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 1tn6_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHST 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.817 175.800 0.029 0.000 0.967 55 F CA 0.000 58.014 58.000 0.024 0.000 1.383 55 F CB 0.000 39.013 39.000 0.022 0.000 1.145 56 V N 1.287 121.357 119.914 0.259 0.000 2.531 56 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 56 V C -0.169 176.044 176.094 0.198 0.000 1.034 56 V CA -0.732 61.673 62.300 0.175 0.000 0.865 56 V CB 1.458 33.367 31.823 0.142 0.000 0.995 56 V HN 0.302 nan 8.190 nan 0.000 0.424 57 S N 3.724 119.499 115.700 0.124 0.000 2.603 57 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 57 S C 1.108 175.652 174.600 -0.093 0.000 1.317 57 S CA -0.430 57.793 58.200 0.039 0.000 1.012 57 S CB 0.831 64.037 63.200 0.010 0.000 0.926 57 S HN 0.612 nan 8.310 nan 0.000 0.539 58 L N 1.928 122.964 121.223 -0.312 0.000 2.261 58 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 58 L C 1.063 177.626 176.870 -0.511 0.000 1.114 58 L CA 1.476 55.853 54.840 -0.771 0.000 0.777 58 L CB -0.336 41.431 42.059 -0.486 0.000 0.910 58 L HN 0.699 nan 8.230 nan 0.000 0.440 59 D N -1.995 118.274 120.400 -0.219 0.000 2.398 59 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 59 D C 0.529 176.806 176.300 -0.038 0.000 1.094 59 D CA 0.015 53.950 54.000 -0.109 0.000 0.839 59 D CB 0.370 41.132 40.800 -0.064 0.000 0.963 59 D HN 0.021 nan 8.370 nan 0.000 0.506 60 S N 2.048 117.742 115.700 -0.011 0.000 2.562 60 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 60 S C -1.170 173.469 174.600 0.065 0.000 1.333 60 S CA -0.963 57.261 58.200 0.040 0.000 1.052 60 S CB 1.119 64.361 63.200 0.071 0.000 0.884 60 S HN 0.164 nan 8.310 nan 0.000 0.506 61 P HA -0.102 nan 4.420 nan 0.000 0.218 61 P C 0.879 178.208 177.300 0.049 0.000 1.148 61 P CA 1.077 64.201 63.100 0.040 0.000 0.822 61 P CB -0.041 31.672 31.700 0.021 0.000 0.784 62 S N -2.804 112.924 115.700 0.047 0.000 2.597 62 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 62 S C 0.500 175.121 174.600 0.034 0.000 0.955 62 S CA -0.859 57.356 58.200 0.024 0.000 0.933 62 S CB -1.272 61.924 63.200 -0.008 0.000 0.788 62 S HN 0.025 nan 8.310 nan 0.000 0.488 63 Y N 2.229 122.504 120.300 -0.041 0.000 2.610 63 Y HA 0.378 4.928 4.550 -0.000 0.000 0.332 63 Y C -0.373 175.481 175.900 -0.076 0.000 1.201 63 Y CA -0.042 58.023 58.100 -0.058 0.000 1.465 63 Y CB 0.490 38.926 38.460 -0.040 0.000 1.283 63 Y HN 0.084 nan 8.280 nan 0.000 0.563 64 V N 7.830 127.269 119.914 -0.791 0.000 2.540 64 V HA 0.261 4.380 4.120 -0.000 0.000 0.302 64 V C -0.189 175.357 176.094 -0.913 0.000 1.035 64 V CA -1.313 60.619 62.300 -0.613 0.000 0.873 64 V CB 1.664 33.249 31.823 -0.396 0.000 0.992 64 V HN 0.681 nan 8.190 nan 0.000 0.428 65 L N 3.445 124.379 121.223 -0.482 0.000 2.506 65 L HA 0.072 4.411 4.340 -0.000 0.000 0.281 65 L C 1.106 177.716 176.870 -0.433 0.000 1.228 65 L CA 0.189 54.843 54.840 -0.309 0.000 0.850 65 L CB 0.056 42.078 42.059 -0.062 0.000 1.110 65 L HN 0.681 nan 8.230 nan 0.000 0.496 66 Y N 1.437 121.442 120.300 -0.492 0.000 2.274 66 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 66 Y C 2.427 177.893 175.900 -0.724 0.000 1.145 66 Y CA 1.534 59.129 58.100 -0.841 0.000 1.203 66 Y CB -0.345 37.278 38.460 -1.395 0.000 0.984 66 Y HN 0.550 nan 8.280 nan 0.000 0.533 67 R N -0.350 120.029 120.500 -0.202 0.000 2.285 67 R HA -0.085 4.254 4.340 -0.000 0.000 0.213 67 R C 0.349 176.651 176.300 0.004 0.000 1.068 67 R CA 1.721 57.856 56.100 0.059 0.000 1.004 67 R CB -0.231 30.186 30.300 0.195 0.000 0.873 67 R HN 0.180 nan 8.270 nan 0.000 0.467 68 D N 0.471 120.815 120.400 -0.093 0.000 2.398 68 D HA 0.080 4.720 4.640 -0.000 0.000 0.210 68 D C -0.174 176.071 176.300 -0.093 0.000 1.094 68 D CA 0.051 54.007 54.000 -0.075 0.000 0.839 68 D CB 0.378 41.124 40.800 -0.090 0.000 0.963 68 D HN 0.189 nan 8.370 nan 0.000 0.506 69 R N 0.745 121.169 120.500 -0.126 0.000 2.234 69 R HA 0.456 4.795 4.340 -0.000 0.000 0.324 69 R C 1.047 177.375 176.300 0.046 0.000 1.054 69 R CA -0.214 55.846 56.100 -0.066 0.000 0.912 69 R CB 1.390 31.635 30.300 -0.091 0.000 1.030 69 R HN -0.111 nan 8.270 nan 0.000 0.455 70 A N 3.732 126.567 122.820 0.023 0.000 1.940 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 70 A C 1.774 179.381 177.584 0.039 0.000 1.176 70 A CA 1.531 53.586 52.037 0.031 0.000 0.631 70 A CB -0.261 18.743 19.000 0.006 0.000 0.814 70 A HN 0.862 nan 8.150 nan 0.000 0.446 71 E N -1.752 118.467 120.200 0.031 0.000 2.472 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 71 E C 0.787 177.291 176.600 -0.159 0.000 1.046 71 E CA 0.702 57.066 56.400 -0.061 0.000 0.871 71 E CB -0.318 29.330 29.700 -0.087 0.000 0.806 71 E HN 0.863 nan 8.360 nan 0.000 0.533 72 W N -0.039 121.249 121.300 -0.020 0.000 2.870 72 W HA 0.517 5.177 4.660 -0.000 0.000 0.358 72 W C 2.017 178.584 176.519 0.079 0.000 1.043 72 W CA 0.124 57.483 57.345 0.022 0.000 1.692 72 W CB 0.629 30.046 29.460 -0.072 0.000 1.100 72 W HN 0.126 nan 8.180 nan 0.000 0.557 73 A N 0.750 123.697 122.820 0.211 0.000 2.019 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 73 A C 1.810 179.481 177.584 0.146 0.000 1.164 73 A CA 2.017 54.155 52.037 0.169 0.000 0.644 73 A CB -0.654 18.403 19.000 0.095 0.000 0.805 73 A HN 0.430 nan 8.150 nan 0.000 0.449 74 D N -1.126 119.338 120.400 0.106 0.000 2.363 74 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 74 D C 0.543 176.900 176.300 0.094 0.000 1.020 74 D CA 0.277 54.319 54.000 0.070 0.000 0.892 74 D CB 0.005 40.815 40.800 0.017 0.000 0.900 74 D HN 0.488 nan 8.370 nan 0.000 0.531 75 I N 1.079 121.758 120.570 0.181 0.000 2.498 75 I HA 0.152 4.321 4.170 -0.000 0.000 0.290 75 I C -1.244 174.983 176.117 0.183 0.000 1.032 75 I CA -0.817 60.591 61.300 0.180 0.000 1.073 75 I CB 2.130 40.276 38.000 0.244 0.000 1.251 75 I HN -0.293 nan 8.210 nan 0.000 0.426 76 D N 9.223 129.657 120.400 0.057 0.000 2.308 76 D HA 0.293 4.933 4.640 -0.000 0.000 0.251 76 D C -2.231 173.952 176.300 -0.195 0.000 1.127 76 D CA -0.777 53.205 54.000 -0.030 0.000 0.876 76 D CB 1.169 41.952 40.800 -0.028 0.000 1.176 76 D HN 0.360 nan 8.370 nan 0.000 0.446 77 P HA 0.066 nan 4.420 nan 0.000 0.272 77 P C -0.482 176.626 177.300 -0.320 0.000 1.223 77 P CA -0.390 62.305 63.100 -0.676 0.000 0.784 77 P CB 1.015 32.193 31.700 -0.870 0.000 0.923 78 V N 4.714 124.464 119.914 -0.274 0.000 2.313 78 V HA 0.247 4.366 4.120 -0.000 0.000 0.278 78 V C -1.780 174.245 176.094 -0.116 0.000 1.017 78 V CA -1.910 60.295 62.300 -0.157 0.000 0.823 78 V CB 1.105 32.846 31.823 -0.138 0.000 1.010 78 V HN 0.598 nan 8.190 nan 0.000 0.443 79 P HA 0.080 nan 4.420 nan 0.000 0.272 79 P C -0.709 176.580 177.300 -0.019 0.000 1.230 79 P CA -0.340 62.736 63.100 -0.039 0.000 0.788 79 P CB 0.934 32.622 31.700 -0.020 0.000 0.949 80 Q N 1.881 121.683 119.800 0.005 0.000 2.288 80 Q HA 0.111 4.451 4.340 -0.000 0.000 0.258 80 Q C -0.409 175.610 176.000 0.031 0.000 0.957 80 Q CA -0.377 55.439 55.803 0.020 0.000 0.919 80 Q CB 0.112 28.872 28.738 0.036 0.000 1.185 80 Q HN 0.254 nan 8.270 nan 0.000 0.408 81 N N 3.623 122.336 118.700 0.021 0.000 2.500 81 N HA 0.076 4.816 4.740 -0.000 0.000 0.236 81 N C -0.835 174.692 175.510 0.029 0.000 1.022 81 N CA -0.218 52.845 53.050 0.021 0.000 0.935 81 N CB 0.992 39.485 38.487 0.010 0.000 1.147 81 N HN 0.536 nan 8.380 nan 0.000 0.512 82 D N 2.636 123.058 120.400 0.036 0.000 2.339 82 D HA 0.218 4.858 4.640 -0.000 0.000 0.217 82 D C 0.681 176.994 176.300 0.021 0.000 1.050 82 D CA 0.713 54.733 54.000 0.034 0.000 0.856 82 D CB -0.088 40.739 40.800 0.044 0.000 0.922 82 D HN 0.782 nan 8.370 nan 0.000 0.518 83 G N 1.490 110.300 108.800 0.017 0.000 2.663 83 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 83 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 83 G C -1.805 173.101 174.900 0.010 0.000 1.288 83 G CA -0.320 44.787 45.100 0.012 0.000 0.836 83 G HN -0.075 nan 8.290 nan 0.000 0.584 84 P HA 0.015 nan 4.420 nan 0.000 0.219 84 P C 0.326 177.628 177.300 0.003 0.000 1.150 84 P CA 0.992 64.095 63.100 0.005 0.000 0.814 84 P CB 0.134 31.836 31.700 0.004 0.000 0.787 85 N N 0.928 119.629 118.700 0.002 0.000 2.904 85 N HA 0.295 5.035 4.740 -0.000 0.000 0.257 85 N C -2.534 172.974 175.510 -0.003 0.000 1.363 85 N CA -1.170 51.880 53.050 -0.001 0.000 0.856 85 N CB 0.490 38.976 38.487 -0.002 0.000 1.166 85 N HN 0.145 nan 8.380 nan 0.000 0.499 86 P HA 0.032 nan 4.420 nan 0.000 0.267 86 P C -0.084 177.208 177.300 -0.014 0.000 1.200 86 P CA -0.225 62.872 63.100 -0.006 0.000 0.772 86 P CB 0.764 32.460 31.700 -0.008 0.000 0.855 87 V N -0.649 119.256 119.914 -0.015 0.000 3.001 87 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 87 V C 0.449 176.526 176.094 -0.029 0.000 1.099 87 V CA -0.958 61.329 62.300 -0.020 0.000 0.989 87 V CB 1.579 33.394 31.823 -0.013 0.000 1.040 87 V HN 0.623 nan 8.190 nan 0.000 0.434 88 V N -1.267 118.624 119.914 -0.038 0.000 5.257 88 V HA -0.247 3.873 4.120 -0.000 0.000 0.265 88 V C 0.282 176.330 176.094 -0.078 0.000 0.646 88 V CA 1.697 63.966 62.300 -0.052 0.000 0.650 88 V CB -2.468 29.334 31.823 -0.036 0.000 0.424 88 V HN 1.491 nan 8.190 nan 0.000 0.862 89 Q N 0.737 120.482 119.800 -0.091 0.000 2.307 89 Q HA 0.606 4.946 4.340 -0.000 0.000 0.259 89 Q C 0.044 175.900 176.000 -0.240 0.000 0.998 89 Q CA -0.660 55.062 55.803 -0.135 0.000 0.923 89 Q CB 0.882 29.563 28.738 -0.094 0.000 1.196 89 Q HN 0.858 nan 8.270 nan 0.000 0.416 90 I N 4.908 125.226 120.570 -0.419 0.000 2.371 90 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 90 I C 0.066 175.682 176.117 -0.836 0.000 1.028 90 I CA -0.637 60.282 61.300 -0.635 0.000 1.345 90 I CB 0.929 38.434 38.000 -0.826 0.000 1.407 90 I HN 0.559 nan 8.210 nan 0.000 0.501 91 I N 7.939 128.214 120.570 -0.491 0.000 2.270 91 I HA 0.079 4.249 4.170 -0.000 0.000 0.300 91 I C 0.124 176.058 176.117 -0.305 0.000 1.186 91 I CA -0.215 60.890 61.300 -0.326 0.000 1.431 91 I CB -1.590 36.308 38.000 -0.169 0.000 1.485 91 I HN 0.391 nan 8.210 nan 0.000 0.650 92 Y N 2.874 123.093 120.300 -0.135 0.000 2.550 92 Y HA 0.071 4.621 4.550 -0.000 0.000 0.343 92 Y C 1.651 177.528 175.900 -0.039 0.000 1.245 92 Y CA -0.166 57.831 58.100 -0.173 0.000 1.462 92 Y CB 0.380 38.781 38.460 -0.099 0.000 1.340 92 Y HN 0.578 nan 8.280 nan 0.000 0.604 93 S N -0.122 115.683 115.700 0.174 0.000 2.600 93 S HA -0.007 4.463 4.470 -0.000 0.000 0.265 93 S C 0.775 175.504 174.600 0.215 0.000 1.325 93 S CA -0.381 57.914 58.200 0.158 0.000 1.002 93 S CB 1.061 64.351 63.200 0.150 0.000 0.921 93 S HN 0.808 nan 8.310 nan 0.000 0.554 94 D N 0.669 121.166 120.400 0.162 0.000 2.117 94 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 94 D C 1.739 178.151 176.300 0.188 0.000 0.987 94 D CA 1.568 55.663 54.000 0.159 0.000 0.829 94 D CB -0.121 40.751 40.800 0.120 0.000 0.961 94 D HN 0.647 nan 8.370 nan 0.000 0.460 95 K N -0.926 119.589 120.400 0.192 0.000 2.097 95 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 95 K C 2.174 178.900 176.600 0.210 0.000 1.049 95 K CA 0.751 57.160 56.287 0.203 0.000 0.933 95 K CB -0.331 32.259 32.500 0.150 0.000 0.717 95 K HN 0.217 nan 8.250 nan 0.000 0.442 96 F N 1.927 121.937 119.950 0.100 0.000 2.075 96 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 96 F C 2.652 178.503 175.800 0.085 0.000 1.113 96 F CA 1.425 59.489 58.000 0.108 0.000 1.218 96 F CB -0.027 39.041 39.000 0.113 0.000 0.984 96 F HN -0.131 nan 8.300 nan 0.000 0.472 97 R N 0.306 121.023 120.500 0.360 0.000 2.105 97 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 97 R C 1.998 178.365 176.300 0.113 0.000 1.135 97 R CA 2.161 58.364 56.100 0.173 0.000 0.967 97 R CB -0.754 29.651 30.300 0.174 0.000 0.861 97 R HN 0.449 nan 8.270 nan 0.000 0.442 98 D N -0.542 119.940 120.400 0.137 0.000 2.092 98 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 98 D C 1.852 178.200 176.300 0.080 0.000 0.994 98 D CA 1.643 55.734 54.000 0.153 0.000 0.828 98 D CB 0.060 40.966 40.800 0.177 0.000 0.963 98 D HN 0.078 nan 8.370 nan 0.000 0.450 99 V N -0.331 119.547 119.914 -0.060 0.000 2.295 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 99 V C 1.999 177.822 176.094 -0.452 0.000 1.049 99 V CA 1.723 63.797 62.300 -0.378 0.000 1.024 99 V CB -0.767 30.786 31.823 -0.451 0.000 0.648 99 V HN 0.341 nan 8.190 nan 0.000 0.447 100 Y N 0.111 120.239 120.300 -0.287 0.000 2.373 100 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 100 Y C 2.380 178.213 175.900 -0.111 0.000 1.129 100 Y CA 1.379 59.350 58.100 -0.216 0.000 1.226 100 Y CB -0.230 38.034 38.460 -0.327 0.000 1.000 100 Y HN 0.314 nan 8.280 nan 0.000 0.549 101 D N -1.285 119.103 120.400 -0.020 0.000 2.144 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 101 D C 1.610 177.749 176.300 -0.268 0.000 0.978 101 D CA 1.421 55.351 54.000 -0.117 0.000 0.833 101 D CB -0.328 40.395 40.800 -0.128 0.000 0.961 101 D HN 0.352 nan 8.370 nan 0.000 0.470 102 Y N -0.749 119.413 120.300 -0.229 0.000 2.365 102 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 102 Y C 1.995 177.732 175.900 -0.272 0.000 1.119 102 Y CA 0.249 58.170 58.100 -0.298 0.000 1.203 102 Y CB -0.282 37.808 38.460 -0.616 0.000 1.026 102 Y HN -0.081 nan 8.280 nan 0.000 0.549 103 F N 1.016 120.775 119.950 -0.318 0.000 2.134 103 F HA -0.171 4.355 4.527 -0.000 0.000 0.299 103 F C 2.217 177.875 175.800 -0.236 0.000 1.097 103 F CA 1.525 59.332 58.000 -0.322 0.000 1.264 103 F CB -0.311 38.392 39.000 -0.496 0.000 1.001 103 F HN -0.190 nan 8.300 nan 0.000 0.479 104 R N 0.083 120.433 120.500 -0.250 0.000 2.120 104 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 104 R C 2.432 178.539 176.300 -0.321 0.000 1.123 104 R CA 1.111 57.035 56.100 -0.293 0.000 0.975 104 R CB -0.734 29.501 30.300 -0.108 0.000 0.866 104 R HN 0.426 nan 8.270 nan 0.000 0.446 105 A N 0.811 123.477 122.820 -0.257 0.000 1.873 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 105 A C 2.340 179.825 177.584 -0.164 0.000 1.186 105 A CA 1.676 53.605 52.037 -0.181 0.000 0.616 105 A CB -0.692 18.222 19.000 -0.144 0.000 0.823 105 A HN 0.241 nan 8.150 nan 0.000 0.442 106 V N -2.118 117.697 119.914 -0.165 0.000 2.515 106 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 106 V C 2.285 178.144 176.094 -0.391 0.000 1.058 106 V CA 1.910 64.135 62.300 -0.125 0.000 1.064 106 V CB -1.002 30.861 31.823 0.068 0.000 0.675 106 V HN 0.326 nan 8.190 nan 0.000 0.461 107 L N 0.638 121.401 121.223 -0.767 0.000 2.027 107 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 107 L C 2.750 179.356 176.870 -0.440 0.000 1.074 107 L CA 2.573 56.856 54.840 -0.927 0.000 0.745 107 L CB -0.904 40.490 42.059 -1.108 0.000 0.898 107 L HN 0.536 nan 8.230 nan 0.000 0.433 108 Q N -0.760 118.849 119.800 -0.318 0.000 2.124 108 Q HA -0.220 4.119 4.340 -0.000 0.000 0.202 108 Q C 2.147 178.079 176.000 -0.113 0.000 0.977 108 Q CA 1.656 57.354 55.803 -0.176 0.000 0.850 108 Q CB -0.036 28.616 28.738 -0.144 0.000 0.901 108 Q HN 0.465 nan 8.270 nan 0.000 0.429 109 R N 0.124 120.560 120.500 -0.107 0.000 2.276 109 R HA -0.023 4.317 4.340 -0.000 0.000 0.196 109 R C -0.108 176.187 176.300 -0.009 0.000 0.961 109 R CA 0.625 56.699 56.100 -0.043 0.000 1.024 109 R CB 0.214 30.501 30.300 -0.022 0.000 0.940 109 R HN 0.277 nan 8.270 nan 0.000 0.480 110 D N 2.035 122.421 120.400 -0.023 0.000 2.697 110 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 110 D C -0.713 175.687 176.300 0.167 0.000 1.152 110 D CA 0.669 54.729 54.000 0.101 0.000 0.666 110 D CB -0.765 40.092 40.800 0.097 0.000 1.037 110 D HN 0.357 nan 8.370 nan 0.000 0.423 111 E N 1.024 121.334 120.200 0.184 0.000 2.070 111 E HA 0.081 4.431 4.350 -0.000 0.000 0.282 111 E C -0.040 176.688 176.600 0.213 0.000 1.104 111 E CA -0.588 55.905 56.400 0.155 0.000 0.876 111 E CB 0.430 30.195 29.700 0.108 0.000 1.055 111 E HN 0.116 nan 8.360 nan 0.000 0.401 112 R N 3.391 123.949 120.500 0.096 0.000 3.235 112 R HA 0.139 4.479 4.340 -0.000 0.000 0.232 112 R C -0.390 175.899 176.300 -0.019 0.000 1.475 112 R CA -0.173 55.929 56.100 0.004 0.000 1.405 112 R CB -0.154 30.125 30.300 -0.035 0.000 1.266 112 R HN 0.442 nan 8.270 nan 0.000 0.650 113 S N -1.316 114.390 115.700 0.011 0.000 2.677 113 S HA 0.256 4.726 4.470 -0.000 0.000 0.304 113 S C 0.915 175.522 174.600 0.011 0.000 1.108 113 S CA -0.852 57.337 58.200 -0.018 0.000 0.944 113 S CB 2.436 65.610 63.200 -0.043 0.000 1.127 113 S HN 0.271 nan 8.310 nan 0.000 0.511 114 E N 1.352 121.538 120.200 -0.023 0.000 2.106 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 114 E C 2.104 178.751 176.600 0.079 0.000 0.984 114 E CA 1.855 58.264 56.400 0.015 0.000 0.806 114 E CB -0.253 29.418 29.700 -0.049 0.000 0.750 114 E HN 0.752 nan 8.360 nan 0.000 0.458 115 R N 0.016 120.519 120.500 0.006 0.000 2.092 115 R HA 0.067 4.407 4.340 -0.000 0.000 0.231 115 R C 2.270 178.768 176.300 0.329 0.000 1.119 115 R CA 1.323 57.464 56.100 0.067 0.000 0.970 115 R CB -0.611 29.477 30.300 -0.353 0.000 0.864 115 R HN 0.128 nan 8.270 nan 0.000 0.440 116 A N 1.037 124.014 122.820 0.262 0.000 1.930 116 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 116 A C 1.984 179.753 177.584 0.309 0.000 1.175 116 A CA 1.019 53.294 52.037 0.397 0.000 0.627 116 A CB -0.682 18.543 19.000 0.376 0.000 0.815 116 A HN 0.467 nan 8.150 nan 0.000 0.443 117 F N 0.848 120.835 119.950 0.061 0.000 2.102 117 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 117 F C 2.082 177.860 175.800 -0.037 0.000 1.105 117 F CA 2.087 60.069 58.000 -0.029 0.000 1.239 117 F CB -0.210 38.738 39.000 -0.087 0.000 0.991 117 F HN 0.127 nan 8.300 nan 0.000 0.474 118 K N -0.229 120.152 120.400 -0.031 0.000 2.148 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 118 K C 1.941 178.492 176.600 -0.082 0.000 1.050 118 K CA 1.327 57.532 56.287 -0.138 0.000 0.942 118 K CB -0.506 31.992 32.500 -0.004 0.000 0.724 118 K HN 0.274 nan 8.250 nan 0.000 0.446 119 L N 1.537 122.797 121.223 0.062 0.000 2.083 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 119 L C 2.289 179.027 176.870 -0.221 0.000 1.083 119 L CA 2.180 56.983 54.840 -0.062 0.000 0.752 119 L CB -1.043 40.972 42.059 -0.073 0.000 0.899 119 L HN 0.306 nan 8.230 nan 0.000 0.433 120 T N -2.726 111.708 114.554 -0.199 0.000 2.803 120 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 120 T C 2.075 176.492 174.700 -0.471 0.000 1.052 120 T CA 1.397 63.298 62.100 -0.331 0.000 1.136 120 T CB -0.636 68.076 68.868 -0.261 0.000 0.864 120 T HN 0.495 nan 8.240 nan 0.000 0.467 121 R N 1.226 121.451 120.500 -0.458 0.000 2.081 121 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 121 R C 1.721 177.867 176.300 -0.257 0.000 1.131 121 R CA 1.962 57.827 56.100 -0.392 0.000 0.960 121 R CB -0.382 29.680 30.300 -0.398 0.000 0.856 121 R HN 0.382 nan 8.270 nan 0.000 0.436 122 D N 0.198 120.463 120.400 -0.225 0.000 2.149 122 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 122 D C 1.741 177.849 176.300 -0.320 0.000 0.972 122 D CA 1.288 55.178 54.000 -0.184 0.000 0.835 122 D CB -0.176 40.598 40.800 -0.043 0.000 0.966 122 D HN 0.373 nan 8.370 nan 0.000 0.476 123 A N 0.889 123.409 122.820 -0.499 0.000 1.902 123 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 123 A C 2.334 179.647 177.584 -0.451 0.000 1.181 123 A CA 0.858 52.459 52.037 -0.728 0.000 0.623 123 A CB -0.688 17.663 19.000 -1.081 0.000 0.818 123 A HN 0.178 nan 8.150 nan 0.000 0.443 124 I N -0.764 119.533 120.570 -0.454 0.000 2.315 124 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 124 I C 2.527 178.549 176.117 -0.158 0.000 1.117 124 I CA 1.674 62.743 61.300 -0.385 0.000 1.404 124 I CB -0.247 37.393 38.000 -0.600 0.000 1.071 124 I HN 0.535 nan 8.210 nan 0.000 0.419 125 E N 1.300 121.417 120.200 -0.138 0.000 2.110 125 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 125 E C 2.319 178.905 176.600 -0.023 0.000 0.988 125 E CA 1.106 57.469 56.400 -0.061 0.000 0.804 125 E CB 0.016 29.674 29.700 -0.070 0.000 0.745 125 E HN 0.453 nan 8.360 nan 0.000 0.458 126 L N 0.056 121.249 121.223 -0.050 0.000 2.093 126 L HA -0.066 4.273 4.340 -0.000 0.000 0.208 126 L C 0.933 177.915 176.870 0.187 0.000 1.085 126 L CA 0.632 55.504 54.840 0.052 0.000 0.755 126 L CB 0.024 42.004 42.059 -0.131 0.000 0.904 126 L HN 0.111 nan 8.230 nan 0.000 0.435 127 N N -0.954 117.811 118.700 0.109 0.000 2.793 127 N HA 0.226 4.966 4.740 -0.000 0.000 0.251 127 N C 0.111 175.684 175.510 0.106 0.000 1.308 127 N CA 0.176 53.318 53.050 0.152 0.000 0.781 127 N CB 1.269 39.868 38.487 0.187 0.000 1.439 127 N HN 0.016 nan 8.380 nan 0.000 0.562 128 A N 1.883 124.788 122.820 0.143 0.000 2.216 128 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 128 A C 1.656 179.486 177.584 0.410 0.000 1.160 128 A CA 1.371 53.571 52.037 0.271 0.000 0.725 128 A CB -0.185 18.968 19.000 0.255 0.000 0.784 128 A HN 0.631 nan 8.150 nan 0.000 0.472 129 A N -0.362 122.618 122.820 0.266 0.000 2.275 129 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 129 A C 0.948 178.701 177.584 0.282 0.000 1.201 129 A CA -0.151 52.050 52.037 0.275 0.000 0.843 129 A CB -0.349 18.776 19.000 0.208 0.000 0.873 129 A HN 0.391 nan 8.150 nan 0.000 0.492 130 N N 1.021 119.840 118.700 0.198 0.000 2.421 130 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 130 N C 0.668 176.250 175.510 0.119 0.000 1.173 130 N CA -0.196 52.868 53.050 0.023 0.000 0.960 130 N CB 0.156 38.594 38.487 -0.081 0.000 1.273 130 N HN 0.536 nan 8.380 nan 0.000 0.497 131 Y N 1.866 122.326 120.300 0.267 0.000 2.421 131 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 131 Y C 1.763 177.858 175.900 0.324 0.000 1.136 131 Y CA 0.618 58.913 58.100 0.325 0.000 1.255 131 Y CB -0.704 37.870 38.460 0.190 0.000 0.991 131 Y HN 0.204 nan 8.280 nan 0.000 0.552 132 T N 0.408 114.814 114.554 -0.246 0.000 2.777 132 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 132 T C 2.047 176.910 174.700 0.272 0.000 1.040 132 T CA 1.625 63.760 62.100 0.059 0.000 1.141 132 T CB -0.600 68.240 68.868 -0.048 0.000 0.868 132 T HN 0.284 nan 8.240 nan 0.000 0.444 133 V N -0.120 119.794 119.914 -0.000 0.000 2.295 133 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 133 V C 2.082 178.208 176.094 0.054 0.000 1.049 133 V CA 1.425 63.615 62.300 -0.183 0.000 1.024 133 V CB -0.746 30.656 31.823 -0.702 0.000 0.648 133 V HN 0.594 nan 8.190 nan 0.000 0.447 134 W N -0.592 120.769 121.300 0.102 0.000 2.358 134 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 134 W C 2.626 179.302 176.519 0.261 0.000 1.208 134 W CA 1.761 59.178 57.345 0.120 0.000 1.274 134 W CB -0.511 29.017 29.460 0.114 0.000 1.138 134 W HN 0.323 nan 8.180 nan 0.000 0.515 135 H N -0.996 118.369 119.070 0.492 0.000 2.321 135 H HA -0.236 4.320 4.556 -0.000 0.000 0.300 135 H C 2.087 177.672 175.328 0.428 0.000 1.087 135 H CA 2.044 58.351 56.048 0.433 0.000 1.319 135 H CB -0.654 29.346 29.762 0.396 0.000 1.379 135 H HN 0.155 nan 8.280 nan 0.000 0.501 136 F N 1.952 122.106 119.950 0.340 0.000 2.171 136 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 136 F C 2.976 178.903 175.800 0.211 0.000 1.090 136 F CA 1.486 59.638 58.000 0.253 0.000 1.293 136 F CB -0.453 38.754 39.000 0.346 0.000 1.013 136 F HN 0.040 nan 8.300 nan 0.000 0.486 137 R N 0.201 120.834 120.500 0.223 0.000 2.096 137 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 137 R C 2.402 178.853 176.300 0.252 0.000 1.127 137 R CA 1.463 57.659 56.100 0.160 0.000 0.968 137 R CB -0.190 30.158 30.300 0.081 0.000 0.861 137 R HN 0.242 nan 8.270 nan 0.000 0.440 138 R N -0.323 120.353 120.500 0.295 0.000 2.092 138 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 138 R C 2.240 178.666 176.300 0.210 0.000 1.119 138 R CA 1.261 57.571 56.100 0.350 0.000 0.970 138 R CB -0.133 30.354 30.300 0.311 0.000 0.864 138 R HN 0.111 nan 8.270 nan 0.000 0.440 139 V N 1.597 121.511 119.914 -0.000 0.000 2.343 139 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 139 V C 2.272 178.279 176.094 -0.145 0.000 1.051 139 V CA 1.621 63.867 62.300 -0.089 0.000 1.036 139 V CB -0.369 31.372 31.823 -0.136 0.000 0.654 139 V HN 0.286 nan 8.190 nan 0.000 0.451 140 L N -0.971 120.121 121.223 -0.219 0.000 2.093 140 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 140 L C 2.397 179.153 176.870 -0.189 0.000 1.085 140 L CA 1.247 55.958 54.840 -0.216 0.000 0.755 140 L CB -0.504 41.469 42.059 -0.143 0.000 0.904 140 L HN 0.290 nan 8.230 nan 0.000 0.435 141 L N -0.024 121.169 121.223 -0.051 0.000 2.042 141 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 141 L C 2.733 179.510 176.870 -0.155 0.000 1.076 141 L CA 1.554 56.351 54.840 -0.073 0.000 0.749 141 L CB -0.426 41.785 42.059 0.253 0.000 0.893 141 L HN 0.273 nan 8.230 nan 0.000 0.432 142 K N -0.687 119.616 120.400 -0.162 0.000 2.007 142 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 142 K C 2.416 178.890 176.600 -0.210 0.000 1.047 142 K CA 1.405 57.527 56.287 -0.275 0.000 0.937 142 K CB -0.062 32.254 32.500 -0.308 0.000 0.718 142 K HN 0.043 nan 8.250 nan 0.000 0.438 143 S N 0.656 116.253 115.700 -0.171 0.000 2.383 143 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 143 S C 1.666 176.170 174.600 -0.160 0.000 1.030 143 S CA 1.155 59.267 58.200 -0.147 0.000 1.002 143 S CB -0.139 62.983 63.200 -0.130 0.000 0.829 143 S HN 0.346 nan 8.310 nan 0.000 0.467 144 L N 0.700 121.800 121.223 -0.206 0.000 2.592 144 L HA 0.270 4.610 4.340 -0.000 0.000 0.227 144 L C 0.503 177.243 176.870 -0.216 0.000 1.127 144 L CA 0.084 54.791 54.840 -0.222 0.000 0.884 144 L CB -0.335 41.535 42.059 -0.315 0.000 1.065 144 L HN 0.315 nan 8.230 nan 0.000 0.457 145 Q N 0.663 120.340 119.800 -0.206 0.000 2.451 145 Q HA -0.164 4.176 4.340 -0.000 0.000 0.305 145 Q C -0.425 175.467 176.000 -0.180 0.000 1.345 145 Q CA 0.461 56.155 55.803 -0.181 0.000 0.854 145 Q CB -1.034 27.619 28.738 -0.142 0.000 1.162 145 Q HN 0.310 nan 8.270 nan 0.000 0.440 146 K N 1.326 121.589 120.400 -0.228 0.000 2.355 146 K HA 0.066 4.385 4.320 -0.000 0.000 0.270 146 K C 0.229 176.763 176.600 -0.110 0.000 1.003 146 K CA -0.281 55.871 56.287 -0.226 0.000 0.957 146 K CB 0.410 32.681 32.500 -0.381 0.000 0.939 146 K HN 0.156 nan 8.250 nan 0.000 0.482 147 D N 3.017 123.378 120.400 -0.064 0.000 2.389 147 D HA -0.048 4.592 4.640 -0.000 0.000 0.263 147 D C 0.963 177.271 176.300 0.013 0.000 1.255 147 D CA 0.138 54.135 54.000 -0.006 0.000 0.914 147 D CB 0.539 41.359 40.800 0.033 0.000 1.116 147 D HN 0.349 nan 8.370 nan 0.000 0.502 148 L N 3.987 125.191 121.223 -0.032 0.000 2.291 148 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 148 L C 2.065 178.887 176.870 -0.081 0.000 1.120 148 L CA 0.488 55.305 54.840 -0.039 0.000 0.799 148 L CB -0.318 41.704 42.059 -0.062 0.000 0.925 148 L HN 0.523 nan 8.230 nan 0.000 0.446 149 H N 0.211 119.312 119.070 0.053 0.000 2.428 149 H HA -0.066 4.490 4.556 -0.000 0.000 0.296 149 H C 1.944 177.301 175.328 0.048 0.000 1.062 149 H CA 1.050 57.120 56.048 0.037 0.000 1.350 149 H CB 0.227 30.002 29.762 0.022 0.000 1.403 149 H HN 0.472 nan 8.280 nan 0.000 0.533 150 E N 0.541 120.838 120.200 0.163 0.000 2.106 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 150 E C 2.067 178.767 176.600 0.166 0.000 0.984 150 E CA 0.683 57.167 56.400 0.139 0.000 0.806 150 E CB 0.166 29.934 29.700 0.112 0.000 0.750 150 E HN 0.300 nan 8.360 nan 0.000 0.458 151 E N 0.708 121.012 120.200 0.173 0.000 2.150 151 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 151 E C 1.906 178.638 176.600 0.221 0.000 0.985 151 E CA 0.932 57.486 56.400 0.257 0.000 0.814 151 E CB 0.045 29.903 29.700 0.263 0.000 0.752 151 E HN 0.075 nan 8.360 nan 0.000 0.466 152 M N 0.587 120.250 119.600 0.105 0.000 2.175 152 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 152 M C 1.467 177.758 176.300 -0.014 0.000 1.063 152 M CA 1.104 56.410 55.300 0.010 0.000 1.119 152 M CB -0.879 31.723 32.600 0.004 0.000 1.377 152 M HN 0.160 nan 8.290 nan 0.000 0.415 153 N N -0.420 118.314 118.700 0.057 0.000 2.244 153 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 153 N C 1.635 177.185 175.510 0.065 0.000 1.016 153 N CA 1.033 54.107 53.050 0.041 0.000 0.866 153 N CB -0.609 37.923 38.487 0.076 0.000 0.980 153 N HN 0.412 nan 8.380 nan 0.000 0.430 154 Y N 1.383 121.690 120.300 0.013 0.000 2.133 154 Y HA -0.075 4.475 4.550 -0.000 0.000 0.287 154 Y C 2.234 178.136 175.900 0.003 0.000 1.134 154 Y CA 0.961 59.075 58.100 0.024 0.000 1.133 154 Y CB -0.595 37.905 38.460 0.067 0.000 0.987 154 Y HN -0.103 nan 8.280 nan 0.000 0.502 155 I N 0.192 120.676 120.570 -0.144 0.000 2.454 155 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 155 I C 2.132 178.005 176.117 -0.406 0.000 1.156 155 I CA 1.888 63.004 61.300 -0.307 0.000 1.433 155 I CB -0.822 37.112 38.000 -0.110 0.000 1.082 155 I HN 0.319 nan 8.210 nan 0.000 0.432 156 T N 0.577 114.903 114.554 -0.380 0.000 2.708 156 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 156 T C 1.961 176.560 174.700 -0.169 0.000 1.037 156 T CA 1.560 63.398 62.100 -0.438 0.000 1.146 156 T CB -0.531 68.134 68.868 -0.338 0.000 0.865 156 T HN 0.497 nan 8.240 nan 0.000 0.435 157 A N 1.313 124.042 122.820 -0.152 0.000 1.930 157 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 157 A C 2.223 179.716 177.584 -0.152 0.000 1.175 157 A CA 0.965 52.943 52.037 -0.099 0.000 0.627 157 A CB -0.577 18.385 19.000 -0.064 0.000 0.815 157 A HN 0.376 nan 8.150 nan 0.000 0.443 158 I N 0.136 120.532 120.570 -0.291 0.000 2.179 158 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 158 I C 2.414 178.407 176.117 -0.207 0.000 1.088 158 I CA 1.296 62.432 61.300 -0.273 0.000 1.357 158 I CB -1.159 36.603 38.000 -0.397 0.000 1.051 158 I HN 0.307 nan 8.210 nan 0.000 0.409 159 I N 0.401 120.808 120.570 -0.271 0.000 2.286 159 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 159 I C 2.473 178.515 176.117 -0.125 0.000 1.115 159 I CA 1.004 62.120 61.300 -0.307 0.000 1.392 159 I CB -0.369 37.327 38.000 -0.506 0.000 1.065 159 I HN 0.217 nan 8.210 nan 0.000 0.418 160 E N 0.987 121.166 120.200 -0.035 0.000 2.118 160 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 160 E C 1.995 178.583 176.600 -0.019 0.000 0.992 160 E CA 1.412 57.808 56.400 -0.005 0.000 0.804 160 E CB -0.158 29.557 29.700 0.025 0.000 0.741 160 E HN 0.624 nan 8.360 nan 0.000 0.458 161 E N 0.210 120.390 120.200 -0.035 0.000 2.112 161 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 161 E C 0.549 177.143 176.600 -0.010 0.000 0.979 161 E CA 0.484 56.872 56.400 -0.019 0.000 0.814 161 E CB 0.177 29.862 29.700 -0.024 0.000 0.762 161 E HN 0.183 nan 8.360 nan 0.000 0.460 162 Q N 0.574 120.357 119.800 -0.028 0.000 3.122 162 Q HA 0.137 4.477 4.340 -0.000 0.000 0.282 162 Q C -2.142 173.848 176.000 -0.017 0.000 0.947 162 Q CA -1.234 54.565 55.803 -0.007 0.000 0.812 162 Q CB 1.440 30.180 28.738 0.003 0.000 1.333 162 Q HN 0.117 nan 8.270 nan 0.000 0.430 163 P HA -0.110 nan 4.420 nan 0.000 0.230 163 P C 0.225 177.720 177.300 0.324 0.000 1.158 163 P CA 0.802 64.011 63.100 0.182 0.000 0.769 163 P CB 0.346 32.155 31.700 0.181 0.000 0.807 164 K N -0.037 120.459 120.400 0.159 0.000 2.570 164 K HA 0.129 4.449 4.320 -0.000 0.000 0.210 164 K C 0.571 177.114 176.600 -0.096 0.000 1.048 164 K CA -0.300 56.066 56.287 0.132 0.000 1.167 164 K CB 0.042 32.633 32.500 0.151 0.000 0.892 164 K HN 0.028 nan 8.250 nan 0.000 0.480 165 N N 0.288 118.906 118.700 -0.137 0.000 2.421 165 N HA 0.069 4.809 4.740 -0.000 0.000 0.285 165 N C 0.309 175.677 175.510 -0.238 0.000 1.027 165 N CA -0.146 52.832 53.050 -0.120 0.000 0.918 165 N CB 0.762 39.235 38.487 -0.023 0.000 1.152 165 N HN -0.016 nan 8.380 nan 0.000 0.485 166 Y N 2.228 122.428 120.300 -0.166 0.000 2.200 166 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 166 Y C 2.099 177.966 175.900 -0.054 0.000 1.137 166 Y CA 1.303 59.354 58.100 -0.081 0.000 1.163 166 Y CB 0.184 38.657 38.460 0.022 0.000 0.988 166 Y HN 0.576 nan 8.280 nan 0.000 0.518 167 Q N -0.201 119.625 119.800 0.044 0.000 2.084 167 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 167 Q C 2.536 178.183 176.000 -0.588 0.000 0.978 167 Q CA 1.998 57.661 55.803 -0.235 0.000 0.844 167 Q CB -0.886 27.654 28.738 -0.330 0.000 0.898 167 Q HN 0.552 nan 8.270 nan 0.000 0.426 168 V N -3.218 116.350 119.914 -0.577 0.000 2.427 168 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 168 V C 1.611 177.396 176.094 -0.515 0.000 1.051 168 V CA 1.406 63.275 62.300 -0.719 0.000 1.048 168 V CB -1.014 30.474 31.823 -0.558 0.000 0.666 168 V HN 0.357 nan 8.190 nan 0.000 0.456 169 W N 0.162 121.294 121.300 -0.280 0.000 2.418 169 W HA 0.008 4.668 4.660 -0.000 0.000 0.292 169 W C 2.690 179.105 176.519 -0.173 0.000 1.213 169 W CA 1.511 58.718 57.345 -0.232 0.000 1.283 169 W CB -0.517 28.857 29.460 -0.142 0.000 1.119 169 W HN 0.409 nan 8.180 nan 0.000 0.542 170 H N -1.568 117.502 119.070 -0.000 0.000 2.389 170 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 170 H C 2.048 177.280 175.328 -0.160 0.000 1.081 170 H CA 2.373 58.381 56.048 -0.066 0.000 1.345 170 H CB -0.437 29.300 29.762 -0.041 0.000 1.393 170 H HN 0.161 nan 8.280 nan 0.000 0.520 171 H N 0.177 119.022 119.070 -0.376 0.000 2.353 171 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 171 H C 2.610 177.702 175.328 -0.393 0.000 1.090 171 H CA 1.984 57.770 56.048 -0.437 0.000 1.327 171 H CB -0.056 29.370 29.762 -0.561 0.000 1.383 171 H HN 0.243 nan 8.280 nan 0.000 0.508 172 R N 0.246 120.559 120.500 -0.312 0.000 2.081 172 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 172 R C 2.565 178.756 176.300 -0.182 0.000 1.131 172 R CA 1.678 57.604 56.100 -0.290 0.000 0.960 172 R CB -0.184 29.901 30.300 -0.358 0.000 0.856 172 R HN 0.332 nan 8.270 nan 0.000 0.436 173 R N 0.093 120.502 120.500 -0.150 0.000 2.091 173 R HA -0.111 4.228 4.340 -0.000 0.000 0.238 173 R C 1.997 178.062 176.300 -0.392 0.000 1.136 173 R CA 1.779 57.749 56.100 -0.217 0.000 0.959 173 R CB -0.283 29.714 30.300 -0.505 0.000 0.856 173 R HN 0.133 nan 8.270 nan 0.000 0.437 174 V N 1.508 121.049 119.914 -0.622 0.000 2.343 174 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 174 V C 2.399 177.995 176.094 -0.829 0.000 1.051 174 V CA 1.815 63.626 62.300 -0.816 0.000 1.036 174 V CB -0.414 30.772 31.823 -1.061 0.000 0.654 174 V HN 0.347 nan 8.190 nan 0.000 0.451 175 L N -0.532 120.303 121.223 -0.646 0.000 2.046 175 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 175 L C 2.475 179.304 176.870 -0.070 0.000 1.077 175 L CA 1.156 55.789 54.840 -0.346 0.000 0.747 175 L CB -0.740 41.152 42.059 -0.279 0.000 0.896 175 L HN 0.195 nan 8.230 nan 0.000 0.432 176 V N -0.165 119.753 119.914 0.007 0.000 2.407 176 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 176 V C 2.365 178.649 176.094 0.316 0.000 1.055 176 V CA 1.745 64.150 62.300 0.176 0.000 1.049 176 V CB -0.475 31.559 31.823 0.352 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -1.065 119.319 120.200 0.307 0.000 2.072 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 177 E C 2.128 178.940 176.600 0.352 0.000 0.985 177 E CA 1.488 58.103 56.400 0.358 0.000 0.801 177 E CB -0.162 29.657 29.700 0.198 0.000 0.750 177 E HN 0.644 nan 8.360 nan 0.000 0.452 178 W N 0.659 122.004 121.300 0.075 0.000 2.358 178 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 178 W C 1.933 178.464 176.519 0.021 0.000 1.208 178 W CA 0.695 58.055 57.345 0.024 0.000 1.274 178 W CB -0.719 28.721 29.460 -0.032 0.000 1.138 178 W HN 0.105 nan 8.180 nan 0.000 0.515 179 L N -0.082 121.291 121.223 0.249 0.000 2.341 179 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 179 L C 0.933 177.890 176.870 0.145 0.000 1.115 179 L CA 0.376 55.288 54.840 0.120 0.000 0.820 179 L CB -0.395 41.672 42.059 0.014 0.000 0.944 179 L HN -0.183 nan 8.230 nan 0.000 0.452 180 R N 0.742 121.378 120.500 0.227 0.000 3.641 180 R HA -0.200 4.140 4.340 -0.000 0.000 0.286 180 R C -0.446 175.936 176.300 0.137 0.000 1.153 180 R CA 0.692 56.978 56.100 0.310 0.000 0.775 180 R CB -2.622 27.828 30.300 0.250 0.000 1.215 180 R HN 0.382 nan 8.270 nan 0.000 0.474 181 D N -0.059 120.330 120.400 -0.018 0.000 2.440 181 D HA 0.312 4.952 4.640 -0.000 0.000 0.252 181 D C -1.566 174.546 176.300 -0.314 0.000 1.180 181 D CA -1.926 51.995 54.000 -0.131 0.000 0.894 181 D CB 1.230 42.044 40.800 0.024 0.000 1.111 181 D HN -0.039 nan 8.370 nan 0.000 0.544 182 P HA 0.035 nan 4.420 nan 0.000 0.267 182 P C 0.979 178.101 177.300 -0.297 0.000 1.289 182 P CA 0.034 62.768 63.100 -0.611 0.000 0.866 182 P CB 0.334 31.321 31.700 -1.189 0.000 1.309 183 S N 0.467 116.048 115.700 -0.199 0.000 2.420 183 S HA -0.227 4.243 4.470 -0.000 0.000 0.237 183 S C 1.842 176.400 174.600 -0.070 0.000 1.023 183 S CA 1.217 59.349 58.200 -0.114 0.000 0.991 183 S CB -0.983 62.172 63.200 -0.074 0.000 0.792 183 S HN 0.272 nan 8.310 nan 0.000 0.488 184 Q N -0.289 119.481 119.800 -0.049 0.000 2.384 184 Q HA 0.145 4.485 4.340 -0.000 0.000 0.207 184 Q C 1.745 177.778 176.000 0.054 0.000 0.904 184 Q CA 0.114 55.916 55.803 -0.001 0.000 0.933 184 Q CB 0.159 28.895 28.738 -0.003 0.000 1.077 184 Q HN 0.505 nan 8.270 nan 0.000 0.522 185 E N 1.355 121.576 120.200 0.035 0.000 2.023 185 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 185 E C 2.029 178.696 176.600 0.112 0.000 1.003 185 E CA 1.093 57.573 56.400 0.133 0.000 0.809 185 E CB -0.349 29.393 29.700 0.069 0.000 0.755 185 E HN 0.357 nan 8.360 nan 0.000 0.449 186 L N 0.739 121.948 121.223 -0.023 0.000 2.079 186 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 186 L C 2.676 179.470 176.870 -0.126 0.000 1.081 186 L CA 1.477 56.248 54.840 -0.114 0.000 0.752 186 L CB -0.442 41.515 42.059 -0.170 0.000 0.896 186 L HN 0.213 nan 8.230 nan 0.000 0.433 187 E N 0.150 120.320 120.200 -0.050 0.000 2.072 187 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 187 E C 2.177 178.780 176.600 0.006 0.000 0.982 187 E CA 0.965 57.343 56.400 -0.037 0.000 0.803 187 E CB -0.084 29.616 29.700 -0.001 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.580 121.505 119.950 -0.041 0.000 2.102 188 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 188 F C 1.910 177.711 175.800 0.002 0.000 1.105 188 F CA 1.548 59.536 58.000 -0.019 0.000 1.239 188 F CB -0.298 38.697 39.000 -0.009 0.000 0.991 188 F HN -0.007 nan 8.300 nan 0.000 0.474 189 I N 0.578 121.051 120.570 -0.161 0.000 2.226 189 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 189 I C 2.704 178.637 176.117 -0.308 0.000 1.100 189 I CA 1.219 62.377 61.300 -0.237 0.000 1.374 189 I CB -1.068 36.903 38.000 -0.049 0.000 1.057 189 I HN 0.271 nan 8.210 nan 0.000 0.413 190 A N 0.398 123.065 122.820 -0.255 0.000 1.978 190 A HA -0.307 4.012 4.320 -0.000 0.000 0.220 190 A C 1.983 179.489 177.584 -0.129 0.000 1.170 190 A CA 2.382 54.316 52.037 -0.172 0.000 0.636 190 A CB -0.704 18.192 19.000 -0.174 0.000 0.810 190 A HN 0.480 nan 8.150 nan 0.000 0.448 191 D N -0.555 119.731 120.400 -0.191 0.000 2.149 191 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 191 D C 1.744 177.924 176.300 -0.200 0.000 0.972 191 D CA 1.025 54.926 54.000 -0.164 0.000 0.835 191 D CB -0.069 40.636 40.800 -0.157 0.000 0.966 191 D HN 0.288 nan 8.370 nan 0.000 0.476 192 I N 0.569 120.942 120.570 -0.329 0.000 2.226 192 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 192 I C 2.280 178.309 176.117 -0.148 0.000 1.100 192 I CA 0.908 62.064 61.300 -0.240 0.000 1.374 192 I CB -0.988 36.872 38.000 -0.235 0.000 1.057 192 I HN 0.229 nan 8.210 nan 0.000 0.413 193 L N 0.427 121.535 121.223 -0.191 0.000 2.362 193 L HA -0.171 4.169 4.340 -0.000 0.000 0.219 193 L C 2.057 178.891 176.870 -0.060 0.000 1.134 193 L CA 0.831 55.573 54.840 -0.164 0.000 0.807 193 L CB -0.679 41.213 42.059 -0.279 0.000 0.927 193 L HN 0.304 nan 8.230 nan 0.000 0.447 194 N N -0.090 118.579 118.700 -0.051 0.000 2.396 194 N HA -0.161 4.578 4.740 -0.000 0.000 0.180 194 N C 1.829 177.331 175.510 -0.013 0.000 1.028 194 N CA 1.006 54.045 53.050 -0.018 0.000 0.893 194 N CB 0.206 38.683 38.487 -0.017 0.000 0.967 194 N HN 0.355 nan 8.380 nan 0.000 0.440 195 Q N -1.436 118.350 119.800 -0.023 0.000 2.297 195 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 195 Q C -0.516 175.490 176.000 0.010 0.000 0.931 195 Q CA 0.678 56.477 55.803 -0.007 0.000 0.885 195 Q CB 0.541 29.271 28.738 -0.013 0.000 0.991 195 Q HN 0.197 nan 8.270 nan 0.000 0.498 196 D N -1.022 119.384 120.400 0.010 0.000 2.323 196 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 196 D C -0.368 175.958 176.300 0.043 0.000 1.347 196 D CA -0.237 53.785 54.000 0.037 0.000 0.988 196 D CB 1.056 41.886 40.800 0.051 0.000 1.314 196 D HN 0.060 nan 8.370 nan 0.000 0.564 197 A N 3.551 126.416 122.820 0.075 0.000 2.225 197 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 197 A C 1.336 179.115 177.584 0.324 0.000 1.164 197 A CA 0.923 53.045 52.037 0.141 0.000 0.710 197 A CB -0.009 19.068 19.000 0.129 0.000 0.780 197 A HN 0.470 nan 8.150 nan 0.000 0.473 198 K N -0.092 120.458 120.400 0.251 0.000 2.438 198 K HA 0.090 4.409 4.320 -0.000 0.000 0.205 198 K C 0.017 176.786 176.600 0.281 0.000 1.033 198 K CA -0.423 56.054 56.287 0.317 0.000 1.089 198 K CB 0.241 32.852 32.500 0.185 0.000 0.857 198 K HN 0.298 nan 8.250 nan 0.000 0.522 199 N N 1.468 120.271 118.700 0.171 0.000 2.417 199 N HA -0.116 4.624 4.740 -0.000 0.000 0.272 199 N C 0.501 176.070 175.510 0.099 0.000 1.304 199 N CA 0.469 53.578 53.050 0.098 0.000 0.906 199 N CB 0.279 38.777 38.487 0.018 0.000 1.135 199 N HN 0.198 nan 8.380 nan 0.000 0.483 200 Y N 4.800 125.065 120.300 -0.057 0.000 2.128 200 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 200 Y C 2.132 177.835 175.900 -0.329 0.000 1.154 200 Y CA 1.722 59.728 58.100 -0.156 0.000 1.149 200 Y CB 0.018 38.295 38.460 -0.305 0.000 0.976 200 Y HN 0.708 nan 8.280 nan 0.000 0.505 201 H N -1.125 117.819 119.070 -0.210 0.000 2.387 201 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 201 H C 2.311 176.963 175.328 -1.127 0.000 1.090 201 H CA 1.203 56.845 56.048 -0.677 0.000 1.332 201 H CB -0.643 28.509 29.762 -1.017 0.000 1.386 201 H HN 0.497 nan 8.280 nan 0.000 0.516 202 A N 0.796 123.054 122.820 -0.936 0.000 1.873 202 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 202 A C 2.298 179.564 177.584 -0.531 0.000 1.186 202 A CA 1.169 52.634 52.037 -0.952 0.000 0.616 202 A CB -1.156 17.516 19.000 -0.547 0.000 0.823 202 A HN 0.429 nan 8.150 nan 0.000 0.442 203 W N -0.308 120.788 121.300 -0.341 0.000 2.363 203 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 203 W C 2.658 178.984 176.519 -0.321 0.000 1.212 203 W CA 1.416 58.586 57.345 -0.293 0.000 1.260 203 W CB -0.120 29.137 29.460 -0.339 0.000 1.131 203 W HN 0.487 nan 8.180 nan 0.000 0.530 204 Q N -0.527 119.186 119.800 -0.145 0.000 2.079 204 Q HA -0.289 4.051 4.340 -0.000 0.000 0.200 204 Q C 2.075 178.088 176.000 0.021 0.000 0.974 204 Q CA 1.969 57.706 55.803 -0.111 0.000 0.840 204 Q CB -0.338 28.344 28.738 -0.093 0.000 0.898 204 Q HN 0.385 nan 8.270 nan 0.000 0.430 205 H N 0.003 119.011 119.070 -0.103 0.000 2.389 205 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 205 H C 2.061 177.499 175.328 0.182 0.000 1.081 205 H CA 1.820 57.937 56.048 0.114 0.000 1.345 205 H CB 0.141 29.964 29.762 0.101 0.000 1.393 205 H HN 0.102 nan 8.280 nan 0.000 0.520 206 R N 0.036 120.564 120.500 0.047 0.000 2.081 206 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 206 R C 2.246 178.514 176.300 -0.053 0.000 1.131 206 R CA 1.807 57.897 56.100 -0.017 0.000 0.960 206 R CB 0.029 30.305 30.300 -0.039 0.000 0.856 206 R HN 0.525 nan 8.270 nan 0.000 0.436 207 Q N -1.044 118.694 119.800 -0.103 0.000 2.119 207 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 207 Q C 1.725 177.724 176.000 -0.003 0.000 0.972 207 Q CA 1.624 57.271 55.803 -0.260 0.000 0.847 207 Q CB -0.255 28.084 28.738 -0.664 0.000 0.903 207 Q HN 0.458 nan 8.270 nan 0.000 0.433 208 W N 1.068 122.309 121.300 -0.098 0.000 2.354 208 W HA -0.205 4.455 4.660 -0.000 0.000 0.315 208 W C 1.852 178.345 176.519 -0.043 0.000 1.206 208 W CA 1.370 58.688 57.345 -0.046 0.000 1.290 208 W CB -0.491 28.934 29.460 -0.058 0.000 1.152 208 W HN -0.179 nan 8.180 nan 0.000 0.489 209 V N 1.548 121.210 119.914 -0.421 0.000 2.287 209 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 209 V C 2.331 178.202 176.094 -0.372 0.000 1.053 209 V CA 2.293 64.264 62.300 -0.549 0.000 1.027 209 V CB -1.018 30.623 31.823 -0.304 0.000 0.646 209 V HN 0.245 nan 8.190 nan 0.000 0.447 210 I N -0.378 119.986 120.570 -0.342 0.000 2.226 210 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 210 I C 2.655 178.328 176.117 -0.740 0.000 1.100 210 I CA 2.046 63.027 61.300 -0.531 0.000 1.374 210 I CB -0.324 37.358 38.000 -0.530 0.000 1.057 210 I HN 0.375 nan 8.210 nan 0.000 0.413 211 Q N 0.758 120.282 119.800 -0.460 0.000 2.083 211 Q HA -0.259 4.081 4.340 -0.000 0.000 0.198 211 Q C 2.069 177.946 176.000 -0.205 0.000 0.969 211 Q CA 1.614 57.305 55.803 -0.186 0.000 0.838 211 Q CB 0.076 28.910 28.738 0.159 0.000 0.900 211 Q HN 0.313 nan 8.270 nan 0.000 0.436 212 E N -0.493 119.439 120.200 -0.447 0.000 2.106 212 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 212 E C 0.486 176.640 176.600 -0.743 0.000 0.984 212 E CA 1.253 57.265 56.400 -0.646 0.000 0.806 212 E CB -0.025 28.996 29.700 -1.131 0.000 0.750 212 E HN 0.453 nan 8.360 nan 0.000 0.458 213 F N 0.506 120.237 119.950 -0.365 0.000 2.639 213 F HA 0.370 4.896 4.527 -0.000 0.000 0.302 213 F C -0.070 175.613 175.800 -0.194 0.000 1.097 213 F CA -0.317 57.534 58.000 -0.247 0.000 1.294 213 F CB 0.256 39.094 39.000 -0.270 0.000 1.027 213 F HN -0.210 nan 8.300 nan 0.000 0.550 214 K N 1.249 121.584 120.400 -0.108 0.000 3.257 214 K HA -0.204 4.116 4.320 -0.000 0.000 0.270 214 K C -0.383 176.136 176.600 -0.135 0.000 0.984 214 K CA 0.287 56.541 56.287 -0.055 0.000 0.739 214 K CB -1.932 30.654 32.500 0.143 0.000 1.351 214 K HN 0.390 nan 8.250 nan 0.000 0.463 215 L N 0.099 121.094 121.223 -0.379 0.000 2.923 215 L HA 0.166 4.506 4.340 -0.000 0.000 0.231 215 L C 0.973 177.680 176.870 -0.271 0.000 1.300 215 L CA -0.474 54.223 54.840 -0.238 0.000 1.184 215 L CB -0.346 41.592 42.059 -0.202 0.000 1.511 215 L HN 0.335 nan 8.230 nan 0.000 0.448 216 W N -0.776 120.518 121.300 -0.010 0.000 2.576 216 W HA -0.011 4.649 4.660 -0.000 0.000 0.270 216 W C 1.832 178.339 176.519 -0.019 0.000 1.255 216 W CA -0.168 57.165 57.345 -0.020 0.000 1.314 216 W CB -0.029 29.394 29.460 -0.061 0.000 1.101 216 W HN 0.323 nan 8.180 nan 0.000 0.595 217 D N 0.587 121.099 120.400 0.187 0.000 2.218 217 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 217 D C 1.229 177.572 176.300 0.072 0.000 1.007 217 D CA 1.487 55.548 54.000 0.102 0.000 0.879 217 D CB -0.500 40.337 40.800 0.062 0.000 0.918 217 D HN 0.264 nan 8.370 nan 0.000 0.449 218 N N -0.287 118.451 118.700 0.062 0.000 2.177 218 N HA -0.008 4.732 4.740 -0.000 0.000 0.218 218 N C 1.082 176.648 175.510 0.094 0.000 1.182 218 N CA -0.006 53.078 53.050 0.056 0.000 0.882 218 N CB 1.046 39.549 38.487 0.027 0.000 1.052 218 N HN 0.106 nan 8.380 nan 0.000 0.519 219 E N 1.074 121.348 120.200 0.125 0.000 2.152 219 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 219 E C 1.700 178.417 176.600 0.194 0.000 0.983 219 E CA 0.515 57.031 56.400 0.194 0.000 0.818 219 E CB -0.010 29.828 29.700 0.231 0.000 0.758 219 E HN 0.118 nan 8.360 nan 0.000 0.467 220 L N 0.892 122.182 121.223 0.112 0.000 2.093 220 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 220 L C 2.313 179.185 176.870 0.003 0.000 1.085 220 L CA 1.931 56.789 54.840 0.030 0.000 0.755 220 L CB -0.586 41.457 42.059 -0.027 0.000 0.904 220 L HN 0.262 nan 8.230 nan 0.000 0.435 221 Q N -2.050 117.774 119.800 0.039 0.000 2.119 221 Q HA -0.279 4.061 4.340 -0.000 0.000 0.201 221 Q C 2.210 178.253 176.000 0.072 0.000 0.972 221 Q CA 1.763 57.583 55.803 0.029 0.000 0.847 221 Q CB -0.367 28.396 28.738 0.042 0.000 0.903 221 Q HN 0.614 nan 8.270 nan 0.000 0.433 222 Y N 0.276 120.577 120.300 0.002 0.000 2.200 222 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 222 Y C 1.978 177.892 175.900 0.024 0.000 1.137 222 Y CA 1.314 59.427 58.100 0.022 0.000 1.163 222 Y CB -0.354 38.137 38.460 0.051 0.000 0.988 222 Y HN -0.048 nan 8.280 nan 0.000 0.518 223 V N 0.591 120.503 119.914 -0.004 0.000 2.287 223 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 223 V C 2.091 178.043 176.094 -0.237 0.000 1.053 223 V CA 2.318 64.532 62.300 -0.143 0.000 1.027 223 V CB -0.660 31.101 31.823 -0.104 0.000 0.646 223 V HN 0.377 nan 8.190 nan 0.000 0.447 224 D N -0.685 119.599 120.400 -0.193 0.000 2.149 224 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 224 D C 2.186 178.396 176.300 -0.149 0.000 0.990 224 D CA 1.439 55.323 54.000 -0.192 0.000 0.839 224 D CB -0.186 40.518 40.800 -0.160 0.000 0.948 224 D HN 0.433 nan 8.370 nan 0.000 0.460 225 Q N 0.555 120.269 119.800 -0.143 0.000 2.079 225 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 225 Q C 2.198 178.098 176.000 -0.166 0.000 0.974 225 Q CA 0.990 56.718 55.803 -0.126 0.000 0.840 225 Q CB -0.388 28.293 28.738 -0.095 0.000 0.898 225 Q HN 0.292 nan 8.270 nan 0.000 0.430 226 L N -0.327 120.736 121.223 -0.266 0.000 2.141 226 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 226 L C 2.207 178.976 176.870 -0.169 0.000 1.094 226 L CA 0.686 55.390 54.840 -0.227 0.000 0.763 226 L CB -0.389 41.504 42.059 -0.277 0.000 0.908 226 L HN 0.271 nan 8.230 nan 0.000 0.437 227 L N -0.078 121.017 121.223 -0.214 0.000 2.217 227 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 227 L C 2.658 179.464 176.870 -0.105 0.000 1.107 227 L CA 0.944 55.652 54.840 -0.219 0.000 0.783 227 L CB -0.340 41.511 42.059 -0.347 0.000 0.919 227 L HN 0.267 nan 8.230 nan 0.000 0.442 228 K N 0.581 120.931 120.400 -0.083 0.000 2.103 228 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 228 K C 1.809 178.390 176.600 -0.032 0.000 1.052 228 K CA 1.272 57.534 56.287 -0.041 0.000 0.945 228 K CB 0.142 32.621 32.500 -0.035 0.000 0.722 228 K HN 0.310 nan 8.250 nan 0.000 0.443 229 E N -0.092 120.082 120.200 -0.043 0.000 2.072 229 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 229 E C -0.065 176.530 176.600 -0.008 0.000 0.985 229 E CA 0.875 57.260 56.400 -0.025 0.000 0.801 229 E CB 0.244 29.924 29.700 -0.032 0.000 0.750 229 E HN 0.158 nan 8.360 nan 0.000 0.452 230 D N -0.545 119.848 120.400 -0.012 0.000 2.319 230 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 230 D C -0.101 176.215 176.300 0.027 0.000 1.353 230 D CA -0.175 53.836 54.000 0.017 0.000 0.992 230 D CB 1.453 42.271 40.800 0.031 0.000 1.368 230 D HN -0.101 nan 8.370 nan 0.000 0.564 231 V N 4.574 124.520 119.914 0.053 0.000 3.078 231 V HA -0.028 4.091 4.120 -0.000 0.000 0.265 231 V C 1.620 177.889 176.094 0.291 0.000 1.122 231 V CA 1.451 63.827 62.300 0.127 0.000 1.141 231 V CB -0.312 31.583 31.823 0.119 0.000 0.735 231 V HN 0.400 nan 8.190 nan 0.000 0.498 232 R N 0.433 121.041 120.500 0.179 0.000 2.317 232 R HA 0.132 4.472 4.340 -0.000 0.000 0.208 232 R C 0.690 177.095 176.300 0.175 0.000 0.914 232 R CA -0.150 56.052 56.100 0.170 0.000 1.060 232 R CB -0.193 30.165 30.300 0.095 0.000 1.015 232 R HN 0.339 nan 8.270 nan 0.000 0.498 233 N N 1.724 120.524 118.700 0.167 0.000 2.421 233 N HA -0.057 4.683 4.740 -0.000 0.000 0.260 233 N C 0.402 176.013 175.510 0.168 0.000 1.173 233 N CA 0.192 53.312 53.050 0.116 0.000 0.960 233 N CB 0.489 39.007 38.487 0.051 0.000 1.273 233 N HN 0.033 nan 8.380 nan 0.000 0.497 234 N N 1.639 120.428 118.700 0.148 0.000 2.205 234 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 234 N C 1.086 176.597 175.510 0.002 0.000 1.015 234 N CA 1.254 54.388 53.050 0.140 0.000 0.862 234 N CB 0.224 38.748 38.487 0.062 0.000 0.986 234 N HN 0.362 nan 8.380 nan 0.000 0.429 235 S N -1.083 114.529 115.700 -0.147 0.000 2.399 235 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 235 S C 1.900 176.033 174.600 -0.780 0.000 1.022 235 S CA 0.848 58.740 58.200 -0.514 0.000 0.983 235 S CB -0.104 62.712 63.200 -0.640 0.000 0.803 235 S HN 0.186 nan 8.310 nan 0.000 0.480 236 V N -0.383 119.237 119.914 -0.489 0.000 2.488 236 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 236 V C 1.791 177.667 176.094 -0.363 0.000 1.046 236 V CA 1.094 63.094 62.300 -0.499 0.000 1.053 236 V CB -0.737 30.883 31.823 -0.339 0.000 0.679 236 V HN 0.569 nan 8.190 nan 0.000 0.458 237 W N 0.678 121.842 121.300 -0.227 0.000 2.402 237 W HA -0.138 4.522 4.660 -0.000 0.000 0.286 237 W C 2.486 178.958 176.519 -0.078 0.000 1.221 237 W CA 1.599 58.825 57.345 -0.197 0.000 1.257 237 W CB -0.498 28.873 29.460 -0.148 0.000 1.120 237 W HN 0.307 nan 8.180 nan 0.000 0.551 238 N N 0.298 119.055 118.700 0.096 0.000 2.188 238 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 238 N C 1.725 177.298 175.510 0.105 0.000 1.018 238 N CA 1.661 54.766 53.050 0.091 0.000 0.858 238 N CB -0.325 38.117 38.487 -0.076 0.000 0.989 238 N HN 0.030 nan 8.380 nan 0.000 0.426 239 Q N 0.593 120.321 119.800 -0.120 0.000 2.167 239 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 239 Q C 2.065 178.190 176.000 0.208 0.000 0.970 239 Q CA 1.221 57.030 55.803 0.010 0.000 0.855 239 Q CB -0.179 28.424 28.738 -0.225 0.000 0.911 239 Q HN 0.343 nan 8.270 nan 0.000 0.438 240 R N -1.286 119.267 120.500 0.089 0.000 2.073 240 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 240 R C 2.031 178.514 176.300 0.304 0.000 1.134 240 R CA 1.628 57.781 56.100 0.088 0.000 0.952 240 R CB -0.494 29.721 30.300 -0.141 0.000 0.850 240 R HN 0.433 nan 8.270 nan 0.000 0.433 241 Y N 0.180 120.726 120.300 0.410 0.000 2.181 241 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 241 Y C 1.929 178.065 175.900 0.395 0.000 1.146 241 Y CA 1.969 60.388 58.100 0.532 0.000 1.164 241 Y CB -0.426 38.314 38.460 0.466 0.000 0.982 241 Y HN 0.154 nan 8.280 nan 0.000 0.515 242 F N -0.216 119.958 119.950 0.372 0.000 2.095 242 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 242 F C 2.059 178.000 175.800 0.235 0.000 1.104 242 F CA 2.005 60.186 58.000 0.303 0.000 1.232 242 F CB -0.924 38.235 39.000 0.265 0.000 0.987 242 F HN -0.105 nan 8.300 nan 0.000 0.475 243 V N 0.994 121.000 119.914 0.154 0.000 2.295 243 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 243 V C 2.472 178.435 176.094 -0.218 0.000 1.049 243 V CA 2.247 64.565 62.300 0.031 0.000 1.024 243 V CB -0.647 31.282 31.823 0.178 0.000 0.648 243 V HN 0.397 nan 8.190 nan 0.000 0.447 244 I N 1.066 121.503 120.570 -0.221 0.000 2.202 244 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 244 I C 2.698 178.483 176.117 -0.554 0.000 1.091 244 I CA 1.759 62.792 61.300 -0.446 0.000 1.368 244 I CB -0.568 37.058 38.000 -0.623 0.000 1.058 244 I HN 0.472 nan 8.210 nan 0.000 0.410 245 S N 0.633 116.058 115.700 -0.458 0.000 2.419 245 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 245 S C 1.479 175.875 174.600 -0.340 0.000 1.016 245 S CA 1.670 59.678 58.200 -0.321 0.000 0.974 245 S CB -0.746 62.329 63.200 -0.209 0.000 0.786 245 S HN 0.490 nan 8.310 nan 0.000 0.492 246 N N 0.808 119.200 118.700 -0.514 0.000 2.353 246 N HA 0.135 4.874 4.740 -0.000 0.000 0.185 246 N C 1.371 176.322 175.510 -0.931 0.000 1.098 246 N CA 0.899 53.501 53.050 -0.748 0.000 0.872 246 N CB 0.458 38.271 38.487 -1.123 0.000 0.970 246 N HN 0.751 nan 8.380 nan 0.000 0.467 247 T N -3.480 110.644 114.554 -0.717 0.000 3.556 247 T HA 0.011 4.361 4.350 -0.000 0.000 0.204 247 T C 2.049 176.517 174.700 -0.388 0.000 0.896 247 T CA 0.846 62.591 62.100 -0.593 0.000 1.380 247 T CB -0.906 67.681 68.868 -0.467 0.000 1.584 247 T HN 0.046 nan 8.240 nan 0.000 0.411 248 T N -0.615 113.738 114.554 -0.336 0.000 2.942 248 T HA 0.449 4.799 4.350 -0.000 0.000 0.265 248 T C 1.444 175.987 174.700 -0.262 0.000 1.062 248 T CA 0.695 62.636 62.100 -0.264 0.000 1.139 248 T CB -1.137 67.585 68.868 -0.243 0.000 0.883 248 T HN 1.557 nan 8.240 nan 0.000 0.468 249 G N 0.298 108.890 108.800 -0.347 0.000 2.756 249 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.678 249 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.678 249 G C -0.279 174.420 174.900 -0.334 0.000 1.349 249 G CA -0.229 44.706 45.100 -0.275 0.000 0.847 249 G HN 0.333 nan 8.290 nan 0.000 0.548 250 Y N 0.348 120.579 120.300 -0.115 0.000 2.458 250 Y HA 0.211 4.761 4.550 -0.000 0.000 0.256 250 Y C 2.431 178.314 175.900 -0.028 0.000 1.159 250 Y CA 0.262 58.317 58.100 -0.076 0.000 1.261 250 Y CB 0.472 38.886 38.460 -0.076 0.000 1.119 250 Y HN 0.454 nan 8.280 nan 0.000 0.524 251 N N 0.072 118.823 118.700 0.084 0.000 2.409 251 N HA -0.121 4.619 4.740 -0.000 0.000 0.179 251 N C 0.207 175.739 175.510 0.037 0.000 1.032 251 N CA 0.762 53.851 53.050 0.064 0.000 0.898 251 N CB -0.095 38.414 38.487 0.036 0.000 0.971 251 N HN 0.292 nan 8.380 nan 0.000 0.441 252 D N 1.366 121.767 120.400 0.002 0.000 2.363 252 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 252 D C 0.892 177.202 176.300 0.017 0.000 1.258 252 D CA 0.002 53.995 54.000 -0.011 0.000 0.907 252 D CB 0.620 41.390 40.800 -0.051 0.000 1.107 252 D HN 0.093 nan 8.370 nan 0.000 0.495 253 R N 2.954 123.473 120.500 0.032 0.000 2.152 253 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 253 R C 1.906 178.231 176.300 0.042 0.000 1.117 253 R CA 1.276 57.408 56.100 0.054 0.000 0.981 253 R CB -0.020 30.313 30.300 0.054 0.000 0.870 253 R HN 0.476 nan 8.270 nan 0.000 0.451 254 A N 0.623 123.453 122.820 0.017 0.000 1.897 254 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 254 A C 2.321 179.908 177.584 0.005 0.000 1.181 254 A CA 1.043 53.086 52.037 0.010 0.000 0.620 254 A CB -0.319 18.678 19.000 -0.005 0.000 0.821 254 A HN 0.093 nan 8.150 nan 0.000 0.443 255 V N -0.248 119.657 119.914 -0.015 0.000 2.307 255 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 255 V C 2.485 178.590 176.094 0.018 0.000 1.045 255 V CA 1.917 64.192 62.300 -0.041 0.000 1.024 255 V CB -0.769 30.981 31.823 -0.121 0.000 0.651 255 V HN 0.576 nan 8.190 nan 0.000 0.449 256 L N 0.562 121.824 121.223 0.066 0.000 2.042 256 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 256 L C 2.448 179.375 176.870 0.095 0.000 1.076 256 L CA 2.399 57.319 54.840 0.133 0.000 0.749 256 L CB -0.730 41.415 42.059 0.143 0.000 0.893 256 L HN 0.429 nan 8.230 nan 0.000 0.432 257 E N -0.121 120.122 120.200 0.072 0.000 2.077 257 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 257 E C 2.437 179.075 176.600 0.064 0.000 0.989 257 E CA 1.533 57.968 56.400 0.060 0.000 0.800 257 E CB -0.349 29.381 29.700 0.051 0.000 0.746 257 E HN 0.453 nan 8.360 nan 0.000 0.452 258 R N 0.089 120.625 120.500 0.060 0.000 2.081 258 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 258 R C 1.847 178.224 176.300 0.128 0.000 1.131 258 R CA 1.627 57.767 56.100 0.067 0.000 0.960 258 R CB -0.113 30.202 30.300 0.025 0.000 0.856 258 R HN 0.144 nan 8.270 nan 0.000 0.436 259 E N 0.138 120.432 120.200 0.157 0.000 2.072 259 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 259 E C 2.100 178.875 176.600 0.292 0.000 0.985 259 E CA 1.033 57.607 56.400 0.289 0.000 0.801 259 E CB -0.193 29.730 29.700 0.371 0.000 0.750 259 E HN 0.196 nan 8.360 nan 0.000 0.452 260 V N 1.868 121.871 119.914 0.148 0.000 2.358 260 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 260 V C 2.477 178.599 176.094 0.046 0.000 1.047 260 V CA 1.473 63.806 62.300 0.055 0.000 1.035 260 V CB -0.382 31.423 31.823 -0.030 0.000 0.658 260 V HN 0.209 nan 8.190 nan 0.000 0.452 261 Q N -0.963 118.879 119.800 0.070 0.000 2.050 261 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 261 Q C 2.158 178.202 176.000 0.073 0.000 0.980 261 Q CA 2.085 57.916 55.803 0.046 0.000 0.840 261 Q CB -0.519 28.253 28.738 0.056 0.000 0.898 261 Q HN 0.782 nan 8.270 nan 0.000 0.424 262 Y N 1.806 122.127 120.300 0.035 0.000 2.128 262 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 262 Y C 2.295 178.240 175.900 0.076 0.000 1.154 262 Y CA 2.134 60.262 58.100 0.048 0.000 1.149 262 Y CB -0.459 38.040 38.460 0.066 0.000 0.976 262 Y HN 0.062 nan 8.280 nan 0.000 0.505 263 T N 1.291 115.925 114.554 0.134 0.000 2.746 263 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 263 T C 2.051 176.617 174.700 -0.223 0.000 1.039 263 T CA 1.762 63.880 62.100 0.030 0.000 1.142 263 T CB -0.577 68.414 68.868 0.204 0.000 0.866 263 T HN 0.323 nan 8.240 nan 0.000 0.444 264 L N 0.707 121.804 121.223 -0.211 0.000 2.131 264 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 264 L C 2.802 179.509 176.870 -0.271 0.000 1.092 264 L CA 1.135 55.796 54.840 -0.298 0.000 0.759 264 L CB -0.395 41.528 42.059 -0.227 0.000 0.903 264 L HN 0.214 nan 8.230 nan 0.000 0.435 265 E N 0.101 120.169 120.200 -0.219 0.000 2.106 265 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 265 E C 2.172 178.632 176.600 -0.232 0.000 0.984 265 E CA 1.348 57.630 56.400 -0.198 0.000 0.806 265 E CB 0.008 29.610 29.700 -0.163 0.000 0.750 265 E HN 0.193 nan 8.360 nan 0.000 0.458 266 M N -0.093 119.322 119.600 -0.308 0.000 2.175 266 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 266 M C 2.335 178.503 176.300 -0.220 0.000 1.063 266 M CA 1.074 56.229 55.300 -0.242 0.000 1.119 266 M CB -0.721 31.769 32.600 -0.183 0.000 1.377 266 M HN 0.199 nan 8.290 nan 0.000 0.415 267 I N 0.083 120.447 120.570 -0.343 0.000 2.226 267 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 267 I C 2.276 178.249 176.117 -0.241 0.000 1.100 267 I CA 1.252 62.292 61.300 -0.433 0.000 1.374 267 I CB -0.327 37.180 38.000 -0.821 0.000 1.057 267 I HN 0.308 nan 8.210 nan 0.000 0.413 268 K N 0.588 120.855 120.400 -0.221 0.000 2.147 268 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 268 K C 2.064 178.644 176.600 -0.034 0.000 1.049 268 K CA 1.155 57.363 56.287 -0.131 0.000 0.936 268 K CB -0.098 32.317 32.500 -0.141 0.000 0.722 268 K HN 0.313 nan 8.250 nan 0.000 0.446 269 L N 0.327 121.516 121.223 -0.056 0.000 2.072 269 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 269 L C 0.619 177.503 176.870 0.023 0.000 1.079 269 L CA 0.687 55.518 54.840 -0.015 0.000 0.752 269 L CB 0.258 42.294 42.059 -0.038 0.000 0.906 269 L HN -0.093 nan 8.230 nan 0.000 0.436 270 V N -0.484 119.436 119.914 0.011 0.000 2.467 270 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 270 V C -1.820 174.317 176.094 0.072 0.000 0.963 270 V CA -0.746 61.590 62.300 0.061 0.000 0.856 270 V CB 0.953 32.804 31.823 0.047 0.000 1.087 270 V HN -0.010 nan 8.190 nan 0.000 0.467 271 P HA -0.139 nan 4.420 nan 0.000 0.218 271 P C 0.781 178.169 177.300 0.146 0.000 1.146 271 P CA 1.524 64.719 63.100 0.158 0.000 0.813 271 P CB 0.082 31.904 31.700 0.204 0.000 0.778 272 H N -3.181 116.038 119.070 0.249 0.000 2.520 272 H HA 0.164 4.720 4.556 -0.000 0.000 0.284 272 H C 0.333 175.663 175.328 0.004 0.000 1.037 272 H CA -0.368 55.830 56.048 0.250 0.000 1.168 272 H CB -0.685 29.237 29.762 0.267 0.000 1.497 272 H HN -0.008 nan 8.280 nan 0.000 0.547 273 N N 1.421 120.150 118.700 0.049 0.000 2.402 273 N HA -0.056 4.684 4.740 -0.000 0.000 0.252 273 N C 1.116 176.512 175.510 -0.190 0.000 1.118 273 N CA 0.085 53.102 53.050 -0.054 0.000 0.945 273 N CB 0.698 39.171 38.487 -0.023 0.000 1.147 273 N HN 0.372 nan 8.380 nan 0.000 0.495 274 E N 2.188 122.185 120.200 -0.338 0.000 2.153 274 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 274 E C 0.899 177.369 176.600 -0.216 0.000 0.988 274 E CA 0.944 57.107 56.400 -0.394 0.000 0.811 274 E CB 0.198 29.712 29.700 -0.309 0.000 0.746 274 E HN 0.655 nan 8.360 nan 0.000 0.466 275 S N 0.310 115.852 115.700 -0.262 0.000 2.370 275 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 275 S C 1.996 176.093 174.600 -0.839 0.000 1.033 275 S CA 1.106 59.040 58.200 -0.443 0.000 1.011 275 S CB -0.260 62.694 63.200 -0.412 0.000 0.852 275 S HN 0.498 nan 8.310 nan 0.000 0.457 276 A N 0.360 122.622 122.820 -0.929 0.000 1.898 276 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 276 A C 1.843 179.087 177.584 -0.566 0.000 1.181 276 A CA 1.218 52.592 52.037 -1.105 0.000 0.620 276 A CB -1.043 17.497 19.000 -0.767 0.000 0.819 276 A HN 0.669 nan 8.150 nan 0.000 0.442 277 W N 0.523 121.608 121.300 -0.357 0.000 2.358 277 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 277 W C 2.121 178.612 176.519 -0.048 0.000 1.208 277 W CA 1.188 58.437 57.345 -0.160 0.000 1.274 277 W CB -0.256 29.139 29.460 -0.108 0.000 1.138 277 W HN 0.329 nan 8.180 nan 0.000 0.515 278 N N -0.924 117.838 118.700 0.103 0.000 2.244 278 N HA -0.216 4.523 4.740 -0.000 0.000 0.183 278 N C 1.351 176.884 175.510 0.038 0.000 1.016 278 N CA 1.350 54.438 53.050 0.064 0.000 0.866 278 N CB -1.063 37.420 38.487 -0.007 0.000 0.980 278 N HN 0.240 nan 8.380 nan 0.000 0.430 279 Y N 1.170 121.360 120.300 -0.182 0.000 2.220 279 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 279 Y C 2.169 178.057 175.900 -0.021 0.000 1.129 279 Y CA 0.754 58.797 58.100 -0.095 0.000 1.161 279 Y CB -0.418 37.947 38.460 -0.157 0.000 0.997 279 Y HN -0.040 nan 8.280 nan 0.000 0.522 280 L N 1.175 122.393 121.223 -0.008 0.000 2.012 280 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 280 L C 2.436 179.350 176.870 0.074 0.000 1.073 280 L CA 2.317 57.139 54.840 -0.030 0.000 0.748 280 L CB -0.948 41.059 42.059 -0.087 0.000 0.891 280 L HN 0.255 nan 8.230 nan 0.000 0.431 281 K N -1.066 119.484 120.400 0.250 0.000 2.057 281 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 281 K C 2.015 178.581 176.600 -0.057 0.000 1.050 281 K CA 1.263 57.629 56.287 0.132 0.000 0.935 281 K CB -0.628 31.898 32.500 0.043 0.000 0.715 281 K HN 0.470 nan 8.250 nan 0.000 0.439 282 G N 1.980 110.712 108.800 -0.113 0.000 2.440 282 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 282 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 282 G C 1.456 176.197 174.900 -0.265 0.000 1.154 282 G CA 1.226 46.203 45.100 -0.205 0.000 0.767 282 G HN 0.556 nan 8.290 nan 0.000 0.552 283 I N -2.386 117.954 120.570 -0.383 0.000 3.428 283 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 283 I C 1.767 177.706 176.117 -0.296 0.000 1.287 283 I CA 0.573 61.587 61.300 -0.476 0.000 1.396 283 I CB 0.018 37.594 38.000 -0.706 0.000 1.062 283 I HN 0.090 nan 8.210 nan 0.000 0.471 284 L N 0.671 121.774 121.223 -0.201 0.000 2.717 284 L HA 0.113 4.453 4.340 -0.000 0.000 0.239 284 L C 2.629 179.513 176.870 0.023 0.000 1.086 284 L CA 0.235 54.991 54.840 -0.140 0.000 0.897 284 L CB -0.275 41.626 42.059 -0.264 0.000 1.214 284 L HN 0.277 nan 8.230 nan 0.000 0.508 285 Q N 0.411 120.195 119.800 -0.028 0.000 2.135 285 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 285 Q C 0.901 176.913 176.000 0.021 0.000 0.981 285 Q CA 1.951 57.748 55.803 -0.011 0.000 0.856 285 Q CB -0.300 28.405 28.738 -0.055 0.000 0.902 285 Q HN 0.378 nan 8.270 nan 0.000 0.425 286 D N 0.422 120.833 120.400 0.019 0.000 2.178 286 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 286 D C 1.997 178.331 176.300 0.057 0.000 0.974 286 D CA 0.725 54.745 54.000 0.033 0.000 0.841 286 D CB -0.028 40.791 40.800 0.031 0.000 0.953 286 D HN 0.214 nan 8.370 nan 0.000 0.478 287 R N 0.101 120.659 120.500 0.098 0.000 2.153 287 R HA 0.188 4.528 4.340 -0.000 0.000 0.218 287 R C 0.951 177.300 176.300 0.081 0.000 1.072 287 R CA 0.634 56.793 56.100 0.098 0.000 0.990 287 R CB -0.238 30.157 30.300 0.159 0.000 0.889 287 R HN 0.185 nan 8.270 nan 0.000 0.452 288 G N 0.234 109.112 108.800 0.129 0.000 3.326 288 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.681 288 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.681 288 G C 0.374 175.386 174.900 0.188 0.000 1.255 288 G CA -0.670 44.490 45.100 0.100 0.000 0.976 288 G HN 0.098 nan 8.290 nan 0.000 0.563 289 L N 1.535 122.851 121.223 0.154 0.000 2.187 289 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 289 L C 2.991 179.998 176.870 0.228 0.000 1.100 289 L CA 2.061 57.032 54.840 0.220 0.000 0.765 289 L CB -0.386 41.702 42.059 0.049 0.000 0.904 289 L HN 0.858 nan 8.230 nan 0.000 0.437 290 S N -1.251 114.516 115.700 0.112 0.000 2.561 290 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 290 S C 1.629 176.232 174.600 0.004 0.000 0.977 290 S CA 0.209 58.452 58.200 0.070 0.000 0.926 290 S CB -0.104 63.121 63.200 0.041 0.000 0.769 290 S HN 0.276 nan 8.310 nan 0.000 0.533 291 K N 0.773 121.119 120.400 -0.089 0.000 2.487 291 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 291 K C -0.685 175.574 176.600 -0.569 0.000 1.027 291 K CA 0.339 56.415 56.287 -0.352 0.000 1.054 291 K CB -0.330 31.860 32.500 -0.518 0.000 0.824 291 K HN 0.637 nan 8.250 nan 0.000 0.510 292 Y N 1.394 121.720 120.300 0.044 0.000 2.747 292 Y HA 0.183 4.733 4.550 -0.000 0.000 0.362 292 Y C -1.438 174.489 175.900 0.046 0.000 1.026 292 Y CA -2.218 55.910 58.100 0.045 0.000 1.135 292 Y CB 0.829 39.323 38.460 0.057 0.000 1.175 292 Y HN -0.043 nan 8.280 nan 0.000 0.643 293 P HA -0.213 nan 4.420 nan 0.000 0.216 293 P C 0.671 178.024 177.300 0.088 0.000 1.150 293 P CA 1.582 64.732 63.100 0.083 0.000 0.843 293 P CB 0.590 32.317 31.700 0.044 0.000 0.787 294 N N -0.203 118.551 118.700 0.091 0.000 2.244 294 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 294 N C 1.829 177.376 175.510 0.061 0.000 1.016 294 N CA 0.522 53.612 53.050 0.068 0.000 0.866 294 N CB -1.063 37.461 38.487 0.061 0.000 0.980 294 N HN 0.131 nan 8.380 nan 0.000 0.430 295 L N 0.921 122.198 121.223 0.090 0.000 2.046 295 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 295 L C 2.001 178.898 176.870 0.045 0.000 1.077 295 L CA 1.160 56.031 54.840 0.051 0.000 0.747 295 L CB -0.872 41.237 42.059 0.083 0.000 0.896 295 L HN 0.078 nan 8.230 nan 0.000 0.432 296 L N 0.044 121.316 121.223 0.081 0.000 2.012 296 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 296 L C 2.290 179.187 176.870 0.045 0.000 1.073 296 L CA 1.857 56.735 54.840 0.064 0.000 0.748 296 L CB -1.162 40.945 42.059 0.079 0.000 0.891 296 L HN 0.388 nan 8.230 nan 0.000 0.431 297 N N -0.452 118.276 118.700 0.047 0.000 2.084 297 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 297 N C 1.822 177.343 175.510 0.018 0.000 1.030 297 N CA 1.691 54.763 53.050 0.036 0.000 0.849 297 N CB -0.262 38.246 38.487 0.034 0.000 1.012 297 N HN 0.590 nan 8.380 nan 0.000 0.423 298 Q N 0.508 120.310 119.800 0.003 0.000 2.084 298 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 298 Q C 2.280 178.262 176.000 -0.031 0.000 0.978 298 Q CA 0.883 56.672 55.803 -0.023 0.000 0.844 298 Q CB -0.111 28.600 28.738 -0.046 0.000 0.898 298 Q HN 0.380 nan 8.270 nan 0.000 0.426 299 L N 0.256 121.464 121.223 -0.024 0.000 2.093 299 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 299 L C 2.281 179.161 176.870 0.016 0.000 1.085 299 L CA 0.731 55.568 54.840 -0.005 0.000 0.755 299 L CB -0.352 41.712 42.059 0.008 0.000 0.904 299 L HN 0.270 nan 8.230 nan 0.000 0.435 300 L N -0.386 120.850 121.223 0.021 0.000 2.201 300 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 300 L C 2.023 178.912 176.870 0.032 0.000 1.105 300 L CA 0.945 55.806 54.840 0.035 0.000 0.775 300 L CB -0.435 41.654 42.059 0.050 0.000 0.913 300 L HN 0.318 nan 8.230 nan 0.000 0.440 301 D N -0.421 119.991 120.400 0.020 0.000 2.194 301 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 301 D C 2.102 178.418 176.300 0.027 0.000 0.964 301 D CA 0.747 54.759 54.000 0.020 0.000 0.846 301 D CB 0.254 41.059 40.800 0.008 0.000 0.962 301 D HN 0.180 nan 8.370 nan 0.000 0.490 302 L N 0.808 122.037 121.223 0.009 0.000 2.558 302 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 302 L C 2.200 179.136 176.870 0.111 0.000 1.128 302 L CA 0.615 55.460 54.840 0.009 0.000 0.868 302 L CB -0.634 41.342 42.059 -0.139 0.000 1.006 302 L HN 0.086 nan 8.230 nan 0.000 0.454 303 Q N 1.182 121.028 119.800 0.078 0.000 2.050 303 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 303 Q C -0.558 175.492 176.000 0.083 0.000 0.980 303 Q CA 1.963 57.811 55.803 0.075 0.000 0.840 303 Q CB -0.452 28.311 28.738 0.041 0.000 0.898 303 Q HN 0.287 nan 8.270 nan 0.000 0.424 304 P HA -0.120 nan 4.420 nan 0.000 0.221 304 P C 0.745 178.082 177.300 0.060 0.000 1.145 304 P CA 1.796 64.929 63.100 0.055 0.000 0.795 304 P CB 0.103 31.831 31.700 0.046 0.000 0.775 305 S N -2.734 113.039 115.700 0.122 0.000 2.559 305 S HA 0.102 4.572 4.470 -0.000 0.000 0.226 305 S C 0.528 175.061 174.600 -0.112 0.000 1.030 305 S CA -0.298 57.932 58.200 0.050 0.000 0.956 305 S CB -0.591 62.674 63.200 0.109 0.000 0.900 305 S HN 0.167 nan 8.310 nan 0.000 0.510 306 H N 0.906 119.995 119.070 0.032 0.000 2.716 306 H HA 0.485 5.040 4.556 -0.000 0.000 0.230 306 H C -0.328 175.004 175.328 0.006 0.000 1.401 306 H CA -0.720 55.349 56.048 0.035 0.000 1.168 306 H CB 0.388 30.182 29.762 0.054 0.000 1.935 306 H HN 0.223 nan 8.280 nan 0.000 0.538 307 S N 1.680 117.423 115.700 0.072 0.000 4.085 307 S HA 0.094 4.564 4.470 -0.000 0.000 0.189 307 S C 0.497 175.078 174.600 -0.032 0.000 1.392 307 S CA -0.347 57.859 58.200 0.009 0.000 0.972 307 S CB -0.899 62.299 63.200 -0.005 0.000 1.482 307 S HN 0.602 nan 8.310 nan 0.000 0.446 308 S N 2.536 118.198 115.700 -0.063 0.000 2.632 308 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 308 S C -1.382 173.040 174.600 -0.297 0.000 1.276 308 S CA -1.113 57.003 58.200 -0.141 0.000 0.998 308 S CB 0.894 63.960 63.200 -0.224 0.000 0.953 308 S HN 0.369 nan 8.310 nan 0.000 0.547 309 P HA -0.097 nan 4.420 nan 0.000 0.220 309 P C 0.767 177.713 177.300 -0.590 0.000 1.148 309 P CA 1.257 64.058 63.100 -0.499 0.000 0.803 309 P CB -0.216 31.176 31.700 -0.514 0.000 0.782 310 Y N -0.141 119.901 120.300 -0.430 0.000 2.200 310 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 310 Y C 2.815 178.088 175.900 -1.046 0.000 1.137 310 Y CA 0.462 58.094 58.100 -0.780 0.000 1.163 310 Y CB -1.213 36.454 38.460 -1.322 0.000 0.988 310 Y HN -0.152 nan 8.280 nan 0.000 0.518 311 L N -0.328 120.353 121.223 -0.904 0.000 2.027 311 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 311 L C 2.060 178.768 176.870 -0.269 0.000 1.074 311 L CA 1.138 55.588 54.840 -0.650 0.000 0.745 311 L CB -0.317 41.603 42.059 -0.232 0.000 0.898 311 L HN 0.177 nan 8.230 nan 0.000 0.433 312 I N 0.538 120.952 120.570 -0.259 0.000 2.226 312 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 312 I C 2.836 178.821 176.117 -0.220 0.000 1.100 312 I CA 1.549 62.720 61.300 -0.215 0.000 1.374 312 I CB -1.877 35.967 38.000 -0.260 0.000 1.057 312 I HN 0.342 nan 8.210 nan 0.000 0.413 313 A N 0.181 122.868 122.820 -0.221 0.000 1.930 313 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 313 A C 2.323 179.933 177.584 0.043 0.000 1.175 313 A CA 1.128 53.127 52.037 -0.063 0.000 0.627 313 A CB -1.039 18.063 19.000 0.170 0.000 0.815 313 A HN 0.354 nan 8.150 nan 0.000 0.443 314 F N 0.400 120.277 119.950 -0.121 0.000 2.171 314 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 314 F C 1.968 177.710 175.800 -0.097 0.000 1.090 314 F CA 1.481 59.453 58.000 -0.047 0.000 1.293 314 F CB -0.075 38.926 39.000 0.001 0.000 1.013 314 F HN 0.133 nan 8.300 nan 0.000 0.486 315 L N -0.983 120.265 121.223 0.041 0.000 2.046 315 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 315 L C 2.309 178.944 176.870 -0.391 0.000 1.077 315 L CA 0.875 55.570 54.840 -0.242 0.000 0.747 315 L CB -0.861 41.042 42.059 -0.259 0.000 0.896 315 L HN -0.017 nan 8.230 nan 0.000 0.432 316 V N -0.156 119.678 119.914 -0.132 0.000 2.343 316 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 316 V C 2.120 178.235 176.094 0.036 0.000 1.051 316 V CA 1.868 64.188 62.300 0.034 0.000 1.036 316 V CB -0.557 31.327 31.823 0.100 0.000 0.654 316 V HN 0.453 nan 8.190 nan 0.000 0.451 317 D N 0.046 120.430 120.400 -0.028 0.000 2.144 317 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 317 D C 2.071 178.306 176.300 -0.108 0.000 0.984 317 D CA 1.387 55.335 54.000 -0.087 0.000 0.834 317 D CB -0.151 40.486 40.800 -0.272 0.000 0.955 317 D HN 0.412 nan 8.370 nan 0.000 0.465 318 I N -0.027 120.449 120.570 -0.156 0.000 2.202 318 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 318 I C 2.296 178.418 176.117 0.009 0.000 1.091 318 I CA 0.979 62.228 61.300 -0.086 0.000 1.368 318 I CB -0.351 37.587 38.000 -0.104 0.000 1.058 318 I HN 0.036 nan 8.210 nan 0.000 0.410 319 Y N 1.103 121.409 120.300 0.010 0.000 2.207 319 Y HA -0.265 4.285 4.550 -0.000 0.000 0.287 319 Y C 2.621 178.491 175.900 -0.051 0.000 1.156 319 Y CA 0.813 58.901 58.100 -0.020 0.000 1.182 319 Y CB -0.268 38.181 38.460 -0.019 0.000 0.979 319 Y HN 0.229 nan 8.280 nan 0.000 0.521 320 E N 0.170 120.445 120.200 0.125 0.000 2.058 320 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 320 E C 1.563 178.180 176.600 0.028 0.000 0.997 320 E CA 1.627 58.063 56.400 0.061 0.000 0.801 320 E CB -0.215 29.525 29.700 0.066 0.000 0.746 320 E HN 0.416 nan 8.360 nan 0.000 0.450 321 D N 0.090 120.509 120.400 0.032 0.000 2.144 321 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 321 D C 1.950 178.260 176.300 0.016 0.000 0.978 321 D CA 0.969 54.985 54.000 0.027 0.000 0.833 321 D CB 0.107 40.923 40.800 0.028 0.000 0.961 321 D HN 0.059 nan 8.370 nan 0.000 0.470 322 M N -0.458 119.158 119.600 0.027 0.000 2.080 322 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 322 M C 2.156 178.421 176.300 -0.058 0.000 1.068 322 M CA 1.110 56.419 55.300 0.015 0.000 1.109 322 M CB -0.248 32.397 32.600 0.074 0.000 1.342 322 M HN 0.114 nan 8.290 nan 0.000 0.405 323 L N -0.525 120.603 121.223 -0.158 0.000 2.191 323 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 323 L C 2.218 178.917 176.870 -0.284 0.000 1.103 323 L CA 0.885 55.475 54.840 -0.416 0.000 0.769 323 L CB -0.505 41.002 42.059 -0.920 0.000 0.908 323 L HN 0.253 nan 8.230 nan 0.000 0.438 324 E N 0.092 120.254 120.200 -0.063 0.000 2.427 324 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 324 E C 0.831 177.468 176.600 0.062 0.000 1.028 324 E CA 0.506 56.974 56.400 0.114 0.000 0.864 324 E CB 0.201 29.961 29.700 0.100 0.000 0.813 324 E HN 0.319 nan 8.360 nan 0.000 0.514 325 N N 1.015 119.726 118.700 0.017 0.000 2.401 325 N HA 0.017 4.757 4.740 -0.000 0.000 0.264 325 N C -0.815 174.698 175.510 0.005 0.000 1.238 325 N CA 0.014 53.071 53.050 0.013 0.000 0.889 325 N CB 0.942 39.432 38.487 0.005 0.000 1.196 325 N HN -0.000 nan 8.380 nan 0.000 0.511 326 Q N -0.489 119.316 119.800 0.008 0.000 2.452 326 Q HA -0.173 4.167 4.340 -0.000 0.000 0.318 326 Q C 0.600 176.595 176.000 -0.009 0.000 1.386 326 Q CA 0.496 56.301 55.803 0.004 0.000 0.872 326 Q CB -2.898 25.846 28.738 0.009 0.000 1.151 326 Q HN 0.678 nan 8.270 nan 0.000 0.417 327 C N -2.074 117.213 119.300 -0.022 0.000 2.705 327 C HA 0.539 4.998 4.460 -0.000 0.000 0.365 327 C C 0.950 175.928 174.990 -0.019 0.000 1.353 327 C CA -0.772 58.235 59.018 -0.017 0.000 2.339 327 C CB 0.440 28.169 27.740 -0.019 0.000 2.576 327 C HN 0.531 nan 8.230 nan 0.000 0.716 328 D N 0.053 120.445 120.400 -0.013 0.000 2.264 328 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 328 D C 0.106 176.392 176.300 -0.023 0.000 1.070 328 D CA 0.278 54.270 54.000 -0.014 0.000 0.912 328 D CB 0.045 40.840 40.800 -0.007 0.000 1.193 328 D HN 0.857 nan 8.370 nan 0.000 0.427 329 N N 1.429 120.113 118.700 -0.026 0.000 2.780 329 N HA -0.231 4.509 4.740 -0.000 0.000 0.247 329 N C 0.662 176.138 175.510 -0.056 0.000 1.076 329 N CA 0.445 53.473 53.050 -0.037 0.000 0.688 329 N CB -0.401 38.064 38.487 -0.037 0.000 0.957 329 N HN 0.485 nan 8.380 nan 0.000 0.551 330 K N 0.940 121.310 120.400 -0.050 0.000 2.044 330 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 330 K C 1.379 177.935 176.600 -0.074 0.000 1.049 330 K CA 1.432 57.679 56.287 -0.066 0.000 0.927 330 K CB 0.125 32.601 32.500 -0.040 0.000 0.713 330 K HN 0.225 nan 8.250 nan 0.000 0.443 331 E N 1.038 121.205 120.200 -0.054 0.000 2.085 331 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 331 E C 1.765 178.317 176.600 -0.080 0.000 0.994 331 E CA 1.562 57.929 56.400 -0.054 0.000 0.801 331 E CB -0.425 29.252 29.700 -0.038 0.000 0.743 331 E HN 0.500 nan 8.360 nan 0.000 0.453 332 D N 0.139 120.486 120.400 -0.087 0.000 2.117 332 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 332 D C 1.858 178.046 176.300 -0.187 0.000 0.982 332 D CA 0.684 54.618 54.000 -0.111 0.000 0.828 332 D CB 0.039 40.785 40.800 -0.090 0.000 0.967 332 D HN -0.005 nan 8.370 nan 0.000 0.464 333 I N 0.490 120.932 120.570 -0.214 0.000 2.252 333 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 333 I C 2.341 178.248 176.117 -0.349 0.000 1.102 333 I CA 0.607 61.689 61.300 -0.363 0.000 1.385 333 I CB -1.077 36.771 38.000 -0.254 0.000 1.064 333 I HN 0.231 nan 8.210 nan 0.000 0.414 334 L N 1.518 122.620 121.223 -0.201 0.000 2.046 334 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 334 L C 2.261 179.055 176.870 -0.127 0.000 1.077 334 L CA 1.891 56.651 54.840 -0.135 0.000 0.747 334 L CB -1.072 40.945 42.059 -0.070 0.000 0.896 334 L HN 0.301 nan 8.230 nan 0.000 0.432 335 N N -0.218 118.406 118.700 -0.126 0.000 2.120 335 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 335 N C 1.820 177.254 175.510 -0.125 0.000 1.024 335 N CA 1.640 54.629 53.050 -0.103 0.000 0.852 335 N CB 0.005 38.440 38.487 -0.087 0.000 1.003 335 N HN 0.476 nan 8.380 nan 0.000 0.424 336 K N 0.386 120.659 120.400 -0.211 0.000 2.057 336 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 336 K C 2.189 178.701 176.600 -0.147 0.000 1.050 336 K CA 1.185 57.335 56.287 -0.227 0.000 0.935 336 K CB -0.129 32.109 32.500 -0.436 0.000 0.715 336 K HN 0.211 nan 8.250 nan 0.000 0.439 337 A N 1.411 124.120 122.820 -0.184 0.000 1.898 337 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 337 A C 2.107 179.699 177.584 0.014 0.000 1.181 337 A CA 1.196 53.254 52.037 0.035 0.000 0.620 337 A CB -0.601 18.429 19.000 0.050 0.000 0.819 337 A HN 0.146 nan 8.150 nan 0.000 0.442 338 L N -0.666 120.541 121.223 -0.026 0.000 2.093 338 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 338 L C 2.563 179.417 176.870 -0.027 0.000 1.085 338 L CA 1.455 56.284 54.840 -0.018 0.000 0.755 338 L CB -0.612 41.432 42.059 -0.026 0.000 0.904 338 L HN 0.480 nan 8.230 nan 0.000 0.435 339 E N 0.239 120.417 120.200 -0.037 0.000 2.077 339 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 339 E C 2.341 178.909 176.600 -0.053 0.000 0.989 339 E CA 1.032 57.408 56.400 -0.040 0.000 0.800 339 E CB -0.098 29.578 29.700 -0.039 0.000 0.746 339 E HN 0.484 nan 8.360 nan 0.000 0.452 340 L N 0.343 121.536 121.223 -0.049 0.000 2.093 340 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 340 L C 2.607 179.354 176.870 -0.206 0.000 1.085 340 L CA 0.557 55.333 54.840 -0.108 0.000 0.755 340 L CB -0.395 41.627 42.059 -0.062 0.000 0.904 340 L HN 0.293 nan 8.230 nan 0.000 0.435 341 C N -0.392 118.829 119.300 -0.131 0.000 2.425 341 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 341 C C 2.802 177.743 174.990 -0.082 0.000 1.280 341 C CA 0.537 59.493 59.018 -0.104 0.000 1.744 341 C CB -0.604 27.176 27.740 0.067 0.000 1.989 341 C HN 0.481 nan 8.230 nan 0.000 0.491 342 E N 0.756 120.922 120.200 -0.058 0.000 2.072 342 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 342 E C 2.021 178.578 176.600 -0.071 0.000 0.985 342 E CA 1.118 57.496 56.400 -0.038 0.000 0.801 342 E CB -0.314 29.369 29.700 -0.029 0.000 0.750 342 E HN 0.621 nan 8.360 nan 0.000 0.452 343 I N 0.642 121.145 120.570 -0.111 0.000 2.226 343 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 343 I C 2.438 178.449 176.117 -0.177 0.000 1.100 343 I CA 0.758 61.984 61.300 -0.124 0.000 1.374 343 I CB -0.187 37.736 38.000 -0.128 0.000 1.057 343 I HN 0.086 nan 8.210 nan 0.000 0.413 344 L N 0.296 121.331 121.223 -0.312 0.000 2.056 344 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 344 L C 2.805 179.562 176.870 -0.188 0.000 1.078 344 L CA 1.333 55.898 54.840 -0.458 0.000 0.749 344 L CB -0.642 40.686 42.059 -1.218 0.000 0.901 344 L HN 0.206 nan 8.230 nan 0.000 0.433 345 A N -0.140 122.645 122.820 -0.057 0.000 1.930 345 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 345 A C 2.287 179.906 177.584 0.058 0.000 1.175 345 A CA 1.976 54.082 52.037 0.115 0.000 0.627 345 A CB -0.265 18.824 19.000 0.149 0.000 0.815 345 A HN 0.243 nan 8.150 nan 0.000 0.443 346 K N -0.931 119.473 120.400 0.007 0.000 2.284 346 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 346 K C 1.631 178.225 176.600 -0.010 0.000 1.048 346 K CA 1.467 57.755 56.287 0.003 0.000 0.987 346 K CB 0.144 32.641 32.500 -0.005 0.000 0.800 346 K HN 0.559 nan 8.250 nan 0.000 0.486 347 E N -1.288 118.893 120.200 -0.032 0.000 2.940 347 E HA 0.049 4.399 4.350 -0.000 0.000 0.203 347 E C 0.956 177.527 176.600 -0.049 0.000 0.995 347 E CA -0.074 56.304 56.400 -0.037 0.000 1.396 347 E CB 0.366 30.041 29.700 -0.043 0.000 1.310 347 E HN -0.079 nan 8.360 nan 0.000 0.613 348 K N 0.510 120.859 120.400 -0.086 0.000 2.305 348 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 348 K C 0.115 176.654 176.600 -0.101 0.000 1.047 348 K CA 0.823 57.044 56.287 -0.109 0.000 0.976 348 K CB 0.308 32.710 32.500 -0.164 0.000 0.765 348 K HN 0.040 nan 8.250 nan 0.000 0.474 349 D N 0.171 120.534 120.400 -0.062 0.000 3.100 349 D HA 0.004 4.644 4.640 -0.000 0.000 0.350 349 D C 0.721 177.102 176.300 0.134 0.000 1.310 349 D CA 0.066 54.087 54.000 0.035 0.000 0.741 349 D CB 0.240 41.092 40.800 0.088 0.000 1.248 349 D HN 0.048 nan 8.370 nan 0.000 0.527 350 T N -1.764 112.835 114.554 0.075 0.000 2.897 350 T HA -0.190 4.159 4.350 -0.000 0.000 0.271 350 T C 1.944 176.705 174.700 0.101 0.000 1.084 350 T CA 0.554 62.708 62.100 0.090 0.000 1.123 350 T CB -0.179 68.717 68.868 0.047 0.000 0.865 350 T HN 0.241 nan 8.240 nan 0.000 0.496 351 I N 1.071 121.693 120.570 0.087 0.000 2.454 351 I HA 0.061 4.231 4.170 -0.000 0.000 0.254 351 I C 2.010 178.175 176.117 0.081 0.000 1.156 351 I CA 1.016 62.356 61.300 0.067 0.000 1.433 351 I CB -0.210 37.818 38.000 0.047 0.000 1.082 351 I HN 0.121 nan 8.210 nan 0.000 0.432 352 R N -0.281 120.308 120.500 0.148 0.000 2.609 352 R HA 0.100 4.440 4.340 -0.000 0.000 0.326 352 R C 1.768 178.209 176.300 0.235 0.000 1.090 352 R CA -0.132 56.049 56.100 0.135 0.000 1.072 352 R CB 0.049 30.398 30.300 0.081 0.000 1.330 352 R HN 0.231 nan 8.270 nan 0.000 0.572 353 K N 1.274 121.804 120.400 0.216 0.000 2.044 353 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 353 K C 1.146 177.848 176.600 0.171 0.000 1.049 353 K CA 1.502 57.918 56.287 0.215 0.000 0.927 353 K CB 0.286 32.864 32.500 0.129 0.000 0.713 353 K HN 0.087 nan 8.250 nan 0.000 0.443 354 E N -0.186 120.080 120.200 0.110 0.000 2.110 354 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 354 E C 1.816 178.469 176.600 0.088 0.000 0.988 354 E CA 1.076 57.525 56.400 0.082 0.000 0.804 354 E CB -0.390 29.337 29.700 0.045 0.000 0.745 354 E HN 0.466 nan 8.360 nan 0.000 0.458 355 Y N -0.365 119.878 120.300 -0.095 0.000 2.163 355 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 355 Y C 2.039 177.838 175.900 -0.169 0.000 1.136 355 Y CA 1.648 59.624 58.100 -0.207 0.000 1.147 355 Y CB -0.657 37.526 38.460 -0.462 0.000 0.987 355 Y HN 0.008 nan 8.280 nan 0.000 0.509 356 W N 0.434 121.761 121.300 0.045 0.000 2.374 356 W HA -0.135 4.524 4.660 -0.000 0.000 0.288 356 W C 2.383 178.852 176.519 -0.083 0.000 1.218 356 W CA 0.633 57.935 57.345 -0.070 0.000 1.245 356 W CB -0.104 29.375 29.460 0.032 0.000 1.126 356 W HN -0.160 nan 8.180 nan 0.000 0.545 357 R N -0.429 120.171 120.500 0.166 0.000 2.092 357 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 357 R C 1.914 178.240 176.300 0.043 0.000 1.119 357 R CA 1.375 57.534 56.100 0.098 0.000 0.970 357 R CB -1.544 28.811 30.300 0.092 0.000 0.864 357 R HN 0.387 nan 8.270 nan 0.000 0.440 358 Y N 1.405 121.644 120.300 -0.102 0.000 2.181 358 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 358 Y C 2.039 177.835 175.900 -0.173 0.000 1.146 358 Y CA 1.217 59.233 58.100 -0.140 0.000 1.164 358 Y CB -0.244 38.109 38.460 -0.179 0.000 0.982 358 Y HN -0.158 nan 8.280 nan 0.000 0.515 359 I N 0.637 120.966 120.570 -0.402 0.000 2.286 359 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 359 I C 2.659 178.640 176.117 -0.226 0.000 1.115 359 I CA 1.588 62.640 61.300 -0.413 0.000 1.392 359 I CB -2.016 35.819 38.000 -0.274 0.000 1.065 359 I HN 0.446 nan 8.210 nan 0.000 0.418 360 G N 0.762 109.501 108.800 -0.101 0.000 2.421 360 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 360 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 360 G C 1.892 176.734 174.900 -0.096 0.000 1.171 360 G CA 0.317 45.385 45.100 -0.052 0.000 0.775 360 G HN 0.318 nan 8.290 nan 0.000 0.543 361 R N 0.168 120.587 120.500 -0.136 0.000 2.092 361 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 361 R C 2.887 179.070 176.300 -0.194 0.000 1.119 361 R CA 1.231 57.252 56.100 -0.131 0.000 0.970 361 R CB -0.487 29.754 30.300 -0.099 0.000 0.864 361 R HN 0.394 nan 8.270 nan 0.000 0.440 362 S N 1.061 116.548 115.700 -0.355 0.000 2.356 362 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 362 S C 1.990 176.480 174.600 -0.184 0.000 1.032 362 S CA 0.970 58.955 58.200 -0.359 0.000 1.005 362 S CB -0.126 62.705 63.200 -0.616 0.000 0.867 362 S HN 0.201 nan 8.310 nan 0.000 0.449 363 L N 0.867 122.022 121.223 -0.114 0.000 2.079 363 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 363 L C 2.840 179.729 176.870 0.032 0.000 1.081 363 L CA 1.538 56.401 54.840 0.037 0.000 0.752 363 L CB -0.511 41.576 42.059 0.047 0.000 0.896 363 L HN 0.419 nan 8.230 nan 0.000 0.433 364 Q N -0.696 119.085 119.800 -0.031 0.000 2.172 364 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 364 Q C 2.404 178.366 176.000 -0.062 0.000 0.964 364 Q CA 1.622 57.406 55.803 -0.031 0.000 0.855 364 Q CB -0.041 28.676 28.738 -0.036 0.000 0.918 364 Q HN 0.600 nan 8.270 nan 0.000 0.444 365 S N 0.249 115.891 115.700 -0.097 0.000 2.461 365 S HA -0.042 4.427 4.470 -0.000 0.000 0.228 365 S C 1.598 176.102 174.600 -0.160 0.000 1.005 365 S CA 0.636 58.772 58.200 -0.107 0.000 0.942 365 S CB 0.095 63.232 63.200 -0.104 0.000 0.776 365 S HN 0.213 nan 8.310 nan 0.000 0.514 366 K N -0.132 120.113 120.400 -0.258 0.000 2.308 366 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 366 K C 0.605 176.786 176.600 -0.699 0.000 1.049 366 K CA 0.580 56.555 56.287 -0.520 0.000 0.991 366 K CB 0.143 32.191 32.500 -0.753 0.000 0.836 366 K HN 0.529 nan 8.250 nan 0.000 0.500 367 H N -1.040 118.009 119.070 -0.035 0.000 2.865 367 H HA 0.289 4.845 4.556 -0.000 0.000 0.247 367 H C 0.715 176.024 175.328 -0.031 0.000 1.181 367 H CA -0.186 55.844 56.048 -0.030 0.000 0.975 367 H CB 0.989 30.734 29.762 -0.029 0.000 1.899 367 H HN -0.052 nan 8.280 nan 0.000 0.651 368 S N 0.457 116.177 115.700 0.033 0.000 2.357 368 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 368 S C 0.587 175.193 174.600 0.010 0.000 1.031 368 S CA 1.155 59.365 58.200 0.017 0.000 0.982 368 S CB 0.302 63.499 63.200 -0.006 0.000 0.853 368 S HN 0.600 nan 8.310 nan 0.000 0.458 369 T N 0.000 114.555 114.554 0.001 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 369 T CB 0.000 68.873 68.868 0.008 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658