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 2iej_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 0.000 175.813 175.800 0.021 0.000 0.967 55 F CA 0.000 58.011 58.000 0.019 0.000 1.383 55 F CB 0.000 39.012 39.000 0.020 0.000 1.145 56 V N 0.853 120.901 119.914 0.223 0.000 2.540 56 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 56 V C 0.143 176.345 176.094 0.179 0.000 1.035 56 V CA -0.866 61.518 62.300 0.140 0.000 0.873 56 V CB 1.131 33.018 31.823 0.108 0.000 0.992 56 V HN 0.363 nan 8.190 nan 0.000 0.428 57 S N 4.186 119.956 115.700 0.116 0.000 2.603 57 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 57 S C 1.089 175.667 174.600 -0.037 0.000 1.317 57 S CA -0.560 57.671 58.200 0.051 0.000 1.012 57 S CB 0.887 64.098 63.200 0.019 0.000 0.926 57 S HN 0.764 nan 8.310 nan 0.000 0.539 58 L N 1.641 122.725 121.223 -0.232 0.000 2.127 58 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 58 L C 0.969 177.531 176.870 -0.513 0.000 1.089 58 L CA 2.051 56.493 54.840 -0.663 0.000 0.757 58 L CB -1.027 40.786 42.059 -0.410 0.000 0.899 58 L HN 0.768 nan 8.230 nan 0.000 0.434 59 D N -0.961 119.309 120.400 -0.216 0.000 2.363 59 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 59 D C 0.622 176.896 176.300 -0.044 0.000 1.093 59 D CA 0.003 53.934 54.000 -0.116 0.000 0.837 59 D CB 0.619 41.378 40.800 -0.068 0.000 0.948 59 D HN 0.137 nan 8.370 nan 0.000 0.507 60 S N 2.495 118.186 115.700 -0.015 0.000 2.560 60 S HA 0.048 4.518 4.470 -0.000 0.000 0.284 60 S C -1.030 173.603 174.600 0.054 0.000 1.327 60 S CA -0.883 57.337 58.200 0.033 0.000 1.055 60 S CB 1.431 64.668 63.200 0.062 0.000 0.868 60 S HN 0.149 nan 8.310 nan 0.000 0.506 61 P HA -0.093 nan 4.420 nan 0.000 0.219 61 P C 0.935 178.260 177.300 0.042 0.000 1.146 61 P CA 1.025 64.146 63.100 0.034 0.000 0.808 61 P CB -0.081 31.629 31.700 0.016 0.000 0.779 62 S N -2.782 112.941 115.700 0.038 0.000 2.634 62 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 62 S C 0.505 175.119 174.600 0.024 0.000 0.952 62 S CA -0.838 57.370 58.200 0.013 0.000 0.930 62 S CB -1.294 61.894 63.200 -0.020 0.000 0.780 62 S HN 0.031 nan 8.310 nan 0.000 0.498 63 Y N 2.116 122.383 120.300 -0.055 0.000 2.610 63 Y HA 0.381 4.930 4.550 -0.000 0.000 0.332 63 Y C -0.357 175.489 175.900 -0.090 0.000 1.201 63 Y CA 0.019 58.074 58.100 -0.075 0.000 1.465 63 Y CB 0.515 38.942 38.460 -0.054 0.000 1.283 63 Y HN 0.079 nan 8.280 nan 0.000 0.563 64 V N 7.665 127.125 119.914 -0.755 0.000 2.604 64 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 64 V C -0.240 175.295 176.094 -0.931 0.000 1.043 64 V CA -1.309 60.628 62.300 -0.605 0.000 0.888 64 V CB 1.675 33.258 31.823 -0.400 0.000 0.995 64 V HN 0.681 nan 8.190 nan 0.000 0.429 65 L N 3.527 124.457 121.223 -0.488 0.000 2.514 65 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 65 L C 1.115 177.724 176.870 -0.436 0.000 1.223 65 L CA 0.195 54.841 54.840 -0.323 0.000 0.864 65 L CB -0.015 42.008 42.059 -0.061 0.000 1.118 65 L HN 0.683 nan 8.230 nan 0.000 0.494 66 Y N 1.541 121.548 120.300 -0.489 0.000 2.256 66 Y HA -0.242 4.307 4.550 -0.000 0.000 0.288 66 Y C 2.484 177.958 175.900 -0.709 0.000 1.155 66 Y CA 1.643 59.240 58.100 -0.837 0.000 1.203 66 Y CB -0.319 37.314 38.460 -1.378 0.000 0.980 66 Y HN 0.562 nan 8.280 nan 0.000 0.530 67 R N -0.284 120.107 120.500 -0.181 0.000 2.241 67 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 67 R C 0.438 176.749 176.300 0.018 0.000 1.101 67 R CA 1.807 57.957 56.100 0.084 0.000 0.995 67 R CB -0.263 30.162 30.300 0.208 0.000 0.870 67 R HN 0.172 nan 8.270 nan 0.000 0.463 68 D N 0.448 120.801 120.400 -0.079 0.000 2.369 68 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 68 D C -0.203 176.046 176.300 -0.085 0.000 1.077 68 D CA 0.101 54.060 54.000 -0.068 0.000 0.842 68 D CB 0.362 41.109 40.800 -0.087 0.000 0.947 68 D HN 0.197 nan 8.370 nan 0.000 0.509 69 R N 0.632 121.071 120.500 -0.103 0.000 2.221 69 R HA 0.471 4.811 4.340 -0.000 0.000 0.327 69 R C 1.035 177.372 176.300 0.062 0.000 1.033 69 R CA -0.261 55.811 56.100 -0.046 0.000 0.887 69 R CB 1.515 31.778 30.300 -0.061 0.000 1.057 69 R HN -0.120 nan 8.270 nan 0.000 0.455 70 A N 3.646 126.484 122.820 0.030 0.000 1.940 70 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 70 A C 1.779 179.386 177.584 0.039 0.000 1.176 70 A CA 1.621 53.677 52.037 0.033 0.000 0.631 70 A CB -0.249 18.755 19.000 0.007 0.000 0.814 70 A HN 0.849 nan 8.150 nan 0.000 0.446 71 E N -1.629 118.588 120.200 0.028 0.000 2.472 71 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 71 E C 0.848 177.336 176.600 -0.187 0.000 1.046 71 E CA 0.674 57.032 56.400 -0.069 0.000 0.871 71 E CB -0.361 29.286 29.700 -0.088 0.000 0.806 71 E HN 0.860 nan 8.360 nan 0.000 0.533 72 W N 0.083 121.377 121.300 -0.010 0.000 3.008 72 W HA 0.513 5.173 4.660 -0.000 0.000 0.355 72 W C 2.039 178.607 176.519 0.082 0.000 1.095 72 W CA 0.131 57.491 57.345 0.026 0.000 1.738 72 W CB 0.612 30.026 29.460 -0.076 0.000 1.091 72 W HN 0.133 nan 8.180 nan 0.000 0.574 73 A N 0.785 123.725 122.820 0.200 0.000 2.019 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 73 A C 1.844 179.515 177.584 0.144 0.000 1.164 73 A CA 2.019 54.155 52.037 0.165 0.000 0.644 73 A CB -0.594 18.461 19.000 0.093 0.000 0.805 73 A HN 0.404 nan 8.150 nan 0.000 0.449 74 D N -0.906 119.558 120.400 0.106 0.000 2.347 74 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 74 D C 0.719 177.077 176.300 0.098 0.000 0.976 74 D CA 0.277 54.320 54.000 0.071 0.000 0.884 74 D CB -0.045 40.767 40.800 0.020 0.000 0.915 74 D HN 0.487 nan 8.370 nan 0.000 0.526 75 I N 1.539 122.219 120.570 0.183 0.000 2.404 75 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 75 I C -1.091 175.137 176.117 0.185 0.000 0.992 75 I CA -0.759 60.653 61.300 0.187 0.000 1.149 75 I CB 1.602 39.746 38.000 0.241 0.000 1.315 75 I HN -0.314 nan 8.210 nan 0.000 0.446 76 D N 9.499 129.933 120.400 0.056 0.000 2.308 76 D HA 0.284 4.924 4.640 -0.000 0.000 0.251 76 D C -2.187 173.997 176.300 -0.194 0.000 1.127 76 D CA -0.907 53.075 54.000 -0.030 0.000 0.876 76 D CB 0.988 41.771 40.800 -0.029 0.000 1.176 76 D HN 0.360 nan 8.370 nan 0.000 0.446 77 P HA 0.076 nan 4.420 nan 0.000 0.272 77 P C -0.512 176.604 177.300 -0.308 0.000 1.223 77 P CA -0.414 62.297 63.100 -0.648 0.000 0.784 77 P CB 0.898 32.108 31.700 -0.816 0.000 0.923 78 V N 4.273 124.029 119.914 -0.264 0.000 2.313 78 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 78 V C -1.896 174.135 176.094 -0.106 0.000 1.017 78 V CA -1.924 60.286 62.300 -0.150 0.000 0.823 78 V CB 1.086 32.831 31.823 -0.130 0.000 1.010 78 V HN 0.582 nan 8.190 nan 0.000 0.443 79 P HA 0.081 nan 4.420 nan 0.000 0.272 79 P C -0.641 176.657 177.300 -0.003 0.000 1.223 79 P CA -0.297 62.788 63.100 -0.024 0.000 0.784 79 P CB 0.827 32.523 31.700 -0.007 0.000 0.923 80 Q N 1.822 121.638 119.800 0.027 0.000 2.296 80 Q HA 0.098 4.438 4.340 -0.000 0.000 0.262 80 Q C -0.270 175.759 176.000 0.048 0.000 0.981 80 Q CA -0.353 55.476 55.803 0.044 0.000 0.905 80 Q CB 0.086 28.869 28.738 0.076 0.000 1.186 80 Q HN 0.245 nan 8.270 nan 0.000 0.399 81 N N 3.590 122.310 118.700 0.033 0.000 2.437 81 N HA 0.055 4.795 4.740 -0.000 0.000 0.243 81 N C -0.817 174.715 175.510 0.037 0.000 1.041 81 N CA -0.131 52.937 53.050 0.030 0.000 0.940 81 N CB 0.988 39.486 38.487 0.017 0.000 1.133 81 N HN 0.527 nan 8.380 nan 0.000 0.506 82 D N 2.625 123.050 120.400 0.041 0.000 2.339 82 D HA 0.226 4.866 4.640 -0.000 0.000 0.217 82 D C 0.649 176.962 176.300 0.022 0.000 1.050 82 D CA 0.698 54.720 54.000 0.037 0.000 0.856 82 D CB -0.147 40.678 40.800 0.041 0.000 0.922 82 D HN 0.794 nan 8.370 nan 0.000 0.518 83 G N 1.497 110.309 108.800 0.019 0.000 2.707 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 83 G C -1.814 173.091 174.900 0.010 0.000 1.315 83 G CA -0.353 44.754 45.100 0.012 0.000 0.832 83 G HN -0.059 nan 8.290 nan 0.000 0.573 84 P HA 0.039 nan 4.420 nan 0.000 0.225 84 P C 0.325 177.626 177.300 0.002 0.000 1.156 84 P CA 0.962 64.065 63.100 0.005 0.000 0.787 84 P CB 0.154 31.856 31.700 0.004 0.000 0.802 85 N N 0.708 119.409 118.700 0.001 0.000 2.790 85 N HA 0.276 5.016 4.740 -0.000 0.000 0.256 85 N C -2.599 172.909 175.510 -0.005 0.000 1.409 85 N CA -1.017 52.031 53.050 -0.003 0.000 0.799 85 N CB 0.725 39.211 38.487 -0.003 0.000 1.170 85 N HN 0.136 nan 8.380 nan 0.000 0.507 86 P HA 0.087 nan 4.420 nan 0.000 0.269 86 P C -0.039 177.251 177.300 -0.017 0.000 1.215 86 P CA -0.294 62.800 63.100 -0.010 0.000 0.780 86 P CB 0.834 32.526 31.700 -0.014 0.000 0.898 87 V N -1.088 118.816 119.914 -0.017 0.000 3.001 87 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 87 V C 0.397 176.474 176.094 -0.029 0.000 1.099 87 V CA -1.021 61.267 62.300 -0.021 0.000 0.989 87 V CB 1.538 33.353 31.823 -0.013 0.000 1.040 87 V HN 0.621 nan 8.190 nan 0.000 0.434 88 V N -1.199 118.693 119.914 -0.036 0.000 5.404 88 V HA -0.236 3.883 4.120 -0.000 0.000 0.249 88 V C 0.245 176.293 176.094 -0.077 0.000 0.682 88 V CA 1.703 63.974 62.300 -0.049 0.000 0.608 88 V CB -2.341 29.463 31.823 -0.032 0.000 0.311 88 V HN 1.488 nan 8.190 nan 0.000 0.680 89 Q N 1.064 120.807 119.800 -0.095 0.000 2.314 89 Q HA 0.630 4.970 4.340 -0.000 0.000 0.257 89 Q C -0.085 175.767 176.000 -0.246 0.000 0.975 89 Q CA -0.830 54.889 55.803 -0.139 0.000 0.933 89 Q CB 1.036 29.713 28.738 -0.102 0.000 1.195 89 Q HN 0.860 nan 8.270 nan 0.000 0.426 90 I N 5.078 125.397 120.570 -0.418 0.000 2.352 90 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 90 I C 0.025 175.614 176.117 -0.879 0.000 1.036 90 I CA -0.601 60.325 61.300 -0.625 0.000 1.336 90 I CB 0.894 38.457 38.000 -0.728 0.000 1.407 90 I HN 0.547 nan 8.210 nan 0.000 0.497 91 I N 7.950 128.214 120.570 -0.510 0.000 2.278 91 I HA 0.091 4.261 4.170 -0.000 0.000 0.300 91 I C 0.122 176.051 176.117 -0.314 0.000 1.174 91 I CA -0.267 60.821 61.300 -0.353 0.000 1.347 91 I CB -1.520 36.376 38.000 -0.173 0.000 1.473 91 I HN 0.401 nan 8.210 nan 0.000 0.595 92 Y N 3.076 123.309 120.300 -0.112 0.000 2.550 92 Y HA 0.056 4.606 4.550 -0.000 0.000 0.343 92 Y C 1.685 177.567 175.900 -0.029 0.000 1.245 92 Y CA -0.147 57.863 58.100 -0.150 0.000 1.462 92 Y CB 0.401 38.823 38.460 -0.063 0.000 1.340 92 Y HN 0.617 nan 8.280 nan 0.000 0.604 93 S N 0.137 115.935 115.700 0.164 0.000 2.576 93 S HA -0.084 4.385 4.470 -0.000 0.000 0.272 93 S C 0.863 175.598 174.600 0.225 0.000 1.352 93 S CA -0.294 58.005 58.200 0.166 0.000 1.021 93 S CB 0.792 64.085 63.200 0.154 0.000 0.887 93 S HN 0.827 nan 8.310 nan 0.000 0.542 94 D N 0.964 121.465 120.400 0.168 0.000 2.123 94 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 94 D C 1.807 178.225 176.300 0.197 0.000 0.992 94 D CA 1.619 55.719 54.000 0.166 0.000 0.833 94 D CB -0.125 40.750 40.800 0.124 0.000 0.954 94 D HN 0.656 nan 8.370 nan 0.000 0.455 95 K N -0.948 119.572 120.400 0.199 0.000 2.057 95 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 95 K C 2.237 178.968 176.600 0.218 0.000 1.049 95 K CA 0.813 57.226 56.287 0.210 0.000 0.931 95 K CB -0.389 32.200 32.500 0.149 0.000 0.714 95 K HN 0.216 nan 8.250 nan 0.000 0.440 96 F N 1.746 121.761 119.950 0.108 0.000 2.075 96 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 96 F C 2.669 178.524 175.800 0.092 0.000 1.113 96 F CA 1.505 59.574 58.000 0.114 0.000 1.218 96 F CB -0.067 38.997 39.000 0.107 0.000 0.984 96 F HN -0.107 nan 8.300 nan 0.000 0.472 97 R N 0.297 121.024 120.500 0.377 0.000 2.091 97 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 97 R C 2.020 178.396 176.300 0.126 0.000 1.136 97 R CA 2.157 58.377 56.100 0.199 0.000 0.959 97 R CB -0.747 29.685 30.300 0.219 0.000 0.856 97 R HN 0.453 nan 8.270 nan 0.000 0.437 98 D N -0.605 119.886 120.400 0.152 0.000 2.092 98 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 98 D C 1.818 178.177 176.300 0.097 0.000 0.994 98 D CA 1.719 55.819 54.000 0.167 0.000 0.828 98 D CB 0.065 40.979 40.800 0.190 0.000 0.963 98 D HN 0.084 nan 8.370 nan 0.000 0.450 99 V N -0.391 119.502 119.914 -0.034 0.000 2.343 99 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 99 V C 1.973 177.808 176.094 -0.431 0.000 1.051 99 V CA 1.683 63.779 62.300 -0.340 0.000 1.036 99 V CB -0.747 30.828 31.823 -0.413 0.000 0.654 99 V HN 0.342 nan 8.190 nan 0.000 0.451 100 Y N 0.098 120.225 120.300 -0.290 0.000 2.395 100 Y HA -0.125 4.424 4.550 -0.000 0.000 0.293 100 Y C 2.398 178.227 175.900 -0.118 0.000 1.123 100 Y CA 1.303 59.261 58.100 -0.237 0.000 1.227 100 Y CB -0.217 38.017 38.460 -0.377 0.000 1.012 100 Y HN 0.299 nan 8.280 nan 0.000 0.552 101 D N -0.927 119.463 120.400 -0.017 0.000 2.117 101 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 101 D C 1.725 177.857 176.300 -0.279 0.000 0.987 101 D CA 1.605 55.532 54.000 -0.121 0.000 0.829 101 D CB -0.453 40.268 40.800 -0.132 0.000 0.961 101 D HN 0.351 nan 8.370 nan 0.000 0.460 102 Y N -0.673 119.486 120.300 -0.235 0.000 2.337 102 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 102 Y C 2.084 177.804 175.900 -0.300 0.000 1.123 102 Y CA 0.398 58.302 58.100 -0.327 0.000 1.201 102 Y CB -0.361 37.695 38.460 -0.675 0.000 1.011 102 Y HN -0.070 nan 8.280 nan 0.000 0.545 103 F N 1.044 120.791 119.950 -0.339 0.000 2.102 103 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 103 F C 2.259 177.913 175.800 -0.243 0.000 1.105 103 F CA 1.581 59.379 58.000 -0.337 0.000 1.239 103 F CB -0.314 38.381 39.000 -0.507 0.000 0.991 103 F HN -0.179 nan 8.300 nan 0.000 0.474 104 R N 0.117 120.483 120.500 -0.224 0.000 2.105 104 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 104 R C 2.438 178.547 176.300 -0.318 0.000 1.135 104 R CA 1.174 57.110 56.100 -0.273 0.000 0.967 104 R CB -0.808 29.432 30.300 -0.100 0.000 0.861 104 R HN 0.429 nan 8.270 nan 0.000 0.442 105 A N 0.874 123.538 122.820 -0.261 0.000 1.873 105 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 105 A C 2.371 179.850 177.584 -0.175 0.000 1.186 105 A CA 1.754 53.679 52.037 -0.187 0.000 0.616 105 A CB -0.728 18.180 19.000 -0.153 0.000 0.823 105 A HN 0.251 nan 8.150 nan 0.000 0.442 106 V N -2.176 117.621 119.914 -0.195 0.000 2.427 106 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 106 V C 2.288 178.120 176.094 -0.438 0.000 1.051 106 V CA 1.940 64.141 62.300 -0.165 0.000 1.048 106 V CB -0.991 30.851 31.823 0.032 0.000 0.666 106 V HN 0.320 nan 8.190 nan 0.000 0.456 107 L N 0.458 121.194 121.223 -0.811 0.000 2.027 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 107 L C 2.750 179.348 176.870 -0.453 0.000 1.074 107 L CA 2.518 56.790 54.840 -0.947 0.000 0.745 107 L CB -0.873 40.523 42.059 -1.105 0.000 0.898 107 L HN 0.496 nan 8.230 nan 0.000 0.433 108 Q N -0.814 118.792 119.800 -0.323 0.000 2.124 108 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 108 Q C 2.176 178.107 176.000 -0.115 0.000 0.977 108 Q CA 1.624 57.321 55.803 -0.177 0.000 0.850 108 Q CB -0.002 28.650 28.738 -0.143 0.000 0.901 108 Q HN 0.458 nan 8.270 nan 0.000 0.429 109 R N 0.075 120.509 120.500 -0.110 0.000 2.276 109 R HA -0.035 4.305 4.340 -0.000 0.000 0.196 109 R C -0.040 176.254 176.300 -0.010 0.000 0.961 109 R CA 0.608 56.681 56.100 -0.046 0.000 1.024 109 R CB 0.232 30.517 30.300 -0.025 0.000 0.940 109 R HN 0.239 nan 8.270 nan 0.000 0.480 110 D N 2.012 122.398 120.400 -0.023 0.000 2.689 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.237 110 D C -0.685 175.720 176.300 0.175 0.000 1.148 110 D CA 0.697 54.760 54.000 0.105 0.000 0.656 110 D CB -0.822 40.042 40.800 0.106 0.000 1.050 110 D HN 0.349 nan 8.370 nan 0.000 0.426 111 E N 0.915 121.221 120.200 0.177 0.000 2.104 111 E HA 0.048 4.397 4.350 -0.000 0.000 0.278 111 E C 0.014 176.751 176.600 0.229 0.000 1.127 111 E CA -0.431 56.063 56.400 0.156 0.000 0.897 111 E CB 0.405 30.169 29.700 0.106 0.000 1.043 111 E HN 0.126 nan 8.360 nan 0.000 0.410 112 R N 3.467 124.032 120.500 0.108 0.000 3.235 112 R HA 0.145 4.485 4.340 -0.000 0.000 0.232 112 R C -0.461 175.830 176.300 -0.014 0.000 1.475 112 R CA -0.208 55.901 56.100 0.016 0.000 1.405 112 R CB 0.042 30.323 30.300 -0.032 0.000 1.266 112 R HN 0.417 nan 8.270 nan 0.000 0.650 113 S N -1.207 114.503 115.700 0.017 0.000 2.634 113 S HA 0.224 4.694 4.470 -0.000 0.000 0.296 113 S C 0.909 175.518 174.600 0.014 0.000 1.104 113 S CA -0.894 57.297 58.200 -0.014 0.000 0.920 113 S CB 2.482 65.659 63.200 -0.039 0.000 1.111 113 S HN 0.300 nan 8.310 nan 0.000 0.493 114 E N 1.568 121.753 120.200 -0.024 0.000 2.118 114 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 114 E C 2.082 178.729 176.600 0.078 0.000 0.992 114 E CA 2.111 58.520 56.400 0.014 0.000 0.804 114 E CB -0.266 29.401 29.700 -0.055 0.000 0.741 114 E HN 0.762 nan 8.360 nan 0.000 0.458 115 R N 0.085 120.588 120.500 0.004 0.000 2.081 115 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 115 R C 2.371 178.879 176.300 0.346 0.000 1.131 115 R CA 1.442 57.581 56.100 0.065 0.000 0.960 115 R CB -0.778 29.296 30.300 -0.378 0.000 0.856 115 R HN 0.132 nan 8.270 nan 0.000 0.436 116 A N 1.147 124.138 122.820 0.286 0.000 1.908 116 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 116 A C 2.060 179.833 177.584 0.315 0.000 1.181 116 A CA 1.294 53.575 52.037 0.408 0.000 0.627 116 A CB -0.791 18.450 19.000 0.401 0.000 0.818 116 A HN 0.481 nan 8.150 nan 0.000 0.445 117 F N 0.793 120.786 119.950 0.072 0.000 2.091 117 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 117 F C 2.153 177.934 175.800 -0.032 0.000 1.103 117 F CA 2.275 60.264 58.000 -0.020 0.000 1.228 117 F CB -0.224 38.728 39.000 -0.080 0.000 0.984 117 F HN 0.147 nan 8.300 nan 0.000 0.477 118 K N -0.301 120.080 120.400 -0.031 0.000 2.097 118 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 118 K C 1.960 178.514 176.600 -0.076 0.000 1.050 118 K CA 1.359 57.567 56.287 -0.132 0.000 0.938 118 K CB -0.549 31.963 32.500 0.020 0.000 0.718 118 K HN 0.277 nan 8.250 nan 0.000 0.442 119 L N 1.568 122.830 121.223 0.064 0.000 2.042 119 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 119 L C 2.351 179.086 176.870 -0.226 0.000 1.076 119 L CA 2.310 57.102 54.840 -0.080 0.000 0.749 119 L CB -1.127 40.847 42.059 -0.141 0.000 0.893 119 L HN 0.328 nan 8.230 nan 0.000 0.432 120 T N -2.576 111.866 114.554 -0.187 0.000 2.803 120 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 120 T C 2.098 176.514 174.700 -0.473 0.000 1.052 120 T CA 1.511 63.417 62.100 -0.323 0.000 1.136 120 T CB -0.677 68.057 68.868 -0.224 0.000 0.864 120 T HN 0.495 nan 8.240 nan 0.000 0.467 121 R N 1.199 121.413 120.500 -0.476 0.000 2.091 121 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 121 R C 1.822 177.960 176.300 -0.271 0.000 1.136 121 R CA 2.041 57.889 56.100 -0.421 0.000 0.959 121 R CB -0.471 29.559 30.300 -0.449 0.000 0.856 121 R HN 0.409 nan 8.270 nan 0.000 0.437 122 D N 0.265 120.530 120.400 -0.226 0.000 2.117 122 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 122 D C 1.764 177.876 176.300 -0.314 0.000 0.982 122 D CA 1.435 55.326 54.000 -0.182 0.000 0.828 122 D CB -0.283 40.496 40.800 -0.034 0.000 0.967 122 D HN 0.367 nan 8.370 nan 0.000 0.464 123 A N 0.807 123.328 122.820 -0.499 0.000 1.908 123 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 123 A C 2.372 179.695 177.584 -0.434 0.000 1.181 123 A CA 0.975 52.571 52.037 -0.735 0.000 0.627 123 A CB -0.753 17.574 19.000 -1.121 0.000 0.818 123 A HN 0.192 nan 8.150 nan 0.000 0.445 124 I N -0.778 119.520 120.570 -0.453 0.000 2.226 124 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 124 I C 2.551 178.577 176.117 -0.153 0.000 1.100 124 I CA 1.751 62.820 61.300 -0.385 0.000 1.374 124 I CB -0.300 37.313 38.000 -0.645 0.000 1.057 124 I HN 0.500 nan 8.210 nan 0.000 0.413 125 E N 1.077 121.198 120.200 -0.132 0.000 2.118 125 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 125 E C 2.318 178.910 176.600 -0.013 0.000 0.992 125 E CA 1.189 57.556 56.400 -0.054 0.000 0.804 125 E CB 0.004 29.666 29.700 -0.064 0.000 0.741 125 E HN 0.457 nan 8.360 nan 0.000 0.458 126 L N -0.015 121.190 121.223 -0.031 0.000 2.109 126 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 126 L C 0.953 177.946 176.870 0.205 0.000 1.086 126 L CA 0.617 55.504 54.840 0.079 0.000 0.760 126 L CB 0.045 42.067 42.059 -0.062 0.000 0.910 126 L HN 0.082 nan 8.230 nan 0.000 0.437 127 N N -0.893 117.887 118.700 0.133 0.000 2.701 127 N HA 0.233 4.973 4.740 -0.000 0.000 0.258 127 N C 0.054 175.641 175.510 0.129 0.000 1.262 127 N CA 0.145 53.294 53.050 0.165 0.000 0.780 127 N CB 1.329 39.938 38.487 0.203 0.000 1.380 127 N HN 0.016 nan 8.380 nan 0.000 0.548 128 A N 1.977 124.895 122.820 0.163 0.000 2.209 128 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 128 A C 1.642 179.483 177.584 0.429 0.000 1.158 128 A CA 1.209 53.427 52.037 0.302 0.000 0.742 128 A CB -0.191 18.975 19.000 0.276 0.000 0.790 128 A HN 0.638 nan 8.150 nan 0.000 0.472 129 A N -0.274 122.714 122.820 0.279 0.000 2.251 129 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 129 A C 0.981 178.745 177.584 0.301 0.000 1.187 129 A CA -0.146 52.059 52.037 0.282 0.000 0.823 129 A CB -0.375 18.754 19.000 0.214 0.000 0.846 129 A HN 0.387 nan 8.150 nan 0.000 0.486 130 N N 1.068 119.904 118.700 0.227 0.000 2.434 130 N HA 0.040 4.780 4.740 -0.000 0.000 0.273 130 N C 0.668 176.273 175.510 0.158 0.000 1.210 130 N CA -0.092 52.995 53.050 0.063 0.000 0.992 130 N CB 0.068 38.525 38.487 -0.051 0.000 1.355 130 N HN 0.564 nan 8.380 nan 0.000 0.495 131 Y N 1.689 122.156 120.300 0.278 0.000 2.421 131 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 131 Y C 1.827 177.924 175.900 0.328 0.000 1.136 131 Y CA 0.577 58.872 58.100 0.326 0.000 1.255 131 Y CB -0.718 37.854 38.460 0.187 0.000 0.991 131 Y HN 0.182 nan 8.280 nan 0.000 0.552 132 T N 0.643 115.031 114.554 -0.277 0.000 2.708 132 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 132 T C 2.051 176.907 174.700 0.260 0.000 1.037 132 T CA 1.849 63.976 62.100 0.046 0.000 1.146 132 T CB -0.663 68.171 68.868 -0.056 0.000 0.865 132 T HN 0.285 nan 8.240 nan 0.000 0.435 133 V N -0.189 119.712 119.914 -0.021 0.000 2.295 133 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 133 V C 2.109 178.223 176.094 0.033 0.000 1.049 133 V CA 1.459 63.630 62.300 -0.215 0.000 1.024 133 V CB -0.819 30.576 31.823 -0.713 0.000 0.648 133 V HN 0.581 nan 8.190 nan 0.000 0.447 134 W N -0.502 120.850 121.300 0.087 0.000 2.338 134 W HA -0.190 4.470 4.660 -0.000 0.000 0.304 134 W C 2.654 179.322 176.519 0.248 0.000 1.212 134 W CA 1.862 59.275 57.345 0.114 0.000 1.264 134 W CB -0.561 28.973 29.460 0.122 0.000 1.142 134 W HN 0.323 nan 8.180 nan 0.000 0.512 135 H N -1.026 118.337 119.070 0.489 0.000 2.321 135 H HA -0.239 4.317 4.556 -0.000 0.000 0.300 135 H C 2.103 177.682 175.328 0.419 0.000 1.087 135 H CA 2.079 58.385 56.048 0.429 0.000 1.319 135 H CB -0.708 29.290 29.762 0.393 0.000 1.379 135 H HN 0.152 nan 8.280 nan 0.000 0.501 136 F N 1.910 122.039 119.950 0.299 0.000 2.134 136 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 136 F C 3.021 178.932 175.800 0.185 0.000 1.097 136 F CA 1.633 59.769 58.000 0.227 0.000 1.264 136 F CB -0.456 38.752 39.000 0.345 0.000 1.001 136 F HN 0.054 nan 8.300 nan 0.000 0.479 137 R N 0.209 120.829 120.500 0.200 0.000 2.091 137 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 137 R C 2.416 178.857 176.300 0.234 0.000 1.136 137 R CA 1.712 57.906 56.100 0.156 0.000 0.959 137 R CB -0.214 30.131 30.300 0.074 0.000 0.856 137 R HN 0.246 nan 8.270 nan 0.000 0.437 138 R N -0.341 120.320 120.500 0.269 0.000 2.092 138 R HA -0.066 4.273 4.340 -0.000 0.000 0.231 138 R C 2.285 178.686 176.300 0.168 0.000 1.119 138 R CA 1.374 57.664 56.100 0.317 0.000 0.970 138 R CB -0.231 30.243 30.300 0.291 0.000 0.864 138 R HN 0.109 nan 8.270 nan 0.000 0.440 139 V N 1.718 121.594 119.914 -0.063 0.000 2.332 139 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 139 V C 2.300 178.278 176.094 -0.193 0.000 1.055 139 V CA 1.744 63.956 62.300 -0.148 0.000 1.038 139 V CB -0.416 31.279 31.823 -0.214 0.000 0.651 139 V HN 0.285 nan 8.190 nan 0.000 0.450 140 L N -1.011 120.049 121.223 -0.272 0.000 2.056 140 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 140 L C 2.426 179.168 176.870 -0.212 0.000 1.078 140 L CA 1.320 56.017 54.840 -0.239 0.000 0.749 140 L CB -0.584 41.388 42.059 -0.145 0.000 0.901 140 L HN 0.280 nan 8.230 nan 0.000 0.433 141 L N -0.349 120.825 121.223 -0.082 0.000 2.013 141 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 141 L C 2.848 179.607 176.870 -0.185 0.000 1.073 141 L CA 1.351 56.128 54.840 -0.106 0.000 0.753 141 L CB -0.524 41.670 42.059 0.224 0.000 0.890 141 L HN 0.242 nan 8.230 nan 0.000 0.432 142 K N -0.479 119.806 120.400 -0.191 0.000 2.007 142 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 142 K C 2.297 178.759 176.600 -0.229 0.000 1.047 142 K CA 1.381 57.487 56.287 -0.302 0.000 0.937 142 K CB -0.470 31.830 32.500 -0.334 0.000 0.718 142 K HN 0.158 nan 8.250 nan 0.000 0.438 143 S N 1.525 117.113 115.700 -0.187 0.000 2.383 143 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 143 S C 1.858 176.357 174.600 -0.167 0.000 1.030 143 S CA 1.073 59.178 58.200 -0.157 0.000 1.002 143 S CB -0.109 63.006 63.200 -0.142 0.000 0.829 143 S HN 0.213 nan 8.310 nan 0.000 0.467 144 L N 0.947 122.042 121.223 -0.213 0.000 2.607 144 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 144 L C 0.088 176.825 176.870 -0.220 0.000 1.123 144 L CA -0.033 54.671 54.840 -0.225 0.000 0.890 144 L CB -0.192 41.681 42.059 -0.310 0.000 1.103 144 L HN 0.134 nan 8.230 nan 0.000 0.468 145 Q N 0.921 120.593 119.800 -0.214 0.000 2.439 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.325 145 Q C -0.316 175.569 176.000 -0.192 0.000 1.372 145 Q CA 0.847 56.535 55.803 -0.192 0.000 0.909 145 Q CB -1.175 27.474 28.738 -0.149 0.000 1.167 145 Q HN 0.346 nan 8.270 nan 0.000 0.418 146 K N 1.190 121.443 120.400 -0.246 0.000 2.355 146 K HA 0.073 4.393 4.320 -0.000 0.000 0.270 146 K C 0.361 176.886 176.600 -0.125 0.000 1.003 146 K CA -0.321 55.816 56.287 -0.249 0.000 0.957 146 K CB 0.432 32.675 32.500 -0.430 0.000 0.939 146 K HN 0.134 nan 8.250 nan 0.000 0.482 147 D N 2.781 123.137 120.400 -0.073 0.000 2.363 147 D HA -0.035 4.605 4.640 -0.000 0.000 0.263 147 D C 0.939 177.249 176.300 0.017 0.000 1.258 147 D CA 0.144 54.139 54.000 -0.007 0.000 0.907 147 D CB 0.485 41.302 40.800 0.028 0.000 1.107 147 D HN 0.345 nan 8.370 nan 0.000 0.495 148 L N 3.966 125.178 121.223 -0.018 0.000 2.291 148 L HA -0.109 4.231 4.340 -0.000 0.000 0.214 148 L C 2.049 178.866 176.870 -0.087 0.000 1.120 148 L CA 0.421 55.240 54.840 -0.034 0.000 0.799 148 L CB -0.315 41.715 42.059 -0.049 0.000 0.925 148 L HN 0.524 nan 8.230 nan 0.000 0.446 149 H N 0.077 119.175 119.070 0.048 0.000 2.395 149 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 149 H C 2.046 177.401 175.328 0.045 0.000 1.070 149 H CA 0.965 57.033 56.048 0.033 0.000 1.356 149 H CB 0.269 30.042 29.762 0.018 0.000 1.401 149 H HN 0.310 nan 8.280 nan 0.000 0.524 150 E N 0.895 121.193 120.200 0.162 0.000 2.110 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 150 E C 2.188 178.886 176.600 0.165 0.000 0.988 150 E CA 0.702 57.184 56.400 0.136 0.000 0.804 150 E CB -0.023 29.743 29.700 0.110 0.000 0.745 150 E HN 0.441 nan 8.360 nan 0.000 0.458 151 E N 0.336 120.639 120.200 0.171 0.000 2.106 151 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 151 E C 1.921 178.650 176.600 0.215 0.000 0.984 151 E CA 0.756 57.310 56.400 0.255 0.000 0.806 151 E CB -0.054 29.806 29.700 0.268 0.000 0.750 151 E HN 0.041 nan 8.360 nan 0.000 0.458 152 M N 0.690 120.345 119.600 0.092 0.000 2.149 152 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 152 M C 1.546 177.832 176.300 -0.024 0.000 1.064 152 M CA 1.213 56.513 55.300 -0.001 0.000 1.102 152 M CB -1.029 31.561 32.600 -0.016 0.000 1.369 152 M HN 0.155 nan 8.290 nan 0.000 0.408 153 N N -0.295 118.435 118.700 0.049 0.000 2.188 153 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 153 N C 1.636 177.180 175.510 0.057 0.000 1.018 153 N CA 1.096 54.167 53.050 0.035 0.000 0.858 153 N CB -0.741 37.789 38.487 0.073 0.000 0.989 153 N HN 0.417 nan 8.380 nan 0.000 0.426 154 Y N 1.410 121.714 120.300 0.008 0.000 2.089 154 Y HA -0.129 4.421 4.550 -0.000 0.000 0.282 154 Y C 2.276 178.174 175.900 -0.004 0.000 1.139 154 Y CA 1.127 59.236 58.100 0.016 0.000 1.123 154 Y CB -0.693 37.799 38.460 0.054 0.000 0.980 154 Y HN -0.079 nan 8.280 nan 0.000 0.493 155 I N 0.263 120.715 120.570 -0.197 0.000 2.361 155 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 155 I C 2.201 178.066 176.117 -0.420 0.000 1.133 155 I CA 2.034 63.133 61.300 -0.336 0.000 1.413 155 I CB -0.855 37.072 38.000 -0.121 0.000 1.073 155 I HN 0.353 nan 8.210 nan 0.000 0.424 156 T N 0.627 114.943 114.554 -0.397 0.000 2.684 156 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 156 T C 1.977 176.565 174.700 -0.186 0.000 1.036 156 T CA 1.639 63.468 62.100 -0.452 0.000 1.148 156 T CB -0.616 68.029 68.868 -0.371 0.000 0.863 156 T HN 0.509 nan 8.240 nan 0.000 0.436 157 A N 1.479 124.203 122.820 -0.160 0.000 1.877 157 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 157 A C 2.268 179.765 177.584 -0.146 0.000 1.186 157 A CA 1.150 53.126 52.037 -0.102 0.000 0.620 157 A CB -0.678 18.281 19.000 -0.068 0.000 0.822 157 A HN 0.384 nan 8.150 nan 0.000 0.443 158 I N 0.005 120.405 120.570 -0.282 0.000 2.179 158 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 158 I C 2.453 178.452 176.117 -0.198 0.000 1.088 158 I CA 1.405 62.545 61.300 -0.266 0.000 1.357 158 I CB -1.154 36.596 38.000 -0.417 0.000 1.051 158 I HN 0.313 nan 8.210 nan 0.000 0.409 159 I N 0.405 120.818 120.570 -0.261 0.000 2.226 159 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 159 I C 2.479 178.533 176.117 -0.106 0.000 1.100 159 I CA 1.035 62.163 61.300 -0.287 0.000 1.374 159 I CB -0.388 37.326 38.000 -0.477 0.000 1.057 159 I HN 0.213 nan 8.210 nan 0.000 0.413 160 E N 0.863 121.053 120.200 -0.015 0.000 2.130 160 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 160 E C 2.013 178.606 176.600 -0.011 0.000 0.998 160 E CA 1.492 57.896 56.400 0.007 0.000 0.806 160 E CB -0.185 29.539 29.700 0.039 0.000 0.738 160 E HN 0.615 nan 8.360 nan 0.000 0.459 161 E N 0.108 120.291 120.200 -0.028 0.000 2.112 161 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 161 E C 0.563 177.160 176.600 -0.006 0.000 0.979 161 E CA 0.509 56.900 56.400 -0.016 0.000 0.814 161 E CB 0.246 29.933 29.700 -0.022 0.000 0.762 161 E HN 0.144 nan 8.360 nan 0.000 0.460 162 Q N 0.164 119.951 119.800 -0.022 0.000 3.300 162 Q HA 0.131 4.470 4.340 -0.000 0.000 0.271 162 Q C -2.183 173.811 176.000 -0.011 0.000 0.926 162 Q CA -1.177 54.624 55.803 -0.004 0.000 0.788 162 Q CB 1.512 30.253 28.738 0.004 0.000 1.385 162 Q HN 0.127 nan 8.270 nan 0.000 0.424 163 P HA -0.068 nan 4.420 nan 0.000 0.236 163 P C -0.148 177.339 177.300 0.312 0.000 1.177 163 P CA 0.558 63.764 63.100 0.177 0.000 0.773 163 P CB 0.328 32.142 31.700 0.191 0.000 0.878 164 K N 1.170 121.663 120.400 0.155 0.000 2.457 164 K HA 0.247 4.567 4.320 -0.000 0.000 0.226 164 K C 0.010 176.590 176.600 -0.034 0.000 1.114 164 K CA -0.257 56.109 56.287 0.131 0.000 1.089 164 K CB 0.000 32.583 32.500 0.138 0.000 1.739 164 K HN -0.019 nan 8.250 nan 0.000 0.473 165 N N 0.857 119.406 118.700 -0.252 0.000 2.452 165 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 165 N C -0.263 175.052 175.510 -0.325 0.000 1.078 165 N CA -0.368 52.568 53.050 -0.190 0.000 0.947 165 N CB 0.847 39.305 38.487 -0.048 0.000 1.655 165 N HN 0.124 nan 8.380 nan 0.000 0.490 166 Y N 1.970 122.159 120.300 -0.185 0.000 2.263 166 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 166 Y C 2.048 177.904 175.900 -0.075 0.000 1.130 166 Y CA 1.307 59.352 58.100 -0.092 0.000 1.179 166 Y CB 0.359 38.829 38.460 0.017 0.000 0.998 166 Y HN 0.590 nan 8.280 nan 0.000 0.532 167 Q N -0.316 119.480 119.800 -0.007 0.000 2.119 167 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 167 Q C 2.543 178.147 176.000 -0.660 0.000 0.972 167 Q CA 1.805 57.423 55.803 -0.308 0.000 0.847 167 Q CB -0.642 27.818 28.738 -0.464 0.000 0.903 167 Q HN 0.537 nan 8.270 nan 0.000 0.433 168 V N -3.156 116.397 119.914 -0.601 0.000 2.453 168 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 168 V C 1.574 177.349 176.094 -0.533 0.000 1.048 168 V CA 1.294 63.162 62.300 -0.721 0.000 1.049 168 V CB -0.989 30.514 31.823 -0.533 0.000 0.672 168 V HN 0.349 nan 8.190 nan 0.000 0.457 169 W N 0.271 121.395 121.300 -0.294 0.000 2.381 169 W HA -0.003 4.657 4.660 -0.000 0.000 0.301 169 W C 2.702 179.095 176.519 -0.210 0.000 1.205 169 W CA 1.588 58.786 57.345 -0.246 0.000 1.285 169 W CB -0.591 28.782 29.460 -0.144 0.000 1.133 169 W HN 0.425 nan 8.180 nan 0.000 0.521 170 H N -1.398 117.660 119.070 -0.020 0.000 2.353 170 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 170 H C 2.078 177.303 175.328 -0.172 0.000 1.090 170 H CA 2.468 58.465 56.048 -0.085 0.000 1.327 170 H CB -0.568 29.157 29.762 -0.061 0.000 1.383 170 H HN 0.159 nan 8.280 nan 0.000 0.508 171 H N 0.235 119.045 119.070 -0.435 0.000 2.319 171 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 171 H C 2.646 177.735 175.328 -0.399 0.000 1.092 171 H CA 2.141 57.918 56.048 -0.451 0.000 1.302 171 H CB -0.114 29.346 29.762 -0.504 0.000 1.373 171 H HN 0.267 nan 8.280 nan 0.000 0.497 172 R N 0.240 120.545 120.500 -0.326 0.000 2.083 172 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 172 R C 2.588 178.755 176.300 -0.220 0.000 1.137 172 R CA 1.881 57.795 56.100 -0.311 0.000 0.951 172 R CB -0.226 29.838 30.300 -0.393 0.000 0.851 172 R HN 0.346 nan 8.270 nan 0.000 0.434 173 R N 0.052 120.427 120.500 -0.209 0.000 2.091 173 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 173 R C 1.999 178.046 176.300 -0.422 0.000 1.136 173 R CA 1.848 57.779 56.100 -0.282 0.000 0.959 173 R CB -0.299 29.671 30.300 -0.549 0.000 0.856 173 R HN 0.155 nan 8.270 nan 0.000 0.437 174 V N 1.488 121.016 119.914 -0.643 0.000 2.343 174 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 174 V C 2.401 177.992 176.094 -0.838 0.000 1.051 174 V CA 1.794 63.593 62.300 -0.836 0.000 1.036 174 V CB -0.405 30.773 31.823 -1.074 0.000 0.654 174 V HN 0.345 nan 8.190 nan 0.000 0.451 175 L N -0.528 120.320 121.223 -0.625 0.000 2.017 175 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 175 L C 2.488 179.316 176.870 -0.070 0.000 1.073 175 L CA 1.238 55.886 54.840 -0.320 0.000 0.745 175 L CB -0.779 41.123 42.059 -0.262 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.127 119.791 119.914 0.007 0.000 2.343 176 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 176 V C 2.382 178.673 176.094 0.329 0.000 1.051 176 V CA 1.831 64.238 62.300 0.179 0.000 1.036 176 V CB -0.556 31.473 31.823 0.344 0.000 0.654 176 V HN 0.448 nan 8.190 nan 0.000 0.451 177 E N -0.917 119.487 120.200 0.339 0.000 2.058 177 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 177 E C 2.116 178.925 176.600 0.347 0.000 0.997 177 E CA 1.783 58.400 56.400 0.360 0.000 0.801 177 E CB -0.192 29.623 29.700 0.191 0.000 0.746 177 E HN 0.656 nan 8.360 nan 0.000 0.450 178 W N 0.515 121.866 121.300 0.085 0.000 2.381 178 W HA -0.033 4.627 4.660 -0.000 0.000 0.301 178 W C 1.948 178.482 176.519 0.024 0.000 1.205 178 W CA 0.634 57.998 57.345 0.031 0.000 1.285 178 W CB -0.726 28.719 29.460 -0.026 0.000 1.133 178 W HN 0.103 nan 8.180 nan 0.000 0.521 179 L N 0.311 121.678 121.223 0.241 0.000 2.418 179 L HA 0.036 4.375 4.340 -0.000 0.000 0.218 179 L C 0.922 177.871 176.870 0.132 0.000 1.125 179 L CA 0.357 55.263 54.840 0.109 0.000 0.835 179 L CB -0.457 41.594 42.059 -0.014 0.000 0.953 179 L HN -0.173 nan 8.230 nan 0.000 0.454 180 R N 1.010 121.642 120.500 0.219 0.000 3.387 180 R HA -0.218 4.122 4.340 -0.000 0.000 0.254 180 R C -0.378 175.979 176.300 0.095 0.000 1.006 180 R CA 0.704 56.982 56.100 0.296 0.000 0.677 180 R CB -2.377 28.085 30.300 0.271 0.000 1.063 180 R HN 0.357 nan 8.270 nan 0.000 0.453 181 D N -0.047 120.314 120.400 -0.066 0.000 2.420 181 D HA 0.270 4.910 4.640 -0.000 0.000 0.255 181 D C -1.594 174.500 176.300 -0.343 0.000 1.185 181 D CA -2.043 51.860 54.000 -0.160 0.000 0.904 181 D CB 1.183 41.985 40.800 0.004 0.000 1.102 181 D HN -0.029 nan 8.370 nan 0.000 0.534 182 P HA 0.031 nan 4.420 nan 0.000 0.262 182 P C 0.914 178.039 177.300 -0.293 0.000 1.304 182 P CA 0.062 62.779 63.100 -0.638 0.000 0.859 182 P CB 0.241 31.270 31.700 -1.119 0.000 1.310 183 S N 0.114 115.699 115.700 -0.192 0.000 2.419 183 S HA -0.178 4.291 4.470 -0.000 0.000 0.233 183 S C 1.793 176.356 174.600 -0.062 0.000 1.016 183 S CA 0.949 59.084 58.200 -0.108 0.000 0.974 183 S CB -0.894 62.265 63.200 -0.069 0.000 0.786 183 S HN 0.264 nan 8.310 nan 0.000 0.492 184 Q N -0.122 119.653 119.800 -0.041 0.000 2.356 184 Q HA 0.161 4.501 4.340 -0.000 0.000 0.205 184 Q C 1.586 177.621 176.000 0.059 0.000 0.901 184 Q CA 0.104 55.910 55.803 0.005 0.000 0.938 184 Q CB 0.138 28.877 28.738 0.001 0.000 1.081 184 Q HN 0.487 nan 8.270 nan 0.000 0.517 185 E N 1.348 121.570 120.200 0.038 0.000 2.017 185 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 185 E C 2.038 178.708 176.600 0.117 0.000 0.997 185 E CA 1.044 57.526 56.400 0.137 0.000 0.804 185 E CB -0.260 29.491 29.700 0.085 0.000 0.757 185 E HN 0.355 nan 8.360 nan 0.000 0.448 186 L N 0.801 122.016 121.223 -0.014 0.000 2.083 186 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 186 L C 2.682 179.478 176.870 -0.124 0.000 1.083 186 L CA 1.394 56.169 54.840 -0.108 0.000 0.752 186 L CB -0.429 41.531 42.059 -0.166 0.000 0.899 186 L HN 0.188 nan 8.230 nan 0.000 0.433 187 E N 0.264 120.435 120.200 -0.048 0.000 2.072 187 E HA -0.258 4.091 4.350 -0.000 0.000 0.191 187 E C 2.182 178.792 176.600 0.017 0.000 0.985 187 E CA 1.157 57.539 56.400 -0.030 0.000 0.801 187 E CB -0.114 29.588 29.700 0.003 0.000 0.750 187 E HN 0.358 nan 8.360 nan 0.000 0.452 188 F N 1.507 121.437 119.950 -0.035 0.000 2.075 188 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 188 F C 1.941 177.749 175.800 0.013 0.000 1.113 188 F CA 1.628 59.621 58.000 -0.012 0.000 1.218 188 F CB -0.329 38.669 39.000 -0.003 0.000 0.984 188 F HN -0.001 nan 8.300 nan 0.000 0.472 189 I N 0.620 121.128 120.570 -0.103 0.000 2.208 189 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 189 I C 2.724 178.665 176.117 -0.293 0.000 1.097 189 I CA 1.309 62.492 61.300 -0.196 0.000 1.363 189 I CB -1.089 36.897 38.000 -0.024 0.000 1.051 189 I HN 0.268 nan 8.210 nan 0.000 0.413 190 A N 0.326 122.996 122.820 -0.250 0.000 1.978 190 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 190 A C 1.975 179.484 177.584 -0.126 0.000 1.170 190 A CA 2.457 54.391 52.037 -0.171 0.000 0.636 190 A CB -0.772 18.116 19.000 -0.187 0.000 0.810 190 A HN 0.494 nan 8.150 nan 0.000 0.448 191 D N -0.493 119.794 120.400 -0.187 0.000 2.117 191 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 191 D C 1.778 177.956 176.300 -0.203 0.000 0.982 191 D CA 1.179 55.078 54.000 -0.167 0.000 0.828 191 D CB -0.086 40.621 40.800 -0.154 0.000 0.967 191 D HN 0.279 nan 8.370 nan 0.000 0.464 192 I N 0.629 120.994 120.570 -0.342 0.000 2.163 192 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 192 I C 2.367 178.399 176.117 -0.142 0.000 1.085 192 I CA 1.007 62.165 61.300 -0.237 0.000 1.347 192 I CB -1.093 36.773 38.000 -0.224 0.000 1.044 192 I HN 0.241 nan 8.210 nan 0.000 0.408 193 L N 0.288 121.400 121.223 -0.186 0.000 2.275 193 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 193 L C 2.128 178.965 176.870 -0.055 0.000 1.119 193 L CA 0.932 55.676 54.840 -0.160 0.000 0.790 193 L CB -0.683 41.211 42.059 -0.275 0.000 0.919 193 L HN 0.300 nan 8.230 nan 0.000 0.443 194 N N -0.041 118.632 118.700 -0.045 0.000 2.309 194 N HA -0.188 4.552 4.740 -0.000 0.000 0.182 194 N C 1.858 177.362 175.510 -0.010 0.000 1.018 194 N CA 1.161 54.203 53.050 -0.014 0.000 0.876 194 N CB 0.158 38.637 38.487 -0.013 0.000 0.972 194 N HN 0.360 nan 8.380 nan 0.000 0.434 195 Q N -1.449 118.338 119.800 -0.022 0.000 2.250 195 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 195 Q C -0.513 175.494 176.000 0.012 0.000 0.941 195 Q CA 0.697 56.496 55.803 -0.005 0.000 0.872 195 Q CB 0.491 29.222 28.738 -0.011 0.000 0.965 195 Q HN 0.209 nan 8.270 nan 0.000 0.480 196 D N -1.171 119.236 120.400 0.012 0.000 2.375 196 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 196 D C -0.469 175.860 176.300 0.049 0.000 1.361 196 D CA -0.267 53.757 54.000 0.040 0.000 0.995 196 D CB 1.219 42.050 40.800 0.053 0.000 1.312 196 D HN 0.042 nan 8.370 nan 0.000 0.576 197 A N 3.770 126.640 122.820 0.084 0.000 2.216 197 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 197 A C 1.261 179.056 177.584 0.351 0.000 1.160 197 A CA 0.809 52.939 52.037 0.154 0.000 0.725 197 A CB -0.005 19.078 19.000 0.138 0.000 0.784 197 A HN 0.491 nan 8.150 nan 0.000 0.472 198 K N 0.019 120.580 120.400 0.268 0.000 2.438 198 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 198 K C 0.009 176.784 176.600 0.292 0.000 1.033 198 K CA -0.446 56.039 56.287 0.330 0.000 1.089 198 K CB 0.224 32.836 32.500 0.186 0.000 0.857 198 K HN 0.291 nan 8.250 nan 0.000 0.522 199 N N 1.466 120.274 118.700 0.180 0.000 2.417 199 N HA -0.114 4.626 4.740 -0.000 0.000 0.272 199 N C 0.453 176.015 175.510 0.085 0.000 1.304 199 N CA 0.439 53.546 53.050 0.095 0.000 0.906 199 N CB 0.299 38.800 38.487 0.024 0.000 1.135 199 N HN 0.192 nan 8.380 nan 0.000 0.483 200 Y N 4.939 125.178 120.300 -0.100 0.000 2.200 200 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 200 Y C 2.079 177.775 175.900 -0.340 0.000 1.137 200 Y CA 1.627 59.620 58.100 -0.178 0.000 1.163 200 Y CB 0.040 38.307 38.460 -0.322 0.000 0.988 200 Y HN 0.706 nan 8.280 nan 0.000 0.518 201 H N -1.006 117.938 119.070 -0.210 0.000 2.387 201 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 201 H C 2.333 176.994 175.328 -1.110 0.000 1.090 201 H CA 1.205 56.853 56.048 -0.666 0.000 1.332 201 H CB -0.732 28.415 29.762 -1.026 0.000 1.386 201 H HN 0.496 nan 8.280 nan 0.000 0.516 202 A N 1.001 123.255 122.820 -0.944 0.000 1.877 202 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 202 A C 2.332 179.590 177.584 -0.543 0.000 1.186 202 A CA 1.296 52.761 52.037 -0.955 0.000 0.620 202 A CB -1.216 17.446 19.000 -0.563 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.356 120.742 121.300 -0.338 0.000 2.338 203 W HA -0.190 4.470 4.660 -0.000 0.000 0.304 203 W C 2.696 179.025 176.519 -0.317 0.000 1.212 203 W CA 1.517 58.685 57.345 -0.295 0.000 1.264 203 W CB -0.215 29.041 29.460 -0.339 0.000 1.142 203 W HN 0.495 nan 8.180 nan 0.000 0.512 204 Q N -0.537 119.180 119.800 -0.139 0.000 2.079 204 Q HA -0.291 4.049 4.340 -0.000 0.000 0.200 204 Q C 2.105 178.118 176.000 0.023 0.000 0.974 204 Q CA 1.999 57.741 55.803 -0.103 0.000 0.840 204 Q CB -0.369 28.320 28.738 -0.081 0.000 0.898 204 Q HN 0.390 nan 8.270 nan 0.000 0.430 205 H N 0.121 119.131 119.070 -0.100 0.000 2.353 205 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 205 H C 2.095 177.537 175.328 0.190 0.000 1.090 205 H CA 2.018 58.129 56.048 0.106 0.000 1.327 205 H CB 0.093 29.919 29.762 0.108 0.000 1.383 205 H HN 0.119 nan 8.280 nan 0.000 0.508 206 R N 0.077 120.588 120.500 0.018 0.000 2.083 206 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 206 R C 2.354 178.617 176.300 -0.061 0.000 1.137 206 R CA 1.979 58.057 56.100 -0.036 0.000 0.951 206 R CB -0.028 30.239 30.300 -0.054 0.000 0.851 206 R HN 0.535 nan 8.270 nan 0.000 0.434 207 Q N -0.981 118.749 119.800 -0.116 0.000 2.096 207 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 207 Q C 1.805 177.804 176.000 -0.002 0.000 0.982 207 Q CA 1.867 57.501 55.803 -0.282 0.000 0.850 207 Q CB -0.337 28.005 28.738 -0.660 0.000 0.901 207 Q HN 0.488 nan 8.270 nan 0.000 0.422 208 W N 1.040 122.278 121.300 -0.103 0.000 2.355 208 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 208 W C 1.909 178.398 176.519 -0.049 0.000 1.206 208 W CA 1.425 58.742 57.345 -0.046 0.000 1.284 208 W CB -0.429 29.007 29.460 -0.040 0.000 1.145 208 W HN -0.170 nan 8.180 nan 0.000 0.502 209 V N 1.421 121.149 119.914 -0.311 0.000 2.287 209 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 209 V C 2.293 178.183 176.094 -0.341 0.000 1.053 209 V CA 2.266 64.302 62.300 -0.441 0.000 1.027 209 V CB -0.970 30.719 31.823 -0.224 0.000 0.646 209 V HN 0.239 nan 8.190 nan 0.000 0.447 210 I N -0.466 119.911 120.570 -0.321 0.000 2.179 210 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 210 I C 2.657 178.336 176.117 -0.730 0.000 1.088 210 I CA 1.985 62.970 61.300 -0.524 0.000 1.357 210 I CB -0.317 37.377 38.000 -0.510 0.000 1.051 210 I HN 0.354 nan 8.210 nan 0.000 0.409 211 Q N 0.650 120.189 119.800 -0.435 0.000 2.079 211 Q HA -0.269 4.071 4.340 -0.000 0.000 0.200 211 Q C 2.078 177.932 176.000 -0.243 0.000 0.974 211 Q CA 1.722 57.422 55.803 -0.172 0.000 0.840 211 Q CB 0.053 28.885 28.738 0.157 0.000 0.898 211 Q HN 0.293 nan 8.270 nan 0.000 0.430 212 E N -0.475 119.417 120.200 -0.512 0.000 2.072 212 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 212 E C 0.638 176.752 176.600 -0.809 0.000 0.985 212 E CA 1.355 57.304 56.400 -0.750 0.000 0.801 212 E CB -0.060 28.832 29.700 -1.346 0.000 0.750 212 E HN 0.451 nan 8.360 nan 0.000 0.452 213 F N 0.180 119.898 119.950 -0.387 0.000 2.653 213 F HA 0.359 4.886 4.527 -0.000 0.000 0.304 213 F C -0.007 175.666 175.800 -0.212 0.000 1.092 213 F CA -0.264 57.577 58.000 -0.264 0.000 1.279 213 F CB 0.259 39.092 39.000 -0.278 0.000 1.044 213 F HN -0.215 nan 8.300 nan 0.000 0.564 214 K N 1.204 121.516 120.400 -0.146 0.000 3.257 214 K HA -0.195 4.125 4.320 -0.000 0.000 0.270 214 K C -0.450 176.046 176.600 -0.175 0.000 0.984 214 K CA 0.242 56.467 56.287 -0.104 0.000 0.739 214 K CB -1.883 30.682 32.500 0.109 0.000 1.351 214 K HN 0.357 nan 8.250 nan 0.000 0.463 215 L N -0.058 120.916 121.223 -0.415 0.000 2.923 215 L HA 0.170 4.509 4.340 -0.000 0.000 0.231 215 L C 0.930 177.631 176.870 -0.281 0.000 1.300 215 L CA -0.447 54.237 54.840 -0.259 0.000 1.184 215 L CB -0.307 41.631 42.059 -0.202 0.000 1.511 215 L HN 0.352 nan 8.230 nan 0.000 0.448 216 W N -0.699 120.596 121.300 -0.009 0.000 2.658 216 W HA -0.010 4.650 4.660 -0.000 0.000 0.263 216 W C 1.764 178.273 176.519 -0.017 0.000 1.274 216 W CA -0.171 57.162 57.345 -0.021 0.000 1.343 216 W CB 0.101 29.523 29.460 -0.064 0.000 1.106 216 W HN 0.323 nan 8.180 nan 0.000 0.615 217 D N 0.191 120.694 120.400 0.173 0.000 2.182 217 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 217 D C 1.347 177.693 176.300 0.077 0.000 0.986 217 D CA 1.232 55.296 54.000 0.107 0.000 0.847 217 D CB -0.367 40.472 40.800 0.065 0.000 0.942 217 D HN 0.214 nan 8.370 nan 0.000 0.467 218 N N 0.007 118.748 118.700 0.068 0.000 2.187 218 N HA -0.020 4.720 4.740 -0.000 0.000 0.212 218 N C 1.176 176.746 175.510 0.100 0.000 1.152 218 N CA 0.042 53.129 53.050 0.062 0.000 0.872 218 N CB 1.019 39.526 38.487 0.033 0.000 1.025 218 N HN 0.114 nan 8.380 nan 0.000 0.514 219 E N 0.965 121.243 120.200 0.131 0.000 2.112 219 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 219 E C 1.697 178.415 176.600 0.197 0.000 0.979 219 E CA 0.440 56.959 56.400 0.198 0.000 0.814 219 E CB -0.031 29.812 29.700 0.238 0.000 0.762 219 E HN 0.086 nan 8.360 nan 0.000 0.460 220 L N 1.022 122.314 121.223 0.116 0.000 2.083 220 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 220 L C 2.325 179.201 176.870 0.010 0.000 1.083 220 L CA 1.952 56.810 54.840 0.031 0.000 0.752 220 L CB -0.650 41.390 42.059 -0.031 0.000 0.899 220 L HN 0.274 nan 8.230 nan 0.000 0.433 221 Q N -1.972 117.855 119.800 0.046 0.000 2.084 221 Q HA -0.293 4.047 4.340 -0.000 0.000 0.202 221 Q C 2.253 178.304 176.000 0.084 0.000 0.978 221 Q CA 2.006 57.835 55.803 0.043 0.000 0.844 221 Q CB -0.391 28.379 28.738 0.054 0.000 0.898 221 Q HN 0.618 nan 8.270 nan 0.000 0.426 222 Y N 0.397 120.704 120.300 0.013 0.000 2.145 222 Y HA -0.216 4.333 4.550 -0.000 0.000 0.286 222 Y C 2.045 177.967 175.900 0.037 0.000 1.145 222 Y CA 1.430 59.548 58.100 0.031 0.000 1.148 222 Y CB -0.477 38.016 38.460 0.055 0.000 0.981 222 Y HN -0.054 nan 8.280 nan 0.000 0.507 223 V N 0.758 120.669 119.914 -0.005 0.000 2.252 223 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 223 V C 2.151 178.113 176.094 -0.220 0.000 1.056 223 V CA 2.366 64.584 62.300 -0.136 0.000 1.022 223 V CB -0.736 31.031 31.823 -0.092 0.000 0.641 223 V HN 0.402 nan 8.190 nan 0.000 0.445 224 D N -0.778 119.525 120.400 -0.162 0.000 2.123 224 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 224 D C 2.164 178.394 176.300 -0.117 0.000 0.992 224 D CA 1.752 55.672 54.000 -0.133 0.000 0.833 224 D CB -0.310 40.438 40.800 -0.086 0.000 0.954 224 D HN 0.634 nan 8.370 nan 0.000 0.455 225 Q N 0.261 119.988 119.800 -0.123 0.000 2.030 225 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 225 Q C 2.308 178.210 176.000 -0.162 0.000 0.986 225 Q CA 1.084 56.817 55.803 -0.118 0.000 0.843 225 Q CB -0.137 28.541 28.738 -0.099 0.000 0.904 225 Q HN 0.283 nan 8.270 nan 0.000 0.420 226 L N 0.374 121.439 121.223 -0.264 0.000 2.141 226 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 226 L C 2.465 179.235 176.870 -0.166 0.000 1.094 226 L CA 0.633 55.339 54.840 -0.223 0.000 0.763 226 L CB -0.386 41.514 42.059 -0.266 0.000 0.908 226 L HN 0.363 nan 8.230 nan 0.000 0.437 227 L N -0.055 121.040 121.223 -0.213 0.000 2.141 227 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 227 L C 2.692 179.493 176.870 -0.116 0.000 1.094 227 L CA 1.103 55.812 54.840 -0.220 0.000 0.763 227 L CB -0.410 41.439 42.059 -0.350 0.000 0.908 227 L HN 0.276 nan 8.230 nan 0.000 0.437 228 K N 0.503 120.848 120.400 -0.092 0.000 2.097 228 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 228 K C 1.866 178.441 176.600 -0.041 0.000 1.050 228 K CA 1.433 57.687 56.287 -0.055 0.000 0.938 228 K CB 0.115 32.590 32.500 -0.043 0.000 0.718 228 K HN 0.348 nan 8.250 nan 0.000 0.442 229 E N -0.163 120.008 120.200 -0.048 0.000 2.072 229 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 229 E C 0.026 176.619 176.600 -0.012 0.000 0.985 229 E CA 0.859 57.242 56.400 -0.028 0.000 0.801 229 E CB 0.211 29.891 29.700 -0.033 0.000 0.750 229 E HN 0.137 nan 8.360 nan 0.000 0.452 230 D N -0.511 119.880 120.400 -0.014 0.000 2.319 230 D HA 0.017 4.657 4.640 -0.000 0.000 0.237 230 D C -0.094 176.220 176.300 0.023 0.000 1.353 230 D CA -0.186 53.823 54.000 0.015 0.000 0.992 230 D CB 1.489 42.307 40.800 0.030 0.000 1.368 230 D HN -0.115 nan 8.370 nan 0.000 0.564 231 V N 4.493 124.435 119.914 0.047 0.000 3.078 231 V HA -0.044 4.076 4.120 -0.000 0.000 0.265 231 V C 1.695 177.964 176.094 0.292 0.000 1.122 231 V CA 1.472 63.847 62.300 0.124 0.000 1.141 231 V CB -0.294 31.595 31.823 0.109 0.000 0.735 231 V HN 0.403 nan 8.190 nan 0.000 0.498 232 R N 0.463 121.069 120.500 0.177 0.000 2.310 232 R HA 0.109 4.449 4.340 -0.000 0.000 0.202 232 R C 0.692 177.095 176.300 0.172 0.000 0.933 232 R CA -0.112 56.086 56.100 0.164 0.000 1.054 232 R CB -0.207 30.148 30.300 0.091 0.000 0.985 232 R HN 0.344 nan 8.270 nan 0.000 0.489 233 N N 1.543 120.346 118.700 0.171 0.000 2.448 233 N HA -0.049 4.691 4.740 -0.000 0.000 0.250 233 N C 0.338 175.943 175.510 0.158 0.000 1.136 233 N CA 0.153 53.272 53.050 0.114 0.000 0.953 233 N CB 0.573 39.093 38.487 0.056 0.000 1.251 233 N HN 0.009 nan 8.380 nan 0.000 0.502 234 N N 1.714 120.494 118.700 0.135 0.000 2.289 234 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 234 N C 1.110 176.612 175.510 -0.013 0.000 1.016 234 N CA 1.143 54.271 53.050 0.131 0.000 0.872 234 N CB 0.243 38.764 38.487 0.058 0.000 0.973 234 N HN 0.373 nan 8.380 nan 0.000 0.433 235 S N -0.957 114.640 115.700 -0.171 0.000 2.383 235 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 235 S C 1.912 176.023 174.600 -0.814 0.000 1.030 235 S CA 1.079 58.943 58.200 -0.561 0.000 1.002 235 S CB -0.206 62.568 63.200 -0.711 0.000 0.829 235 S HN 0.198 nan 8.310 nan 0.000 0.467 236 V N -0.304 119.297 119.914 -0.522 0.000 2.379 236 V HA -0.111 4.008 4.120 -0.000 0.000 0.245 236 V C 1.853 177.731 176.094 -0.360 0.000 1.044 236 V CA 1.198 63.199 62.300 -0.498 0.000 1.036 236 V CB -0.849 30.776 31.823 -0.329 0.000 0.664 236 V HN 0.566 nan 8.190 nan 0.000 0.453 237 W N 0.729 121.894 121.300 -0.225 0.000 2.342 237 W HA -0.189 4.470 4.660 -0.000 0.000 0.297 237 W C 2.514 178.989 176.519 -0.074 0.000 1.213 237 W CA 1.750 58.978 57.345 -0.195 0.000 1.251 237 W CB -0.605 28.770 29.460 -0.141 0.000 1.136 237 W HN 0.303 nan 8.180 nan 0.000 0.526 238 N N 0.207 118.967 118.700 0.100 0.000 2.166 238 N HA -0.247 4.493 4.740 -0.000 0.000 0.186 238 N C 1.728 177.300 175.510 0.103 0.000 1.019 238 N CA 1.721 54.822 53.050 0.086 0.000 0.856 238 N CB -0.325 38.117 38.487 -0.076 0.000 0.993 238 N HN 0.037 nan 8.380 nan 0.000 0.426 239 Q N 0.640 120.373 119.800 -0.110 0.000 2.119 239 Q HA -0.030 4.309 4.340 -0.000 0.000 0.201 239 Q C 2.065 178.195 176.000 0.216 0.000 0.972 239 Q CA 1.258 57.077 55.803 0.027 0.000 0.847 239 Q CB -0.200 28.437 28.738 -0.169 0.000 0.903 239 Q HN 0.330 nan 8.270 nan 0.000 0.433 240 R N -1.247 119.303 120.500 0.084 0.000 2.080 240 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 240 R C 2.074 178.556 176.300 0.304 0.000 1.137 240 R CA 1.775 57.922 56.100 0.078 0.000 0.943 240 R CB -0.569 29.624 30.300 -0.179 0.000 0.846 240 R HN 0.429 nan 8.270 nan 0.000 0.431 241 Y N 0.170 120.720 120.300 0.417 0.000 2.165 241 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 241 Y C 1.963 178.091 175.900 0.380 0.000 1.155 241 Y CA 2.112 60.523 58.100 0.518 0.000 1.164 241 Y CB -0.448 38.276 38.460 0.440 0.000 0.978 241 Y HN 0.189 nan 8.280 nan 0.000 0.513 242 F N -0.429 119.744 119.950 0.372 0.000 2.134 242 F HA -0.221 4.305 4.527 -0.000 0.000 0.299 242 F C 1.987 177.918 175.800 0.218 0.000 1.097 242 F CA 1.851 60.032 58.000 0.301 0.000 1.264 242 F CB -0.825 38.339 39.000 0.273 0.000 1.001 242 F HN -0.113 nan 8.300 nan 0.000 0.479 243 V N 0.978 120.976 119.914 0.139 0.000 2.307 243 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 243 V C 2.438 178.372 176.094 -0.267 0.000 1.045 243 V CA 2.234 64.537 62.300 0.005 0.000 1.024 243 V CB -0.597 31.327 31.823 0.168 0.000 0.651 243 V HN 0.389 nan 8.190 nan 0.000 0.449 244 I N 0.995 121.413 120.570 -0.253 0.000 2.202 244 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 244 I C 2.700 178.465 176.117 -0.587 0.000 1.091 244 I CA 1.712 62.725 61.300 -0.479 0.000 1.368 244 I CB -0.528 37.083 38.000 -0.648 0.000 1.058 244 I HN 0.460 nan 8.210 nan 0.000 0.410 245 S N 0.653 116.056 115.700 -0.495 0.000 2.399 245 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 245 S C 1.520 175.900 174.600 -0.368 0.000 1.022 245 S CA 1.698 59.685 58.200 -0.356 0.000 0.983 245 S CB -0.786 62.277 63.200 -0.229 0.000 0.803 245 S HN 0.482 nan 8.310 nan 0.000 0.480 246 N N 0.945 119.317 118.700 -0.546 0.000 2.353 246 N HA 0.120 4.860 4.740 -0.000 0.000 0.185 246 N C 1.416 176.353 175.510 -0.955 0.000 1.098 246 N CA 0.958 53.544 53.050 -0.774 0.000 0.872 246 N CB 0.362 38.158 38.487 -1.152 0.000 0.970 246 N HN 0.769 nan 8.380 nan 0.000 0.467 247 T N -3.504 110.597 114.554 -0.755 0.000 3.556 247 T HA 0.006 4.356 4.350 -0.000 0.000 0.204 247 T C 2.051 176.510 174.700 -0.401 0.000 0.896 247 T CA 0.839 62.569 62.100 -0.618 0.000 1.380 247 T CB -0.920 67.644 68.868 -0.508 0.000 1.584 247 T HN 0.043 nan 8.240 nan 0.000 0.411 248 T N -0.560 113.782 114.554 -0.352 0.000 2.985 248 T HA 0.429 4.779 4.350 -0.000 0.000 0.266 248 T C 1.474 176.011 174.700 -0.272 0.000 1.076 248 T CA 0.663 62.597 62.100 -0.276 0.000 1.135 248 T CB -1.244 67.470 68.868 -0.257 0.000 0.890 248 T HN 1.548 nan 8.240 nan 0.000 0.480 249 G N 0.454 109.042 108.800 -0.353 0.000 2.829 249 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.628 249 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.628 249 G C -0.218 174.464 174.900 -0.363 0.000 1.412 249 G CA -0.142 44.784 45.100 -0.289 0.000 0.864 249 G HN 0.371 nan 8.290 nan 0.000 0.544 250 Y N 0.322 120.545 120.300 -0.128 0.000 2.467 250 Y HA 0.197 4.747 4.550 -0.000 0.000 0.250 250 Y C 2.440 178.319 175.900 -0.036 0.000 1.155 250 Y CA 0.299 58.346 58.100 -0.088 0.000 1.249 250 Y CB 0.447 38.853 38.460 -0.090 0.000 1.146 250 Y HN 0.442 nan 8.280 nan 0.000 0.524 251 N N 0.066 118.811 118.700 0.074 0.000 2.331 251 N HA -0.125 4.614 4.740 -0.000 0.000 0.180 251 N C 0.246 175.774 175.510 0.030 0.000 1.019 251 N CA 0.823 53.906 53.050 0.056 0.000 0.881 251 N CB -0.201 38.304 38.487 0.030 0.000 0.972 251 N HN 0.252 nan 8.380 nan 0.000 0.435 252 D N 1.387 121.782 120.400 -0.007 0.000 2.389 252 D HA -0.024 4.616 4.640 -0.000 0.000 0.263 252 D C 0.892 177.199 176.300 0.012 0.000 1.255 252 D CA 0.110 54.101 54.000 -0.016 0.000 0.914 252 D CB 0.544 41.310 40.800 -0.056 0.000 1.116 252 D HN 0.132 nan 8.370 nan 0.000 0.502 253 R N 3.106 123.623 120.500 0.028 0.000 2.148 253 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 253 R C 1.893 178.217 176.300 0.040 0.000 1.103 253 R CA 1.110 57.241 56.100 0.052 0.000 0.983 253 R CB -0.043 30.288 30.300 0.053 0.000 0.874 253 R HN 0.461 nan 8.270 nan 0.000 0.451 254 A N 0.830 123.660 122.820 0.016 0.000 1.898 254 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 254 A C 2.346 179.931 177.584 0.001 0.000 1.181 254 A CA 1.080 53.122 52.037 0.008 0.000 0.620 254 A CB -0.374 18.622 19.000 -0.007 0.000 0.819 254 A HN 0.085 nan 8.150 nan 0.000 0.442 255 V N -0.272 119.629 119.914 -0.020 0.000 2.295 255 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 255 V C 2.492 178.593 176.094 0.011 0.000 1.049 255 V CA 1.939 64.210 62.300 -0.049 0.000 1.024 255 V CB -0.762 30.983 31.823 -0.131 0.000 0.648 255 V HN 0.585 nan 8.190 nan 0.000 0.447 256 L N 0.497 121.756 121.223 0.060 0.000 2.042 256 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 256 L C 2.434 179.357 176.870 0.088 0.000 1.076 256 L CA 2.392 57.309 54.840 0.128 0.000 0.749 256 L CB -0.667 41.477 42.059 0.142 0.000 0.893 256 L HN 0.426 nan 8.230 nan 0.000 0.432 257 E N -0.087 120.153 120.200 0.066 0.000 2.077 257 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 257 E C 2.439 179.075 176.600 0.061 0.000 0.989 257 E CA 1.559 57.993 56.400 0.056 0.000 0.800 257 E CB -0.353 29.376 29.700 0.048 0.000 0.746 257 E HN 0.437 nan 8.360 nan 0.000 0.452 258 R N 0.079 120.612 120.500 0.055 0.000 2.103 258 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 258 R C 1.899 178.270 176.300 0.119 0.000 1.142 258 R CA 1.758 57.895 56.100 0.061 0.000 0.960 258 R CB -0.129 30.180 30.300 0.016 0.000 0.858 258 R HN 0.170 nan 8.270 nan 0.000 0.439 259 E N 0.018 120.302 120.200 0.140 0.000 2.072 259 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 259 E C 2.129 178.898 176.600 0.281 0.000 0.982 259 E CA 1.047 57.604 56.400 0.262 0.000 0.803 259 E CB -0.237 29.672 29.700 0.348 0.000 0.755 259 E HN 0.198 nan 8.360 nan 0.000 0.453 260 V N 2.038 122.037 119.914 0.143 0.000 2.295 260 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 260 V C 2.498 178.625 176.094 0.055 0.000 1.049 260 V CA 1.600 63.933 62.300 0.056 0.000 1.024 260 V CB -0.462 31.342 31.823 -0.032 0.000 0.648 260 V HN 0.215 nan 8.190 nan 0.000 0.447 261 Q N -0.966 118.877 119.800 0.072 0.000 2.050 261 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 261 Q C 2.139 178.187 176.000 0.081 0.000 0.980 261 Q CA 2.200 58.034 55.803 0.051 0.000 0.840 261 Q CB -0.556 28.215 28.738 0.055 0.000 0.898 261 Q HN 0.801 nan 8.270 nan 0.000 0.424 262 Y N 1.677 121.997 120.300 0.032 0.000 2.128 262 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 262 Y C 2.295 178.238 175.900 0.072 0.000 1.154 262 Y CA 2.147 60.273 58.100 0.044 0.000 1.149 262 Y CB -0.316 38.182 38.460 0.063 0.000 0.976 262 Y HN 0.064 nan 8.280 nan 0.000 0.505 263 T N 1.237 115.945 114.554 0.256 0.000 2.777 263 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 263 T C 2.015 176.624 174.700 -0.151 0.000 1.040 263 T CA 1.650 63.838 62.100 0.147 0.000 1.141 263 T CB -0.526 68.498 68.868 0.259 0.000 0.868 263 T HN 0.309 nan 8.240 nan 0.000 0.444 264 L N 0.789 121.910 121.223 -0.170 0.000 2.083 264 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 264 L C 2.802 179.525 176.870 -0.246 0.000 1.083 264 L CA 1.230 55.908 54.840 -0.270 0.000 0.752 264 L CB -0.461 41.473 42.059 -0.209 0.000 0.899 264 L HN 0.230 nan 8.230 nan 0.000 0.433 265 E N 0.188 120.272 120.200 -0.192 0.000 2.077 265 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 265 E C 2.190 178.658 176.600 -0.220 0.000 0.989 265 E CA 1.476 57.761 56.400 -0.191 0.000 0.800 265 E CB -0.015 29.578 29.700 -0.178 0.000 0.746 265 E HN 0.194 nan 8.360 nan 0.000 0.452 266 M N -0.117 119.325 119.600 -0.262 0.000 2.175 266 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 266 M C 2.375 178.554 176.300 -0.201 0.000 1.063 266 M CA 1.150 56.330 55.300 -0.200 0.000 1.119 266 M CB -0.773 31.776 32.600 -0.085 0.000 1.377 266 M HN 0.209 nan 8.290 nan 0.000 0.415 267 I N -0.081 120.295 120.570 -0.323 0.000 2.286 267 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 267 I C 2.310 178.273 176.117 -0.256 0.000 1.115 267 I CA 1.194 62.239 61.300 -0.425 0.000 1.392 267 I CB -0.339 37.175 38.000 -0.810 0.000 1.065 267 I HN 0.314 nan 8.210 nan 0.000 0.418 268 K N 0.639 120.899 120.400 -0.234 0.000 2.097 268 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 268 K C 2.085 178.631 176.600 -0.090 0.000 1.049 268 K CA 1.209 57.391 56.287 -0.175 0.000 0.933 268 K CB -0.116 32.283 32.500 -0.169 0.000 0.717 268 K HN 0.298 nan 8.250 nan 0.000 0.442 269 L N 0.322 121.494 121.223 -0.085 0.000 2.056 269 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 269 L C 0.641 177.514 176.870 0.004 0.000 1.078 269 L CA 0.694 55.511 54.840 -0.038 0.000 0.749 269 L CB 0.209 42.236 42.059 -0.054 0.000 0.901 269 L HN -0.088 nan 8.230 nan 0.000 0.433 270 V N -0.441 119.470 119.914 -0.005 0.000 2.467 270 V HA 0.175 4.295 4.120 -0.000 0.000 0.260 270 V C -1.870 174.261 176.094 0.062 0.000 0.963 270 V CA -0.681 61.648 62.300 0.049 0.000 0.856 270 V CB 0.959 32.807 31.823 0.042 0.000 1.087 270 V HN -0.007 nan 8.190 nan 0.000 0.467 271 P HA -0.083 nan 4.420 nan 0.000 0.222 271 P C 0.820 178.218 177.300 0.163 0.000 1.147 271 P CA 1.336 64.515 63.100 0.132 0.000 0.790 271 P CB 0.104 31.899 31.700 0.157 0.000 0.780 272 H N -2.620 116.601 119.070 0.251 0.000 2.517 272 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 272 H C 0.419 175.747 175.328 0.001 0.000 1.023 272 H CA -0.293 55.905 56.048 0.250 0.000 1.169 272 H CB -0.689 29.235 29.762 0.271 0.000 1.454 272 H HN -0.011 nan 8.280 nan 0.000 0.556 273 N N 1.448 120.180 118.700 0.053 0.000 2.402 273 N HA -0.063 4.677 4.740 -0.000 0.000 0.252 273 N C 1.115 176.519 175.510 -0.178 0.000 1.118 273 N CA 0.120 53.139 53.050 -0.053 0.000 0.945 273 N CB 0.649 39.120 38.487 -0.027 0.000 1.147 273 N HN 0.372 nan 8.380 nan 0.000 0.495 274 E N 2.088 122.101 120.200 -0.311 0.000 2.153 274 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 274 E C 0.866 177.342 176.600 -0.206 0.000 0.988 274 E CA 0.918 57.100 56.400 -0.363 0.000 0.811 274 E CB 0.223 29.752 29.700 -0.285 0.000 0.746 274 E HN 0.638 nan 8.360 nan 0.000 0.466 275 S N 0.156 115.697 115.700 -0.265 0.000 2.382 275 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 275 S C 1.956 176.053 174.600 -0.837 0.000 1.027 275 S CA 0.954 58.891 58.200 -0.440 0.000 0.991 275 S CB -0.151 62.800 63.200 -0.414 0.000 0.823 275 S HN 0.476 nan 8.310 nan 0.000 0.469 276 A N 0.443 122.707 122.820 -0.926 0.000 1.898 276 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 276 A C 1.813 179.054 177.584 -0.572 0.000 1.181 276 A CA 1.113 52.489 52.037 -1.102 0.000 0.620 276 A CB -1.054 17.485 19.000 -0.769 0.000 0.819 276 A HN 0.658 nan 8.150 nan 0.000 0.442 277 W N 0.549 121.642 121.300 -0.344 0.000 2.338 277 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 277 W C 2.147 178.641 176.519 -0.041 0.000 1.212 277 W CA 1.298 58.551 57.345 -0.153 0.000 1.264 277 W CB -0.296 29.103 29.460 -0.102 0.000 1.142 277 W HN 0.330 nan 8.180 nan 0.000 0.512 278 N N -1.043 117.719 118.700 0.104 0.000 2.188 278 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 278 N C 1.354 176.887 175.510 0.039 0.000 1.018 278 N CA 1.408 54.498 53.050 0.066 0.000 0.858 278 N CB -1.063 37.421 38.487 -0.005 0.000 0.989 278 N HN 0.252 nan 8.380 nan 0.000 0.426 279 Y N 1.056 121.249 120.300 -0.177 0.000 2.220 279 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 279 Y C 2.172 178.059 175.900 -0.021 0.000 1.129 279 Y CA 0.778 58.822 58.100 -0.093 0.000 1.161 279 Y CB -0.416 37.956 38.460 -0.146 0.000 0.997 279 Y HN -0.038 nan 8.280 nan 0.000 0.522 280 L N 1.254 122.469 121.223 -0.014 0.000 2.012 280 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 280 L C 2.458 179.380 176.870 0.087 0.000 1.073 280 L CA 2.394 57.215 54.840 -0.031 0.000 0.748 280 L CB -0.972 41.021 42.059 -0.109 0.000 0.891 280 L HN 0.268 nan 8.230 nan 0.000 0.431 281 K N -1.052 119.521 120.400 0.288 0.000 2.057 281 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 281 K C 1.995 178.568 176.600 -0.045 0.000 1.049 281 K CA 1.395 57.777 56.287 0.159 0.000 0.931 281 K CB -0.665 31.875 32.500 0.067 0.000 0.714 281 K HN 0.482 nan 8.250 nan 0.000 0.440 282 G N 1.778 110.512 108.800 -0.109 0.000 2.442 282 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 282 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 282 G C 1.463 176.207 174.900 -0.260 0.000 1.141 282 G CA 1.135 46.114 45.100 -0.202 0.000 0.763 282 G HN 0.556 nan 8.290 nan 0.000 0.554 283 I N -2.427 117.918 120.570 -0.376 0.000 3.251 283 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 283 I C 1.816 177.755 176.117 -0.298 0.000 1.268 283 I CA 0.559 61.569 61.300 -0.483 0.000 1.449 283 I CB 0.007 37.564 38.000 -0.738 0.000 1.083 283 I HN 0.069 nan 8.210 nan 0.000 0.464 284 L N 0.887 121.990 121.223 -0.201 0.000 2.609 284 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 284 L C 2.641 179.531 176.870 0.034 0.000 1.087 284 L CA 0.222 54.978 54.840 -0.141 0.000 0.874 284 L CB -0.244 41.662 42.059 -0.255 0.000 1.114 284 L HN 0.308 nan 8.230 nan 0.000 0.488 285 Q N 0.016 119.804 119.800 -0.019 0.000 2.167 285 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 285 Q C 0.823 176.839 176.000 0.028 0.000 0.970 285 Q CA 1.497 57.298 55.803 -0.003 0.000 0.855 285 Q CB -0.138 28.570 28.738 -0.049 0.000 0.911 285 Q HN 0.373 nan 8.270 nan 0.000 0.438 286 D N 0.621 121.038 120.400 0.029 0.000 2.194 286 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 286 D C 1.953 178.289 176.300 0.060 0.000 0.964 286 D CA 0.558 54.581 54.000 0.038 0.000 0.846 286 D CB 0.046 40.867 40.800 0.034 0.000 0.962 286 D HN 0.192 nan 8.370 nan 0.000 0.490 287 R N 0.290 120.851 120.500 0.101 0.000 2.148 287 R HA 0.152 4.492 4.340 -0.000 0.000 0.223 287 R C 0.973 177.319 176.300 0.076 0.000 1.088 287 R CA 0.644 56.803 56.100 0.098 0.000 0.985 287 R CB -0.304 30.087 30.300 0.152 0.000 0.880 287 R HN 0.181 nan 8.270 nan 0.000 0.451 288 G N 0.165 109.040 108.800 0.125 0.000 3.363 288 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 288 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 288 G C 0.402 175.409 174.900 0.179 0.000 1.199 288 G CA -0.657 44.500 45.100 0.094 0.000 0.946 288 G HN 0.100 nan 8.290 nan 0.000 0.558 289 L N 1.538 122.851 121.223 0.151 0.000 2.127 289 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 289 L C 3.049 180.056 176.870 0.227 0.000 1.089 289 L CA 2.175 57.145 54.840 0.217 0.000 0.757 289 L CB -0.419 41.667 42.059 0.045 0.000 0.899 289 L HN 0.889 nan 8.230 nan 0.000 0.434 290 S N -1.264 114.501 115.700 0.108 0.000 2.555 290 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 290 S C 1.629 176.228 174.600 -0.000 0.000 0.978 290 S CA 0.351 58.591 58.200 0.066 0.000 0.934 290 S CB -0.135 63.088 63.200 0.038 0.000 0.766 290 S HN 0.260 nan 8.310 nan 0.000 0.533 291 K N 0.765 121.106 120.400 -0.099 0.000 2.487 291 K HA 0.162 4.482 4.320 -0.000 0.000 0.192 291 K C -0.697 175.563 176.600 -0.566 0.000 1.027 291 K CA 0.277 56.347 56.287 -0.361 0.000 1.054 291 K CB -0.344 31.838 32.500 -0.530 0.000 0.824 291 K HN 0.647 nan 8.250 nan 0.000 0.510 292 Y N 1.015 121.341 120.300 0.044 0.000 2.638 292 Y HA 0.192 4.742 4.550 -0.000 0.000 0.367 292 Y C -1.494 174.435 175.900 0.049 0.000 1.001 292 Y CA -2.043 56.086 58.100 0.048 0.000 1.133 292 Y CB 0.958 39.456 38.460 0.062 0.000 1.199 292 Y HN -0.033 nan 8.280 nan 0.000 0.642 293 P HA -0.154 nan 4.420 nan 0.000 0.218 293 P C 0.697 178.051 177.300 0.090 0.000 1.149 293 P CA 1.413 64.564 63.100 0.085 0.000 0.817 293 P CB 0.572 32.299 31.700 0.046 0.000 0.785 294 N N -0.088 118.668 118.700 0.094 0.000 2.244 294 N HA -0.105 4.634 4.740 -0.000 0.000 0.183 294 N C 1.782 177.333 175.510 0.068 0.000 1.016 294 N CA 0.539 53.632 53.050 0.072 0.000 0.866 294 N CB -1.093 37.433 38.487 0.065 0.000 0.980 294 N HN 0.118 nan 8.380 nan 0.000 0.430 295 L N 0.917 122.198 121.223 0.097 0.000 2.046 295 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 295 L C 2.027 178.931 176.870 0.057 0.000 1.077 295 L CA 1.161 56.039 54.840 0.063 0.000 0.747 295 L CB -0.890 41.226 42.059 0.096 0.000 0.896 295 L HN 0.080 nan 8.230 nan 0.000 0.432 296 L N 0.100 121.376 121.223 0.088 0.000 1.989 296 L HA -0.262 4.077 4.340 -0.000 0.000 0.211 296 L C 2.293 179.194 176.870 0.051 0.000 1.071 296 L CA 1.995 56.876 54.840 0.068 0.000 0.749 296 L CB -1.152 40.954 42.059 0.077 0.000 0.890 296 L HN 0.444 nan 8.230 nan 0.000 0.431 297 N N -0.782 117.950 118.700 0.053 0.000 2.069 297 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 297 N C 1.754 177.280 175.510 0.027 0.000 1.031 297 N CA 1.780 54.856 53.050 0.043 0.000 0.852 297 N CB -0.222 38.289 38.487 0.040 0.000 1.018 297 N HN 0.610 nan 8.380 nan 0.000 0.423 298 Q N 0.720 120.529 119.800 0.015 0.000 2.084 298 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 298 Q C 2.344 178.338 176.000 -0.010 0.000 0.978 298 Q CA 0.965 56.764 55.803 -0.007 0.000 0.844 298 Q CB -0.110 28.610 28.738 -0.029 0.000 0.898 298 Q HN 0.421 nan 8.270 nan 0.000 0.426 299 L N 0.149 121.371 121.223 -0.002 0.000 2.109 299 L HA -0.156 4.183 4.340 -0.000 0.000 0.207 299 L C 2.304 179.196 176.870 0.036 0.000 1.086 299 L CA 0.684 55.536 54.840 0.021 0.000 0.760 299 L CB -0.387 41.692 42.059 0.034 0.000 0.910 299 L HN 0.229 nan 8.230 nan 0.000 0.437 300 L N -0.254 120.990 121.223 0.035 0.000 2.131 300 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 300 L C 2.096 178.991 176.870 0.042 0.000 1.092 300 L CA 0.938 55.805 54.840 0.045 0.000 0.759 300 L CB -0.529 41.564 42.059 0.058 0.000 0.903 300 L HN 0.283 nan 8.230 nan 0.000 0.435 301 D N -0.308 120.112 120.400 0.033 0.000 2.178 301 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 301 D C 2.150 178.474 176.300 0.040 0.000 0.974 301 D CA 0.848 54.866 54.000 0.030 0.000 0.841 301 D CB 0.087 40.898 40.800 0.018 0.000 0.953 301 D HN 0.135 nan 8.370 nan 0.000 0.478 302 L N 0.748 121.994 121.223 0.037 0.000 2.418 302 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 302 L C 2.190 179.131 176.870 0.118 0.000 1.125 302 L CA 0.811 55.687 54.840 0.059 0.000 0.835 302 L CB -0.708 41.352 42.059 0.000 0.000 0.953 302 L HN 0.125 nan 8.230 nan 0.000 0.454 303 Q N 0.645 120.494 119.800 0.080 0.000 1.985 303 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 303 Q C -0.475 175.564 176.000 0.064 0.000 0.996 303 Q CA 2.420 58.262 55.803 0.066 0.000 0.851 303 Q CB -0.620 28.142 28.738 0.040 0.000 0.921 303 Q HN 0.278 nan 8.270 nan 0.000 0.418 304 P HA -0.196 nan 4.420 nan 0.000 0.215 304 P C 1.395 178.714 177.300 0.031 0.000 1.163 304 P CA 2.435 65.557 63.100 0.036 0.000 0.894 304 P CB -0.335 31.386 31.700 0.034 0.000 0.791 305 S N -2.450 113.292 115.700 0.069 0.000 2.496 305 S HA -0.067 4.402 4.470 -0.000 0.000 0.224 305 S C 0.704 175.186 174.600 -0.196 0.000 0.996 305 S CA 0.304 58.499 58.200 -0.007 0.000 0.927 305 S CB -0.946 62.301 63.200 0.078 0.000 0.774 305 S HN 0.238 nan 8.310 nan 0.000 0.524 306 H N 0.437 119.523 119.070 0.028 0.000 2.616 306 H HA 0.475 5.031 4.556 -0.000 0.000 0.229 306 H C -0.635 174.696 175.328 0.005 0.000 1.418 306 H CA -0.472 55.595 56.048 0.031 0.000 1.248 306 H CB 0.471 30.262 29.762 0.048 0.000 1.822 306 H HN 0.174 nan 8.280 nan 0.000 0.522 307 S N 1.652 117.381 115.700 0.048 0.000 4.069 307 S HA 0.100 4.569 4.470 -0.000 0.000 0.192 307 S C 0.440 175.012 174.600 -0.046 0.000 1.441 307 S CA -0.440 57.757 58.200 -0.006 0.000 0.994 307 S CB -0.732 62.456 63.200 -0.020 0.000 1.456 307 S HN 0.623 nan 8.310 nan 0.000 0.458 308 S N 2.502 118.158 115.700 -0.073 0.000 2.603 308 S HA 0.363 4.833 4.470 -0.000 0.000 0.268 308 S C -1.462 172.952 174.600 -0.311 0.000 1.317 308 S CA -1.053 57.057 58.200 -0.150 0.000 1.012 308 S CB 0.738 63.799 63.200 -0.233 0.000 0.926 308 S HN 0.299 nan 8.310 nan 0.000 0.539 309 P HA -0.105 nan 4.420 nan 0.000 0.220 309 P C 0.769 177.694 177.300 -0.625 0.000 1.148 309 P CA 1.357 64.143 63.100 -0.522 0.000 0.803 309 P CB -0.252 31.120 31.700 -0.547 0.000 0.782 310 Y N -0.339 119.698 120.300 -0.438 0.000 2.200 310 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 310 Y C 2.772 178.017 175.900 -1.092 0.000 1.137 310 Y CA 0.393 58.003 58.100 -0.817 0.000 1.163 310 Y CB -1.303 36.331 38.460 -1.376 0.000 0.988 310 Y HN -0.155 nan 8.280 nan 0.000 0.518 311 L N -0.322 120.339 121.223 -0.937 0.000 2.017 311 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 311 L C 2.077 178.784 176.870 -0.272 0.000 1.073 311 L CA 1.243 55.700 54.840 -0.639 0.000 0.745 311 L CB -0.360 41.568 42.059 -0.220 0.000 0.894 311 L HN 0.167 nan 8.230 nan 0.000 0.432 312 I N 0.403 120.814 120.570 -0.266 0.000 2.179 312 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 312 I C 2.849 178.829 176.117 -0.228 0.000 1.088 312 I CA 1.535 62.703 61.300 -0.220 0.000 1.357 312 I CB -1.953 35.891 38.000 -0.260 0.000 1.051 312 I HN 0.346 nan 8.210 nan 0.000 0.409 313 A N 0.298 122.975 122.820 -0.239 0.000 1.908 313 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 313 A C 2.355 179.969 177.584 0.051 0.000 1.181 313 A CA 1.453 53.449 52.037 -0.068 0.000 0.627 313 A CB -1.147 17.953 19.000 0.166 0.000 0.818 313 A HN 0.359 nan 8.150 nan 0.000 0.445 314 F N 0.369 120.252 119.950 -0.111 0.000 2.134 314 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 314 F C 2.021 177.769 175.800 -0.086 0.000 1.097 314 F CA 1.600 59.580 58.000 -0.033 0.000 1.264 314 F CB -0.125 38.892 39.000 0.029 0.000 1.001 314 F HN 0.140 nan 8.300 nan 0.000 0.479 315 L N -0.925 120.330 121.223 0.054 0.000 2.012 315 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 315 L C 2.330 178.981 176.870 -0.366 0.000 1.073 315 L CA 1.080 55.778 54.840 -0.237 0.000 0.748 315 L CB -1.025 40.886 42.059 -0.247 0.000 0.891 315 L HN -0.013 nan 8.230 nan 0.000 0.431 316 V N -0.078 119.767 119.914 -0.115 0.000 2.287 316 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 316 V C 2.182 178.306 176.094 0.050 0.000 1.053 316 V CA 1.993 64.323 62.300 0.049 0.000 1.027 316 V CB -0.592 31.295 31.823 0.106 0.000 0.646 316 V HN 0.458 nan 8.190 nan 0.000 0.447 317 D N 0.088 120.483 120.400 -0.010 0.000 2.123 317 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 317 D C 2.056 178.291 176.300 -0.107 0.000 0.992 317 D CA 1.525 55.475 54.000 -0.082 0.000 0.833 317 D CB -0.252 40.381 40.800 -0.279 0.000 0.954 317 D HN 0.421 nan 8.370 nan 0.000 0.455 318 I N -0.046 120.430 120.570 -0.156 0.000 2.179 318 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 318 I C 2.340 178.459 176.117 0.003 0.000 1.088 318 I CA 1.088 62.337 61.300 -0.086 0.000 1.357 318 I CB -0.405 37.536 38.000 -0.098 0.000 1.051 318 I HN 0.050 nan 8.210 nan 0.000 0.409 319 Y N 1.049 121.356 120.300 0.012 0.000 2.165 319 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 319 Y C 2.653 178.524 175.900 -0.049 0.000 1.155 319 Y CA 0.897 58.986 58.100 -0.019 0.000 1.164 319 Y CB -0.315 38.134 38.460 -0.018 0.000 0.978 319 Y HN 0.205 nan 8.280 nan 0.000 0.513 320 E N 0.177 120.455 120.200 0.130 0.000 2.070 320 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 320 E C 1.599 178.219 176.600 0.033 0.000 1.004 320 E CA 1.777 58.218 56.400 0.068 0.000 0.805 320 E CB -0.224 29.520 29.700 0.074 0.000 0.744 320 E HN 0.424 nan 8.360 nan 0.000 0.451 321 D N -0.098 120.323 120.400 0.034 0.000 2.144 321 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 321 D C 1.955 178.264 176.300 0.015 0.000 0.978 321 D CA 0.944 54.961 54.000 0.027 0.000 0.833 321 D CB 0.095 40.912 40.800 0.027 0.000 0.961 321 D HN 0.061 nan 8.370 nan 0.000 0.470 322 M N -0.409 119.207 119.600 0.026 0.000 2.080 322 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 322 M C 2.162 178.427 176.300 -0.058 0.000 1.068 322 M CA 1.191 56.500 55.300 0.015 0.000 1.109 322 M CB -0.273 32.372 32.600 0.076 0.000 1.342 322 M HN 0.126 nan 8.290 nan 0.000 0.405 323 L N -0.642 120.486 121.223 -0.159 0.000 2.141 323 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 323 L C 2.223 178.936 176.870 -0.262 0.000 1.094 323 L CA 0.866 55.459 54.840 -0.413 0.000 0.763 323 L CB -0.500 40.979 42.059 -0.966 0.000 0.908 323 L HN 0.234 nan 8.230 nan 0.000 0.437 324 E N 0.130 120.294 120.200 -0.060 0.000 2.418 324 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 324 E C 0.930 177.561 176.600 0.052 0.000 1.026 324 E CA 0.609 57.068 56.400 0.098 0.000 0.862 324 E CB 0.160 29.913 29.700 0.089 0.000 0.799 324 E HN 0.332 nan 8.360 nan 0.000 0.518 325 N N 0.629 119.336 118.700 0.011 0.000 2.351 325 N HA 0.033 4.773 4.740 -0.000 0.000 0.254 325 N C -0.818 174.692 175.510 0.000 0.000 1.241 325 N CA 0.021 53.076 53.050 0.008 0.000 0.883 325 N CB 0.925 39.413 38.487 0.002 0.000 1.202 325 N HN -0.042 nan 8.380 nan 0.000 0.512 326 Q N 0.044 119.843 119.800 -0.000 0.000 2.439 326 Q HA -0.170 4.169 4.340 -0.000 0.000 0.325 326 Q C 0.164 176.157 176.000 -0.012 0.000 1.372 326 Q CA 0.336 56.138 55.803 -0.003 0.000 0.909 326 Q CB -2.502 26.240 28.738 0.007 0.000 1.167 326 Q HN 0.627 nan 8.270 nan 0.000 0.418 327 C N -1.708 117.579 119.300 -0.023 0.000 2.727 327 C HA 0.339 4.799 4.460 -0.000 0.000 0.401 327 C C 0.894 175.873 174.990 -0.018 0.000 1.294 327 C CA -1.169 57.839 59.018 -0.017 0.000 2.134 327 C CB 0.584 28.314 27.740 -0.016 0.000 2.724 327 C HN 0.458 nan 8.230 nan 0.000 0.677 328 D N 1.090 121.483 120.400 -0.012 0.000 2.368 328 D HA 0.108 4.748 4.640 -0.000 0.000 0.240 328 D C 0.556 176.842 176.300 -0.023 0.000 1.169 328 D CA 0.837 54.829 54.000 -0.014 0.000 0.906 328 D CB -0.025 40.771 40.800 -0.007 0.000 1.187 328 D HN 0.862 nan 8.370 nan 0.000 0.435 329 N N 0.350 119.035 118.700 -0.026 0.000 2.740 329 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 329 N C 1.049 176.525 175.510 -0.057 0.000 1.062 329 N CA 0.308 53.336 53.050 -0.037 0.000 0.704 329 N CB -0.329 38.137 38.487 -0.036 0.000 0.968 329 N HN 0.404 nan 8.380 nan 0.000 0.547 330 K N 0.962 121.331 120.400 -0.052 0.000 2.020 330 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 330 K C 1.275 177.829 176.600 -0.077 0.000 1.050 330 K CA 1.486 57.733 56.287 -0.068 0.000 0.929 330 K CB 0.106 32.581 32.500 -0.043 0.000 0.714 330 K HN 0.272 nan 8.250 nan 0.000 0.443 331 E N 0.942 121.109 120.200 -0.056 0.000 2.118 331 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 331 E C 1.769 178.320 176.600 -0.081 0.000 0.992 331 E CA 1.450 57.817 56.400 -0.055 0.000 0.804 331 E CB -0.376 29.301 29.700 -0.038 0.000 0.741 331 E HN 0.491 nan 8.360 nan 0.000 0.458 332 D N 0.343 120.690 120.400 -0.089 0.000 2.117 332 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 332 D C 1.883 178.069 176.300 -0.191 0.000 0.982 332 D CA 0.721 54.654 54.000 -0.112 0.000 0.828 332 D CB 0.042 40.788 40.800 -0.090 0.000 0.967 332 D HN -0.009 nan 8.370 nan 0.000 0.464 333 I N 0.468 120.906 120.570 -0.220 0.000 2.252 333 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 333 I C 2.349 178.246 176.117 -0.367 0.000 1.102 333 I CA 0.601 61.673 61.300 -0.380 0.000 1.385 333 I CB -1.045 36.798 38.000 -0.262 0.000 1.064 333 I HN 0.230 nan 8.210 nan 0.000 0.414 334 L N 1.484 122.582 121.223 -0.208 0.000 2.017 334 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 334 L C 2.255 179.050 176.870 -0.126 0.000 1.073 334 L CA 1.890 56.649 54.840 -0.135 0.000 0.745 334 L CB -1.090 40.929 42.059 -0.067 0.000 0.894 334 L HN 0.299 nan 8.230 nan 0.000 0.432 335 N N -0.370 118.254 118.700 -0.126 0.000 2.104 335 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 335 N C 1.839 177.274 175.510 -0.125 0.000 1.024 335 N CA 1.644 54.632 53.050 -0.103 0.000 0.853 335 N CB 0.017 38.452 38.487 -0.087 0.000 1.008 335 N HN 0.462 nan 8.380 nan 0.000 0.424 336 K N 0.437 120.710 120.400 -0.211 0.000 2.057 336 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 336 K C 2.215 178.729 176.600 -0.144 0.000 1.050 336 K CA 1.170 57.324 56.287 -0.223 0.000 0.935 336 K CB -0.152 32.094 32.500 -0.424 0.000 0.715 336 K HN 0.204 nan 8.250 nan 0.000 0.439 337 A N 1.501 124.204 122.820 -0.195 0.000 1.877 337 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 337 A C 2.130 179.723 177.584 0.015 0.000 1.186 337 A CA 1.349 53.405 52.037 0.031 0.000 0.620 337 A CB -0.708 18.318 19.000 0.043 0.000 0.822 337 A HN 0.159 nan 8.150 nan 0.000 0.443 338 L N -0.790 120.419 121.223 -0.024 0.000 2.093 338 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 338 L C 2.594 179.449 176.870 -0.025 0.000 1.085 338 L CA 1.548 56.378 54.840 -0.017 0.000 0.755 338 L CB -0.671 41.373 42.059 -0.024 0.000 0.904 338 L HN 0.483 nan 8.230 nan 0.000 0.435 339 E N 0.286 120.465 120.200 -0.036 0.000 2.085 339 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 339 E C 2.337 178.906 176.600 -0.052 0.000 0.994 339 E CA 1.179 57.556 56.400 -0.039 0.000 0.801 339 E CB -0.149 29.528 29.700 -0.038 0.000 0.743 339 E HN 0.469 nan 8.360 nan 0.000 0.453 340 L N 0.322 121.516 121.223 -0.048 0.000 2.056 340 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 340 L C 2.665 179.414 176.870 -0.201 0.000 1.078 340 L CA 0.624 55.402 54.840 -0.105 0.000 0.749 340 L CB -0.447 41.578 42.059 -0.056 0.000 0.901 340 L HN 0.313 nan 8.230 nan 0.000 0.433 341 C N -0.323 118.901 119.300 -0.127 0.000 2.413 341 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 341 C C 2.804 177.749 174.990 -0.075 0.000 1.248 341 C CA 0.634 59.597 59.018 -0.092 0.000 1.742 341 C CB -0.681 27.102 27.740 0.071 0.000 2.017 341 C HN 0.487 nan 8.230 nan 0.000 0.481 342 E N 0.563 120.731 120.200 -0.054 0.000 2.072 342 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 342 E C 2.026 178.585 176.600 -0.069 0.000 0.985 342 E CA 1.036 57.415 56.400 -0.035 0.000 0.801 342 E CB -0.288 29.396 29.700 -0.026 0.000 0.750 342 E HN 0.638 nan 8.360 nan 0.000 0.452 343 I N 0.756 121.261 120.570 -0.108 0.000 2.208 343 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 343 I C 2.461 178.471 176.117 -0.178 0.000 1.097 343 I CA 0.871 62.096 61.300 -0.125 0.000 1.363 343 I CB -0.217 37.705 38.000 -0.131 0.000 1.051 343 I HN 0.082 nan 8.210 nan 0.000 0.413 344 L N 0.292 121.328 121.223 -0.312 0.000 2.027 344 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 344 L C 2.806 179.566 176.870 -0.183 0.000 1.074 344 L CA 1.376 55.941 54.840 -0.457 0.000 0.745 344 L CB -0.673 40.653 42.059 -1.221 0.000 0.898 344 L HN 0.215 nan 8.230 nan 0.000 0.433 345 A N -0.276 122.513 122.820 -0.052 0.000 1.969 345 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 345 A C 2.288 179.907 177.584 0.058 0.000 1.169 345 A CA 2.017 54.125 52.037 0.119 0.000 0.635 345 A CB -0.250 18.840 19.000 0.150 0.000 0.810 345 A HN 0.251 nan 8.150 nan 0.000 0.445 346 K N -1.288 119.116 120.400 0.006 0.000 2.335 346 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 346 K C 1.671 178.265 176.600 -0.010 0.000 1.058 346 K CA 1.301 57.590 56.287 0.003 0.000 0.988 346 K CB 0.192 32.688 32.500 -0.005 0.000 0.880 346 K HN 0.521 nan 8.250 nan 0.000 0.513 347 E N -1.156 119.024 120.200 -0.032 0.000 2.713 347 E HA 0.078 4.428 4.350 -0.000 0.000 0.201 347 E C 0.975 177.544 176.600 -0.051 0.000 0.935 347 E CA -0.016 56.361 56.400 -0.039 0.000 1.273 347 E CB 0.445 30.117 29.700 -0.047 0.000 1.221 347 E HN -0.080 nan 8.360 nan 0.000 0.547 348 K N 0.305 120.652 120.400 -0.087 0.000 2.323 348 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 348 K C 0.002 176.540 176.600 -0.103 0.000 1.043 348 K CA 0.660 56.880 56.287 -0.112 0.000 0.997 348 K CB 0.515 32.914 32.500 -0.169 0.000 0.807 348 K HN 0.000 nan 8.250 nan 0.000 0.497 349 D N 0.259 120.623 120.400 -0.061 0.000 3.256 349 D HA 0.001 4.641 4.640 -0.000 0.000 0.332 349 D C 0.780 177.164 176.300 0.139 0.000 1.327 349 D CA 0.078 54.101 54.000 0.038 0.000 0.735 349 D CB 0.313 41.169 40.800 0.093 0.000 1.280 349 D HN 0.045 nan 8.370 nan 0.000 0.572 350 T N -1.843 112.757 114.554 0.078 0.000 2.881 350 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 350 T C 1.992 176.753 174.700 0.103 0.000 1.068 350 T CA 0.478 62.632 62.100 0.092 0.000 1.131 350 T CB -0.166 68.731 68.868 0.048 0.000 0.871 350 T HN 0.221 nan 8.240 nan 0.000 0.479 351 I N 1.227 121.849 120.570 0.088 0.000 2.423 351 I HA -0.003 4.167 4.170 -0.000 0.000 0.254 351 I C 2.082 178.250 176.117 0.085 0.000 1.151 351 I CA 1.176 62.518 61.300 0.070 0.000 1.421 351 I CB -0.191 37.839 38.000 0.050 0.000 1.079 351 I HN 0.127 nan 8.210 nan 0.000 0.431 352 R N -0.308 120.284 120.500 0.154 0.000 2.586 352 R HA 0.081 4.421 4.340 -0.000 0.000 0.306 352 R C 1.797 178.241 176.300 0.239 0.000 1.079 352 R CA -0.125 56.060 56.100 0.143 0.000 1.083 352 R CB 0.020 30.377 30.300 0.095 0.000 1.306 352 R HN 0.251 nan 8.270 nan 0.000 0.567 353 K N 1.294 121.825 120.400 0.219 0.000 2.059 353 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 353 K C 1.175 177.874 176.600 0.166 0.000 1.050 353 K CA 1.550 57.964 56.287 0.211 0.000 0.927 353 K CB 0.258 32.835 32.500 0.128 0.000 0.714 353 K HN 0.071 nan 8.250 nan 0.000 0.447 354 E N -0.218 120.046 120.200 0.107 0.000 2.110 354 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 354 E C 1.805 178.454 176.600 0.082 0.000 0.988 354 E CA 1.070 57.518 56.400 0.079 0.000 0.804 354 E CB -0.377 29.348 29.700 0.042 0.000 0.745 354 E HN 0.474 nan 8.360 nan 0.000 0.458 355 Y N -0.320 119.922 120.300 -0.096 0.000 2.133 355 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 355 Y C 2.068 177.866 175.900 -0.170 0.000 1.134 355 Y CA 1.726 59.698 58.100 -0.213 0.000 1.133 355 Y CB -0.686 37.492 38.460 -0.471 0.000 0.987 355 Y HN 0.004 nan 8.280 nan 0.000 0.502 356 W N 0.574 121.908 121.300 0.056 0.000 2.363 356 W HA -0.161 4.499 4.660 -0.000 0.000 0.296 356 W C 2.417 178.889 176.519 -0.077 0.000 1.212 356 W CA 0.787 58.098 57.345 -0.057 0.000 1.260 356 W CB -0.177 29.305 29.460 0.037 0.000 1.131 356 W HN -0.137 nan 8.180 nan 0.000 0.530 357 R N -0.370 120.230 120.500 0.167 0.000 2.075 357 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 357 R C 1.941 178.266 176.300 0.042 0.000 1.126 357 R CA 1.522 57.679 56.100 0.096 0.000 0.963 357 R CB -1.571 28.783 30.300 0.090 0.000 0.858 357 R HN 0.393 nan 8.270 nan 0.000 0.435 358 Y N 1.630 121.869 120.300 -0.101 0.000 2.145 358 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 358 Y C 2.100 177.895 175.900 -0.174 0.000 1.145 358 Y CA 1.297 59.313 58.100 -0.141 0.000 1.148 358 Y CB -0.274 38.082 38.460 -0.174 0.000 0.981 358 Y HN -0.156 nan 8.280 nan 0.000 0.507 359 I N 0.719 121.038 120.570 -0.417 0.000 2.208 359 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 359 I C 2.693 178.676 176.117 -0.223 0.000 1.097 359 I CA 1.666 62.719 61.300 -0.412 0.000 1.363 359 I CB -2.059 35.770 38.000 -0.284 0.000 1.051 359 I HN 0.458 nan 8.210 nan 0.000 0.413 360 G N 0.783 109.526 108.800 -0.095 0.000 2.446 360 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 360 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 360 G C 1.900 176.742 174.900 -0.097 0.000 1.168 360 G CA 0.417 45.486 45.100 -0.052 0.000 0.771 360 G HN 0.332 nan 8.290 nan 0.000 0.551 361 R N 0.110 120.528 120.500 -0.137 0.000 2.092 361 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 361 R C 2.896 179.074 176.300 -0.203 0.000 1.119 361 R CA 1.211 57.230 56.100 -0.136 0.000 0.970 361 R CB -0.467 29.773 30.300 -0.100 0.000 0.864 361 R HN 0.394 nan 8.270 nan 0.000 0.440 362 S N 1.039 116.519 115.700 -0.368 0.000 2.356 362 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 362 S C 1.986 176.464 174.600 -0.204 0.000 1.032 362 S CA 0.968 58.942 58.200 -0.376 0.000 1.005 362 S CB -0.133 62.671 63.200 -0.660 0.000 0.867 362 S HN 0.197 nan 8.310 nan 0.000 0.449 363 L N 0.918 122.069 121.223 -0.121 0.000 2.042 363 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 363 L C 2.864 179.743 176.870 0.015 0.000 1.076 363 L CA 1.665 56.529 54.840 0.042 0.000 0.749 363 L CB -0.561 41.537 42.059 0.066 0.000 0.893 363 L HN 0.421 nan 8.230 nan 0.000 0.432 364 Q N -0.647 119.129 119.800 -0.041 0.000 2.167 364 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 364 Q C 2.415 178.368 176.000 -0.078 0.000 0.970 364 Q CA 1.689 57.468 55.803 -0.040 0.000 0.855 364 Q CB -0.076 28.638 28.738 -0.041 0.000 0.911 364 Q HN 0.616 nan 8.270 nan 0.000 0.438 365 S N 0.360 115.990 115.700 -0.117 0.000 2.428 365 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 365 S C 1.608 176.099 174.600 -0.181 0.000 1.014 365 S CA 0.687 58.813 58.200 -0.123 0.000 0.957 365 S CB 0.062 63.192 63.200 -0.117 0.000 0.784 365 S HN 0.218 nan 8.310 nan 0.000 0.499 366 K N -0.289 119.924 120.400 -0.311 0.000 2.334 366 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 366 K C 0.772 176.974 176.600 -0.664 0.000 1.045 366 K CA 0.618 56.562 56.287 -0.573 0.000 1.004 366 K CB 0.129 32.108 32.500 -0.868 0.000 0.837 366 K HN 0.501 nan 8.250 nan 0.000 0.510 367 H N -1.476 117.573 119.070 -0.035 0.000 3.367 367 H HA 0.279 4.835 4.556 -0.000 0.000 0.257 367 H C 1.001 176.310 175.328 -0.032 0.000 1.201 367 H CA -0.201 55.829 56.048 -0.031 0.000 1.102 367 H CB 0.962 30.705 29.762 -0.031 0.000 1.656 367 H HN -0.065 nan 8.280 nan 0.000 0.662 368 S N 0.470 116.191 115.700 0.035 0.000 2.336 368 S HA -0.026 4.444 4.470 -0.000 0.000 0.216 368 S C 0.452 175.057 174.600 0.008 0.000 1.032 368 S CA 1.349 59.559 58.200 0.016 0.000 0.973 368 S CB 0.332 63.528 63.200 -0.007 0.000 0.888 368 S HN 0.589 nan 8.310 nan 0.000 0.455 369 T N 0.000 114.553 114.554 -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 62.099 62.100 -0.002 0.000 1.349 369 T CB 0.000 68.871 68.868 0.006 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658