175.800 -0.438 0.000 1.106 129 F CA -0.770 57.067 58.000 -0.271 0.000 0.911 129 F CB 1.262 40.167 39.000 -0.159 0.000 1.190 129 F HN 0.063 nan 8.300 nan 0.000 0.448 130 F N 2.843 122.352 119.950 -0.735 0.000 2.563 130 F HA 0.435 4.963 4.527 0.002 0.000 0.316 130 F C -0.697 174.798 175.800 -0.509 0.000 1.076 130 F CA -0.917 56.829 58.000 -0.423 0.000 0.921 130 F CB 2.139 41.169 39.000 0.051 0.000 1.209 130 F HN 0.524 nan 8.300 nan 0.000 0.462 131 E N 1.082 121.317 120.200 0.058 0.000 2.129 131 E HA 0.607 4.958 4.350 0.002 0.000 0.268 131 E C -1.507 175.147 176.600 0.090 0.000 0.900 131 E CA -0.967 55.498 56.400 0.108 0.000 0.755 131 E CB 1.964 31.823 29.700 0.266 0.000 1.117 131 E HN 0.468 nan 8.360 nan 0.000 0.410 132 V N 0.345 120.235 119.914 -0.041 0.000 2.419 132 V HA 0.369 4.491 4.120 0.002 0.000 0.287 132 V C -0.277 175.793 176.094 -0.039 0.000 1.017 132 V CA -0.916 61.353 62.300 -0.052 0.000 0.844 132 V CB 1.355 32.983 31.823 -0.324 0.000 1.011 132 V HN 0.852 nan 8.190 nan 0.000 0.429 133 E N 4.004 124.243 120.200 0.066 0.000 2.029 133 E HA 0.195 4.546 4.350 0.002 0.000 0.276 133 E C -0.402 176.245 176.600 0.080 0.000 1.163 133 E CA -0.756 55.692 56.400 0.080 0.000 0.909 133 E CB 1.187 30.981 29.700 0.157 0.000 1.046 133 E HN 0.822 nan 8.360 nan 0.000 0.406 134 L N 6.740 127.983 121.223 0.034 0.000 2.536 134 L HA 0.050 4.391 4.340 0.002 0.000 0.282 134 L C 0.499 177.430 176.870 0.102 0.000 1.174 134 L CA 0.549 55.418 54.840 0.048 0.000 0.989 134 L CB -0.183 41.877 42.059 0.001 0.000 1.311 134 L HN 0.746 nan 8.230 nan 0.000 0.455 135 L N 2.255 123.551 121.223 0.122 0.000 1.955 135 L HA -0.031 4.310 4.340 0.002 0.000 0.213 135 L C 0.587 177.538 176.870 0.136 0.000 1.072 135 L CA 1.682 56.602 54.840 0.132 0.000 0.755 135 L CB -0.184 41.946 42.059 0.119 0.000 0.888 135 L HN 0.777 nan 8.230 nan 0.000 0.432 136 D N -2.829 117.683 120.400 0.186 0.000 2.742 136 D HA 0.357 4.998 4.640 0.002 0.000 0.262 136 D C -1.574 174.775 176.300 0.083 0.000 1.240 136 D CA -0.613 53.455 54.000 0.113 0.000 0.752 136 D CB 1.254 42.102 40.800 0.081 0.000 1.290 136 D HN -0.053 nan 8.370 nan 0.000 0.420 137 F N -0.379 119.421 119.950 -0.250 0.000 2.591 137 F HA 0.716 5.245 4.527 0.002 0.000 0.309 137 F C -0.965 174.630 175.800 -0.342 0.000 1.098 137 F CA -0.960 56.809 58.000 -0.385 0.000 0.937 137 F CB 1.247 40.068 39.000 -0.298 0.000 1.250 137 F HN 0.360 nan 8.300 nan 0.000 0.447 138 K N 1.347 121.569 120.400 -0.297 0.000 2.400 138 K HA 0.870 5.191 4.320 0.002 0.000 0.246 138 K C -0.229 176.285 176.600 -0.144 0.000 0.995 138 K CA -1.057 55.079 56.287 -0.251 0.000 0.840 138 K CB 2.066 34.418 32.500 -0.247 0.000 1.293 138 K HN 0.970 nan 8.250 nan 0.000 0.445 139 G N 0.102 108.835 108.800 -0.111 0.000 2.634 139 G HA2 0.080 4.041 3.960 0.002 0.000 0.255 139 G HA3 0.080 4.041 3.960 0.002 0.000 0.255 139 G C -0.946 173.908 174.900 -0.075 0.000 1.205 139 G CA -0.504 44.552 45.100 -0.072 0.000 0.884 139 G HN 0.720 nan 8.290 nan 0.000 0.549 140 E N -0.060 120.102 120.200 -0.064 0.000 2.316 140 E HA 0.027 4.378 4.350 0.002 0.000 0.275 140 E C -0.797 175.772 176.600 -0.051 0.000 1.029 140 E CA -0.404 55.959 56.400 -0.061 0.000 0.871 140 E CB 0.668 30.332 29.700 -0.060 0.000 1.022 140 E HN 0.360 nan 8.360 nan 0.000 0.418 141 D N 5.899 126.272 120.400 -0.046 0.000 2.441 141 D HA 0.054 4.696 4.640 0.002 0.000 0.221 141 D C 1.245 177.512 176.300 -0.055 0.000 1.156 141 D CA -0.115 53.859 54.000 -0.043 0.000 0.896 141 D CB 0.549 41.334 40.800 -0.025 0.000 1.028 141 D HN 0.605 nan 8.370 nan 0.000 0.509 142 L N 2.708 123.883 121.223 -0.079 0.000 2.079 142 L HA -0.138 4.203 4.340 0.002 0.000 0.210 142 L C 1.521 178.340 176.870 -0.086 0.000 1.081 142 L CA 0.984 55.770 54.840 -0.089 0.000 0.752 142 L CB -0.122 41.866 42.059 -0.119 0.000 0.896 142 L HN 0.452 nan 8.230 nan 0.000 0.433 143 L N -0.560 120.603 121.223 -0.100 0.000 3.154 143 L HA 0.212 4.554 4.340 0.002 0.000 0.266 143 L C -0.213 176.645 176.870 -0.021 0.000 1.300 143 L CA -0.467 54.334 54.840 -0.063 0.000 1.028 143 L CB 0.165 42.172 42.059 -0.085 0.000 1.412 143 L HN 0.023 nan 8.230 nan 0.000 0.564 144 E N 2.753 122.942 120.200 -0.018 0.000 2.106 144 E HA -0.243 4.109 4.350 0.002 0.000 0.175 144 E C -0.045 176.565 176.600 0.018 0.000 1.448 144 E CA 1.195 57.596 56.400 0.002 0.000 0.672 144 E CB -0.737 28.968 29.700 0.008 0.000 1.057 144 E HN 0.822 nan 8.360 nan 0.000 0.321 145 D N -2.049 118.364 120.400 0.022 0.000 2.902 145 D HA 0.122 4.764 4.640 0.002 0.000 0.331 145 D C 0.875 177.212 176.300 0.061 0.000 1.519 145 D CA 0.192 54.224 54.000 0.052 0.000 0.925 145 D CB -0.597 40.258 40.800 0.090 0.000 1.620 145 D HN 0.341 nan 8.370 nan 0.000 0.390 146 G N 0.067 108.887 108.800 0.034 0.000 2.244 146 G HA2 -0.300 3.661 3.960 0.002 0.000 0.274 146 G HA3 -0.300 3.661 3.960 0.002 0.000 0.274 146 G C 1.163 176.098 174.900 0.057 0.000 1.002 146 G CA 0.824 45.949 45.100 0.042 0.000 0.740 146 G HN 0.886 nan 8.290 nan 0.000 0.516 147 G N -0.546 108.278 108.800 0.041 0.000 2.426 147 G HA2 0.377 4.339 3.960 0.002 0.000 0.214 147 G HA3 0.377 4.339 3.960 0.002 0.000 0.214 147 G C 0.643 175.437 174.900 -0.177 0.000 1.156 147 G CA 0.743 45.889 45.100 0.077 0.000 0.802 147 G HN 0.702 nan 8.290 nan 0.000 0.534 148 I N 1.899 122.304 120.570 -0.275 0.000 2.476 148 I HA 0.314 4.485 4.170 0.002 0.000 0.281 148 I C -1.361 174.689 176.117 -0.111 0.000 1.040 148 I CA -0.810 60.343 61.300 -0.244 0.000 1.094 148 I CB 2.172 39.944 38.000 -0.380 0.000 1.219 148 I HN -0.170 nan 8.210 nan 0.000 0.450 149 I N 5.761 126.320 120.570 -0.019 0.000 2.339 149 I HA 0.438 4.609 4.170 0.002 0.000 0.290 149 I C 0.172 176.295 176.117 0.009 0.000 0.994 149 I CA -0.462 60.842 61.300 0.006 0.000 1.191 149 I CB 1.374 39.406 38.000 0.053 0.000 1.343 149 I HN 0.645 nan 8.210 nan 0.000 0.458 150 R N 6.118 126.606 120.500 -0.020 0.000 2.604 150 R HA 0.639 4.980 4.340 0.002 0.000 0.287 150 R C -0.868 175.421 176.300 -0.018 0.000 0.970 150 R CA -0.723 55.367 56.100 -0.016 0.000 0.946 150 R CB 1.338 31.617 30.300 -0.034 0.000 1.127 150 R HN 0.411 nan 8.270 nan 0.000 0.473 151 R N 2.542 123.037 120.500 -0.009 0.000 2.422 151 R HA 0.231 4.572 4.340 0.002 0.000 0.307 151 R C -1.088 175.204 176.300 -0.013 0.000 1.004 151 R CA -0.667 55.426 56.100 -0.012 0.000 0.882 151 R CB 1.816 32.115 30.300 -0.002 0.000 1.164 151 R HN 0.669 nan 8.270 nan 0.000 0.489 152 T N 2.775 117.315 114.554 -0.024 0.000 2.834 152 T HA 0.107 4.459 4.350 0.002 0.000 0.298 152 T C 1.311 175.998 174.700 -0.021 0.000 0.966 152 T CA 0.122 62.208 62.100 -0.023 0.000 1.141 152 T CB 1.447 70.296 68.868 -0.032 0.000 0.905 152 T HN 0.378 nan 8.240 nan 0.000 0.535 153 K N 2.231 122.623 120.400 -0.014 0.000 2.287 153 K HA 0.223 4.545 4.320 0.002 0.000 0.199 153 K C 0.903 177.494 176.600 -0.016 0.000 1.061 153 K CA 0.258 56.536 56.287 -0.014 0.000 0.976 153 K CB 0.476 32.971 32.500 -0.007 0.000 0.898 153 K HN 0.357 nan 8.250 nan 0.000 0.492 154 R N 0.973 121.465 120.500 -0.013 0.000 2.810 154 R HA 0.164 4.506 4.340 0.002 0.000 0.280 154 R C -1.298 174.996 176.300 -0.009 0.000 1.517 154 R CA -0.559 55.534 56.100 -0.012 0.000 1.063 154 R CB 0.828 31.122 30.300 -0.011 0.000 1.275 154 R HN 0.010 nan 8.270 nan 0.000 0.464 155 R N 1.526 122.020 120.500 -0.011 0.000 2.655 155 R HA -0.032 4.309 4.340 0.002 0.000 0.266 155 R C -0.306 175.994 176.300 -0.001 0.000 0.981 155 R CA 1.478 57.573 56.100 -0.007 0.000 1.098 155 R CB 0.342 30.638 30.300 -0.006 0.000 0.928 155 R HN 0.695 nan 8.270 nan 0.000 0.425 156 G N 0.889 109.690 108.800 0.002 0.000 2.644 156 G HA2 0.196 4.158 3.960 0.002 0.000 0.307 156 G HA3 0.196 4.158 3.960 0.002 0.000 0.307 156 G C -0.341 174.567 174.900 0.014 0.000 1.250 156 G CA -0.548 44.555 45.100 0.006 0.000 0.996 156 G HN 0.713 nan 8.290 nan 0.000 0.489 157 E N -0.122 120.087 120.200 0.014 0.000 2.474 157 E HA 0.081 4.433 4.350 0.002 0.000 0.194 157 E C 1.558 178.181 176.600 0.039 0.000 1.041 157 E CA -0.004 56.420 56.400 0.039 0.000 0.874 157 E CB 0.564 30.290 29.700 0.042 0.000 0.914 157 E HN 0.476 nan 8.360 nan 0.000 0.498 158 G N 0.790 109.561 108.800 -0.048 0.000 2.474 158 G HA2 0.008 3.969 3.960 0.002 0.000 0.233 158 G HA3 0.008 3.969 3.960 0.002 0.000 0.233 158 G C 0.207 175.040 174.900 -0.111 0.000 1.278 158 G CA 0.051 45.025 45.100 -0.210 0.000 0.861 158 G HN 0.241 nan 8.290 nan 0.000 0.567 159 Y N -0.207 120.133 120.300 0.067 0.000 2.512 159 Y HA 0.374 4.925 4.550 0.002 0.000 0.268 159 Y C 1.355 177.299 175.900 0.073 0.000 1.102 159 Y CA -0.148 57.984 58.100 0.053 0.000 1.261 159 Y CB -0.161 38.321 38.460 0.037 0.000 1.250 159 Y HN 0.599 nan 8.280 nan 0.000 0.506 160 S N 0.475 116.071 115.700 -0.172 0.000 2.759 160 S HA 0.692 5.164 4.470 0.002 0.000 0.310 160 S C -0.967 173.648 174.600 0.024 0.000 1.123 160 S CA -0.838 57.374 58.200 0.021 0.000 0.959 160 S CB 2.139 65.410 63.200 0.118 0.000 1.172 160 S HN 0.337 nan 8.310 nan 0.000 0.539 161 N N -0.209 118.482 118.700 -0.015 0.000 2.284 161 N HA 0.537 5.279 4.740 0.002 0.000 0.289 161 N C -3.291 171.895 175.510 -0.540 0.000 1.179 161 N CA -1.793 51.107 53.050 -0.251 0.000 0.774 161 N CB 1.946 40.323 38.487 -0.183 0.000 1.548 161 N HN 0.357 nan 8.380 nan 0.000 0.473 162 P HA 0.053 nan 4.420 nan 0.000 0.267 162 P C -1.159 175.899 177.300 -0.403 0.000 1.205 162 P CA -0.013 62.523 63.100 -0.939 0.000 0.765 162 P CB 0.288 31.426 31.700 -0.937 0.000 0.828 163 N N 1.050 119.604 118.700 -0.242 0.000 2.485 163 N HA 0.182 4.923 4.740 0.002 0.000 0.280 163 N C -0.339 175.100 175.510 -0.119 0.000 1.205 163 N CA -0.996 51.973 53.050 -0.134 0.000 0.959 163 N CB 0.362 38.805 38.487 -0.073 0.000 1.206 163 N HN 0.315 nan 8.380 nan 0.000 0.545 164 E N -1.140 119.012 120.200 -0.079 0.000 2.414 164 E HA 0.285 4.636 4.350 0.002 0.000 0.263 164 E C 0.567 177.142 176.600 -0.041 0.000 1.000 164 E CA 0.759 57.122 56.400 -0.062 0.000 0.914 164 E CB -0.286 29.386 29.700 -0.047 0.000 0.948 164 E HN 0.853 nan 8.360 nan 0.000 0.444 165 G N 2.543 111.323 108.800 -0.033 0.000 2.232 165 G HA2 -0.277 3.684 3.960 0.002 0.000 0.226 165 G HA3 -0.277 3.684 3.960 0.002 0.000 0.226 165 G C 0.322 175.210 174.900 -0.021 0.000 0.996 165 G CA -0.016 45.085 45.100 0.002 0.000 0.626 165 G HN 0.896 nan 8.290 nan 0.000 0.509 166 A N -0.065 122.714 122.820 -0.068 0.000 2.466 166 A HA 0.677 4.999 4.320 0.002 0.000 0.238 166 A C 0.620 178.140 177.584 -0.107 0.000 1.074 166 A CA 1.016 53.010 52.037 -0.072 0.000 0.774 166 A CB 0.334 19.260 19.000 -0.123 0.000 1.015 166 A HN 1.012 nan 8.150 nan 0.000 0.498 167 R N 0.582 121.045 120.500 -0.061 0.000 2.255 167 R HA 0.507 4.849 4.340 0.002 0.000 0.326 167 R C -0.706 175.529 176.300 -0.108 0.000 0.986 167 R CA -0.021 56.020 56.100 -0.099 0.000 0.847 167 R CB 0.733 31.011 30.300 -0.037 0.000 1.111 167 R HN 0.945 nan 8.270 nan 0.000 0.452 168 V N 1.194 120.952 119.914 -0.260 0.000 2.864 168 V HA 0.655 4.776 4.120 0.002 0.000 0.314 168 V C -0.990 175.027 176.094 -0.127 0.000 1.073 168 V CA -0.968 61.224 62.300 -0.180 0.000 0.956 168 V CB 2.340 33.983 31.823 -0.300 0.000 1.023 168 V HN 0.584 nan 8.190 nan 0.000 0.435 169 Q N 3.775 123.559 119.800 -0.027 0.000 2.333 169 Q HA 0.720 5.061 4.340 0.002 0.000 0.268 169 Q C -0.481 175.542 176.000 0.039 0.000 1.007 169 Q CA -0.148 55.660 55.803 0.008 0.000 0.810 169 Q CB 2.201 30.946 28.738 0.011 0.000 1.264 169 Q HN 1.025 nan 8.270 nan 0.000 0.452 170 I N -2.295 118.315 120.570 0.067 0.000 3.509 170 I HA 0.589 4.760 4.170 0.002 0.000 0.311 170 I C -0.950 175.238 176.117 0.118 0.000 1.178 170 I CA -1.038 60.319 61.300 0.094 0.000 0.963 170 I CB 2.826 40.890 38.000 0.106 0.000 1.352 170 I HN 0.426 nan 8.210 nan 0.000 0.482 171 H N 1.794 120.892 119.070 0.046 0.000 2.667 171 H HA 0.647 5.204 4.556 0.002 0.000 0.353 171 H C -2.247 173.106 175.328 0.043 0.000 1.072 171 H CA -0.577 55.493 56.048 0.037 0.000 1.214 171 H CB 2.453 32.227 29.762 0.020 0.000 1.600 171 H HN 0.639 nan 8.280 nan 0.000 0.527 172 L N 4.013 125.008 121.223 -0.380 0.000 2.362 172 L HA 0.442 4.783 4.340 0.002 0.000 0.271 172 L C -0.829 175.945 176.870 -0.160 0.000 1.002 172 L CA -0.341 54.425 54.840 -0.124 0.000 0.818 172 L CB 1.787 43.806 42.059 -0.065 0.000 1.298 172 L HN 0.801 nan 8.230 nan 0.000 0.420 173 E N 2.751 122.961 120.200 0.017 0.000 2.281 173 E HA 0.616 4.967 4.350 0.002 0.000 0.266 173 E C -1.285 175.158 176.600 -0.262 0.000 0.893 173 E CA -0.613 55.722 56.400 -0.109 0.000 0.798 173 E CB 1.447 31.143 29.700 -0.006 0.000 1.245 173 E HN 0.850 nan 8.360 nan 0.000 0.410 174 G N 4.351 112.708 108.800 -0.738 0.000 2.487 174 G HA2 0.467 4.428 3.960 0.002 0.000 0.314 174 G HA3 0.467 4.428 3.960 0.002 0.000 0.314 174 G C -0.545 173.482 174.900 -1.455 0.000 1.267 174 G CA -0.620 43.568 45.100 -1.519 0.000 0.937 174 G HN 0.372 nan 8.290 nan 0.000 0.481 175 R N 0.406 120.491 120.500 -0.691 0.000 2.758 175 R HA 0.734 5.076 4.340 0.002 0.000 0.265 175 R C -1.230 175.156 176.300 0.143 0.000 1.016 175 R CA -0.692 55.275 56.100 -0.222 0.000 1.040 175 R CB 2.006 32.230 30.300 -0.126 0.000 1.152 175 R HN 0.467 nan 8.270 nan 0.000 0.503 176 C N -0.025 119.404 119.300 0.216 0.000 2.833 176 C HA 0.457 4.918 4.460 0.002 0.000 0.383 176 C C 0.942 175.995 174.990 0.106 0.000 1.058 176 C CA 0.610 59.741 59.018 0.189 0.000 1.259 176 C CB 0.030 27.875 27.740 0.174 0.000 1.726 176 C HN 1.107 nan 8.230 nan 0.000 0.484 177 G N 3.650 112.497 108.800 0.078 0.000 2.179 177 G HA2 0.156 4.118 3.960 0.002 0.000 0.257 177 G HA3 0.156 4.118 3.960 0.002 0.000 0.257 177 G C 1.462 176.386 174.900 0.041 0.000 1.010 177 G CA 1.421 46.553 45.100 0.053 0.000 0.736 177 G HN 2.827 nan 8.290 nan 0.000 0.513 178 G N -1.275 107.548 108.800 0.038 0.000 2.195 178 G HA2 -0.250 3.712 3.960 0.002 0.000 0.246 178 G HA3 -0.250 3.712 3.960 0.002 0.000 0.246 178 G C 0.383 175.290 174.900 0.011 0.000 0.984 178 G CA 1.151 46.261 45.100 0.016 0.000 0.633 178 G HN 1.344 nan 8.290 nan 0.000 0.525 179 R N 0.591 121.112 120.500 0.035 0.000 2.265 179 R HA 0.562 4.903 4.340 0.002 0.000 0.319 179 R C 0.010 176.327 176.300 0.028 0.000 1.006 179 R CA -0.523 55.598 56.100 0.035 0.000 0.880 179 R CB 1.071 31.406 30.300 0.058 0.000 1.077 179 R HN 0.039 nan 8.270 nan 0.000 0.454 180 V N 7.147 127.035 119.914 -0.044 0.000 2.508 180 V HA 0.069 4.190 4.120 0.002 0.000 0.281 180 V C 0.458 176.481 176.094 -0.120 0.000 1.041 180 V CA 0.180 62.379 62.300 -0.168 0.000 1.016 180 V CB 0.701 32.426 31.823 -0.164 0.000 0.984 180 V HN 0.824 nan 8.190 nan 0.000 0.478 181 F N 1.296 121.121 119.950 -0.208 0.000 2.706 181 F HA 0.609 5.138 4.527 0.003 0.000 0.313 181 F C 0.099 175.622 175.800 -0.462 0.000 1.096 181 F CA -0.682 57.157 58.000 -0.269 0.000 1.219 181 F CB 0.480 39.325 39.000 -0.258 0.000 1.051 181 F HN 0.442 nan 8.300 nan 0.000 0.568 182 D N 0.504 120.459 120.400 -0.741 0.000 2.878 182 D HA 0.334 4.975 4.640 0.002 0.000 0.211 182 D C -1.851 174.214 176.300 -0.392 0.000 1.271 182 D CA -0.305 53.355 54.000 -0.567 0.000 0.845 182 D CB 1.870 42.239 40.800 -0.719 0.000 1.679 182 D HN 0.206 nan 8.370 nan 0.000 0.536 183 C N 5.995 125.160 119.300 -0.225 0.000 2.887 183 C HA 0.828 5.290 4.460 0.002 0.000 0.379 183 C C -1.196 173.706 174.990 -0.147 0.000 1.064 183 C CA -0.285 58.627 59.018 -0.177 0.000 1.282 183 C CB -0.434 27.251 27.740 -0.091 0.000 1.749 183 C HN 0.802 nan 8.230 nan 0.000 0.489 184 R N 3.193 123.528 120.500 -0.274 0.000 2.756 184 R HA 0.666 5.008 4.340 0.002 0.000 0.273 184 R C -1.994 174.102 176.300 -0.341 0.000 1.030 184 R CA -0.787 55.198 56.100 -0.191 0.000 0.887 184 R CB 0.769 31.024 30.300 -0.076 0.000 1.274 184 R HN 0.393 nan 8.270 nan 0.000 0.461 185 D N 0.599 120.935 120.400 -0.107 0.000 2.256 185 D HA 0.555 5.197 4.640 0.002 0.000 0.246 185 D C -1.285 175.009 176.300 -0.010 0.000 1.042 185 D CA -0.356 53.626 54.000 -0.030 0.000 0.841 185 D CB 2.460 43.308 40.800 0.080 0.000 1.223 185 D HN 0.320 nan 8.370 nan 0.000 0.470 186 V N 0.387 120.309 119.914 0.013 0.000 3.087 186 V HA 0.803 4.924 4.120 0.002 0.000 0.306 186 V C -1.713 174.414 176.094 0.055 0.000 1.187 186 V CA -0.562 61.754 62.300 0.027 0.000 0.999 186 V CB 2.066 33.900 31.823 0.019 0.000 1.049 186 V HN 0.616 nan 8.190 nan 0.000 0.431 187 A N 5.333 128.149 122.820 -0.006 0.000 2.331 187 A HA 1.021 5.343 4.320 0.002 0.000 0.320 187 A C -0.946 176.596 177.584 -0.070 0.000 1.138 187 A CA -0.265 51.760 52.037 -0.020 0.000 0.790 187 A CB 0.898 19.880 19.000 -0.030 0.000 1.206 187 A HN 2.002 nan 8.150 nan 0.000 0.470 188 F N 0.057 119.880 119.950 -0.212 0.000 2.817 188 F HA 0.772 5.300 4.527 0.002 0.000 0.317 188 F C -0.468 175.304 175.800 -0.046 0.000 1.168 188 F CA -0.300 57.574 58.000 -0.211 0.000 0.911 188 F CB 1.271 40.124 39.000 -0.244 0.000 1.337 188 F HN 0.599 nan 8.300 nan 0.000 0.464 189 T N 1.005 115.645 114.554 0.143 0.000 2.824 189 T HA 0.618 4.969 4.350 0.002 0.000 0.280 189 T C -0.664 174.030 174.700 -0.010 0.000 0.995 189 T CA -0.589 61.482 62.100 -0.049 0.000 1.009 189 T CB 1.145 70.048 68.868 0.058 0.000 0.955 189 T HN 0.775 nan 8.240 nan 0.000 0.452 190 V N 4.470 124.257 119.914 -0.212 0.000 2.509 190 V HA 0.422 4.543 4.120 0.002 0.000 0.297 190 V C 1.831 177.952 176.094 0.045 0.000 1.014 190 V CA 1.429 63.676 62.300 -0.087 0.000 1.127 190 V CB -0.136 31.583 31.823 -0.173 0.000 0.925 190 V HN 1.442 nan 8.190 nan 0.000 0.480 191 G N 4.226 113.098 108.800 0.120 0.000 2.213 191 G HA2 -0.184 3.777 3.960 0.002 0.000 0.226 191 G HA3 -0.184 3.777 3.960 0.002 0.000 0.226 191 G C 0.231 175.169 174.900 0.063 0.000 0.992 191 G CA 0.209 45.340 45.100 0.053 0.000 0.632 191 G HN 0.723 nan 8.290 nan 0.000 0.511 192 E N 0.022 120.333 120.200 0.185 0.000 2.812 192 E HA 0.364 4.716 4.350 0.002 0.000 0.211 192 E C 1.893 178.631 176.600 0.231 0.000 0.986 192 E CA 0.159 56.678 56.400 0.198 0.000 1.119 192 E CB 0.559 30.413 29.700 0.255 0.000 1.046 192 E HN 0.356 nan 8.360 nan 0.000 0.474 193 G N 1.431 110.319 108.800 0.146 0.000 2.498 193 G HA2 -0.296 3.666 3.960 0.002 0.000 0.219 193 G HA3 -0.296 3.666 3.960 0.002 0.000 0.219 193 G C 1.444 176.253 174.900 -0.151 0.000 1.119 193 G CA 0.546 45.456 45.100 -0.316 0.000 0.766 193 G HN 0.134 nan 8.290 nan 0.000 0.552 194 E N 0.956 121.131 120.200 -0.042 0.000 2.401 194 E HA -0.074 4.277 4.350 0.002 0.000 0.199 194 E C 1.389 178.002 176.600 0.022 0.000 1.023 194 E CA 0.784 57.183 56.400 -0.002 0.000 0.859 194 E CB -0.127 29.556 29.700 -0.028 0.000 0.780 194 E HN 0.314 nan 8.360 nan 0.000 0.523 195 D N -1.055 119.360 120.400 0.024 0.000 2.347 195 D HA -0.047 4.595 4.640 0.002 0.000 0.213 195 D C 0.440 176.524 176.300 -0.361 0.000 0.985 195 D CA 0.682 54.620 54.000 -0.103 0.000 0.879 195 D CB 0.112 40.867 40.800 -0.075 0.000 0.919 195 D HN 0.362 nan 8.370 nan 0.000 0.526 196 H N 0.464 119.518 119.070 -0.027 0.000 2.575 196 H HA 0.093 4.650 4.556 0.003 0.000 0.256 196 H C -0.460 174.880 175.328 0.020 0.000 1.162 196 H CA -0.237 55.800 56.048 -0.018 0.000 0.969 196 H CB 0.562 30.285 29.762 -0.064 0.000 1.796 196 H HN -0.062 nan 8.280 nan 0.000 0.607 197 D N 1.188 121.645 120.400 0.095 0.000 2.699 197 D HA -0.170 4.472 4.640 0.002 0.000 0.239 197 D C -0.048 176.481 176.300 0.380 0.000 1.136 197 D CA 0.706 54.834 54.000 0.212 0.000 0.668 197 D CB -1.436 39.480 40.800 0.192 0.000 1.060 197 D HN 0.515 nan 8.370 nan 0.000 0.429 198 I N 0.037 120.686 120.570 0.133 0.000 2.436 198 I HA 0.280 4.452 4.170 0.002 0.000 0.289 198 I C -2.197 173.824 176.117 -0.160 0.000 1.010 198 I CA -2.119 59.157 61.300 -0.040 0.000 1.098 198 I CB 2.158 39.916 38.000 -0.402 0.000 1.266 198 I HN -0.329 nan 8.210 nan 0.000 0.434 199 P HA 0.062 nan 4.420 nan 0.000 0.269 199 P C 0.768 177.904 177.300 -0.274 0.000 1.209 199 P CA -0.257 62.535 63.100 -0.514 0.000 0.776 199 P CB 0.910 32.201 31.700 -0.682 0.000 0.876 200 I N 2.606 123.064 120.570 -0.187 0.000 2.657 200 I HA -0.142 4.029 4.170 0.002 0.000 0.261 200 I C 2.006 178.120 176.117 -0.005 0.000 1.212 200 I CA 1.644 62.897 61.300 -0.078 0.000 1.453 200 I CB -1.117 36.849 38.000 -0.057 0.000 1.092 200 I HN 0.499 nan 8.210 nan 0.000 0.452 201 G N 0.678 109.476 108.800 -0.005 0.000 2.442 201 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 201 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 201 G C 1.550 176.389 174.900 -0.102 0.000 1.141 201 G CA 0.886 45.989 45.100 0.006 0.000 0.763 201 G HN 0.361 nan 8.290 nan 0.000 0.554 202 I N 1.897 122.371 120.570 -0.161 0.000 2.226 202 I HA -0.097 4.074 4.170 0.002 0.000 0.245 202 I C 2.245 178.351 176.117 -0.018 0.000 1.100 202 I CA 1.249 62.463 61.300 -0.142 0.000 1.374 202 I CB -1.265 36.594 38.000 -0.235 0.000 1.057 202 I HN 0.134 nan 8.210 nan 0.000 0.413 203 D N 1.146 121.570 120.400 0.040 0.000 2.104 203 D HA -0.181 4.461 4.640 0.002 0.000 0.194 203 D C 2.187 178.484 176.300 -0.006 0.000 0.994 203 D CA 1.149 55.203 54.000 0.090 0.000 0.830 203 D CB -0.122 40.741 40.800 0.105 0.000 0.959 203 D HN 0.163 nan 8.370 nan 0.000 0.452 204 K N 0.570 120.956 120.400 -0.022 0.000 2.057 204 K HA 0.014 4.335 4.320 0.002 0.000 0.207 204 K C 2.106 178.652 176.600 -0.089 0.000 1.049 204 K CA 1.104 57.360 56.287 -0.051 0.000 0.931 204 K CB -0.603 31.866 32.500 -0.051 0.000 0.714 204 K HN 0.164 nan 8.250 nan 0.000 0.440 205 A N 1.328 124.087 122.820 -0.101 0.000 1.969 205 A HA -0.064 4.258 4.320 0.002 0.000 0.218 205 A C 2.307 179.832 177.584 -0.097 0.000 1.169 205 A CA 0.915 52.891 52.037 -0.103 0.000 0.635 205 A CB -0.592 18.348 19.000 -0.099 0.000 0.810 205 A HN 0.180 nan 8.150 nan 0.000 0.445 206 L N -0.589 120.578 121.223 -0.094 0.000 2.187 206 L HA -0.217 4.124 4.340 0.002 0.000 0.213 206 L C 2.311 179.064 176.870 -0.195 0.000 1.100 206 L CA 1.466 56.225 54.840 -0.135 0.000 0.765 206 L CB -0.429 41.545 42.059 -0.142 0.000 0.904 206 L HN 0.473 nan 8.230 nan 0.000 0.437 207 E N -0.351 119.752 120.200 -0.162 0.000 2.427 207 E HA -0.102 4.250 4.350 0.002 0.000 0.196 207 E C 0.947 177.463 176.600 -0.140 0.000 1.028 207 E CA 0.413 56.711 56.400 -0.170 0.000 0.864 207 E CB 0.320 29.947 29.700 -0.122 0.000 0.813 207 E HN 0.233 nan 8.360 nan 0.000 0.514 208 K N -0.150 120.180 120.400 -0.117 0.000 2.455 208 K HA 0.278 4.599 4.320 0.002 0.000 0.206 208 K C -0.026 176.524 176.600 -0.084 0.000 1.027 208 K CA 0.081 56.315 56.287 -0.090 0.000 1.113 208 K CB 0.702 33.156 32.500 -0.076 0.000 0.850 208 K HN 0.100 nan 8.250 nan 0.000 0.503 209 M N 0.978 120.514 119.600 -0.108 0.000 2.456 209 M HA 0.270 4.752 4.480 0.002 0.000 0.324 209 M C -0.206 176.052 176.300 -0.071 0.000 1.124 209 M CA -0.463 54.790 55.300 -0.080 0.000 0.959 209 M CB 2.252 34.808 32.600 -0.073 0.000 1.692 209 M HN -0.085 nan 8.290 nan 0.000 0.444 210 Q N 1.108 120.895 119.800 -0.021 0.000 2.193 210 Q HA 0.443 4.784 4.340 0.002 0.000 0.246 210 Q C -0.435 175.607 176.000 0.070 0.000 0.959 210 Q CA -0.863 54.951 55.803 0.019 0.000 0.904 210 Q CB 1.782 30.518 28.738 -0.003 0.000 1.238 210 Q HN 0.516 nan 8.270 nan 0.000 0.469 211 R N 1.131 121.694 120.500 0.106 0.000 2.502 211 R HA -0.131 4.211 4.340 0.002 0.000 0.292 211 R C -0.408 175.902 176.300 0.017 0.000 0.998 211 R CA 1.018 57.156 56.100 0.064 0.000 1.056 211 R CB 0.092 30.339 30.300 -0.088 0.000 0.939 211 R HN 0.825 nan 8.270 nan 0.000 0.411 212 E N -0.081 120.133 120.200 0.022 0.000 4.028 212 E HA -0.270 4.081 4.350 0.002 0.000 0.343 212 E C -0.613 175.994 176.600 0.012 0.000 0.700 212 E CA 1.155 57.561 56.400 0.011 0.000 1.288 212 E CB -0.777 28.923 29.700 -0.000 0.000 1.677 212 E HN 0.821 nan 8.360 nan 0.000 0.424 213 E N 1.415 121.625 120.200 0.016 0.000 2.383 213 E HA 0.162 4.514 4.350 0.002 0.000 0.264 213 E C -0.200 176.406 176.600 0.011 0.000 1.050 213 E CA 0.152 56.557 56.400 0.008 0.000 0.896 213 E CB 0.774 30.476 29.700 0.003 0.000 0.982 213 E HN 0.173 nan 8.360 nan 0.000 0.424 214 Q N 3.663 123.466 119.800 0.005 0.000 2.337 214 Q HA 0.493 4.834 4.340 0.002 0.000 0.270 214 Q C -1.513 174.490 176.000 0.006 0.000 1.043 214 Q CA -0.718 55.090 55.803 0.009 0.000 0.794 214 Q CB 1.144 29.883 28.738 0.002 0.000 1.281 214 Q HN 0.767 nan 8.270 nan 0.000 0.446 215 C N 1.328 120.636 119.300 0.014 0.000 3.332 215 C HA 0.764 5.226 4.460 0.002 0.000 0.329 215 C C -0.877 174.130 174.990 0.028 0.000 1.434 215 C CA -1.035 57.989 59.018 0.011 0.000 1.314 215 C CB 0.383 28.123 27.740 0.000 0.000 1.664 215 C HN 0.883 nan 8.230 nan 0.000 0.457 216 I N 1.470 122.056 120.570 0.027 0.000 2.433 216 I HA 0.556 4.727 4.170 0.002 0.000 0.292 216 I C -0.827 175.324 176.117 0.057 0.000 1.001 216 I CA -0.522 60.806 61.300 0.047 0.000 1.119 216 I CB 1.554 39.574 38.000 0.034 0.000 1.289 216 I HN 0.513 nan 8.210 nan 0.000 0.438 217 L N 5.629 126.908 121.223 0.094 0.000 2.349 217 L HA 0.378 4.719 4.340 0.002 0.000 0.278 217 L C -0.678 176.283 176.870 0.152 0.000 0.996 217 L CA -0.729 54.167 54.840 0.092 0.000 0.825 217 L CB 1.408 43.502 42.059 0.057 0.000 1.243 217 L HN 0.522 nan 8.230 nan 0.000 0.412 218 H N 4.475 123.563 119.070 0.032 0.000 2.741 218 H HA 0.452 5.010 4.556 0.002 0.000 0.282 218 H C -0.959 174.397 175.328 0.047 0.000 1.122 218 H CA -0.282 55.792 56.048 0.043 0.000 1.293 218 H CB 0.507 30.278 29.762 0.015 0.000 1.415 218 H HN 0.427 nan 8.280 nan 0.000 0.472 219 L N 5.038 126.115 121.223 -0.244 0.000 2.290 219 L HA 0.382 4.723 4.340 0.002 0.000 0.284 219 L C 1.281 178.001 176.870 -0.251 0.000 1.078 219 L CA -0.571 54.176 54.840 -0.156 0.000 0.815 219 L CB 1.304 43.372 42.059 0.016 0.000 1.162 219 L HN 0.733 nan 8.230 nan 0.000 0.435 220 G N 2.941 111.694 108.800 -0.078 0.000 2.599 220 G HA2 0.265 4.226 3.960 0.002 0.000 0.264 220 G HA3 0.265 4.226 3.960 0.002 0.000 0.264 220 G C -1.896 173.015 174.900 0.020 0.000 1.200 220 G CA -1.013 44.071 45.100 -0.026 0.000 0.896 220 G HN 0.446 nan 8.290 nan 0.000 0.536 221 P HA -0.155 nan 4.420 nan 0.000 0.216 221 P C 1.950 179.213 177.300 -0.063 0.000 1.157 221 P CA 1.202 64.294 63.100 -0.013 0.000 0.880 221 P CB 0.084 31.780 31.700 -0.007 0.000 0.791 222 R N -1.874 118.562 120.500 -0.106 0.000 2.154 222 R HA -0.181 4.160 4.340 0.002 0.000 0.248 222 R C 1.571 177.538 176.300 -0.555 0.000 1.155 222 R CA 1.547 57.450 56.100 -0.328 0.000 0.979 222 R CB -0.721 29.324 30.300 -0.425 0.000 0.869 222 R HN 0.387 nan 8.270 nan 0.000 0.452 223 Y N -1.085 119.166 120.300 -0.082 0.000 2.467 223 Y HA 0.275 4.827 4.550 0.003 0.000 0.250 223 Y C 1.605 177.405 175.900 -0.167 0.000 1.155 223 Y CA -0.150 57.882 58.100 -0.113 0.000 1.249 223 Y CB 0.493 38.892 38.460 -0.102 0.000 1.146 223 Y HN 0.037 nan 8.280 nan 0.000 0.524 224 G N -0.166 108.603 108.800 -0.051 0.000 2.666 224 G HA2 0.250 4.211 3.960 0.002 0.000 0.207 224 G HA3 0.250 4.211 3.960 0.002 0.000 0.207 224 G C -0.319 174.402 174.900 -0.299 0.000 1.481 224 G CA -0.470 44.543 45.100 -0.146 0.000 1.071 224 G HN 0.022 nan 8.290 nan 0.000 0.572 225 F N -0.561 119.407 119.950 0.030 0.000 2.239 225 F HA 0.511 5.039 4.527 0.002 0.000 0.288 225 F C 1.417 177.195 175.800 -0.037 0.000 1.225 225 F CA 0.656 58.648 58.000 -0.014 0.000 1.162 225 F CB 0.493 39.475 39.000 -0.030 0.000 1.484 225 F HN 0.546 nan 8.300 nan 0.000 0.512 226 G N -0.862 108.012 108.800 0.123 0.000 3.247 226 G HA2 0.199 4.160 3.960 0.002 0.000 0.163 226 G HA3 0.199 4.160 3.960 0.002 0.000 0.163 226 G C 0.412 175.329 174.900 0.027 0.000 1.206 226 G CA -0.332 44.788 45.100 0.033 0.000 0.918 226 G HN 0.411 nan 8.290 nan 0.000 0.625 227 E N 0.193 120.395 120.200 0.003 0.000 2.267 227 E HA -0.117 4.234 4.350 0.002 0.000 0.197 227 E C 2.495 179.091 176.600 -0.005 0.000 0.998 227 E CA 1.123 57.522 56.400 -0.002 0.000 0.830 227 E CB -0.204 29.493 29.700 -0.005 0.000 0.751 227 E HN 0.349 nan 8.360 nan 0.000 0.491 228 A N 0.697 123.513 122.820 -0.005 0.000 1.975 228 A HA 0.270 4.591 4.320 0.002 0.000 0.215 228 A C 1.385 178.948 177.584 -0.035 0.000 1.170 228 A CA 1.274 53.296 52.037 -0.024 0.000 0.656 228 A CB -0.337 18.643 19.000 -0.034 0.000 0.821 228 A HN 0.307 nan 8.150 nan 0.000 0.449 229 G N -1.214 107.585 108.800 -0.001 0.000 2.642 229 G HA2 -0.081 3.880 3.960 0.002 0.000 0.231 229 G HA3 -0.081 3.880 3.960 0.002 0.000 0.231 229 G C -0.269 174.533 174.900 -0.164 0.000 1.338 229 G CA 0.205 45.285 45.100 -0.032 0.000 0.883 229 G HN 0.917 nan 8.290 nan 0.000 0.570 230 K N 0.672 120.880 120.400 -0.320 0.000 2.803 230 K HA 0.629 4.951 4.320 0.002 0.000 0.229 230 K C -1.833 174.508 176.600 -0.432 0.000 1.084 230 K CA -1.401 54.541 56.287 -0.575 0.000 1.063 230 K CB 1.791 33.529 32.500 -1.269 0.000 1.254 230 K HN 0.118 nan 8.250 nan 0.000 0.551 231 P HA -0.187 nan 4.420 nan 0.000 0.217 231 P C 0.361 177.526 177.300 -0.225 0.000 1.148 231 P CA 1.227 64.197 63.100 -0.216 0.000 0.828 231 P CB 0.314 31.912 31.700 -0.170 0.000 0.783 232 K N -1.187 119.000 120.400 -0.355 0.000 2.063 232 K HA -0.120 4.201 4.320 0.002 0.000 0.208 232 K C 1.696 178.208 176.600 -0.147 0.000 1.048 232 K CA 1.434 57.517 56.287 -0.340 0.000 0.928 232 K CB -0.506 31.616 32.500 -0.629 0.000 0.713 232 K HN 0.251 nan 8.250 nan 0.000 0.442 233 F N -0.476 119.340 119.950 -0.224 0.000 2.765 233 F HA 0.160 4.689 4.527 0.003 0.000 0.302 233 F C 1.224 176.890 175.800 -0.225 0.000 1.111 233 F CA -0.142 57.728 58.000 -0.217 0.000 1.359 233 F CB 0.712 39.448 39.000 -0.440 0.000 1.097 233 F HN 0.187 nan 8.300 nan 0.000 0.577 234 G N 2.190 110.957 108.800 -0.055 0.000 2.176 234 G HA2 -0.309 3.652 3.960 0.002 0.000 0.252 234 G HA3 -0.309 3.652 3.960 0.002 0.000 0.252 234 G C 0.070 174.904 174.900 -0.108 0.000 1.024 234 G CA -0.209 44.851 45.100 -0.067 0.000 0.755 234 G HN 0.343 nan 8.290 nan 0.000 0.507 235 I N 0.114 120.572 120.570 -0.187 0.000 2.472 235 I HA 0.360 4.531 4.170 0.002 0.000 0.290 235 I C 0.824 176.872 176.117 -0.114 0.000 1.016 235 I CA -0.501 60.688 61.300 -0.184 0.000 1.348 235 I CB 1.144 38.976 38.000 -0.280 0.000 1.417 235 I HN 0.146 nan 8.210 nan 0.000 0.521 236 E N 5.949 126.114 120.200 -0.059 0.000 2.280 236 E HA 0.318 4.669 4.350 0.002 0.000 0.261 236 E C -2.349 174.245 176.600 -0.011 0.000 1.088 236 E CA -1.765 54.614 56.400 -0.035 0.000 0.915 236 E CB 0.768 30.455 29.700 -0.020 0.000 1.141 236 E HN 0.310 nan 8.360 nan 0.000 0.433 237 P HA -0.074 nan 4.420 nan 0.000 0.261 237 P C -0.878 176.431 177.300 0.015 0.000 1.183 237 P CA 0.567 63.669 63.100 0.003 0.000 0.761 237 P CB 0.241 31.938 31.700 -0.005 0.000 0.785 238 N N -0.455 118.260 118.700 0.025 0.000 2.708 238 N HA -0.216 4.525 4.740 0.002 0.000 0.251 238 N C -0.010 175.518 175.510 0.030 0.000 1.123 238 N CA 1.196 54.260 53.050 0.022 0.000 0.739 238 N CB -1.583 36.910 38.487 0.010 0.000 1.113 238 N HN 0.553 nan 8.380 nan 0.000 0.561 239 A N 0.547 123.393 122.820 0.044 0.000 2.511 239 A HA 0.210 4.532 4.320 0.002 0.000 0.242 239 A C 0.709 178.323 177.584 0.050 0.000 1.069 239 A CA 0.116 52.180 52.037 0.046 0.000 0.763 239 A CB 0.405 19.431 19.000 0.043 0.000 1.001 239 A HN 0.263 nan 8.150 nan 0.000 0.498 240 E N 0.660 120.886 120.200 0.044 0.000 2.373 240 E HA 0.505 4.857 4.350 0.002 0.000 0.263 240 E C -0.765 175.860 176.600 0.040 0.000 1.073 240 E CA -0.003 56.398 56.400 0.002 0.000 0.894 240 E CB 0.789 30.506 29.700 0.029 0.000 1.008 240 E HN 0.567 nan 8.360 nan 0.000 0.420 241 L N 2.401 123.628 121.223 0.007 0.000 2.350 241 L HA 0.587 4.928 4.340 0.002 0.000 0.260 241 L C -0.637 176.293 176.870 0.100 0.000 1.015 241 L CA -0.873 54.029 54.840 0.103 0.000 0.821 241 L CB 1.640 43.833 42.059 0.223 0.000 1.370 241 L HN 0.406 nan 8.230 nan 0.000 0.416 242 I N 0.992 121.599 120.570 0.063 0.000 2.466 242 I HA 0.414 4.586 4.170 0.002 0.000 0.289 242 I C -1.422 174.641 176.117 -0.089 0.000 1.026 242 I CA -0.423 60.926 61.300 0.082 0.000 1.078 242 I CB 1.800 39.859 38.000 0.097 0.000 1.249 242 I HN 0.369 nan 8.210 nan 0.000 0.429 243 Y N 3.625 123.940 120.300 0.024 0.000 2.462 243 Y HA 0.423 4.975 4.550 0.002 0.000 0.346 243 Y C -0.122 175.771 175.900 -0.012 0.000 0.976 243 Y CA -0.748 57.339 58.100 -0.021 0.000 1.044 243 Y CB 2.160 40.611 38.460 -0.015 0.000 1.230 243 Y HN 0.461 nan 8.280 nan 0.000 0.455 244 E N 2.012 122.300 120.200 0.146 0.000 2.151 244 E HA 0.671 5.022 4.350 0.002 0.000 0.275 244 E C -1.813 174.870 176.600 0.138 0.000 0.936 244 E CA -0.519 55.944 56.400 0.104 0.000 0.777 244 E CB 1.257 30.994 29.700 0.062 0.000 1.108 244 E HN 0.441 nan 8.360 nan 0.000 0.401 245 V N 3.569 123.547 119.914 0.107 0.000 2.789 245 V HA 0.476 4.598 4.120 0.002 0.000 0.311 245 V C -0.788 175.356 176.094 0.084 0.000 1.073 245 V CA -0.541 61.820 62.300 0.102 0.000 0.921 245 V CB 2.602 34.460 31.823 0.058 0.000 1.009 245 V HN 0.787 nan 8.190 nan 0.000 0.426 246 T N 5.409 120.027 114.554 0.107 0.000 2.840 246 T HA 0.405 4.757 4.350 0.002 0.000 0.287 246 T C -0.820 173.926 174.700 0.077 0.000 0.991 246 T CA -0.267 61.880 62.100 0.078 0.000 0.964 246 T CB 1.232 70.143 68.868 0.072 0.000 0.954 246 T HN 0.397 nan 8.240 nan 0.000 0.438 247 L N 4.954 126.210 121.223 0.056 0.000 2.334 247 L HA 0.401 4.743 4.340 0.002 0.000 0.286 247 L C 1.181 178.092 176.870 0.068 0.000 1.108 247 L CA 0.167 55.046 54.840 0.066 0.000 0.875 247 L CB -0.120 41.980 42.059 0.069 0.000 1.246 247 L HN 0.532 nan 8.230 nan 0.000 0.439 248 K N 1.990 122.426 120.400 0.060 0.000 2.025 248 K HA 0.057 4.378 4.320 0.002 0.000 0.207 248 K C 0.418 177.023 176.600 0.009 0.000 1.049 248 K CA 1.233 57.540 56.287 0.033 0.000 0.933 248 K CB -0.058 32.462 32.500 0.033 0.000 0.714 248 K HN 0.784 nan 8.250 nan 0.000 0.438 249 S N -0.852 114.864 115.700 0.026 0.000 2.655 249 S HA 0.589 5.061 4.470 0.002 0.000 0.266 249 S C -1.407 173.230 174.600 0.062 0.000 1.149 249 S CA -1.228 56.938 58.200 -0.057 0.000 0.818 249 S CB 1.124 64.257 63.200 -0.113 0.000 1.130 249 S HN 0.252 nan 8.310 nan 0.000 0.476 250 F N -1.605 118.293 119.950 -0.086 0.000 2.725 250 F HA 0.845 5.374 4.527 0.002 0.000 0.309 250 F C -1.369 174.381 175.800 -0.083 0.000 1.132 250 F CA -0.797 57.141 58.000 -0.104 0.000 0.957 250 F CB 1.248 40.169 39.000 -0.130 0.000 1.286 250 F HN 0.760 nan 8.300 nan 0.000 0.440 251 E N 2.329 122.628 120.200 0.165 0.000 2.182 251 E HA 0.379 4.730 4.350 0.002 0.000 0.258 251 E C -1.156 175.540 176.600 0.160 0.000 0.879 251 E CA -0.625 55.828 56.400 0.088 0.000 0.754 251 E CB 1.268 30.975 29.700 0.013 0.000 1.162 251 E HN 0.598 nan 8.360 nan 0.000 0.419 252 K N 1.657 122.185 120.400 0.213 0.000 2.380 252 K HA 0.325 4.647 4.320 0.002 0.000 0.267 252 K C -0.110 176.510 176.600 0.033 0.000 0.990 252 K CA -0.014 56.345 56.287 0.120 0.000 0.946 252 K CB 0.661 33.236 32.500 0.124 0.000 0.937 252 K HN 0.519 nan 8.250 nan 0.000 0.491 253 A N 2.474 125.294 122.820 0.001 0.000 2.322 253 A HA 0.169 4.490 4.320 0.002 0.000 0.269 253 A C -0.335 177.221 177.584 -0.047 0.000 1.094 253 A CA -0.440 51.592 52.037 -0.009 0.000 0.807 253 A CB 0.302 19.311 19.000 0.015 0.000 1.047 253 A HN 0.633 nan 8.150 nan 0.000 0.487 254 K N 1.585 121.939 120.400 -0.078 0.000 2.382 254 K HA 0.145 4.466 4.320 0.002 0.000 0.275 254 K C -0.120 176.346 176.600 -0.224 0.000 1.009 254 K CA -0.106 56.084 56.287 -0.162 0.000 0.970 254 K CB 0.435 32.822 32.500 -0.187 0.000 0.934 254 K HN 0.654 nan 8.250 nan 0.000 0.479 255 E N 1.076 121.012 120.200 -0.441 0.000 2.374 255 E HA -0.059 4.292 4.350 0.002 0.000 0.260 255 E C 1.084 177.323 176.600 -0.601 0.000 1.101 255 E CA 0.009 56.008 56.400 -0.669 0.000 0.907 255 E CB 1.282 30.082 29.700 -1.500 0.000 1.014 255 E HN 0.670 nan 8.360 nan 0.000 0.427 256 S N 1.845 117.373 115.700 -0.286 0.000 2.409 256 S HA -0.211 4.260 4.470 0.002 0.000 0.237 256 S C 1.439 176.007 174.600 -0.055 0.000 1.060 256 S CA 2.218 60.428 58.200 0.017 0.000 1.052 256 S CB -0.399 62.955 63.200 0.256 0.000 0.871 256 S HN 0.663 nan 8.310 nan 0.000 0.465 257 W N 1.001 122.318 121.300 0.028 0.000 3.256 257 W HA 0.459 5.121 4.660 0.002 0.000 0.269 257 W C 1.220 177.718 176.519 -0.035 0.000 1.310 257 W CA 0.137 57.476 57.345 -0.010 0.000 1.673 257 W CB -0.370 29.095 29.460 0.008 0.000 1.115 257 W HN 0.302 nan 8.180 nan 0.000 0.686 258 E N 0.711 120.706 120.200 -0.341 0.000 2.479 258 E HA 0.118 4.469 4.350 0.002 0.000 0.193 258 E C 0.514 177.024 176.600 -0.151 0.000 1.049 258 E CA 0.137 56.428 56.400 -0.181 0.000 0.870 258 E CB 0.027 29.557 29.700 -0.283 0.000 0.944 258 E HN 0.315 nan 8.360 nan 0.000 0.492 259 M N 1.910 121.391 119.600 -0.198 0.000 2.423 259 M HA 0.166 4.647 4.480 0.002 0.000 0.335 259 M C -0.430 175.770 176.300 -0.165 0.000 1.177 259 M CA -1.054 54.109 55.300 -0.229 0.000 1.038 259 M CB 1.332 33.693 32.600 -0.398 0.000 1.641 259 M HN -0.102 nan 8.290 nan 0.000 0.455 260 D N 0.345 120.656 120.400 -0.149 0.000 2.340 260 D HA 0.215 4.856 4.640 0.002 0.000 0.251 260 D C 0.595 176.816 176.300 -0.132 0.000 1.080 260 D CA -0.520 53.414 54.000 -0.111 0.000 0.971 260 D CB 0.511 41.261 40.800 -0.083 0.000 1.137 260 D HN 0.545 nan 8.370 nan 0.000 0.475 261 T N -0.245 114.249 114.554 -0.100 0.000 2.685 261 T HA -0.192 4.159 4.350 0.002 0.000 0.268 261 T C 1.568 176.203 174.700 -0.108 0.000 1.034 261 T CA 1.301 63.343 62.100 -0.095 0.000 1.149 261 T CB -0.198 68.635 68.868 -0.060 0.000 0.860 261 T HN 0.350 nan 8.240 nan 0.000 0.449 262 K N 1.106 121.450 120.400 -0.094 0.000 2.020 262 K HA -0.157 4.164 4.320 0.002 0.000 0.212 262 K C 2.268 178.789 176.600 -0.132 0.000 1.050 262 K CA 1.754 57.988 56.287 -0.089 0.000 0.929 262 K CB -0.368 32.089 32.500 -0.072 0.000 0.714 262 K HN 0.544 nan 8.250 nan 0.000 0.443 263 E N 0.183 120.279 120.200 -0.173 0.000 2.072 263 E HA -0.148 4.203 4.350 0.002 0.000 0.191 263 E C 2.137 178.527 176.600 -0.351 0.000 0.985 263 E CA 1.102 57.358 56.400 -0.242 0.000 0.801 263 E CB -0.002 29.537 29.700 -0.269 0.000 0.750 263 E HN 0.278 nan 8.360 nan 0.000 0.452 264 K N 0.736 120.910 120.400 -0.377 0.000 2.009 264 K HA -0.143 4.179 4.320 0.002 0.000 0.210 264 K C 2.199 178.592 176.600 -0.344 0.000 1.049 264 K CA 1.149 57.164 56.287 -0.453 0.000 0.929 264 K CB -0.215 32.113 32.500 -0.286 0.000 0.714 264 K HN 0.105 nan 8.250 nan 0.000 0.440 265 L N 0.871 121.930 121.223 -0.272 0.000 2.131 265 L HA -0.185 4.156 4.340 0.002 0.000 0.210 265 L C 2.225 178.938 176.870 -0.261 0.000 1.092 265 L CA 1.219 55.873 54.840 -0.311 0.000 0.759 265 L CB -0.292 41.694 42.059 -0.123 0.000 0.903 265 L HN 0.265 nan 8.230 nan 0.000 0.435 266 E N -0.719 119.372 120.200 -0.182 0.000 2.051 266 E HA -0.167 4.184 4.350 0.002 0.000 0.189 266 E C 2.258 178.794 176.600 -0.107 0.000 0.979 266 E CA 0.544 56.880 56.400 -0.107 0.000 0.803 266 E CB 0.108 29.754 29.700 -0.090 0.000 0.761 266 E HN 0.369 nan 8.360 nan 0.000 0.451 267 Q N 0.109 119.801 119.800 -0.180 0.000 2.224 267 Q HA -0.084 4.257 4.340 0.002 0.000 0.203 267 Q C 2.081 178.134 176.000 0.090 0.000 0.970 267 Q CA 1.115 56.858 55.803 -0.100 0.000 0.865 267 Q CB -0.232 28.277 28.738 -0.381 0.000 0.922 267 Q HN 0.232 nan 8.270 nan 0.000 0.445 268 A N 1.029 123.811 122.820 -0.064 0.000 1.902 268 A HA -0.112 4.209 4.320 0.002 0.000 0.217 268 A C 2.313 179.909 177.584 0.019 0.000 1.181 268 A CA 1.908 53.853 52.037 -0.152 0.000 0.623 268 A CB -0.606 17.806 19.000 -0.979 0.000 0.818 268 A HN 0.363 nan 8.150 nan 0.000 0.443 269 A N -0.252 122.620 122.820 0.086 0.000 1.930 269 A HA -0.007 4.314 4.320 0.002 0.000 0.217 269 A C 2.097 179.804 177.584 0.205 0.000 1.175 269 A CA 1.403 53.649 52.037 0.348 0.000 0.627 269 A CB -0.542 18.642 19.000 0.306 0.000 0.815 269 A HN 0.511 nan 8.150 nan 0.000 0.443 270 I N 0.216 120.867 120.570 0.135 0.000 2.133 270 I HA -0.205 3.966 4.170 0.002 0.000 0.238 270 I C 2.525 178.708 176.117 0.110 0.000 1.074 270 I CA 1.558 62.920 61.300 0.103 0.000 1.342 270 I CB -0.510 37.538 38.000 0.079 0.000 1.053 270 I HN 0.299 nan 8.210 nan 0.000 0.404 271 V N -0.729 119.270 119.914 0.142 0.000 2.594 271 V HA -0.258 3.864 4.120 0.002 0.000 0.253 271 V C 2.411 178.567 176.094 0.105 0.000 1.069 271 V CA 1.806 64.168 62.300 0.103 0.000 1.082 271 V CB -0.973 30.901 31.823 0.084 0.000 0.680 271 V HN 0.418 nan 8.190 nan 0.000 0.469 272 K N 0.496 121.019 120.400 0.205 0.000 2.002 272 K HA -0.268 4.053 4.320 0.002 0.000 0.209 272 K C 2.316 179.054 176.600 0.228 0.000 1.048 272 K CA 2.017 58.491 56.287 0.311 0.000 0.930 272 K CB -0.229 32.471 32.500 0.334 0.000 0.714 272 K HN 0.520 nan 8.250 nan 0.000 0.438 273 E N 1.385 121.672 120.200 0.145 0.000 2.085 273 E HA -0.216 4.135 4.350 0.002 0.000 0.194 273 E C 1.839 178.445 176.600 0.010 0.000 0.994 273 E CA 1.738 58.186 56.400 0.081 0.000 0.801 273 E CB -0.054 29.680 29.700 0.058 0.000 0.743 273 E HN 0.277 nan 8.360 nan 0.000 0.453 274 K N -0.928 119.454 120.400 -0.030 0.000 2.025 274 K HA -0.063 4.258 4.320 0.002 0.000 0.207 274 K C 2.127 178.618 176.600 -0.182 0.000 1.049 274 K CA 1.406 57.599 56.287 -0.156 0.000 0.933 274 K CB -0.615 31.829 32.500 -0.093 0.000 0.714 274 K HN 0.238 nan 8.250 nan 0.000 0.438 275 G N -0.343 108.368 108.800 -0.148 0.000 2.450 275 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 275 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 275 G C 1.385 176.214 174.900 -0.119 0.000 1.130 275 G CA 1.385 46.246 45.100 -0.399 0.000 0.760 275 G HN 0.336 nan 8.290 nan 0.000 0.557 276 T N 0.584 115.198 114.554 0.101 0.000 2.812 276 T HA -0.060 4.291 4.350 0.002 0.000 0.264 276 T C 2.563 177.361 174.700 0.164 0.000 1.042 276 T CA 1.018 63.267 62.100 0.247 0.000 1.140 276 T CB -0.154 68.836 68.868 0.203 0.000 0.870 276 T HN 0.067 nan 8.240 nan 0.000 0.445 277 V N 0.413 120.329 119.914 0.003 0.000 2.407 277 V HA -0.184 3.937 4.120 0.002 0.000 0.248 277 V C 1.978 178.039 176.094 -0.055 0.000 1.055 277 V CA 1.531 63.788 62.300 -0.072 0.000 1.049 277 V CB -0.780 30.917 31.823 -0.209 0.000 0.662 277 V HN 0.591 nan 8.190 nan 0.000 0.455 278 Y N -1.368 118.933 120.300 0.001 0.000 2.145 278 Y HA -0.285 4.266 4.550 0.002 0.000 0.286 278 Y C 2.363 178.248 175.900 -0.026 0.000 1.145 278 Y CA 2.045 60.118 58.100 -0.045 0.000 1.148 278 Y CB -0.408 38.006 38.460 -0.077 0.000 0.981 278 Y HN 0.241 nan 8.280 nan 0.000 0.507 279 F N 1.380 121.420 119.950 0.150 0.000 2.091 279 F HA -0.301 4.226 4.527 0.000 0.000 0.299 279 F C 2.101 177.958 175.800 0.094 0.000 1.103 279 F CA 1.845 59.954 58.000 0.182 0.000 1.228 279 F CB -0.323 38.844 39.000 0.278 0.000 0.984 279 F HN -0.122 nan 8.300 nan 0.000 0.477 280 K N -0.741 119.768 120.400 0.183 0.000 2.209 280 K HA -0.085 4.236 4.320 0.002 0.000 0.204 280 K C 1.916 178.475 176.600 -0.068 0.000 1.048 280 K CA 1.074 57.400 56.287 0.065 0.000 0.940 280 K CB -0.655 31.902 32.500 0.095 0.000 0.729 280 K HN 0.421 nan 8.250 nan 0.000 0.451 281 G N -0.329 108.413 108.800 -0.098 0.000 3.337 281 G HA2 0.210 4.171 3.960 0.002 0.000 0.246 281 G HA3 0.210 4.171 3.960 0.002 0.000 0.246 281 G C 0.738 175.474 174.900 -0.274 0.000 1.131 281 G CA 0.165 45.185 45.100 -0.134 0.000 0.773 281 G HN 0.319 nan 8.290 nan 0.000 0.544 282 G N 0.749 109.240 108.800 -0.514 0.000 2.168 282 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 282 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 282 G C 0.651 174.967 174.900 -0.974 0.000 0.997 282 G CA 0.246 44.734 45.100 -1.020 0.000 0.708 282 G HN 0.359 nan 8.290 nan 0.000 0.520 283 K N 0.517 120.588 120.400 -0.548 0.000 3.001 283 K HA 0.336 4.657 4.320 0.002 0.000 0.257 283 K C 1.280 177.697 176.600 -0.305 0.000 1.290 283 K CA -0.571 55.511 56.287 -0.342 0.000 1.252 283 K CB -0.597 31.819 32.500 -0.140 0.000 1.656 283 K HN 0.593 nan 8.250 nan 0.000 0.351 284 Y N -0.475 119.773 120.300 -0.086 0.000 2.114 284 Y HA -0.325 4.225 4.550 0.001 0.000 0.282 284 Y C 2.248 178.088 175.900 -0.099 0.000 1.165 284 Y CA 0.684 58.754 58.100 -0.051 0.000 1.148 284 Y CB -0.497 37.940 38.460 -0.040 0.000 0.972 284 Y HN -0.032 nan 8.280 nan 0.000 0.504 285 V N 0.850 120.771 119.914 0.011 0.000 2.392 285 V HA -0.337 3.784 4.120 0.002 0.000 0.249 285 V C 2.256 178.251 176.094 -0.165 0.000 1.059 285 V CA 2.103 64.367 62.300 -0.061 0.000 1.051 285 V CB -0.657 31.117 31.823 -0.082 0.000 0.658 285 V HN 0.537 nan 8.190 nan 0.000 0.455 286 Q N 0.378 119.980 119.800 -0.330 0.000 2.172 286 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 286 Q C 2.277 177.996 176.000 -0.468 0.000 0.964 286 Q CA 1.680 57.134 55.803 -0.581 0.000 0.855 286 Q CB -0.793 27.170 28.738 -1.291 0.000 0.918 286 Q HN 0.596 nan 8.270 nan 0.000 0.444 287 A N 1.316 123.977 122.820 -0.265 0.000 1.930 287 A HA -0.051 4.270 4.320 0.002 0.000 0.217 287 A C 2.461 179.893 177.584 -0.252 0.000 1.175 287 A CA 1.236 53.169 52.037 -0.173 0.000 0.627 287 A CB -0.606 18.456 19.000 0.103 0.000 0.815 287 A HN 0.175 nan 8.150 nan 0.000 0.443 288 V N 0.222 120.069 119.914 -0.110 0.000 2.343 288 V HA -0.281 3.840 4.120 0.002 0.000 0.247 288 V C 2.394 178.432 176.094 -0.094 0.000 1.051 288 V CA 2.099 64.345 62.300 -0.090 0.000 1.036 288 V CB -0.738 31.005 31.823 -0.134 0.000 0.654 288 V HN 0.575 nan 8.190 nan 0.000 0.451 289 I N -0.399 120.096 120.570 -0.125 0.000 2.226 289 I HA -0.242 3.929 4.170 0.002 0.000 0.245 289 I C 2.710 178.737 176.117 -0.150 0.000 1.100 289 I CA 1.278 62.507 61.300 -0.118 0.000 1.374 289 I CB -0.397 37.533 38.000 -0.116 0.000 1.057 289 I HN 0.302 nan 8.210 nan 0.000 0.413 290 Q N -0.114 119.575 119.800 -0.184 0.000 2.079 290 Q HA -0.160 4.182 4.340 0.002 0.000 0.200 290 Q C 2.158 178.037 176.000 -0.201 0.000 0.974 290 Q CA 1.830 57.514 55.803 -0.197 0.000 0.840 290 Q CB -0.460 28.161 28.738 -0.195 0.000 0.898 290 Q HN 0.631 nan 8.270 nan 0.000 0.430 291 Y N -0.355 119.902 120.300 -0.073 0.000 2.395 291 Y HA -0.026 4.525 4.550 0.002 0.000 0.293 291 Y C 2.372 178.169 175.900 -0.171 0.000 1.123 291 Y CA 0.320 58.358 58.100 -0.102 0.000 1.227 291 Y CB -0.152 38.265 38.460 -0.072 0.000 1.012 291 Y HN 0.194 nan 8.280 nan 0.000 0.552 292 G N 0.577 109.356 108.800 -0.036 0.000 2.422 292 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 292 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 292 G C 1.505 176.232 174.900 -0.289 0.000 1.140 292 G CA 0.678 45.719 45.100 -0.100 0.000 0.775 292 G HN 0.315 nan 8.290 nan 0.000 0.545 293 K N 0.071 120.184 120.400 -0.479 0.000 2.063 293 K HA -0.013 4.309 4.320 0.002 0.000 0.208 293 K C 2.349 178.243 176.600 -1.176 0.000 1.048 293 K CA 1.054 56.707 56.287 -1.057 0.000 0.928 293 K CB -0.262 31.420 32.500 -1.364 0.000 0.713 293 K HN 0.344 nan 8.250 nan 0.000 0.442 294 I N 0.606 120.814 120.570 -0.604 0.000 2.163 294 I HA -0.293 3.879 4.170 0.002 0.000 0.243 294 I C 2.211 178.223 176.117 -0.174 0.000 1.085 294 I CA 1.180 62.340 61.300 -0.233 0.000 1.347 294 I CB -0.421 37.546 38.000 -0.054 0.000 1.044 294 I HN -0.056 nan 8.210 nan 0.000 0.408 295 V N -0.054 119.726 119.914 -0.224 0.000 2.343 295 V HA -0.289 3.833 4.120 0.002 0.000 0.247 295 V C 2.605 178.659 176.094 -0.067 0.000 1.051 295 V CA 2.196 64.384 62.300 -0.186 0.000 1.036 295 V CB -0.577 31.159 31.823 -0.145 0.000 0.654 295 V HN 0.463 nan 8.190 nan 0.000 0.451 296 S N -1.302 114.310 115.700 -0.146 0.000 2.399 296 S HA -0.184 4.287 4.470 0.002 0.000 0.231 296 S C 1.662 176.309 174.600 0.078 0.000 1.022 296 S CA 1.492 59.644 58.200 -0.081 0.000 0.983 296 S CB -0.279 62.789 63.200 -0.220 0.000 0.803 296 S HN 0.706 nan 8.310 nan 0.000 0.480 297 W N 0.741 122.029 121.300 -0.021 0.000 2.576 297 W HA 0.357 5.018 4.660 0.002 0.000 0.275 297 W C 1.552 178.052 176.519 -0.030 0.000 1.241 297 W CA 0.044 57.366 57.345 -0.038 0.000 1.328 297 W CB -0.767 28.644 29.460 -0.082 0.000 1.092 297 W HN 0.320 nan 8.180 nan 0.000 0.586 298 L N -0.551 120.788 121.223 0.193 0.000 2.766 298 L HA 0.195 4.536 4.340 0.002 0.000 0.242 298 L C 1.917 178.848 176.870 0.101 0.000 1.136 298 L CA 0.125 55.034 54.840 0.115 0.000 0.933 298 L CB -0.309 41.800 42.059 0.084 0.000 1.241 298 L HN -0.134 nan 8.230 nan 0.000 0.522 299 E N 1.246 121.511 120.200 0.109 0.000 2.110 299 E HA -0.172 4.180 4.350 0.002 0.000 0.193 299 E C 1.603 178.295 176.600 0.152 0.000 0.988 299 E CA 1.286 57.771 56.400 0.141 0.000 0.804 299 E CB 0.253 30.057 29.700 0.173 0.000 0.745 299 E HN 0.276 nan 8.360 nan 0.000 0.458 300 M N 1.200 120.890 119.600 0.151 0.000 2.404 300 M HA 0.228 4.710 4.480 0.002 0.000 0.271 300 M C -0.361 176.046 176.300 0.178 0.000 1.128 300 M CA 0.051 55.454 55.300 0.173 0.000 0.982 300 M CB 0.433 33.141 32.600 0.179 0.000 1.445 300 M HN -0.128 nan 8.290 nan 0.000 0.495 301 E N 2.185 122.451 120.200 0.110 0.000 2.413 301 E HA 0.226 4.577 4.350 0.002 0.000 0.263 301 E C -0.807 175.855 176.600 0.103 0.000 1.015 301 E CA 0.464 56.876 56.400 0.021 0.000 0.916 301 E CB 0.442 30.151 29.700 0.015 0.000 0.947 301 E HN 0.366 nan 8.360 nan 0.000 0.440 302 Y N -2.775 117.557 120.300 0.053 0.000 2.597 302 Y HA 0.541 5.093 4.550 0.002 0.000 0.340 302 Y C 0.455 176.376 175.900 0.036 0.000 1.097 302 Y CA -1.214 56.912 58.100 0.043 0.000 1.037 302 Y CB 0.923 39.407 38.460 0.039 0.000 1.305 302 Y HN 0.525 nan 8.280 nan 0.000 0.463 303 G N 1.510 110.468 108.800 0.263 0.000 2.326 303 G HA2 -0.173 3.789 3.960 0.002 0.000 0.286 303 G HA3 -0.173 3.789 3.960 0.002 0.000 0.286 303 G C -1.129 173.810 174.900 0.066 0.000 1.096 303 G CA 0.158 45.357 45.100 0.165 0.000 1.003 303 G HN 0.742 nan 8.290 nan 0.000 0.503 304 L N 0.211 121.470 121.223 0.060 0.000 2.319 304 L HA 0.713 5.055 4.340 0.002 0.000 0.267 304 L C 1.223 178.115 176.870 0.037 0.000 1.011 304 L CA -0.742 54.119 54.840 0.035 0.000 0.818 304 L CB 1.932 44.011 42.059 0.033 0.000 1.316 304 L HN 0.460 nan 8.230 nan 0.000 0.432 305 S N -0.854 114.863 115.700 0.027 0.000 2.572 305 S HA 0.002 4.473 4.470 0.002 0.000 0.279 305 S C 0.887 175.506 174.600 0.031 0.000 1.341 305 S CA -0.315 57.901 58.200 0.027 0.000 1.043 305 S CB 1.164 64.377 63.200 0.020 0.000 0.887 305 S HN 0.822 nan 8.310 nan 0.000 0.516 306 E N 1.988 122.206 120.200 0.030 0.000 2.114 306 E HA -0.292 4.060 4.350 0.002 0.000 0.199 306 E C 1.873 178.492 176.600 0.032 0.000 1.008 306 E CA 1.696 58.114 56.400 0.031 0.000 0.810 306 E CB -0.139 29.577 29.700 0.026 0.000 0.739 306 E HN 0.820 nan 8.360 nan 0.000 0.456 307 K N 0.283 120.700 120.400 0.029 0.000 2.026 307 K HA -0.193 4.129 4.320 0.002 0.000 0.208 307 K C 2.085 178.709 176.600 0.041 0.000 1.048 307 K CA 1.819 58.124 56.287 0.031 0.000 0.929 307 K CB 0.029 32.544 32.500 0.025 0.000 0.713 307 K HN 0.145 nan 8.250 nan 0.000 0.439 308 E N -0.192 120.031 120.200 0.038 0.000 2.031 308 E HA -0.193 4.158 4.350 0.002 0.000 0.193 308 E C 2.066 178.701 176.600 0.059 0.000 0.994 308 E CA 1.364 57.791 56.400 0.045 0.000 0.800 308 E CB -0.159 29.557 29.700 0.028 0.000 0.752 308 E HN 0.227 nan 8.360 nan 0.000 0.447 309 S N 0.621 116.352 115.700 0.052 0.000 2.387 309 S HA -0.269 4.203 4.470 0.002 0.000 0.230 309 S C 1.948 176.588 174.600 0.067 0.000 1.035 309 S CA 1.796 60.032 58.200 0.061 0.000 1.014 309 S CB -0.103 63.130 63.200 0.056 0.000 0.836 309 S HN 0.140 nan 8.310 nan 0.000 0.466 310 K N 0.252 120.686 120.400 0.058 0.000 2.031 310 K HA 0.070 4.391 4.320 0.002 0.000 0.205 310 K C 2.201 178.840 176.600 0.065 0.000 1.049 310 K CA 1.056 57.374 56.287 0.052 0.000 0.939 310 K CB -0.500 32.021 32.500 0.036 0.000 0.717 310 K HN 0.390 nan 8.250 nan 0.000 0.438 311 A N 0.340 123.211 122.820 0.086 0.000 2.070 311 A HA -0.123 4.198 4.320 0.002 0.000 0.220 311 A C 2.065 179.801 177.584 0.254 0.000 1.159 311 A CA 1.931 54.048 52.037 0.134 0.000 0.656 311 A CB -0.509 18.588 19.000 0.162 0.000 0.800 311 A HN 0.417 nan 8.150 nan 0.000 0.453 312 S N -0.819 114.998 115.700 0.195 0.000 2.388 312 S HA -0.117 4.354 4.470 0.002 0.000 0.223 312 S C 1.930 176.636 174.600 0.177 0.000 1.034 312 S CA 1.208 59.535 58.200 0.211 0.000 0.963 312 S CB -0.283 62.989 63.200 0.119 0.000 0.827 312 S HN 0.673 nan 8.310 nan 0.000 0.481 313 E N 0.212 120.481 120.200 0.116 0.000 2.268 313 E HA -0.065 4.286 4.350 0.002 0.000 0.195 313 E C 1.905 178.544 176.600 0.066 0.000 0.995 313 E CA 0.828 57.282 56.400 0.090 0.000 0.836 313 E CB -0.215 29.529 29.700 0.075 0.000 0.763 313 E HN 0.516 nan 8.360 nan 0.000 0.491 314 S N -0.656 115.075 115.700 0.050 0.000 2.357 314 S HA -0.100 4.372 4.470 0.002 0.000 0.221 314 S C 1.533 176.082 174.600 -0.086 0.000 1.031 314 S CA 0.829 59.001 58.200 -0.047 0.000 0.982 314 S CB -0.281 62.848 63.200 -0.119 0.000 0.853 314 S HN 0.351 nan 8.310 nan 0.000 0.458 315 F N 1.149 121.086 119.950 -0.023 0.000 2.075 315 F HA -0.049 4.480 4.527 0.003 0.000 0.297 315 F C 2.179 177.917 175.800 -0.103 0.000 1.113 315 F CA 0.989 58.966 58.000 -0.039 0.000 1.218 315 F CB -0.553 38.445 39.000 -0.003 0.000 0.984 315 F HN 0.230 nan 8.300 nan 0.000 0.472 316 L N -0.022 121.256 121.223 0.092 0.000 2.021 316 L HA -0.237 4.104 4.340 0.002 0.000 0.215 316 L C 2.217 178.961 176.870 -0.211 0.000 1.074 316 L CA 1.572 56.329 54.840 -0.137 0.000 0.760 316 L CB -1.177 40.851 42.059 -0.052 0.000 0.889 316 L HN 0.190 nan 8.230 nan 0.000 0.433 317 L N -0.531 120.678 121.223 -0.023 0.000 2.005 317 L HA -0.072 4.270 4.340 0.002 0.000 0.207 317 L C 2.507 179.369 176.870 -0.013 0.000 1.072 317 L CA 2.130 57.002 54.840 0.054 0.000 0.744 317 L CB -1.106 40.981 42.059 0.046 0.000 0.895 317 L HN 0.245 nan 8.230 nan 0.000 0.433 318 A N -0.446 122.327 122.820 -0.079 0.000 1.940 318 A HA -0.151 4.170 4.320 0.002 0.000 0.219 318 A C 2.439 179.893 177.584 -0.218 0.000 1.176 318 A CA 1.963 53.917 52.037 -0.138 0.000 0.631 318 A CB -1.194 17.713 19.000 -0.155 0.000 0.814 318 A HN 0.610 nan 8.150 nan 0.000 0.446 319 A N -1.024 121.664 122.820 -0.220 0.000 1.877 319 A HA -0.021 4.300 4.320 0.002 0.000 0.216 319 A C 2.066 179.525 177.584 -0.208 0.000 1.186 319 A CA 1.385 53.246 52.037 -0.294 0.000 0.620 319 A CB -0.802 18.034 19.000 -0.274 0.000 0.822 319 A HN 0.535 nan 8.150 nan 0.000 0.443 320 F N 0.046 119.953 119.950 -0.072 0.000 2.134 320 F HA -0.156 4.372 4.527 0.002 0.000 0.299 320 F C 2.180 177.935 175.800 -0.074 0.000 1.097 320 F CA 0.886 58.861 58.000 -0.041 0.000 1.264 320 F CB -0.219 38.776 39.000 -0.009 0.000 1.001 320 F HN 0.116 nan 8.300 nan 0.000 0.479 321 L N -0.375 120.898 121.223 0.083 0.000 2.141 321 L HA -0.206 4.135 4.340 0.002 0.000 0.209 321 L C 2.017 178.810 176.870 -0.128 0.000 1.094 321 L CA 0.806 55.637 54.840 -0.015 0.000 0.763 321 L CB -0.655 41.378 42.059 -0.042 0.000 0.908 321 L HN 0.191 nan 8.230 nan 0.000 0.437 322 N N 0.217 118.746 118.700 -0.285 0.000 2.216 322 N HA -0.068 4.674 4.740 0.002 0.000 0.183 322 N C 1.975 177.306 175.510 -0.299 0.000 1.017 322 N CA 0.970 53.718 53.050 -0.505 0.000 0.861 322 N CB -0.019 37.748 38.487 -1.200 0.000 0.986 322 N HN 0.291 nan 8.380 nan 0.000 0.428 323 L N 0.679 121.807 121.223 -0.159 0.000 2.093 323 L HA -0.086 4.256 4.340 0.002 0.000 0.208 323 L C 2.424 179.283 176.870 -0.019 0.000 1.085 323 L CA 0.917 55.722 54.840 -0.058 0.000 0.755 323 L CB -0.444 41.666 42.059 0.084 0.000 0.904 323 L HN 0.079 nan 8.230 nan 0.000 0.435 324 A N -0.320 122.540 122.820 0.066 0.000 1.883 324 A HA -0.267 4.054 4.320 0.002 0.000 0.217 324 A C 2.323 179.958 177.584 0.086 0.000 1.186 324 A CA 1.791 53.898 52.037 0.117 0.000 0.624 324 A CB -0.460 18.582 19.000 0.070 0.000 0.822 324 A HN 0.253 nan 8.150 nan 0.000 0.444 325 M N -0.360 119.246 119.600 0.009 0.000 2.065 325 M HA -0.175 4.307 4.480 0.002 0.000 0.259 325 M C 2.455 178.827 176.300 0.120 0.000 1.069 325 M CA 1.454 56.782 55.300 0.046 0.000 1.110 325 M CB -1.876 30.659 32.600 -0.108 0.000 1.328 325 M HN 0.597 nan 8.290 nan 0.000 0.405 326 C N -0.854 118.506 119.300 0.100 0.000 2.398 326 C HA -0.232 4.229 4.460 0.002 0.000 0.276 326 C C 2.646 177.591 174.990 -0.074 0.000 1.222 326 C CA 0.725 59.774 59.018 0.050 0.000 1.746 326 C CB -1.591 26.139 27.740 -0.017 0.000 2.039 326 C HN 0.503 nan 8.230 nan 0.000 0.470 327 Y N 0.310 120.627 120.300 0.028 0.000 2.293 327 Y HA -0.092 4.459 4.550 0.002 0.000 0.291 327 Y C 2.459 178.326 175.900 -0.054 0.000 1.137 327 Y CA 0.551 58.637 58.100 -0.023 0.000 1.202 327 Y CB -0.230 38.232 38.460 0.003 0.000 0.990 327 Y HN 0.292 nan 8.280 nan 0.000 0.537 328 L N -0.387 120.929 121.223 0.155 0.000 2.156 328 L HA -0.184 4.157 4.340 0.002 0.000 0.208 328 L C 2.271 179.166 176.870 0.040 0.000 1.095 328 L CA 0.886 55.822 54.840 0.159 0.000 0.770 328 L CB -0.266 41.888 42.059 0.159 0.000 0.914 328 L HN 0.091 nan 8.230 nan 0.000 0.439 329 K N 0.315 120.653 120.400 -0.103 0.000 2.062 329 K HA -0.023 4.299 4.320 0.002 0.000 0.205 329 K C 1.895 178.336 176.600 -0.265 0.000 1.051 329 K CA 1.166 57.252 56.287 -0.335 0.000 0.941 329 K CB -0.300 31.598 32.500 -1.002 0.000 0.719 329 K HN 0.297 nan 8.250 nan 0.000 0.440 330 L N 0.631 121.747 121.223 -0.179 0.000 2.610 330 L HA 0.079 4.421 4.340 0.002 0.000 0.232 330 L C 0.071 176.862 176.870 -0.133 0.000 1.149 330 L CA 0.161 54.955 54.840 -0.076 0.000 0.872 330 L CB -0.249 41.835 42.059 0.041 0.000 0.992 330 L HN 0.191 nan 8.230 nan 0.000 0.447 331 R N -0.142 120.225 120.500 -0.222 0.000 3.651 331 R HA -0.192 4.149 4.340 0.002 0.000 0.292 331 R C -0.175 175.630 176.300 -0.825 0.000 1.161 331 R CA 0.542 56.306 56.100 -0.559 0.000 0.787 331 R CB -2.129 27.981 30.300 -0.316 0.000 1.249 331 R HN 0.393 nan 8.270 nan 0.000 0.476 332 E N 0.162 120.059 120.200 -0.505 0.000 2.490 332 E HA 0.121 4.472 4.350 0.002 0.000 0.232 332 E C 0.153 176.567 176.600 -0.311 0.000 1.091 332 E CA -0.360 55.808 56.400 -0.388 0.000 1.050 332 E CB 0.192 29.759 29.700 -0.223 0.000 1.342 332 E HN 0.301 nan 8.360 nan 0.000 0.454 333 Y N -0.072 120.189 120.300 -0.065 0.000 2.151 333 Y HA -0.281 4.270 4.550 0.002 0.000 0.284 333 Y C 2.442 178.278 175.900 -0.106 0.000 1.166 333 Y CA 1.032 59.090 58.100 -0.070 0.000 1.163 333 Y CB -0.212 38.208 38.460 -0.066 0.000 0.974 333 Y HN 0.283 nan 8.280 nan 0.000 0.511 334 T N 0.027 114.584 114.554 0.005 0.000 2.881 334 T HA -0.134 4.218 4.350 0.002 0.000 0.270 334 T C 1.752 176.366 174.700 -0.142 0.000 1.068 334 T CA 1.084 63.147 62.100 -0.061 0.000 1.131 334 T CB -0.089 68.734 68.868 -0.075 0.000 0.871 334 T HN 0.191 nan 8.240 nan 0.000 0.479 335 K N 1.249 121.482 120.400 -0.278 0.000 2.076 335 K HA 0.220 4.541 4.320 0.002 0.000 0.204 335 K C 2.660 179.110 176.600 -0.249 0.000 1.051 335 K CA 1.017 56.995 56.287 -0.515 0.000 0.949 335 K CB -0.719 30.947 32.500 -1.390 0.000 0.726 335 K HN 0.342 nan 8.250 nan 0.000 0.443 336 A N 1.452 124.230 122.820 -0.071 0.000 1.849 336 A HA -0.171 4.150 4.320 0.002 0.000 0.217 336 A C 2.478 180.087 177.584 0.042 0.000 1.202 336 A CA 2.235 54.343 52.037 0.118 0.000 0.629 336 A CB -1.025 18.071 19.000 0.161 0.000 0.834 336 A HN 0.040 nan 8.150 nan 0.000 0.447 337 V N 0.251 120.164 119.914 -0.001 0.000 2.317 337 V HA -0.346 3.775 4.120 0.002 0.000 0.251 337 V C 2.396 178.454 176.094 -0.060 0.000 1.065 337 V CA 2.517 64.794 62.300 -0.038 0.000 1.049 337 V CB -1.115 30.678 31.823 -0.050 0.000 0.651 337 V HN 0.659 nan 8.190 nan 0.000 0.450 338 E N -1.041 119.116 120.200 -0.072 0.000 2.160 338 E HA -0.234 4.117 4.350 0.002 0.000 0.195 338 E C 2.213 178.736 176.600 -0.129 0.000 0.991 338 E CA 1.672 58.015 56.400 -0.095 0.000 0.810 338 E CB -0.295 29.349 29.700 -0.093 0.000 0.742 338 E HN 0.629 nan 8.360 nan 0.000 0.466 339 C N -0.130 119.135 119.300 -0.058 0.000 2.450 339 C HA -0.077 4.385 4.460 0.002 0.000 0.279 339 C C 2.806 177.723 174.990 -0.122 0.000 1.335 339 C CA 0.000 58.981 59.018 -0.063 0.000 1.749 339 C CB -0.658 27.181 27.740 0.165 0.000 1.963 339 C HN 0.614 nan 8.230 nan 0.000 0.501 340 C N 0.479 119.737 119.300 -0.069 0.000 2.446 340 C HA -0.085 4.376 4.460 0.002 0.000 0.277 340 C C 2.297 177.218 174.990 -0.114 0.000 1.275 340 C CA 1.044 60.020 59.018 -0.068 0.000 1.727 340 C CB -1.239 26.468 27.740 -0.056 0.000 2.010 340 C HN 0.580 nan 8.230 nan 0.000 0.486 341 D N 0.946 121.266 120.400 -0.134 0.000 2.149 341 D HA -0.106 4.535 4.640 0.002 0.000 0.198 341 D C 2.238 178.420 176.300 -0.197 0.000 0.990 341 D CA 1.098 55.015 54.000 -0.138 0.000 0.839 341 D CB -0.300 40.426 40.800 -0.123 0.000 0.948 341 D HN 0.414 nan 8.370 nan 0.000 0.460 342 K N 0.851 121.036 120.400 -0.360 0.000 1.965 342 K HA -0.017 4.304 4.320 0.002 0.000 0.214 342 K C 2.184 178.592 176.600 -0.321 0.000 1.046 342 K CA 1.077 57.017 56.287 -0.578 0.000 0.944 342 K CB -0.968 30.562 32.500 -1.616 0.000 0.726 342 K HN 0.070 nan 8.250 nan 0.000 0.441 343 A N 1.897 124.575 122.820 -0.236 0.000 1.929 343 A HA -0.213 4.108 4.320 0.002 0.000 0.221 343 A C 2.316 179.911 177.584 0.018 0.000 1.211 343 A CA 2.023 54.088 52.037 0.047 0.000 0.657 343 A CB -1.034 18.009 19.000 0.072 0.000 0.827 343 A HN 0.303 nan 8.150 nan 0.000 0.462 344 L N -0.931 120.273 121.223 -0.031 0.000 2.465 344 L HA -0.029 4.312 4.340 0.002 0.000 0.224 344 L C 2.461 179.322 176.870 -0.016 0.000 1.145 344 L CA 0.552 55.379 54.840 -0.022 0.000 0.834 344 L CB -0.530 41.506 42.059 -0.038 0.000 0.944 344 L HN 0.503 nan 8.230 nan 0.000 0.451 345 G N -0.471 108.314 108.800 -0.024 0.000 2.712 345 G HA2 0.032 3.993 3.960 0.002 0.000 0.212 345 G HA3 0.032 3.993 3.960 0.002 0.000 0.212 345 G C 1.476 176.391 174.900 0.025 0.000 1.142 345 G CA 0.048 45.142 45.100 -0.009 0.000 0.789 345 G HN 0.260 nan 8.290 nan 0.000 0.535 346 L N -0.934 120.317 121.223 0.046 0.000 2.537 346 L HA 0.322 4.664 4.340 0.002 0.000 0.224 346 L C 0.001 176.900 176.870 0.047 0.000 1.065 346 L CA 0.229 55.110 54.840 0.070 0.000 0.860 346 L CB 0.695 42.826 42.059 0.120 0.000 1.086 346 L HN 0.027 nan 8.230 nan 0.000 0.482 347 D N -1.220 119.200 120.400 0.035 0.000 2.337 347 D HA 0.136 4.777 4.640 0.002 0.000 0.238 347 D C 0.451 176.757 176.300 0.009 0.000 1.331 347 D CA -0.066 53.946 54.000 0.021 0.000 0.967 347 D CB 1.161 41.975 40.800 0.023 0.000 1.382 347 D HN -0.223 nan 8.370 nan 0.000 0.549 348 S N 1.160 116.863 115.700 0.004 0.000 2.447 348 S HA -0.036 4.435 4.470 0.002 0.000 0.233 348 S C 1.650 176.247 174.600 -0.004 0.000 1.006 348 S CA 0.939 59.138 58.200 -0.003 0.000 0.957 348 S CB 0.194 63.392 63.200 -0.003 0.000 0.773 348 S HN 0.577 nan 8.310 nan 0.000 0.507 349 A N 1.414 124.234 122.820 -0.000 0.000 2.415 349 A HA 0.207 4.528 4.320 0.002 0.000 0.248 349 A C 0.580 178.163 177.584 -0.002 0.000 1.299 349 A CA -0.397 51.640 52.037 -0.001 0.000 0.899 349 A CB -0.240 18.760 19.000 0.001 0.000 0.997 349 A HN 0.304 nan 8.150 nan 0.000 0.506 350 N N 1.231 119.930 118.700 -0.002 0.000 2.416 350 N HA -0.031 4.710 4.740 0.002 0.000 0.265 350 N C 0.856 176.365 175.510 -0.001 0.000 1.195 350 N CA 0.232 53.281 53.050 -0.001 0.000 0.943 350 N CB 0.575 39.063 38.487 0.003 0.000 1.115 350 N HN 0.589 nan 8.380 nan 0.000 0.481 351 E N 3.784 123.983 120.200 -0.001 0.000 2.038 351 E HA -0.217 4.134 4.350 0.002 0.000 0.195 351 E C 1.040 177.657 176.600 0.027 0.000 1.000 351 E CA 1.393 57.796 56.400 0.005 0.000 0.803 351 E CB 0.278 29.971 29.700 -0.012 0.000 0.750 351 E HN 0.558 nan 8.360 nan 0.000 0.448 352 K N -0.547 119.865 120.400 0.020 0.000 2.063 352 K HA -0.131 4.191 4.320 0.002 0.000 0.208 352 K C 2.179 178.808 176.600 0.050 0.000 1.048 352 K CA 1.147 57.463 56.287 0.048 0.000 0.928 352 K CB -0.311 32.199 32.500 0.016 0.000 0.713 352 K HN 0.216 nan 8.250 nan 0.000 0.442 353 G N 1.324 110.133 108.800 0.015 0.000 2.408 353 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 353 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 353 G C 1.483 176.359 174.900 -0.040 0.000 1.150 353 G CA 0.429 45.524 45.100 -0.008 0.000 0.776 353 G HN 0.083 nan 8.290 nan 0.000 0.542 354 L N -1.251 119.949 121.223 -0.037 0.000 2.109 354 L HA 0.007 4.348 4.340 0.002 0.000 0.207 354 L C 2.559 179.322 176.870 -0.178 0.000 1.086 354 L CA 0.898 55.680 54.840 -0.096 0.000 0.760 354 L CB -0.447 41.575 42.059 -0.062 0.000 0.910 354 L HN 0.227 nan 8.230 nan 0.000 0.437 355 Y N 1.238 121.411 120.300 -0.211 0.000 2.133 355 Y HA -0.175 4.377 4.550 0.004 0.000 0.287 355 Y C 2.799 178.573 175.900 -0.209 0.000 1.134 355 Y CA 1.456 59.408 58.100 -0.247 0.000 1.133 355 Y CB -0.157 38.260 38.460 -0.072 0.000 0.987 355 Y HN -0.059 nan 8.280 nan 0.000 0.502 356 R N -0.273 120.191 120.500 -0.060 0.000 2.152 356 R HA -0.157 4.185 4.340 0.002 0.000 0.232 356 R C 2.431 178.637 176.300 -0.157 0.000 1.117 356 R CA 1.362 57.407 56.100 -0.092 0.000 0.981 356 R CB -0.317 29.995 30.300 0.020 0.000 0.870 356 R HN 0.295 nan 8.270 nan 0.000 0.451 357 R N 0.279 120.672 120.500 -0.179 0.000 2.115 357 R HA -0.089 4.253 4.340 0.002 0.000 0.230 357 R C 2.109 178.257 176.300 -0.253 0.000 1.111 357 R CA 1.470 57.465 56.100 -0.176 0.000 0.976 357 R CB -0.198 30.008 30.300 -0.158 0.000 0.870 357 R HN 0.319 nan 8.270 nan 0.000 0.445 358 G N 0.051 108.574 108.800 -0.462 0.000 2.408 358 G HA2 -0.172 3.789 3.960 0.002 0.000 0.215 358 G HA3 -0.172 3.789 3.960 0.002 0.000 0.215 358 G C 1.025 175.814 174.900 -0.184 0.000 1.156 358 G CA 0.138 44.914 45.100 -0.541 0.000 0.793 358 G HN 0.343 nan 8.290 nan 0.000 0.535 359 E N 0.710 120.746 120.200 -0.273 0.000 2.058 359 E HA -0.122 4.230 4.350 0.002 0.000 0.194 359 E C 2.929 179.421 176.600 -0.179 0.000 0.997 359 E CA 0.963 57.264 56.400 -0.165 0.000 0.801 359 E CB -0.177 29.408 29.700 -0.191 0.000 0.746 359 E HN 0.394 nan 8.360 nan 0.000 0.450 360 A N 1.323 124.044 122.820 -0.165 0.000 1.873 360 A HA -0.225 4.096 4.320 0.002 0.000 0.215 360 A C 2.067 179.512 177.584 -0.231 0.000 1.186 360 A CA 1.320 53.254 52.037 -0.172 0.000 0.616 360 A CB -0.419 18.570 19.000 -0.018 0.000 0.823 360 A HN 0.173 nan 8.150 nan 0.000 0.442 361 Q N -1.180 118.518 119.800 -0.169 0.000 2.167 361 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 361 Q C 2.028 177.898 176.000 -0.216 0.000 0.970 361 Q CA 1.177 56.878 55.803 -0.170 0.000 0.855 361 Q CB -0.265 28.398 28.738 -0.125 0.000 0.911 361 Q HN 0.571 nan 8.270 nan 0.000 0.438 362 L N 0.637 121.770 121.223 -0.150 0.000 2.046 362 L HA -0.139 4.202 4.340 0.002 0.000 0.208 362 L C 1.842 178.560 176.870 -0.254 0.000 1.077 362 L CA 1.609 56.372 54.840 -0.127 0.000 0.747 362 L CB -0.418 41.643 42.059 0.003 0.000 0.896 362 L HN 0.173 nan 8.230 nan 0.000 0.432 363 L N -1.374 119.629 121.223 -0.366 0.000 2.275 363 L HA -0.113 4.228 4.340 0.002 0.000 0.215 363 L C 2.154 178.764 176.870 -0.434 0.000 1.119 363 L CA 0.875 55.403 54.840 -0.520 0.000 0.790 363 L CB -0.255 41.111 42.059 -1.154 0.000 0.919 363 L HN 0.316 nan 8.230 nan 0.000 0.443 364 M N -1.033 118.344 119.600 -0.371 0.000 2.495 364 M HA 0.069 4.551 4.480 0.002 0.000 0.237 364 M C 0.150 176.231 176.300 -0.366 0.000 1.131 364 M CA 0.349 55.503 55.300 -0.244 0.000 1.032 364 M CB 0.121 32.627 32.600 -0.156 0.000 1.513 364 M HN 0.228 nan 8.290 nan 0.000 0.488 365 N N 0.141 118.488 118.700 -0.588 0.000 2.901 365 N HA -0.139 4.603 4.740 0.002 0.000 0.248 365 N C -0.787 173.894 175.510 -1.381 0.000 1.044 365 N CA 0.435 52.735 53.050 -1.249 0.000 0.847 365 N CB -0.823 37.117 38.487 -0.911 0.000 1.127 365 N HN 0.449 nan 8.380 nan 0.000 0.562 366 E N 0.486 120.255 120.200 -0.718 0.000 2.261 366 E HA 0.028 4.379 4.350 0.002 0.000 0.308 366 E C 0.366 176.786 176.600 -0.301 0.000 1.400 366 E CA -0.126 56.027 56.400 -0.412 0.000 1.542 366 E CB -0.392 29.174 29.700 -0.223 0.000 1.369 366 E HN 0.452 nan 8.360 nan 0.000 0.493 367 F N 1.024 120.928 119.950 -0.076 0.000 2.087 367 F HA -0.301 4.227 4.527 0.002 0.000 0.299 367 F C 2.509 178.306 175.800 -0.004 0.000 1.100 367 F CA 1.348 59.323 58.000 -0.042 0.000 1.226 367 F CB -0.294 38.673 39.000 -0.055 0.000 0.983 367 F HN 0.260 nan 8.300 nan 0.000 0.479 368 E N 0.430 120.733 120.200 0.172 0.000 2.051 368 E HA -0.167 4.184 4.350 0.002 0.000 0.192 368 E C 2.354 178.998 176.600 0.073 0.000 0.991 368 E CA 1.539 58.004 56.400 0.109 0.000 0.799 368 E CB -0.611 29.135 29.700 0.077 0.000 0.748 368 E HN 0.154 nan 8.360 nan 0.000 0.449 369 S N -0.615 115.102 115.700 0.028 0.000 2.353 369 S HA -0.196 4.276 4.470 0.002 0.000 0.222 369 S C 2.039 176.654 174.600 0.024 0.000 1.035 369 S CA 1.752 59.953 58.200 0.002 0.000 1.025 369 S CB -0.702 62.472 63.200 -0.042 0.000 0.902 369 S HN 0.449 nan 8.310 nan 0.000 0.440 370 A N 1.453 124.300 122.820 0.044 0.000 1.892 370 A HA -0.223 4.098 4.320 0.002 0.000 0.218 370 A C 2.100 179.867 177.584 0.305 0.000 1.188 370 A CA 2.297 54.414 52.037 0.134 0.000 0.631 370 A CB -0.897 18.228 19.000 0.209 0.000 0.822 370 A HN 0.675 nan 8.150 nan 0.000 0.447 371 K N -0.712 119.856 120.400 0.280 0.000 2.074 371 K HA -0.150 4.171 4.320 0.002 0.000 0.209 371 K C 2.033 178.774 176.600 0.236 0.000 1.048 371 K CA 1.670 58.136 56.287 0.298 0.000 0.926 371 K CB -0.704 31.893 32.500 0.162 0.000 0.713 371 K HN 0.385 nan 8.250 nan 0.000 0.444 372 G N 1.226 110.101 108.800 0.125 0.000 2.505 372 G HA2 -0.319 3.643 3.960 0.002 0.000 0.220 372 G HA3 -0.319 3.643 3.960 0.002 0.000 0.220 372 G C 1.035 175.956 174.900 0.036 0.000 1.145 372 G CA 1.408 46.547 45.100 0.065 0.000 0.761 372 G HN 0.397 nan 8.290 nan 0.000 0.571 373 D N 0.823 121.210 120.400 -0.022 0.000 2.077 373 D HA -0.099 4.542 4.640 0.002 0.000 0.193 373 D C 2.294 178.493 176.300 -0.168 0.000 0.989 373 D CA 0.935 54.819 54.000 -0.193 0.000 0.831 373 D CB -0.619 39.894 40.800 -0.478 0.000 0.979 373 D HN 0.384 nan 8.370 nan 0.000 0.449 374 F N 1.616 121.591 119.950 0.041 0.000 2.250 374 F HA -0.110 4.418 4.527 0.001 0.000 0.301 374 F C 2.421 178.260 175.800 0.065 0.000 1.077 374 F CA 0.605 58.655 58.000 0.083 0.000 1.348 374 F CB -0.424 38.632 39.000 0.093 0.000 1.040 374 F HN -0.137 nan 8.300 nan 0.000 0.509 375 E N 0.933 121.260 120.200 0.211 0.000 2.038 375 E HA -0.200 4.151 4.350 0.002 0.000 0.195 375 E C 2.073 178.725 176.600 0.085 0.000 1.000 375 E CA 1.209 57.686 56.400 0.128 0.000 0.803 375 E CB -0.519 29.236 29.700 0.091 0.000 0.750 375 E HN 0.350 nan 8.360 nan 0.000 0.448 376 K N 0.356 120.788 120.400 0.054 0.000 2.360 376 K HA -0.056 4.265 4.320 0.002 0.000 0.201 376 K C 1.964 178.583 176.600 0.031 0.000 1.046 376 K CA 0.297 56.600 56.287 0.027 0.000 0.945 376 K CB 0.157 32.656 32.500 -0.000 0.000 0.750 376 K HN -0.067 nan 8.250 nan 0.000 0.464 377 V N 0.798 120.746 119.914 0.056 0.000 2.346 377 V HA -0.184 3.938 4.120 0.002 0.000 0.244 377 V C 1.949 178.083 176.094 0.067 0.000 1.037 377 V CA 1.382 63.723 62.300 0.068 0.000 1.029 377 V CB -0.237 31.670 31.823 0.140 0.000 0.663 377 V HN 0.271 nan 8.190 nan 0.000 0.454 378 L N -0.245 121.031 121.223 0.089 0.000 2.275 378 L HA -0.119 4.222 4.340 0.002 0.000 0.215 378 L C 2.459 179.355 176.870 0.042 0.000 1.119 378 L CA 1.231 56.111 54.840 0.066 0.000 0.790 378 L CB -0.503 41.603 42.059 0.079 0.000 0.919 378 L HN 0.406 nan 8.230 nan 0.000 0.443 379 E N -0.478 119.746 120.200 0.040 0.000 2.152 379 E HA -0.136 4.215 4.350 0.002 0.000 0.192 379 E C 2.037 178.648 176.600 0.019 0.000 0.983 379 E CA 0.923 57.338 56.400 0.026 0.000 0.818 379 E CB 0.132 29.846 29.700 0.024 0.000 0.758 379 E HN 0.280 nan 8.360 nan 0.000 0.467 380 V N 0.731 120.656 119.914 0.019 0.000 3.541 380 V HA -0.010 4.111 4.120 0.002 0.000 0.267 380 V C 0.473 176.572 176.094 0.008 0.000 1.213 380 V CA 0.585 62.892 62.300 0.011 0.000 1.149 380 V CB -0.519 31.309 31.823 0.008 0.000 0.822 380 V HN 0.263 nan 8.190 nan 0.000 0.462 381 N N -0.510 118.198 118.700 0.014 0.000 3.354 381 N HA 0.116 4.857 4.740 0.002 0.000 0.196 381 N C -2.675 172.844 175.510 0.015 0.000 1.486 381 N CA -0.602 52.452 53.050 0.008 0.000 0.768 381 N CB 1.640 40.125 38.487 -0.003 0.000 1.625 381 N HN -0.103 nan 8.380 nan 0.000 0.636 382 P HA -0.132 nan 4.420 nan 0.000 0.221 382 P C 0.283 177.592 177.300 0.016 0.000 1.145 382 P CA 1.285 64.397 63.100 0.019 0.000 0.795 382 P CB 0.192 31.900 31.700 0.013 0.000 0.775 383 Q N -1.107 118.698 119.800 0.008 0.000 2.212 383 Q HA 0.079 4.420 4.340 0.002 0.000 0.213 383 Q C 0.082 176.082 176.000 -0.001 0.000 0.874 383 Q CA -0.322 55.483 55.803 0.004 0.000 0.965 383 Q CB -0.667 28.070 28.738 -0.001 0.000 1.074 383 Q HN 0.329 nan 8.270 nan 0.000 0.473 384 N N 1.273 119.975 118.700 0.003 0.000 2.416 384 N HA -0.052 4.689 4.740 0.002 0.000 0.265 384 N C 0.967 176.475 175.510 -0.002 0.000 1.195 384 N CA -0.251 52.791 53.050 -0.013 0.000 0.943 384 N CB 0.510 38.996 38.487 -0.002 0.000 1.115 384 N HN -0.047 nan 8.380 nan 0.000 0.481 385 K N 3.149 123.536 120.400 -0.020 0.000 1.969 385 K HA -0.194 4.127 4.320 0.002 0.000 0.223 385 K C 1.629 178.242 176.600 0.022 0.000 1.048 385 K CA 1.739 58.024 56.287 -0.002 0.000 0.983 385 K CB -0.865 31.628 32.500 -0.012 0.000 0.738 385 K HN 0.731 nan 8.250 nan 0.000 0.446 386 A N 1.059 123.885 122.820 0.009 0.000 2.131 386 A HA -0.094 4.228 4.320 0.002 0.000 0.220 386 A C 2.237 179.934 177.584 0.189 0.000 1.158 386 A CA 2.016 54.106 52.037 0.088 0.000 0.665 386 A CB -0.549 18.516 19.000 0.109 0.000 0.795 386 A HN 0.450 nan 8.150 nan 0.000 0.460 387 A N 0.649 123.572 122.820 0.173 0.000 1.837 387 A HA -0.252 4.069 4.320 0.002 0.000 0.216 387 A C 2.206 179.898 177.584 0.180 0.000 1.210 387 A CA 1.825 54.049 52.037 0.312 0.000 0.632 387 A CB -0.735 18.397 19.000 0.220 0.000 0.843 387 A HN 0.570 nan 8.150 nan 0.000 0.448 388 R N -0.918 119.649 120.500 0.111 0.000 2.112 388 R HA -0.222 4.119 4.340 0.002 0.000 0.242 388 R C 2.142 178.473 176.300 0.052 0.000 1.137 388 R CA 1.672 57.812 56.100 0.067 0.000 0.944 388 R CB -1.045 29.285 30.300 0.050 0.000 0.857 388 R HN 0.554 nan 8.270 nan 0.000 0.435 389 L N 1.625 122.893 121.223 0.074 0.000 2.089 389 L HA -0.242 4.099 4.340 0.002 0.000 0.213 389 L C 2.060 178.938 176.870 0.014 0.000 1.079 389 L CA 1.872 56.773 54.840 0.102 0.000 0.758 389 L CB -0.604 41.506 42.059 0.085 0.000 0.891 389 L HN 0.156 nan 8.230 nan 0.000 0.433 390 Q N 0.072 119.794 119.800 -0.129 0.000 2.046 390 Q HA -0.116 4.226 4.340 0.002 0.000 0.200 390 Q C 2.410 178.153 176.000 -0.429 0.000 0.975 390 Q CA 2.175 57.749 55.803 -0.382 0.000 0.836 390 Q CB -0.517 27.725 28.738 -0.826 0.000 0.896 390 Q HN 0.678 nan 8.270 nan 0.000 0.428 391 I N 0.739 121.056 120.570 -0.421 0.000 2.185 391 I HA -0.299 3.872 4.170 0.002 0.000 0.246 391 I C 2.241 178.355 176.117 -0.005 0.000 1.088 391 I CA 1.208 62.382 61.300 -0.209 0.000 1.347 391 I CB -0.551 37.414 38.000 -0.059 0.000 1.041 391 I HN 0.057 nan 8.210 nan 0.000 0.415 392 F N 2.300 122.163 119.950 -0.144 0.000 2.011 392 F HA -0.283 4.244 4.527 0.001 0.000 0.296 392 F C 2.565 178.299 175.800 -0.109 0.000 1.144 392 F CA 1.851 59.791 58.000 -0.099 0.000 1.185 392 F CB -0.793 38.160 39.000 -0.079 0.000 0.961 392 F HN -0.034 nan 8.300 nan 0.000 0.485 393 M N 0.102 119.626 119.600 -0.127 0.000 2.108 393 M HA -0.312 4.169 4.480 0.002 0.000 0.257 393 M C 2.508 178.732 176.300 -0.126 0.000 1.071 393 M CA 1.756 56.904 55.300 -0.252 0.000 1.093 393 M CB -2.205 30.248 32.600 -0.245 0.000 1.345 393 M HN 0.330 nan 8.290 nan 0.000 0.403 394 C N 0.379 119.628 119.300 -0.086 0.000 2.393 394 C HA -0.220 4.242 4.460 0.002 0.000 0.276 394 C C 2.820 177.774 174.990 -0.059 0.000 1.215 394 C CA 1.097 60.114 59.018 -0.002 0.000 1.743 394 C CB -1.115 26.638 27.740 0.021 0.000 2.044 394 C HN 0.590 nan 8.230 nan 0.000 0.464 395 Q N 0.417 120.204 119.800 -0.020 0.000 1.948 395 Q HA -0.257 4.084 4.340 0.002 0.000 0.205 395 Q C 2.324 178.263 176.000 -0.102 0.000 0.992 395 Q CA 1.949 57.733 55.803 -0.032 0.000 0.849 395 Q CB -0.381 28.391 28.738 0.057 0.000 0.918 395 Q HN 0.624 nan 8.270 nan 0.000 0.421 396 K N 0.957 121.334 120.400 -0.039 0.000 2.090 396 K HA -0.298 4.024 4.320 0.002 0.000 0.218 396 K C 1.875 178.367 176.600 -0.179 0.000 1.055 396 K CA 2.178 58.410 56.287 -0.091 0.000 0.941 396 K CB -0.055 32.344 32.500 -0.168 0.000 0.722 396 K HN 0.046 nan 8.250 nan 0.000 0.458 397 K N -0.739 119.511 120.400 -0.250 0.000 2.217 397 K HA -0.033 4.288 4.320 0.002 0.000 0.202 397 K C 2.048 178.207 176.600 -0.736 0.000 1.051 397 K CA 0.838 56.927 56.287 -0.330 0.000 0.952 397 K CB 0.022 32.427 32.500 -0.159 0.000 0.736 397 K HN 0.271 nan 8.250 nan 0.000 0.453 398 A N 1.744 123.949 122.820 -1.025 0.000 1.968 398 A HA -0.142 4.179 4.320 0.002 0.000 0.217 398 A C 1.789 179.118 177.584 -0.425 0.000 1.169 398 A CA 1.256 52.589 52.037 -1.172 0.000 0.638 398 A CB -0.124 18.460 19.000 -0.693 0.000 0.812 398 A HN 0.148 nan 8.150 nan 0.000 0.446 399 K N -0.175 120.059 120.400 -0.277 0.000 2.031 399 K HA -0.111 4.210 4.320 0.002 0.000 0.205 399 K C 1.879 178.414 176.600 -0.108 0.000 1.049 399 K CA 1.527 57.732 56.287 -0.138 0.000 0.939 399 K CB -0.175 32.269 32.500 -0.093 0.000 0.717 399 K HN 0.596 nan 8.250 nan 0.000 0.438 400 E N -0.114 120.014 120.200 -0.121 0.000 2.150 400 E HA -0.189 4.163 4.350 0.002 0.000 0.193 400 E C 2.057 178.633 176.600 -0.039 0.000 0.985 400 E CA 0.725 57.082 56.400 -0.071 0.000 0.814 400 E CB -0.078 29.584 29.700 -0.064 0.000 0.752 400 E HN 0.359 nan 8.360 nan 0.000 0.466 401 H N 1.002 119.990 119.070 -0.136 0.000 2.428 401 H HA 0.023 4.580 4.556 0.002 0.000 0.296 401 H C 1.685 177.011 175.328 -0.004 0.000 1.062 401 H CA 0.885 56.919 56.048 -0.024 0.000 1.350 401 H CB 0.369 30.173 29.762 0.070 0.000 1.403 401 H HN 0.110 nan 8.280 nan 0.000 0.533 402 N N 0.841 119.562 118.700 0.035 0.000 2.216 402 N HA -0.106 4.636 4.740 0.002 0.000 0.183 402 N C 1.744 177.229 175.510 -0.041 0.000 1.017 402 N CA 0.692 53.751 53.050 0.014 0.000 0.861 402 N CB 0.032 38.522 38.487 0.006 0.000 0.986 402 N HN 0.589 nan 8.380 nan 0.000 0.428 403 E N 1.090 121.258 120.200 -0.052 0.000 2.007 403 E HA -0.119 4.233 4.350 0.002 0.000 0.194 403 E C 2.105 178.667 176.600 -0.063 0.000 0.999 403 E CA 0.876 57.245 56.400 -0.052 0.000 0.811 403 E CB -0.089 29.584 29.700 -0.046 0.000 0.762 403 E HN 0.260 nan 8.360 nan 0.000 0.450 404 R N 0.897 121.344 120.500 -0.089 0.000 2.113 404 R HA -0.190 4.152 4.340 0.002 0.000 0.244 404 R C 2.017 178.259 176.300 -0.097 0.000 1.142 404 R CA 1.714 57.753 56.100 -0.101 0.000 0.953 404 R CB -0.378 29.837 30.300 -0.142 0.000 0.860 404 R HN 0.252 nan 8.270 nan 0.000 0.438 405 D N -0.045 120.272 120.400 -0.139 0.000 2.182 405 D HA -0.157 4.484 4.640 0.002 0.000 0.201 405 D C 1.960 178.264 176.300 0.007 0.000 0.986 405 D CA 1.120 55.081 54.000 -0.065 0.000 0.847 405 D CB -0.116 40.657 40.800 -0.045 0.000 0.942 405 D HN 0.277 nan 8.370 nan 0.000 0.467 406 R N 0.286 120.774 120.500 -0.020 0.000 2.062 406 R HA 0.000 4.341 4.340 0.002 0.000 0.229 406 R C 2.415 178.729 176.300 0.024 0.000 1.128 406 R CA 0.646 56.739 56.100 -0.012 0.000 0.960 406 R CB -0.114 30.157 30.300 -0.048 0.000 0.855 406 R HN 0.061 nan 8.270 nan 0.000 0.432 407 R N 0.231 120.733 120.500 0.003 0.000 2.120 407 R HA -0.097 4.244 4.340 0.002 0.000 0.234 407 R C 1.701 178.016 176.300 0.025 0.000 1.123 407 R CA 1.726 57.832 56.100 0.009 0.000 0.975 407 R CB -0.087 30.209 30.300 -0.008 0.000 0.866 407 R HN 0.120 nan 8.270 nan 0.000 0.446 408 T N -0.188 114.382 114.554 0.026 0.000 2.737 408 T HA -0.177 4.174 4.350 0.002 0.000 0.265 408 T C 1.320 176.056 174.700 0.060 0.000 1.038 408 T CA 1.474 63.588 62.100 0.024 0.000 1.144 408 T CB -0.447 68.430 68.868 0.015 0.000 0.866 408 T HN 0.380 nan 8.240 nan 0.000 0.434 409 Y N 1.870 122.157 120.300 -0.022 0.000 2.128 409 Y HA -0.146 4.406 4.550 0.002 0.000 0.284 409 Y C 2.515 178.414 175.900 -0.001 0.000 1.154 409 Y CA 1.312 59.405 58.100 -0.011 0.000 1.149 409 Y CB -0.512 37.907 38.460 -0.069 0.000 0.976 409 Y HN 0.201 nan 8.280 nan 0.000 0.505 410 A N 0.644 123.616 122.820 0.253 0.000 1.841 410 A HA -0.297 4.025 4.320 0.002 0.000 0.216 410 A C 1.959 179.614 177.584 0.119 0.000 1.199 410 A CA 2.294 54.438 52.037 0.178 0.000 0.621 410 A CB -1.294 17.762 19.000 0.094 0.000 0.835 410 A HN 0.738 nan 8.150 nan 0.000 0.445 411 N N -0.509 118.219 118.700 0.046 0.000 2.036 411 N HA -0.176 4.565 4.740 0.002 0.000 0.195 411 N C 1.780 177.235 175.510 -0.091 0.000 1.037 411 N CA 1.708 54.751 53.050 -0.013 0.000 0.855 411 N CB -0.274 38.196 38.487 -0.028 0.000 1.033 411 N HN 0.316 nan 8.380 nan 0.000 0.423 412 M N -0.099 119.416 119.600 -0.142 0.000 2.279 412 M HA -0.106 4.375 4.480 0.002 0.000 0.264 412 M C 1.646 177.657 176.300 -0.482 0.000 1.062 412 M CA 1.139 56.224 55.300 -0.360 0.000 1.099 412 M CB -0.877 31.547 32.600 -0.294 0.000 1.394 412 M HN 0.170 nan 8.290 nan 0.000 0.426 413 F N 1.066 120.805 119.950 -0.352 0.000 2.098 413 F HA -0.161 4.368 4.527 0.002 0.000 0.294 413 F C 2.552 178.285 175.800 -0.112 0.000 1.107 413 F CA 1.685 59.568 58.000 -0.195 0.000 1.234 413 F CB -0.373 38.561 39.000 -0.110 0.000 1.002 413 F HN 0.070 nan 8.300 nan 0.000 0.472 414 K N 0.729 121.195 120.400 0.110 0.000 2.034 414 K HA -0.318 4.004 4.320 0.002 0.000 0.214 414 K C 2.331 178.894 176.600 -0.063 0.000 1.051 414 K CA 2.157 58.470 56.287 0.043 0.000 0.931 414 K CB -0.390 32.130 32.500 0.035 0.000 0.715 414 K HN 0.153 nan 8.250 nan 0.000 0.446 415 K N -0.301 119.997 120.400 -0.171 0.000 2.032 415 K HA -0.232 4.089 4.320 0.002 0.000 0.218 415 K C 2.010 178.520 176.600 -0.150 0.000 1.054 415 K CA 2.357 58.508 56.287 -0.227 0.000 0.941 415 K CB -0.330 31.922 32.500 -0.412 0.000 0.720 415 K HN 0.101 nan 8.250 nan 0.000 0.449 416 F N 0.711 120.595 119.950 -0.110 0.000 2.095 416 F HA -0.152 4.376 4.527 0.002 0.000 0.298 416 F C 2.653 178.370 175.800 -0.139 0.000 1.104 416 F CA 1.073 58.984 58.000 -0.149 0.000 1.232 416 F CB -1.353 37.499 39.000 -0.246 0.000 0.987 416 F HN 0.205 nan 8.300 nan 0.000 0.475 417 A N 0.016 122.850 122.820 0.024 0.000 1.917 417 A HA -0.249 4.072 4.320 0.002 0.000 0.219 417 A C 2.041 179.632 177.584 0.011 0.000 1.182 417 A CA 1.998 54.032 52.037 -0.006 0.000 0.633 417 A CB -0.964 18.034 19.000 -0.004 0.000 0.819 417 A HN 0.495 nan 8.150 nan 0.000 0.448 418 E N -0.307 119.900 120.200 0.011 0.000 2.516 418 E HA -0.090 4.261 4.350 0.002 0.000 0.199 418 E C 1.411 178.022 176.600 0.018 0.000 1.069 418 E CA 0.333 56.739 56.400 0.010 0.000 0.876 418 E CB -0.014 29.686 29.700 0.000 0.000 0.843 418 E HN 0.632 nan 8.360 nan 0.000 0.530 419 Q N 0.590 120.413 119.800 0.038 0.000 2.403 419 Q HA -0.014 4.327 4.340 0.002 0.000 0.203 419 Q C -0.343 175.669 176.000 0.020 0.000 0.932 419 Q CA 0.544 56.375 55.803 0.047 0.000 0.945 419 Q CB 0.441 29.242 28.738 0.106 0.000 1.045 419 Q HN 0.251 nan 8.270 nan 0.000 0.511 420 D N 1.199 121.605 120.400 0.010 0.000 2.518 420 D HA 0.343 4.984 4.640 0.002 0.000 0.230 420 D C -0.290 176.010 176.300 0.001 0.000 1.138 420 D CA 0.023 54.022 54.000 -0.002 0.000 0.964 420 D CB 0.756 41.551 40.800 -0.009 0.000 1.011 420 D HN 0.054 nan 8.370 nan 0.000 0.517 421 A N 0.000 122.821 122.820 0.001 0.000 2.254 421 A HA 0.000 4.321 4.320 0.002 0.000 0.244 421 A CA 0.000 52.038 52.037 0.002 0.000 0.836 421 A CB 0.000 19.002 19.000 0.003 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486