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 1s63_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 0.028 0.000 0.967 55 F CA 0.000 58.013 58.000 0.022 0.000 1.383 55 F CB 0.000 39.013 39.000 0.021 0.000 1.145 56 V N 0.815 120.883 119.914 0.257 0.000 2.417 56 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 56 V C -0.142 176.074 176.094 0.203 0.000 1.024 56 V CA -0.649 61.755 62.300 0.174 0.000 0.861 56 V CB 1.146 33.057 31.823 0.147 0.000 0.985 56 V HN 0.420 nan 8.190 nan 0.000 0.436 57 S N 3.611 119.386 115.700 0.125 0.000 2.632 57 S HA 0.422 4.892 4.470 -0.000 0.000 0.267 57 S C 0.977 175.531 174.600 -0.077 0.000 1.276 57 S CA -0.528 57.699 58.200 0.044 0.000 0.998 57 S CB 0.999 64.209 63.200 0.015 0.000 0.953 57 S HN 0.749 nan 8.310 nan 0.000 0.547 58 L N 1.390 122.443 121.223 -0.283 0.000 2.187 58 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 58 L C 1.472 178.049 176.870 -0.487 0.000 1.100 58 L CA 1.368 55.778 54.840 -0.718 0.000 0.765 58 L CB -0.243 41.539 42.059 -0.461 0.000 0.904 58 L HN 0.715 nan 8.230 nan 0.000 0.437 59 D N -1.598 118.678 120.400 -0.207 0.000 2.360 59 D HA 0.050 4.690 4.640 -0.000 0.000 0.210 59 D C 0.698 176.976 176.300 -0.037 0.000 1.047 59 D CA 0.116 54.053 54.000 -0.104 0.000 0.854 59 D CB 0.348 41.112 40.800 -0.060 0.000 0.936 59 D HN 0.130 nan 8.370 nan 0.000 0.514 60 S N 2.750 118.445 115.700 -0.009 0.000 2.558 60 S HA 0.022 4.491 4.470 -0.000 0.000 0.288 60 S C -1.015 173.622 174.600 0.062 0.000 1.318 60 S CA -0.821 57.403 58.200 0.040 0.000 1.056 60 S CB 1.343 64.587 63.200 0.073 0.000 0.853 60 S HN 0.159 nan 8.310 nan 0.000 0.505 61 P HA -0.093 nan 4.420 nan 0.000 0.219 61 P C 0.914 178.243 177.300 0.048 0.000 1.146 61 P CA 1.048 64.171 63.100 0.039 0.000 0.808 61 P CB -0.061 31.651 31.700 0.020 0.000 0.779 62 S N -2.648 113.079 115.700 0.045 0.000 2.634 62 S HA 0.014 4.483 4.470 -0.000 0.000 0.221 62 S C 0.504 175.126 174.600 0.036 0.000 0.952 62 S CA -0.859 57.355 58.200 0.022 0.000 0.930 62 S CB -1.326 61.867 63.200 -0.010 0.000 0.780 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 Y N 2.117 122.391 120.300 -0.042 0.000 2.610 63 Y HA 0.379 4.928 4.550 -0.000 0.000 0.332 63 Y C -0.348 175.506 175.900 -0.077 0.000 1.201 63 Y CA 0.026 58.090 58.100 -0.059 0.000 1.465 63 Y CB 0.488 38.922 38.460 -0.042 0.000 1.283 63 Y HN 0.083 nan 8.280 nan 0.000 0.563 64 V N 7.652 127.106 119.914 -0.766 0.000 2.604 64 V HA 0.273 4.393 4.120 -0.000 0.000 0.305 64 V C -0.200 175.332 176.094 -0.937 0.000 1.043 64 V CA -1.294 60.647 62.300 -0.599 0.000 0.888 64 V CB 1.741 33.328 31.823 -0.392 0.000 0.995 64 V HN 0.683 nan 8.190 nan 0.000 0.429 65 L N 3.314 124.245 121.223 -0.488 0.000 2.461 65 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 65 L C 1.090 177.693 176.870 -0.445 0.000 1.197 65 L CA 0.021 54.665 54.840 -0.328 0.000 0.836 65 L CB 0.116 42.142 42.059 -0.055 0.000 1.105 65 L HN 0.692 nan 8.230 nan 0.000 0.477 66 Y N 1.464 121.467 120.300 -0.496 0.000 2.256 66 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 66 Y C 2.475 177.942 175.900 -0.722 0.000 1.155 66 Y CA 1.608 59.199 58.100 -0.848 0.000 1.203 66 Y CB -0.349 37.276 38.460 -1.391 0.000 0.980 66 Y HN 0.554 nan 8.280 nan 0.000 0.530 67 R N -0.370 120.014 120.500 -0.192 0.000 2.285 67 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 67 R C 0.379 176.684 176.300 0.009 0.000 1.068 67 R CA 1.678 57.817 56.100 0.065 0.000 1.004 67 R CB -0.210 30.212 30.300 0.203 0.000 0.873 67 R HN 0.183 nan 8.270 nan 0.000 0.467 68 D N 0.548 120.897 120.400 -0.086 0.000 2.398 68 D HA 0.076 4.716 4.640 -0.000 0.000 0.210 68 D C -0.161 176.086 176.300 -0.090 0.000 1.094 68 D CA 0.083 54.040 54.000 -0.072 0.000 0.839 68 D CB 0.368 41.115 40.800 -0.089 0.000 0.963 68 D HN 0.185 nan 8.370 nan 0.000 0.506 69 R N 0.733 121.162 120.500 -0.120 0.000 2.234 69 R HA 0.454 4.794 4.340 -0.000 0.000 0.324 69 R C 1.063 177.391 176.300 0.047 0.000 1.054 69 R CA -0.223 55.840 56.100 -0.061 0.000 0.912 69 R CB 1.376 31.627 30.300 -0.082 0.000 1.030 69 R HN -0.113 nan 8.270 nan 0.000 0.455 70 A N 3.684 126.518 122.820 0.023 0.000 1.940 70 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 70 A C 1.752 179.357 177.584 0.034 0.000 1.176 70 A CA 1.546 53.600 52.037 0.029 0.000 0.631 70 A CB -0.249 18.755 19.000 0.007 0.000 0.814 70 A HN 0.852 nan 8.150 nan 0.000 0.446 71 E N -1.804 118.411 120.200 0.025 0.000 2.516 71 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 71 E C 0.788 177.282 176.600 -0.177 0.000 1.069 71 E CA 0.589 56.947 56.400 -0.069 0.000 0.876 71 E CB -0.323 29.320 29.700 -0.095 0.000 0.843 71 E HN 0.860 nan 8.360 nan 0.000 0.530 72 W N -0.067 121.221 121.300 -0.020 0.000 2.870 72 W HA 0.512 5.172 4.660 -0.000 0.000 0.358 72 W C 2.062 178.628 176.519 0.079 0.000 1.043 72 W CA 0.162 57.520 57.345 0.021 0.000 1.692 72 W CB 0.605 30.018 29.460 -0.077 0.000 1.100 72 W HN 0.129 nan 8.180 nan 0.000 0.557 73 A N 0.892 123.836 122.820 0.207 0.000 2.024 73 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 73 A C 1.812 179.482 177.584 0.144 0.000 1.164 73 A CA 2.127 54.264 52.037 0.167 0.000 0.643 73 A CB -0.667 18.389 19.000 0.094 0.000 0.806 73 A HN 0.413 nan 8.150 nan 0.000 0.451 74 D N -1.059 119.404 120.400 0.103 0.000 2.363 74 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 74 D C 0.633 176.990 176.300 0.096 0.000 0.994 74 D CA 0.275 54.316 54.000 0.069 0.000 0.890 74 D CB -0.045 40.765 40.800 0.016 0.000 0.906 74 D HN 0.493 nan 8.370 nan 0.000 0.530 75 I N 1.188 121.868 120.570 0.184 0.000 2.433 75 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 75 I C -1.173 175.057 176.117 0.189 0.000 1.001 75 I CA -0.791 60.623 61.300 0.190 0.000 1.119 75 I CB 1.914 40.073 38.000 0.265 0.000 1.289 75 I HN -0.314 nan 8.210 nan 0.000 0.438 76 D N 9.268 129.701 120.400 0.055 0.000 2.264 76 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 76 D C -2.211 173.964 176.300 -0.207 0.000 1.113 76 D CA -0.883 53.095 54.000 -0.036 0.000 0.871 76 D CB 1.214 41.994 40.800 -0.033 0.000 1.167 76 D HN 0.351 nan 8.370 nan 0.000 0.447 77 P HA 0.053 nan 4.420 nan 0.000 0.272 77 P C -0.474 176.629 177.300 -0.327 0.000 1.223 77 P CA -0.371 62.312 63.100 -0.695 0.000 0.784 77 P CB 0.979 32.167 31.700 -0.853 0.000 0.923 78 V N 4.809 124.556 119.914 -0.278 0.000 2.293 78 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 78 V C -1.798 174.225 176.094 -0.118 0.000 1.021 78 V CA -1.914 60.290 62.300 -0.161 0.000 0.815 78 V CB 1.092 32.828 31.823 -0.144 0.000 1.025 78 V HN 0.593 nan 8.190 nan 0.000 0.448 79 P HA 0.066 nan 4.420 nan 0.000 0.272 79 P C -0.569 176.723 177.300 -0.015 0.000 1.223 79 P CA -0.295 62.783 63.100 -0.036 0.000 0.784 79 P CB 0.907 32.597 31.700 -0.017 0.000 0.923 80 Q N 1.778 121.585 119.800 0.012 0.000 2.313 80 Q HA 0.048 4.388 4.340 -0.000 0.000 0.266 80 Q C -0.098 175.923 176.000 0.034 0.000 0.989 80 Q CA -0.233 55.587 55.803 0.029 0.000 0.890 80 Q CB 0.077 28.849 28.738 0.056 0.000 1.200 80 Q HN 0.236 nan 8.270 nan 0.000 0.396 81 N N 3.633 122.348 118.700 0.025 0.000 2.602 81 N HA 0.058 4.798 4.740 -0.000 0.000 0.238 81 N C -0.922 174.607 175.510 0.030 0.000 1.084 81 N CA -0.119 52.944 53.050 0.022 0.000 0.952 81 N CB 0.785 39.279 38.487 0.011 0.000 1.244 81 N HN 0.544 nan 8.380 nan 0.000 0.512 82 D N 2.126 122.549 120.400 0.038 0.000 2.350 82 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 82 D C 0.657 176.970 176.300 0.022 0.000 1.031 82 D CA 0.773 54.795 54.000 0.036 0.000 0.861 82 D CB -0.046 40.782 40.800 0.046 0.000 0.926 82 D HN 0.744 nan 8.370 nan 0.000 0.520 83 G N 1.175 109.986 108.800 0.018 0.000 2.699 83 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.686 83 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.686 83 G C -1.672 173.234 174.900 0.010 0.000 1.301 83 G CA -0.337 44.770 45.100 0.012 0.000 0.816 83 G HN -0.065 nan 8.290 nan 0.000 0.595 84 P HA -0.021 nan 4.420 nan 0.000 0.218 84 P C 0.347 177.649 177.300 0.003 0.000 1.149 84 P CA 1.132 64.236 63.100 0.005 0.000 0.817 84 P CB 0.093 31.796 31.700 0.004 0.000 0.785 85 N N 1.244 119.945 118.700 0.002 0.000 2.841 85 N HA 0.224 4.964 4.740 -0.000 0.000 0.257 85 N C -2.336 173.172 175.510 -0.003 0.000 1.396 85 N CA -1.057 51.992 53.050 -0.002 0.000 0.823 85 N CB 0.888 39.374 38.487 -0.002 0.000 1.162 85 N HN 0.270 nan 8.380 nan 0.000 0.503 86 P HA 0.081 nan 4.420 nan 0.000 0.269 86 P C -0.004 177.287 177.300 -0.015 0.000 1.209 86 P CA -0.134 62.961 63.100 -0.007 0.000 0.776 86 P CB 1.077 32.772 31.700 -0.008 0.000 0.876 87 V N -1.039 118.866 119.914 -0.015 0.000 2.960 87 V HA 0.457 4.577 4.120 -0.000 0.000 0.315 87 V C 0.773 176.850 176.094 -0.028 0.000 1.087 87 V CA -0.703 61.585 62.300 -0.020 0.000 0.982 87 V CB 1.261 33.076 31.823 -0.013 0.000 1.039 87 V HN 0.605 nan 8.190 nan 0.000 0.437 88 V N -1.231 118.661 119.914 -0.037 0.000 5.043 88 V HA -0.249 3.871 4.120 -0.000 0.000 0.267 88 V C 0.310 176.358 176.094 -0.078 0.000 0.597 88 V CA 1.695 63.964 62.300 -0.050 0.000 0.703 88 V CB -2.503 29.300 31.823 -0.033 0.000 0.558 88 V HN 1.526 nan 8.190 nan 0.000 1.038 89 Q N 0.691 120.436 119.800 -0.093 0.000 2.296 89 Q HA 0.590 4.930 4.340 -0.000 0.000 0.263 89 Q C 0.064 175.916 176.000 -0.247 0.000 1.026 89 Q CA -0.641 55.079 55.803 -0.139 0.000 0.912 89 Q CB 0.811 29.489 28.738 -0.100 0.000 1.198 89 Q HN 0.859 nan 8.270 nan 0.000 0.407 90 I N 4.899 125.212 120.570 -0.427 0.000 2.371 90 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 90 I C 0.053 175.660 176.117 -0.851 0.000 1.028 90 I CA -0.617 60.298 61.300 -0.642 0.000 1.345 90 I CB 0.875 38.395 38.000 -0.800 0.000 1.407 90 I HN 0.561 nan 8.210 nan 0.000 0.501 91 I N 7.992 128.266 120.570 -0.495 0.000 2.278 91 I HA 0.091 4.260 4.170 -0.000 0.000 0.300 91 I C 0.097 176.031 176.117 -0.305 0.000 1.174 91 I CA -0.254 60.847 61.300 -0.331 0.000 1.347 91 I CB -1.496 36.401 38.000 -0.171 0.000 1.473 91 I HN 0.385 nan 8.210 nan 0.000 0.595 92 Y N 3.041 123.266 120.300 -0.125 0.000 2.480 92 Y HA 0.104 4.654 4.550 -0.000 0.000 0.338 92 Y C 1.643 177.522 175.900 -0.034 0.000 1.220 92 Y CA -0.264 57.738 58.100 -0.163 0.000 1.430 92 Y CB 0.443 38.850 38.460 -0.089 0.000 1.311 92 Y HN 0.587 nan 8.280 nan 0.000 0.575 93 S N -0.066 115.737 115.700 0.172 0.000 2.589 93 S HA -0.037 4.433 4.470 -0.000 0.000 0.265 93 S C 0.785 175.514 174.600 0.215 0.000 1.342 93 S CA -0.337 57.958 58.200 0.157 0.000 1.005 93 S CB 0.939 64.229 63.200 0.151 0.000 0.909 93 S HN 0.814 nan 8.310 nan 0.000 0.555 94 D N 0.612 121.110 120.400 0.163 0.000 2.117 94 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 94 D C 1.760 178.175 176.300 0.191 0.000 0.987 94 D CA 1.494 55.591 54.000 0.162 0.000 0.829 94 D CB -0.174 40.699 40.800 0.122 0.000 0.961 94 D HN 0.670 nan 8.370 nan 0.000 0.460 95 K N -0.999 119.517 120.400 0.193 0.000 2.057 95 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 95 K C 2.082 178.809 176.600 0.211 0.000 1.049 95 K CA 0.859 57.268 56.287 0.203 0.000 0.931 95 K CB -0.305 32.279 32.500 0.140 0.000 0.714 95 K HN 0.167 nan 8.250 nan 0.000 0.440 96 F N 1.583 121.592 119.950 0.099 0.000 2.075 96 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 96 F C 2.564 178.416 175.800 0.086 0.000 1.113 96 F CA 1.438 59.501 58.000 0.106 0.000 1.218 96 F CB -0.011 39.050 39.000 0.101 0.000 0.984 96 F HN -0.132 nan 8.300 nan 0.000 0.472 97 R N 0.315 121.030 120.500 0.359 0.000 2.096 97 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 97 R C 1.999 178.369 176.300 0.116 0.000 1.127 97 R CA 2.152 58.358 56.100 0.176 0.000 0.968 97 R CB -0.757 29.651 30.300 0.180 0.000 0.861 97 R HN 0.461 nan 8.270 nan 0.000 0.440 98 D N -0.545 119.940 120.400 0.143 0.000 2.092 98 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 98 D C 1.847 178.199 176.300 0.086 0.000 0.994 98 D CA 1.646 55.742 54.000 0.159 0.000 0.828 98 D CB 0.061 40.973 40.800 0.186 0.000 0.963 98 D HN 0.078 nan 8.370 nan 0.000 0.450 99 V N -0.328 119.556 119.914 -0.050 0.000 2.295 99 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 99 V C 1.995 177.817 176.094 -0.453 0.000 1.049 99 V CA 1.744 63.822 62.300 -0.370 0.000 1.024 99 V CB -0.771 30.788 31.823 -0.440 0.000 0.648 99 V HN 0.345 nan 8.190 nan 0.000 0.447 100 Y N 0.148 120.274 120.300 -0.290 0.000 2.352 100 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 100 Y C 2.393 178.221 175.900 -0.120 0.000 1.136 100 Y CA 1.467 59.435 58.100 -0.221 0.000 1.227 100 Y CB -0.269 37.992 38.460 -0.332 0.000 0.991 100 Y HN 0.315 nan 8.280 nan 0.000 0.545 101 D N -1.280 119.103 120.400 -0.028 0.000 2.144 101 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 101 D C 1.665 177.792 176.300 -0.288 0.000 0.978 101 D CA 1.437 55.361 54.000 -0.128 0.000 0.833 101 D CB -0.360 40.361 40.800 -0.131 0.000 0.961 101 D HN 0.351 nan 8.370 nan 0.000 0.470 102 Y N -0.747 119.406 120.300 -0.245 0.000 2.337 102 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 102 Y C 2.018 177.733 175.900 -0.309 0.000 1.123 102 Y CA 0.319 58.222 58.100 -0.328 0.000 1.201 102 Y CB -0.295 37.772 38.460 -0.655 0.000 1.011 102 Y HN -0.076 nan 8.280 nan 0.000 0.545 103 F N 0.991 120.732 119.950 -0.347 0.000 2.134 103 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 103 F C 2.230 177.872 175.800 -0.263 0.000 1.097 103 F CA 1.494 59.283 58.000 -0.353 0.000 1.264 103 F CB -0.325 38.359 39.000 -0.526 0.000 1.001 103 F HN -0.192 nan 8.300 nan 0.000 0.479 104 R N 0.117 120.436 120.500 -0.301 0.000 2.105 104 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 104 R C 2.437 178.525 176.300 -0.354 0.000 1.135 104 R CA 1.178 57.079 56.100 -0.332 0.000 0.967 104 R CB -0.769 29.453 30.300 -0.130 0.000 0.861 104 R HN 0.429 nan 8.270 nan 0.000 0.442 105 A N 0.777 123.427 122.820 -0.283 0.000 1.873 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 105 A C 2.340 179.817 177.584 -0.178 0.000 1.186 105 A CA 1.678 53.596 52.037 -0.199 0.000 0.616 105 A CB -0.659 18.246 19.000 -0.159 0.000 0.823 105 A HN 0.250 nan 8.150 nan 0.000 0.442 106 V N -2.100 117.702 119.914 -0.186 0.000 2.515 106 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 106 V C 2.291 178.143 176.094 -0.403 0.000 1.058 106 V CA 1.870 64.088 62.300 -0.137 0.000 1.064 106 V CB -1.006 30.858 31.823 0.068 0.000 0.675 106 V HN 0.330 nan 8.190 nan 0.000 0.461 107 L N 0.567 121.300 121.223 -0.817 0.000 2.027 107 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 107 L C 2.738 179.334 176.870 -0.456 0.000 1.074 107 L CA 2.569 56.819 54.840 -0.983 0.000 0.745 107 L CB -0.865 40.491 42.059 -1.172 0.000 0.898 107 L HN 0.512 nan 8.230 nan 0.000 0.433 108 Q N -0.651 118.948 119.800 -0.336 0.000 2.124 108 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 108 Q C 2.050 177.982 176.000 -0.113 0.000 0.977 108 Q CA 1.649 57.343 55.803 -0.183 0.000 0.850 108 Q CB 0.015 28.661 28.738 -0.153 0.000 0.901 108 Q HN 0.472 nan 8.270 nan 0.000 0.429 109 R N 0.206 120.645 120.500 -0.102 0.000 2.310 109 R HA -0.002 4.338 4.340 -0.000 0.000 0.202 109 R C -0.123 176.178 176.300 0.002 0.000 0.933 109 R CA 0.562 56.640 56.100 -0.038 0.000 1.054 109 R CB 0.281 30.570 30.300 -0.018 0.000 0.985 109 R HN 0.228 nan 8.270 nan 0.000 0.489 110 D N 1.988 122.387 120.400 -0.001 0.000 2.689 110 D HA -0.215 4.425 4.640 -0.000 0.000 0.237 110 D C -0.762 175.651 176.300 0.187 0.000 1.148 110 D CA 0.677 54.757 54.000 0.132 0.000 0.656 110 D CB -0.760 40.110 40.800 0.116 0.000 1.050 110 D HN 0.381 nan 8.370 nan 0.000 0.426 111 E N 0.816 121.133 120.200 0.195 0.000 2.104 111 E HA 0.043 4.393 4.350 -0.000 0.000 0.278 111 E C 0.023 176.749 176.600 0.211 0.000 1.127 111 E CA -0.458 56.038 56.400 0.161 0.000 0.897 111 E CB 0.404 30.171 29.700 0.112 0.000 1.043 111 E HN 0.101 nan 8.360 nan 0.000 0.410 112 R N 3.363 123.917 120.500 0.090 0.000 3.657 112 R HA 0.137 4.476 4.340 -0.000 0.000 0.220 112 R C -0.362 175.927 176.300 -0.018 0.000 1.548 112 R CA -0.176 55.924 56.100 -0.000 0.000 1.465 112 R CB -0.201 30.076 30.300 -0.039 0.000 1.330 112 R HN 0.418 nan 8.270 nan 0.000 0.707 113 S N -1.409 114.300 115.700 0.015 0.000 2.677 113 S HA 0.259 4.729 4.470 -0.000 0.000 0.304 113 S C 0.956 175.564 174.600 0.014 0.000 1.108 113 S CA -0.849 57.341 58.200 -0.016 0.000 0.944 113 S CB 2.412 65.584 63.200 -0.046 0.000 1.127 113 S HN 0.263 nan 8.310 nan 0.000 0.511 114 E N 1.313 121.499 120.200 -0.024 0.000 2.106 114 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 114 E C 2.107 178.752 176.600 0.075 0.000 0.984 114 E CA 1.842 58.250 56.400 0.014 0.000 0.806 114 E CB -0.255 29.412 29.700 -0.054 0.000 0.750 114 E HN 0.748 nan 8.360 nan 0.000 0.458 115 R N 0.068 120.567 120.500 -0.001 0.000 2.092 115 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 115 R C 2.296 178.800 176.300 0.339 0.000 1.119 115 R CA 1.359 57.495 56.100 0.061 0.000 0.970 115 R CB -0.658 29.429 30.300 -0.355 0.000 0.864 115 R HN 0.132 nan 8.270 nan 0.000 0.440 116 A N 1.033 124.018 122.820 0.275 0.000 1.930 116 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 116 A C 1.994 179.766 177.584 0.313 0.000 1.175 116 A CA 1.052 53.336 52.037 0.412 0.000 0.627 116 A CB -0.689 18.547 19.000 0.393 0.000 0.815 116 A HN 0.473 nan 8.150 nan 0.000 0.443 117 F N 0.902 120.894 119.950 0.070 0.000 2.102 117 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 117 F C 2.138 177.914 175.800 -0.041 0.000 1.105 117 F CA 2.106 60.093 58.000 -0.023 0.000 1.239 117 F CB -0.192 38.760 39.000 -0.081 0.000 0.991 117 F HN 0.111 nan 8.300 nan 0.000 0.474 118 K N -0.152 120.212 120.400 -0.060 0.000 2.097 118 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 118 K C 1.986 178.519 176.600 -0.110 0.000 1.049 118 K CA 1.413 57.598 56.287 -0.170 0.000 0.933 118 K CB -0.626 31.848 32.500 -0.043 0.000 0.717 118 K HN 0.295 nan 8.250 nan 0.000 0.442 119 L N 1.712 122.957 121.223 0.037 0.000 2.046 119 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 119 L C 2.367 179.091 176.870 -0.243 0.000 1.077 119 L CA 2.261 57.047 54.840 -0.090 0.000 0.747 119 L CB -1.111 40.873 42.059 -0.124 0.000 0.896 119 L HN 0.296 nan 8.230 nan 0.000 0.432 120 T N -2.676 111.749 114.554 -0.215 0.000 2.803 120 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 120 T C 2.082 176.488 174.700 -0.490 0.000 1.052 120 T CA 1.433 63.324 62.100 -0.348 0.000 1.136 120 T CB -0.654 68.059 68.868 -0.257 0.000 0.864 120 T HN 0.502 nan 8.240 nan 0.000 0.467 121 R N 1.137 121.349 120.500 -0.479 0.000 2.096 121 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 121 R C 1.698 177.832 176.300 -0.275 0.000 1.127 121 R CA 1.876 57.724 56.100 -0.420 0.000 0.968 121 R CB -0.374 29.663 30.300 -0.438 0.000 0.861 121 R HN 0.374 nan 8.270 nan 0.000 0.440 122 D N 0.248 120.502 120.400 -0.243 0.000 2.149 122 D HA -0.055 4.584 4.640 -0.000 0.000 0.201 122 D C 1.737 177.840 176.300 -0.328 0.000 0.972 122 D CA 1.332 55.216 54.000 -0.193 0.000 0.835 122 D CB -0.188 40.581 40.800 -0.052 0.000 0.966 122 D HN 0.357 nan 8.370 nan 0.000 0.476 123 A N 0.805 123.315 122.820 -0.515 0.000 1.902 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 123 A C 2.343 179.657 177.584 -0.450 0.000 1.181 123 A CA 0.903 52.494 52.037 -0.744 0.000 0.623 123 A CB -0.712 17.620 19.000 -1.113 0.000 0.818 123 A HN 0.186 nan 8.150 nan 0.000 0.443 124 I N -0.731 119.560 120.570 -0.465 0.000 2.226 124 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 124 I C 2.540 178.555 176.117 -0.170 0.000 1.100 124 I CA 1.724 62.781 61.300 -0.405 0.000 1.374 124 I CB -0.261 37.344 38.000 -0.657 0.000 1.057 124 I HN 0.524 nan 8.210 nan 0.000 0.413 125 E N 1.214 121.328 120.200 -0.144 0.000 2.110 125 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 125 E C 2.321 178.909 176.600 -0.020 0.000 0.988 125 E CA 1.073 57.436 56.400 -0.062 0.000 0.804 125 E CB 0.022 29.682 29.700 -0.066 0.000 0.745 125 E HN 0.465 nan 8.360 nan 0.000 0.458 126 L N 0.056 121.253 121.223 -0.043 0.000 2.093 126 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 126 L C 0.944 177.935 176.870 0.202 0.000 1.085 126 L CA 0.607 55.487 54.840 0.066 0.000 0.755 126 L CB 0.026 42.013 42.059 -0.121 0.000 0.904 126 L HN 0.101 nan 8.230 nan 0.000 0.435 127 N N -0.951 117.819 118.700 0.117 0.000 2.793 127 N HA 0.219 4.959 4.740 -0.000 0.000 0.251 127 N C 0.105 175.680 175.510 0.108 0.000 1.308 127 N CA 0.179 53.323 53.050 0.156 0.000 0.781 127 N CB 1.271 39.869 38.487 0.186 0.000 1.439 127 N HN 0.013 nan 8.380 nan 0.000 0.562 128 A N 1.918 124.824 122.820 0.144 0.000 2.216 128 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 128 A C 1.644 179.480 177.584 0.420 0.000 1.160 128 A CA 1.399 53.598 52.037 0.270 0.000 0.725 128 A CB -0.177 18.973 19.000 0.251 0.000 0.784 128 A HN 0.636 nan 8.150 nan 0.000 0.472 129 A N -0.376 122.610 122.820 0.277 0.000 2.275 129 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 129 A C 0.932 178.699 177.584 0.305 0.000 1.201 129 A CA -0.157 52.053 52.037 0.289 0.000 0.843 129 A CB -0.343 18.790 19.000 0.220 0.000 0.873 129 A HN 0.386 nan 8.150 nan 0.000 0.492 130 N N 1.028 119.859 118.700 0.218 0.000 2.421 130 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 130 N C 0.701 176.292 175.510 0.134 0.000 1.173 130 N CA -0.203 52.875 53.050 0.046 0.000 0.960 130 N CB 0.122 38.569 38.487 -0.066 0.000 1.273 130 N HN 0.537 nan 8.380 nan 0.000 0.497 131 Y N 1.851 122.315 120.300 0.273 0.000 2.333 131 Y HA -0.029 4.521 4.550 -0.000 0.000 0.290 131 Y C 1.795 177.891 175.900 0.327 0.000 1.144 131 Y CA 0.708 59.003 58.100 0.325 0.000 1.228 131 Y CB -0.756 37.822 38.460 0.196 0.000 0.985 131 Y HN 0.210 nan 8.280 nan 0.000 0.542 132 T N 0.534 114.918 114.554 -0.284 0.000 2.777 132 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 132 T C 2.041 176.890 174.700 0.249 0.000 1.040 132 T CA 1.686 63.809 62.100 0.039 0.000 1.141 132 T CB -0.610 68.220 68.868 -0.063 0.000 0.868 132 T HN 0.285 nan 8.240 nan 0.000 0.444 133 V N -0.180 119.708 119.914 -0.044 0.000 2.295 133 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 133 V C 2.093 178.203 176.094 0.026 0.000 1.049 133 V CA 1.438 63.584 62.300 -0.257 0.000 1.024 133 V CB -0.782 30.594 31.823 -0.745 0.000 0.648 133 V HN 0.589 nan 8.190 nan 0.000 0.447 134 W N -0.270 121.073 121.300 0.072 0.000 2.338 134 W HA -0.239 4.420 4.660 -0.000 0.000 0.304 134 W C 2.670 179.331 176.519 0.237 0.000 1.212 134 W CA 1.952 59.358 57.345 0.102 0.000 1.264 134 W CB -0.505 29.024 29.460 0.115 0.000 1.142 134 W HN 0.392 nan 8.180 nan 0.000 0.512 135 H N -1.441 117.920 119.070 0.485 0.000 2.321 135 H HA -0.255 4.301 4.556 -0.000 0.000 0.300 135 H C 2.004 177.582 175.328 0.417 0.000 1.087 135 H CA 2.282 58.586 56.048 0.426 0.000 1.319 135 H CB -0.749 29.248 29.762 0.391 0.000 1.379 135 H HN 0.080 nan 8.280 nan 0.000 0.501 136 F N 1.336 121.467 119.950 0.303 0.000 2.171 136 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 136 F C 2.777 178.690 175.800 0.189 0.000 1.090 136 F CA 1.780 59.922 58.000 0.236 0.000 1.293 136 F CB -0.438 38.781 39.000 0.364 0.000 1.013 136 F HN 0.107 nan 8.300 nan 0.000 0.486 137 R N 0.181 120.804 120.500 0.205 0.000 2.105 137 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 137 R C 2.424 178.862 176.300 0.230 0.000 1.135 137 R CA 1.578 57.766 56.100 0.147 0.000 0.967 137 R CB -0.212 30.127 30.300 0.064 0.000 0.861 137 R HN 0.239 nan 8.270 nan 0.000 0.442 138 R N -0.339 120.319 120.500 0.264 0.000 2.092 138 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 138 R C 2.241 178.655 176.300 0.189 0.000 1.119 138 R CA 1.285 57.575 56.100 0.317 0.000 0.970 138 R CB -0.145 30.314 30.300 0.265 0.000 0.864 138 R HN 0.117 nan 8.270 nan 0.000 0.440 139 V N 1.532 121.422 119.914 -0.039 0.000 2.407 139 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 139 V C 2.247 178.245 176.094 -0.159 0.000 1.055 139 V CA 1.603 63.834 62.300 -0.115 0.000 1.049 139 V CB -0.339 31.379 31.823 -0.174 0.000 0.662 139 V HN 0.288 nan 8.190 nan 0.000 0.455 140 L N -1.040 120.048 121.223 -0.225 0.000 2.109 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 140 L C 2.389 179.157 176.870 -0.170 0.000 1.086 140 L CA 1.215 55.933 54.840 -0.204 0.000 0.760 140 L CB -0.488 41.499 42.059 -0.120 0.000 0.910 140 L HN 0.284 nan 8.230 nan 0.000 0.437 141 L N 0.014 121.217 121.223 -0.033 0.000 2.043 141 L HA -0.281 4.058 4.340 -0.000 0.000 0.212 141 L C 2.737 179.521 176.870 -0.143 0.000 1.075 141 L CA 1.560 56.367 54.840 -0.055 0.000 0.752 141 L CB -0.414 41.809 42.059 0.272 0.000 0.891 141 L HN 0.280 nan 8.230 nan 0.000 0.432 142 K N -0.519 119.793 120.400 -0.148 0.000 2.021 142 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 142 K C 2.284 178.761 176.600 -0.204 0.000 1.047 142 K CA 1.427 57.555 56.287 -0.264 0.000 0.943 142 K CB 0.071 32.390 32.500 -0.302 0.000 0.725 142 K HN 0.102 nan 8.250 nan 0.000 0.439 143 S N 1.488 117.089 115.700 -0.166 0.000 2.365 143 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 143 S C 1.742 176.247 174.600 -0.157 0.000 1.039 143 S CA 1.340 59.453 58.200 -0.144 0.000 1.033 143 S CB -0.229 62.895 63.200 -0.128 0.000 0.887 143 S HN 0.286 nan 8.310 nan 0.000 0.447 144 L N 0.945 122.048 121.223 -0.200 0.000 2.599 144 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 144 L C 0.343 177.084 176.870 -0.215 0.000 1.141 144 L CA 0.220 54.929 54.840 -0.219 0.000 0.877 144 L CB -0.595 41.276 42.059 -0.313 0.000 1.009 144 L HN 0.326 nan 8.230 nan 0.000 0.447 145 Q N 0.557 120.234 119.800 -0.205 0.000 2.451 145 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 145 Q C -0.397 175.493 176.000 -0.183 0.000 1.345 145 Q CA 0.444 56.137 55.803 -0.183 0.000 0.854 145 Q CB -0.959 27.693 28.738 -0.143 0.000 1.162 145 Q HN 0.324 nan 8.270 nan 0.000 0.440 146 K N 1.319 121.579 120.400 -0.234 0.000 2.355 146 K HA 0.039 4.359 4.320 -0.000 0.000 0.270 146 K C 0.234 176.765 176.600 -0.114 0.000 1.003 146 K CA -0.138 56.008 56.287 -0.236 0.000 0.957 146 K CB 0.368 32.622 32.500 -0.410 0.000 0.939 146 K HN 0.216 nan 8.250 nan 0.000 0.482 147 D N 3.115 123.475 120.400 -0.067 0.000 2.382 147 D HA -0.037 4.603 4.640 -0.000 0.000 0.259 147 D C 0.951 177.258 176.300 0.011 0.000 1.224 147 D CA 0.009 54.005 54.000 -0.008 0.000 0.894 147 D CB 0.620 41.438 40.800 0.031 0.000 1.127 147 D HN 0.335 nan 8.370 nan 0.000 0.487 148 L N 3.945 125.149 121.223 -0.033 0.000 2.201 148 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 148 L C 2.129 178.923 176.870 -0.126 0.000 1.105 148 L CA 0.548 55.353 54.840 -0.058 0.000 0.775 148 L CB -0.408 41.606 42.059 -0.074 0.000 0.913 148 L HN 0.553 nan 8.230 nan 0.000 0.440 149 H N -0.588 118.513 119.070 0.052 0.000 2.428 149 H HA -0.119 4.437 4.556 -0.000 0.000 0.296 149 H C 2.049 177.406 175.328 0.047 0.000 1.062 149 H CA 1.152 57.221 56.048 0.036 0.000 1.350 149 H CB 0.285 30.059 29.762 0.021 0.000 1.403 149 H HN 0.302 nan 8.280 nan 0.000 0.533 150 E N 1.146 121.437 120.200 0.151 0.000 2.072 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 150 E C 2.198 178.893 176.600 0.158 0.000 0.982 150 E CA 0.934 57.414 56.400 0.133 0.000 0.803 150 E CB 0.180 29.945 29.700 0.109 0.000 0.755 150 E HN 0.259 nan 8.360 nan 0.000 0.453 151 E N -0.612 119.686 120.200 0.163 0.000 2.150 151 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 151 E C 1.739 178.463 176.600 0.207 0.000 0.985 151 E CA 1.051 57.599 56.400 0.247 0.000 0.814 151 E CB -0.090 29.767 29.700 0.260 0.000 0.752 151 E HN 0.216 nan 8.360 nan 0.000 0.466 152 M N 0.580 120.231 119.600 0.086 0.000 2.159 152 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 152 M C 1.512 177.794 176.300 -0.029 0.000 1.063 152 M CA 1.127 56.422 55.300 -0.009 0.000 1.110 152 M CB -0.926 31.661 32.600 -0.022 0.000 1.374 152 M HN 0.151 nan 8.290 nan 0.000 0.411 153 N N -0.271 118.457 118.700 0.047 0.000 2.188 153 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 153 N C 1.636 177.181 175.510 0.058 0.000 1.018 153 N CA 1.118 54.190 53.050 0.036 0.000 0.858 153 N CB -0.716 37.817 38.487 0.077 0.000 0.989 153 N HN 0.408 nan 8.380 nan 0.000 0.426 154 Y N 1.332 121.636 120.300 0.006 0.000 2.114 154 Y HA -0.107 4.443 4.550 -0.000 0.000 0.284 154 Y C 2.235 178.129 175.900 -0.009 0.000 1.143 154 Y CA 1.044 59.153 58.100 0.015 0.000 1.135 154 Y CB -0.624 37.870 38.460 0.056 0.000 0.980 154 Y HN -0.081 nan 8.280 nan 0.000 0.499 155 I N 0.183 120.653 120.570 -0.166 0.000 2.454 155 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 155 I C 2.154 178.015 176.117 -0.428 0.000 1.156 155 I CA 1.918 63.025 61.300 -0.322 0.000 1.433 155 I CB -0.848 37.077 38.000 -0.126 0.000 1.082 155 I HN 0.324 nan 8.210 nan 0.000 0.432 156 T N 0.522 114.833 114.554 -0.404 0.000 2.708 156 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 156 T C 1.966 176.555 174.700 -0.185 0.000 1.037 156 T CA 1.499 63.318 62.100 -0.468 0.000 1.146 156 T CB -0.506 68.141 68.868 -0.367 0.000 0.865 156 T HN 0.488 nan 8.240 nan 0.000 0.435 157 A N 1.400 124.124 122.820 -0.161 0.000 1.898 157 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 157 A C 2.225 179.718 177.584 -0.151 0.000 1.181 157 A CA 0.995 52.971 52.037 -0.102 0.000 0.620 157 A CB -0.587 18.373 19.000 -0.067 0.000 0.819 157 A HN 0.373 nan 8.150 nan 0.000 0.442 158 I N 0.131 120.526 120.570 -0.291 0.000 2.179 158 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 158 I C 2.444 178.442 176.117 -0.198 0.000 1.088 158 I CA 1.319 62.457 61.300 -0.270 0.000 1.357 158 I CB -1.216 36.548 38.000 -0.394 0.000 1.051 158 I HN 0.303 nan 8.210 nan 0.000 0.409 159 I N 0.479 120.891 120.570 -0.264 0.000 2.286 159 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 159 I C 2.513 178.571 176.117 -0.099 0.000 1.115 159 I CA 1.097 62.226 61.300 -0.285 0.000 1.392 159 I CB -0.377 37.334 38.000 -0.483 0.000 1.065 159 I HN 0.237 nan 8.210 nan 0.000 0.418 160 E N 0.887 121.078 120.200 -0.015 0.000 2.085 160 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 160 E C 2.032 178.628 176.600 -0.007 0.000 0.994 160 E CA 1.458 57.865 56.400 0.011 0.000 0.801 160 E CB -0.182 29.541 29.700 0.038 0.000 0.743 160 E HN 0.611 nan 8.360 nan 0.000 0.453 161 E N 0.274 120.460 120.200 -0.024 0.000 2.072 161 E HA -0.077 4.272 4.350 -0.000 0.000 0.190 161 E C 0.504 177.104 176.600 -0.000 0.000 0.982 161 E CA 0.591 56.984 56.400 -0.011 0.000 0.803 161 E CB 0.180 29.869 29.700 -0.019 0.000 0.755 161 E HN 0.193 nan 8.360 nan 0.000 0.453 162 Q N 0.371 120.162 119.800 -0.015 0.000 3.122 162 Q HA 0.141 4.481 4.340 -0.000 0.000 0.282 162 Q C -2.167 173.837 176.000 0.006 0.000 0.947 162 Q CA -1.236 54.572 55.803 0.008 0.000 0.812 162 Q CB 1.468 30.215 28.738 0.014 0.000 1.333 162 Q HN 0.127 nan 8.270 nan 0.000 0.430 163 P HA -0.091 nan 4.420 nan 0.000 0.233 163 P C -0.113 177.391 177.300 0.340 0.000 1.167 163 P CA 0.600 63.826 63.100 0.211 0.000 0.770 163 P CB 0.373 32.205 31.700 0.219 0.000 0.837 164 K N 1.241 121.749 120.400 0.180 0.000 2.457 164 K HA 0.244 4.563 4.320 -0.000 0.000 0.226 164 K C 0.012 176.617 176.600 0.009 0.000 1.114 164 K CA -0.239 56.148 56.287 0.167 0.000 1.089 164 K CB 0.063 32.656 32.500 0.156 0.000 1.739 164 K HN 0.020 nan 8.250 nan 0.000 0.473 165 N N 0.938 119.511 118.700 -0.211 0.000 2.431 165 N HA 0.072 4.812 4.740 -0.000 0.000 0.275 165 N C -0.224 175.071 175.510 -0.358 0.000 1.091 165 N CA -0.358 52.590 53.050 -0.171 0.000 0.922 165 N CB 0.837 39.309 38.487 -0.025 0.000 1.666 165 N HN 0.094 nan 8.380 nan 0.000 0.484 166 Y N 1.899 122.092 120.300 -0.178 0.000 2.220 166 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 166 Y C 2.104 177.964 175.900 -0.066 0.000 1.129 166 Y CA 1.328 59.368 58.100 -0.101 0.000 1.161 166 Y CB 0.232 38.700 38.460 0.013 0.000 0.997 166 Y HN 0.583 nan 8.280 nan 0.000 0.522 167 Q N -0.084 119.737 119.800 0.035 0.000 2.084 167 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 167 Q C 2.558 178.186 176.000 -0.621 0.000 0.978 167 Q CA 2.046 57.697 55.803 -0.253 0.000 0.844 167 Q CB -0.874 27.670 28.738 -0.323 0.000 0.898 167 Q HN 0.546 nan 8.270 nan 0.000 0.426 168 V N -2.961 116.612 119.914 -0.569 0.000 2.343 168 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 168 V C 1.630 177.403 176.094 -0.535 0.000 1.051 168 V CA 1.570 63.449 62.300 -0.702 0.000 1.036 168 V CB -1.065 30.452 31.823 -0.510 0.000 0.654 168 V HN 0.372 nan 8.190 nan 0.000 0.451 169 W N -0.017 121.106 121.300 -0.295 0.000 2.388 169 W HA 0.001 4.661 4.660 -0.000 0.000 0.294 169 W C 2.756 179.161 176.519 -0.191 0.000 1.212 169 W CA 1.548 58.750 57.345 -0.240 0.000 1.271 169 W CB -0.552 28.821 29.460 -0.145 0.000 1.126 169 W HN 0.376 nan 8.180 nan 0.000 0.535 170 H N -1.260 117.803 119.070 -0.012 0.000 2.353 170 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 170 H C 2.062 177.282 175.328 -0.181 0.000 1.090 170 H CA 2.158 58.159 56.048 -0.079 0.000 1.327 170 H CB -0.196 29.529 29.762 -0.061 0.000 1.383 170 H HN 0.204 nan 8.280 nan 0.000 0.508 171 H N 0.801 119.587 119.070 -0.474 0.000 2.319 171 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 171 H C 2.741 177.805 175.328 -0.441 0.000 1.092 171 H CA 2.095 57.835 56.048 -0.513 0.000 1.302 171 H CB -0.134 29.247 29.762 -0.635 0.000 1.373 171 H HN 0.199 nan 8.280 nan 0.000 0.497 172 R N 0.240 120.530 120.500 -0.350 0.000 2.081 172 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 172 R C 2.580 178.756 176.300 -0.206 0.000 1.131 172 R CA 1.671 57.581 56.100 -0.317 0.000 0.960 172 R CB -0.188 29.877 30.300 -0.392 0.000 0.856 172 R HN 0.332 nan 8.270 nan 0.000 0.436 173 R N 0.104 120.499 120.500 -0.174 0.000 2.081 173 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 173 R C 1.990 178.049 176.300 -0.402 0.000 1.131 173 R CA 1.778 57.743 56.100 -0.225 0.000 0.960 173 R CB -0.283 29.721 30.300 -0.492 0.000 0.856 173 R HN 0.143 nan 8.270 nan 0.000 0.436 174 V N 1.605 121.136 119.914 -0.638 0.000 2.332 174 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 174 V C 2.416 178.015 176.094 -0.824 0.000 1.055 174 V CA 1.778 63.586 62.300 -0.820 0.000 1.038 174 V CB -0.403 30.775 31.823 -1.074 0.000 0.651 174 V HN 0.353 nan 8.190 nan 0.000 0.450 175 L N -0.571 120.268 121.223 -0.640 0.000 2.017 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 175 L C 2.475 179.301 176.870 -0.074 0.000 1.073 175 L CA 1.204 55.835 54.840 -0.349 0.000 0.745 175 L CB -0.714 41.173 42.059 -0.287 0.000 0.894 175 L HN 0.205 nan 8.230 nan 0.000 0.432 176 V N -0.158 119.761 119.914 0.007 0.000 2.407 176 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 176 V C 2.349 178.642 176.094 0.332 0.000 1.055 176 V CA 1.710 64.120 62.300 0.183 0.000 1.049 176 V CB -0.484 31.547 31.823 0.347 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -1.041 119.355 120.200 0.326 0.000 2.072 177 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 177 E C 2.121 178.941 176.600 0.367 0.000 0.985 177 E CA 1.524 58.148 56.400 0.373 0.000 0.801 177 E CB -0.173 29.653 29.700 0.210 0.000 0.750 177 E HN 0.642 nan 8.360 nan 0.000 0.452 178 W N 0.691 122.038 121.300 0.079 0.000 2.358 178 W HA -0.057 4.603 4.660 -0.000 0.000 0.303 178 W C 1.950 178.484 176.519 0.026 0.000 1.208 178 W CA 0.714 58.075 57.345 0.027 0.000 1.274 178 W CB -0.711 28.730 29.460 -0.031 0.000 1.138 178 W HN 0.096 nan 8.180 nan 0.000 0.515 179 L N -0.290 121.088 121.223 0.258 0.000 2.341 179 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 179 L C 1.162 178.124 176.870 0.154 0.000 1.115 179 L CA 0.386 55.305 54.840 0.132 0.000 0.820 179 L CB -0.401 41.670 42.059 0.021 0.000 0.944 179 L HN -0.147 nan 8.230 nan 0.000 0.452 180 R N 0.882 121.523 120.500 0.235 0.000 3.641 180 R HA -0.197 4.142 4.340 -0.000 0.000 0.286 180 R C -0.450 175.930 176.300 0.133 0.000 1.153 180 R CA 0.766 57.055 56.100 0.316 0.000 0.775 180 R CB -2.045 28.411 30.300 0.260 0.000 1.215 180 R HN 0.336 nan 8.270 nan 0.000 0.474 181 D N 0.083 120.470 120.400 -0.022 0.000 2.440 181 D HA 0.268 4.908 4.640 -0.000 0.000 0.252 181 D C -1.606 174.500 176.300 -0.324 0.000 1.180 181 D CA -1.956 51.963 54.000 -0.135 0.000 0.894 181 D CB 1.196 42.013 40.800 0.029 0.000 1.111 181 D HN -0.030 nan 8.370 nan 0.000 0.544 182 P HA 0.053 nan 4.420 nan 0.000 0.268 182 P C 0.870 177.988 177.300 -0.303 0.000 1.329 182 P CA -0.002 62.720 63.100 -0.630 0.000 0.899 182 P CB 0.308 31.279 31.700 -1.215 0.000 1.378 183 S N 0.198 115.776 115.700 -0.202 0.000 2.419 183 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 183 S C 1.811 176.370 174.600 -0.068 0.000 1.019 183 S CA 1.084 59.216 58.200 -0.114 0.000 0.982 183 S CB -0.903 62.252 63.200 -0.075 0.000 0.789 183 S HN 0.259 nan 8.310 nan 0.000 0.490 184 Q N -0.225 119.548 119.800 -0.046 0.000 2.384 184 Q HA 0.149 4.489 4.340 -0.000 0.000 0.207 184 Q C 1.638 177.673 176.000 0.058 0.000 0.904 184 Q CA 0.045 55.850 55.803 0.002 0.000 0.933 184 Q CB 0.171 28.910 28.738 0.002 0.000 1.077 184 Q HN 0.485 nan 8.270 nan 0.000 0.522 185 E N 1.374 121.597 120.200 0.039 0.000 2.012 185 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 185 E C 2.020 178.686 176.600 0.111 0.000 1.007 185 E CA 1.123 57.605 56.400 0.137 0.000 0.816 185 E CB -0.380 29.372 29.700 0.086 0.000 0.762 185 E HN 0.355 nan 8.360 nan 0.000 0.451 186 L N 0.718 121.927 121.223 -0.024 0.000 2.079 186 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 186 L C 2.670 179.459 176.870 -0.135 0.000 1.081 186 L CA 1.446 56.213 54.840 -0.121 0.000 0.752 186 L CB -0.435 41.517 42.059 -0.177 0.000 0.896 186 L HN 0.211 nan 8.230 nan 0.000 0.433 187 E N 0.142 120.310 120.200 -0.054 0.000 2.046 187 E HA -0.246 4.104 4.350 -0.000 0.000 0.190 187 E C 2.163 178.765 176.600 0.002 0.000 0.982 187 E CA 1.055 57.432 56.400 -0.039 0.000 0.800 187 E CB -0.095 29.604 29.700 -0.002 0.000 0.756 187 E HN 0.354 nan 8.360 nan 0.000 0.449 188 F N 1.521 121.446 119.950 -0.043 0.000 2.102 188 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 188 F C 1.888 177.688 175.800 -0.000 0.000 1.105 188 F CA 1.556 59.542 58.000 -0.023 0.000 1.239 188 F CB -0.287 38.702 39.000 -0.018 0.000 0.991 188 F HN 0.000 nan 8.300 nan 0.000 0.474 189 I N 0.611 121.080 120.570 -0.168 0.000 2.226 189 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 189 I C 2.737 178.665 176.117 -0.315 0.000 1.100 189 I CA 1.268 62.421 61.300 -0.245 0.000 1.374 189 I CB -1.124 36.841 38.000 -0.058 0.000 1.057 189 I HN 0.258 nan 8.210 nan 0.000 0.413 190 A N 0.404 123.065 122.820 -0.266 0.000 1.978 190 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 190 A C 1.975 179.482 177.584 -0.129 0.000 1.170 190 A CA 2.466 54.396 52.037 -0.178 0.000 0.636 190 A CB -0.776 18.116 19.000 -0.181 0.000 0.810 190 A HN 0.501 nan 8.150 nan 0.000 0.448 191 D N -0.596 119.689 120.400 -0.191 0.000 2.117 191 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 191 D C 1.762 177.945 176.300 -0.196 0.000 0.982 191 D CA 1.117 55.018 54.000 -0.164 0.000 0.828 191 D CB -0.071 40.636 40.800 -0.155 0.000 0.967 191 D HN 0.284 nan 8.370 nan 0.000 0.464 192 I N 0.591 120.964 120.570 -0.329 0.000 2.179 192 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 192 I C 2.330 178.364 176.117 -0.138 0.000 1.088 192 I CA 0.946 62.106 61.300 -0.233 0.000 1.357 192 I CB -1.045 36.817 38.000 -0.229 0.000 1.051 192 I HN 0.232 nan 8.210 nan 0.000 0.409 193 L N 0.422 121.536 121.223 -0.182 0.000 2.275 193 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 193 L C 2.107 178.948 176.870 -0.050 0.000 1.119 193 L CA 0.967 55.717 54.840 -0.150 0.000 0.790 193 L CB -0.714 41.186 42.059 -0.265 0.000 0.919 193 L HN 0.308 nan 8.230 nan 0.000 0.443 194 N N -0.029 118.644 118.700 -0.045 0.000 2.309 194 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 194 N C 1.834 177.339 175.510 -0.009 0.000 1.018 194 N CA 1.096 54.138 53.050 -0.013 0.000 0.876 194 N CB 0.176 38.655 38.487 -0.013 0.000 0.972 194 N HN 0.368 nan 8.380 nan 0.000 0.434 195 Q N -1.473 118.316 119.800 -0.019 0.000 2.297 195 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 195 Q C -0.528 175.481 176.000 0.015 0.000 0.931 195 Q CA 0.651 56.452 55.803 -0.002 0.000 0.885 195 Q CB 0.550 29.284 28.738 -0.008 0.000 0.991 195 Q HN 0.203 nan 8.270 nan 0.000 0.498 196 D N -1.000 119.410 120.400 0.017 0.000 2.323 196 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 196 D C -0.406 175.927 176.300 0.055 0.000 1.347 196 D CA -0.258 53.769 54.000 0.045 0.000 0.988 196 D CB 1.104 41.938 40.800 0.056 0.000 1.314 196 D HN 0.051 nan 8.370 nan 0.000 0.564 197 A N 3.597 126.469 122.820 0.087 0.000 2.248 197 A HA -0.057 4.263 4.320 -0.000 0.000 0.210 197 A C 1.327 179.123 177.584 0.353 0.000 1.174 197 A CA 0.904 53.037 52.037 0.159 0.000 0.750 197 A CB 0.004 19.087 19.000 0.137 0.000 0.780 197 A HN 0.481 nan 8.150 nan 0.000 0.478 198 K N -0.217 120.346 120.400 0.272 0.000 2.469 198 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 198 K C 0.064 176.839 176.600 0.291 0.000 1.047 198 K CA -0.434 56.051 56.287 0.330 0.000 1.072 198 K CB 0.266 32.872 32.500 0.176 0.000 0.863 198 K HN 0.324 nan 8.250 nan 0.000 0.530 199 N N 1.478 120.287 118.700 0.180 0.000 2.374 199 N HA -0.138 4.602 4.740 -0.000 0.000 0.269 199 N C 0.497 176.060 175.510 0.088 0.000 1.310 199 N CA 0.529 53.637 53.050 0.097 0.000 0.877 199 N CB 0.285 38.791 38.487 0.031 0.000 1.096 199 N HN 0.203 nan 8.380 nan 0.000 0.484 200 Y N 4.830 125.075 120.300 -0.091 0.000 2.181 200 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 200 Y C 2.114 177.812 175.900 -0.336 0.000 1.146 200 Y CA 1.663 59.653 58.100 -0.185 0.000 1.164 200 Y CB 0.055 38.319 38.460 -0.327 0.000 0.982 200 Y HN 0.713 nan 8.280 nan 0.000 0.515 201 H N -1.160 117.783 119.070 -0.212 0.000 2.389 201 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 201 H C 2.331 176.985 175.328 -1.122 0.000 1.081 201 H CA 1.125 56.772 56.048 -0.667 0.000 1.345 201 H CB -0.658 28.483 29.762 -1.034 0.000 1.393 201 H HN 0.493 nan 8.280 nan 0.000 0.520 202 A N 0.934 123.183 122.820 -0.951 0.000 1.877 202 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 202 A C 2.289 179.548 177.584 -0.541 0.000 1.186 202 A CA 1.272 52.735 52.037 -0.958 0.000 0.620 202 A CB -1.166 17.504 19.000 -0.550 0.000 0.822 202 A HN 0.425 nan 8.150 nan 0.000 0.443 203 W N -0.370 120.727 121.300 -0.338 0.000 2.358 203 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 203 W C 2.675 179.013 176.519 -0.302 0.000 1.208 203 W CA 1.442 58.617 57.345 -0.284 0.000 1.274 203 W CB -0.179 29.080 29.460 -0.334 0.000 1.138 203 W HN 0.495 nan 8.180 nan 0.000 0.515 204 Q N -0.498 119.230 119.800 -0.120 0.000 2.084 204 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 204 Q C 2.088 178.107 176.000 0.033 0.000 0.978 204 Q CA 2.032 57.787 55.803 -0.081 0.000 0.844 204 Q CB -0.363 28.353 28.738 -0.037 0.000 0.898 204 Q HN 0.390 nan 8.270 nan 0.000 0.426 205 H N 0.015 119.034 119.070 -0.086 0.000 2.357 205 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 205 H C 2.088 177.526 175.328 0.183 0.000 1.082 205 H CA 1.914 58.036 56.048 0.124 0.000 1.342 205 H CB 0.116 29.946 29.762 0.114 0.000 1.389 205 H HN 0.117 nan 8.280 nan 0.000 0.511 206 R N 0.063 120.585 120.500 0.037 0.000 2.081 206 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 206 R C 2.322 178.584 176.300 -0.064 0.000 1.131 206 R CA 1.953 58.036 56.100 -0.028 0.000 0.960 206 R CB -0.009 30.252 30.300 -0.065 0.000 0.856 206 R HN 0.528 nan 8.270 nan 0.000 0.436 207 Q N -1.036 118.695 119.800 -0.115 0.000 2.084 207 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 207 Q C 1.763 177.738 176.000 -0.042 0.000 0.978 207 Q CA 1.738 57.362 55.803 -0.298 0.000 0.844 207 Q CB -0.295 28.017 28.738 -0.711 0.000 0.898 207 Q HN 0.472 nan 8.270 nan 0.000 0.426 208 W N 1.057 122.287 121.300 -0.116 0.000 2.354 208 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 208 W C 1.888 178.375 176.519 -0.052 0.000 1.206 208 W CA 1.443 58.753 57.345 -0.058 0.000 1.290 208 W CB -0.524 28.894 29.460 -0.070 0.000 1.152 208 W HN -0.172 nan 8.180 nan 0.000 0.489 209 V N 1.515 121.163 119.914 -0.442 0.000 2.287 209 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 209 V C 2.337 178.213 176.094 -0.363 0.000 1.053 209 V CA 2.329 64.311 62.300 -0.530 0.000 1.027 209 V CB -1.036 30.628 31.823 -0.265 0.000 0.646 209 V HN 0.250 nan 8.190 nan 0.000 0.447 210 I N -0.416 119.950 120.570 -0.340 0.000 2.163 210 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 210 I C 2.662 178.333 176.117 -0.743 0.000 1.085 210 I CA 2.103 63.086 61.300 -0.528 0.000 1.347 210 I CB -0.328 37.368 38.000 -0.507 0.000 1.044 210 I HN 0.377 nan 8.210 nan 0.000 0.408 211 Q N 0.737 120.261 119.800 -0.460 0.000 2.049 211 Q HA -0.265 4.075 4.340 -0.000 0.000 0.198 211 Q C 2.076 177.939 176.000 -0.227 0.000 0.971 211 Q CA 1.679 57.370 55.803 -0.188 0.000 0.833 211 Q CB 0.047 28.889 28.738 0.173 0.000 0.896 211 Q HN 0.294 nan 8.270 nan 0.000 0.434 212 E N -0.448 119.461 120.200 -0.484 0.000 2.106 212 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 212 E C 0.542 176.672 176.600 -0.782 0.000 0.984 212 E CA 1.307 57.283 56.400 -0.706 0.000 0.806 212 E CB -0.042 28.898 29.700 -1.267 0.000 0.750 212 E HN 0.462 nan 8.360 nan 0.000 0.458 213 F N 0.371 120.096 119.950 -0.374 0.000 2.639 213 F HA 0.355 4.882 4.527 -0.000 0.000 0.302 213 F C -0.073 175.606 175.800 -0.202 0.000 1.097 213 F CA -0.310 57.539 58.000 -0.251 0.000 1.294 213 F CB 0.205 39.045 39.000 -0.268 0.000 1.027 213 F HN -0.213 nan 8.300 nan 0.000 0.550 214 K N 1.216 121.540 120.400 -0.128 0.000 3.257 214 K HA -0.204 4.116 4.320 -0.000 0.000 0.270 214 K C -0.400 176.095 176.600 -0.176 0.000 0.984 214 K CA 0.267 56.495 56.287 -0.098 0.000 0.739 214 K CB -1.940 30.640 32.500 0.133 0.000 1.351 214 K HN 0.392 nan 8.250 nan 0.000 0.463 215 L N 0.108 121.088 121.223 -0.405 0.000 2.923 215 L HA 0.161 4.501 4.340 -0.000 0.000 0.231 215 L C 0.977 177.676 176.870 -0.286 0.000 1.300 215 L CA -0.445 54.244 54.840 -0.252 0.000 1.184 215 L CB -0.358 41.577 42.059 -0.207 0.000 1.511 215 L HN 0.354 nan 8.230 nan 0.000 0.448 216 W N -0.673 120.624 121.300 -0.006 0.000 2.576 216 W HA -0.024 4.636 4.660 -0.000 0.000 0.270 216 W C 1.844 178.354 176.519 -0.016 0.000 1.255 216 W CA -0.159 57.176 57.345 -0.016 0.000 1.314 216 W CB 0.010 29.436 29.460 -0.057 0.000 1.101 216 W HN 0.336 nan 8.180 nan 0.000 0.595 217 D N 0.556 121.067 120.400 0.185 0.000 2.200 217 D HA -0.226 4.413 4.640 -0.000 0.000 0.192 217 D C 1.254 177.599 176.300 0.075 0.000 1.008 217 D CA 1.519 55.581 54.000 0.105 0.000 0.872 217 D CB -0.544 40.293 40.800 0.063 0.000 0.923 217 D HN 0.259 nan 8.370 nan 0.000 0.447 218 N N -0.202 118.536 118.700 0.064 0.000 2.204 218 N HA -0.009 4.731 4.740 -0.000 0.000 0.219 218 N C 1.041 176.609 175.510 0.097 0.000 1.151 218 N CA -0.008 53.078 53.050 0.060 0.000 0.867 218 N CB 1.051 39.557 38.487 0.032 0.000 1.043 218 N HN 0.103 nan 8.380 nan 0.000 0.516 219 E N 1.144 121.419 120.200 0.126 0.000 2.150 219 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 219 E C 1.698 178.413 176.600 0.191 0.000 0.985 219 E CA 0.539 57.054 56.400 0.193 0.000 0.814 219 E CB -0.019 29.818 29.700 0.228 0.000 0.752 219 E HN 0.121 nan 8.360 nan 0.000 0.466 220 L N 0.662 121.951 121.223 0.111 0.000 2.141 220 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 220 L C 1.904 178.776 176.870 0.005 0.000 1.094 220 L CA 1.742 56.599 54.840 0.028 0.000 0.763 220 L CB -0.413 41.629 42.059 -0.030 0.000 0.908 220 L HN 0.170 nan 8.230 nan 0.000 0.437 221 Q N -2.175 117.650 119.800 0.042 0.000 2.079 221 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 221 Q C 2.083 178.126 176.000 0.071 0.000 0.974 221 Q CA 1.889 57.713 55.803 0.034 0.000 0.840 221 Q CB -0.452 28.316 28.738 0.050 0.000 0.898 221 Q HN 0.562 nan 8.270 nan 0.000 0.430 222 Y N 0.976 121.280 120.300 0.006 0.000 2.181 222 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 222 Y C 2.075 177.993 175.900 0.030 0.000 1.146 222 Y CA 1.026 59.141 58.100 0.024 0.000 1.164 222 Y CB -0.311 38.177 38.460 0.047 0.000 0.982 222 Y HN -0.153 nan 8.280 nan 0.000 0.515 223 V N 0.569 120.482 119.914 -0.002 0.000 2.287 223 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 223 V C 2.107 178.065 176.094 -0.226 0.000 1.053 223 V CA 2.311 64.532 62.300 -0.131 0.000 1.027 223 V CB -0.676 31.092 31.823 -0.091 0.000 0.646 223 V HN 0.383 nan 8.190 nan 0.000 0.447 224 D N -0.701 119.594 120.400 -0.175 0.000 2.149 224 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 224 D C 2.190 178.412 176.300 -0.130 0.000 0.990 224 D CA 1.448 55.353 54.000 -0.157 0.000 0.839 224 D CB -0.195 40.536 40.800 -0.115 0.000 0.948 224 D HN 0.427 nan 8.370 nan 0.000 0.460 225 Q N 0.564 120.283 119.800 -0.134 0.000 2.046 225 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 225 Q C 2.211 178.112 176.000 -0.166 0.000 0.975 225 Q CA 1.005 56.734 55.803 -0.123 0.000 0.836 225 Q CB -0.438 28.243 28.738 -0.096 0.000 0.896 225 Q HN 0.287 nan 8.270 nan 0.000 0.428 226 L N -0.283 120.778 121.223 -0.269 0.000 2.141 226 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 226 L C 2.252 179.018 176.870 -0.173 0.000 1.094 226 L CA 0.748 55.449 54.840 -0.231 0.000 0.763 226 L CB -0.396 41.492 42.059 -0.284 0.000 0.908 226 L HN 0.287 nan 8.230 nan 0.000 0.437 227 L N -0.140 120.953 121.223 -0.217 0.000 2.156 227 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 227 L C 2.653 179.452 176.870 -0.118 0.000 1.095 227 L CA 1.010 55.713 54.840 -0.228 0.000 0.770 227 L CB -0.330 41.514 42.059 -0.357 0.000 0.914 227 L HN 0.260 nan 8.230 nan 0.000 0.439 228 K N 0.477 120.822 120.400 -0.093 0.000 2.097 228 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 228 K C 1.810 178.385 176.600 -0.041 0.000 1.050 228 K CA 1.247 57.503 56.287 -0.053 0.000 0.938 228 K CB 0.151 32.626 32.500 -0.041 0.000 0.718 228 K HN 0.330 nan 8.250 nan 0.000 0.442 229 E N -0.117 120.052 120.200 -0.051 0.000 2.072 229 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 229 E C -0.040 176.551 176.600 -0.014 0.000 0.982 229 E CA 0.820 57.202 56.400 -0.030 0.000 0.803 229 E CB 0.231 29.910 29.700 -0.036 0.000 0.755 229 E HN 0.150 nan 8.360 nan 0.000 0.453 230 D N -0.442 119.947 120.400 -0.019 0.000 2.319 230 D HA 0.011 4.650 4.640 -0.000 0.000 0.237 230 D C -0.040 176.271 176.300 0.018 0.000 1.353 230 D CA -0.188 53.818 54.000 0.011 0.000 0.992 230 D CB 1.462 42.278 40.800 0.026 0.000 1.368 230 D HN -0.118 nan 8.370 nan 0.000 0.564 231 V N 4.525 124.465 119.914 0.043 0.000 3.078 231 V HA -0.056 4.064 4.120 -0.000 0.000 0.265 231 V C 1.681 177.941 176.094 0.277 0.000 1.122 231 V CA 1.535 63.903 62.300 0.114 0.000 1.141 231 V CB -0.270 31.613 31.823 0.100 0.000 0.735 231 V HN 0.409 nan 8.190 nan 0.000 0.498 232 R N 0.398 121.001 120.500 0.171 0.000 2.317 232 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 232 R C 0.714 177.114 176.300 0.168 0.000 0.914 232 R CA -0.143 56.056 56.100 0.164 0.000 1.060 232 R CB -0.211 30.144 30.300 0.092 0.000 1.015 232 R HN 0.340 nan 8.270 nan 0.000 0.498 233 N N 1.693 120.486 118.700 0.156 0.000 2.421 233 N HA -0.059 4.681 4.740 -0.000 0.000 0.260 233 N C 0.373 175.970 175.510 0.144 0.000 1.173 233 N CA 0.202 53.312 53.050 0.100 0.000 0.960 233 N CB 0.505 39.015 38.487 0.038 0.000 1.273 233 N HN 0.037 nan 8.380 nan 0.000 0.497 234 N N 1.696 120.470 118.700 0.123 0.000 2.205 234 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 234 N C 1.103 176.593 175.510 -0.033 0.000 1.015 234 N CA 1.228 54.346 53.050 0.113 0.000 0.862 234 N CB 0.236 38.751 38.487 0.046 0.000 0.986 234 N HN 0.368 nan 8.380 nan 0.000 0.429 235 S N -1.049 114.531 115.700 -0.200 0.000 2.399 235 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 235 S C 1.908 175.993 174.600 -0.858 0.000 1.022 235 S CA 0.892 58.732 58.200 -0.600 0.000 0.983 235 S CB -0.131 62.589 63.200 -0.800 0.000 0.803 235 S HN 0.186 nan 8.310 nan 0.000 0.480 236 V N -0.320 119.260 119.914 -0.556 0.000 2.488 236 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 236 V C 1.813 177.690 176.094 -0.362 0.000 1.046 236 V CA 1.151 63.138 62.300 -0.522 0.000 1.053 236 V CB -0.760 30.854 31.823 -0.349 0.000 0.679 236 V HN 0.570 nan 8.190 nan 0.000 0.458 237 W N 0.662 121.820 121.300 -0.236 0.000 2.363 237 W HA -0.153 4.507 4.660 -0.000 0.000 0.296 237 W C 2.508 178.982 176.519 -0.075 0.000 1.212 237 W CA 1.631 58.857 57.345 -0.199 0.000 1.260 237 W CB -0.505 28.866 29.460 -0.148 0.000 1.131 237 W HN 0.308 nan 8.180 nan 0.000 0.530 238 N N 0.309 119.067 118.700 0.097 0.000 2.120 238 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 238 N C 1.728 177.312 175.510 0.124 0.000 1.024 238 N CA 1.765 54.871 53.050 0.093 0.000 0.852 238 N CB -0.355 38.084 38.487 -0.080 0.000 1.003 238 N HN 0.038 nan 8.380 nan 0.000 0.424 239 Q N 0.642 120.391 119.800 -0.085 0.000 2.124 239 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 239 Q C 2.095 178.236 176.000 0.236 0.000 0.977 239 Q CA 1.315 57.158 55.803 0.066 0.000 0.850 239 Q CB -0.215 28.456 28.738 -0.111 0.000 0.901 239 Q HN 0.346 nan 8.270 nan 0.000 0.429 240 R N -1.269 119.293 120.500 0.103 0.000 2.083 240 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 240 R C 2.070 178.551 176.300 0.301 0.000 1.137 240 R CA 1.705 57.858 56.100 0.089 0.000 0.951 240 R CB -0.508 29.703 30.300 -0.149 0.000 0.851 240 R HN 0.446 nan 8.270 nan 0.000 0.434 241 Y N 0.049 120.595 120.300 0.410 0.000 2.181 241 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 241 Y C 1.918 178.050 175.900 0.387 0.000 1.146 241 Y CA 1.921 60.336 58.100 0.524 0.000 1.164 241 Y CB -0.376 38.367 38.460 0.472 0.000 0.982 241 Y HN 0.153 nan 8.280 nan 0.000 0.515 242 F N -0.275 119.900 119.950 0.375 0.000 2.095 242 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 242 F C 2.036 177.979 175.800 0.238 0.000 1.104 242 F CA 1.903 60.090 58.000 0.312 0.000 1.232 242 F CB -0.881 38.290 39.000 0.286 0.000 0.987 242 F HN -0.107 nan 8.300 nan 0.000 0.475 243 V N 1.042 121.058 119.914 0.171 0.000 2.261 243 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 243 V C 2.465 178.420 176.094 -0.232 0.000 1.047 243 V CA 2.308 64.639 62.300 0.051 0.000 1.015 243 V CB -0.677 31.259 31.823 0.189 0.000 0.642 243 V HN 0.386 nan 8.190 nan 0.000 0.446 244 I N 1.115 121.542 120.570 -0.239 0.000 2.179 244 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 244 I C 2.707 178.473 176.117 -0.585 0.000 1.088 244 I CA 1.812 62.829 61.300 -0.472 0.000 1.357 244 I CB -0.584 37.030 38.000 -0.643 0.000 1.051 244 I HN 0.475 nan 8.210 nan 0.000 0.409 245 S N 0.651 116.055 115.700 -0.493 0.000 2.399 245 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 245 S C 1.529 175.916 174.600 -0.355 0.000 1.022 245 S CA 1.718 59.714 58.200 -0.340 0.000 0.983 245 S CB -0.771 62.311 63.200 -0.196 0.000 0.803 245 S HN 0.487 nan 8.310 nan 0.000 0.480 246 N N 0.898 119.278 118.700 -0.534 0.000 2.373 246 N HA 0.111 4.851 4.740 -0.000 0.000 0.181 246 N C 1.489 176.438 175.510 -0.935 0.000 1.082 246 N CA 1.013 53.602 53.050 -0.769 0.000 0.885 246 N CB 0.323 38.095 38.487 -1.191 0.000 0.977 246 N HN 0.765 nan 8.380 nan 0.000 0.462 247 T N -3.329 110.780 114.554 -0.743 0.000 3.610 247 T HA 0.005 4.355 4.350 -0.000 0.000 0.209 247 T C 2.054 176.516 174.700 -0.397 0.000 0.889 247 T CA 0.902 62.637 62.100 -0.609 0.000 1.469 247 T CB -0.930 67.644 68.868 -0.490 0.000 1.557 247 T HN 0.053 nan 8.240 nan 0.000 0.431 248 T N -0.652 113.695 114.554 -0.346 0.000 2.985 248 T HA 0.444 4.793 4.350 -0.000 0.000 0.266 248 T C 1.463 176.000 174.700 -0.271 0.000 1.076 248 T CA 0.661 62.598 62.100 -0.271 0.000 1.135 248 T CB -1.160 67.558 68.868 -0.251 0.000 0.890 248 T HN 1.512 nan 8.240 nan 0.000 0.480 249 G N 0.465 109.050 108.800 -0.359 0.000 2.796 249 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.571 249 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.571 249 G C -0.237 174.446 174.900 -0.363 0.000 1.370 249 G CA -0.160 44.766 45.100 -0.290 0.000 0.856 249 G HN 0.360 nan 8.290 nan 0.000 0.538 250 Y N 0.268 120.496 120.300 -0.119 0.000 2.467 250 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 250 Y C 2.420 178.301 175.900 -0.032 0.000 1.155 250 Y CA 0.207 58.258 58.100 -0.081 0.000 1.249 250 Y CB 0.514 38.925 38.460 -0.083 0.000 1.146 250 Y HN 0.442 nan 8.280 nan 0.000 0.524 251 N N 0.172 118.921 118.700 0.083 0.000 2.396 251 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 251 N C 0.130 175.661 175.510 0.037 0.000 1.028 251 N CA 0.812 53.899 53.050 0.062 0.000 0.893 251 N CB -0.091 38.416 38.487 0.035 0.000 0.967 251 N HN 0.266 nan 8.380 nan 0.000 0.440 252 D N 1.327 121.729 120.400 0.002 0.000 2.363 252 D HA 0.025 4.665 4.640 -0.000 0.000 0.263 252 D C 0.981 177.292 176.300 0.018 0.000 1.258 252 D CA 0.012 54.006 54.000 -0.010 0.000 0.907 252 D CB 0.566 41.336 40.800 -0.050 0.000 1.107 252 D HN 0.077 nan 8.370 nan 0.000 0.495 253 R N 3.024 123.544 120.500 0.033 0.000 2.159 253 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 253 R C 1.859 178.184 176.300 0.042 0.000 1.131 253 R CA 1.347 57.479 56.100 0.054 0.000 0.982 253 R CB -0.102 30.231 30.300 0.054 0.000 0.868 253 R HN 0.475 nan 8.270 nan 0.000 0.453 254 A N 0.709 123.540 122.820 0.018 0.000 1.898 254 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 254 A C 2.360 179.946 177.584 0.004 0.000 1.181 254 A CA 1.105 53.148 52.037 0.010 0.000 0.620 254 A CB -0.356 18.641 19.000 -0.005 0.000 0.819 254 A HN 0.096 nan 8.150 nan 0.000 0.442 255 V N -0.282 119.622 119.914 -0.016 0.000 2.307 255 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 255 V C 2.487 178.592 176.094 0.018 0.000 1.045 255 V CA 1.911 64.185 62.300 -0.043 0.000 1.024 255 V CB -0.756 30.992 31.823 -0.126 0.000 0.651 255 V HN 0.581 nan 8.190 nan 0.000 0.449 256 L N 0.546 121.810 121.223 0.069 0.000 2.042 256 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 256 L C 2.445 179.370 176.870 0.092 0.000 1.076 256 L CA 2.424 57.344 54.840 0.134 0.000 0.749 256 L CB -0.679 41.465 42.059 0.142 0.000 0.893 256 L HN 0.435 nan 8.230 nan 0.000 0.432 257 E N -0.125 120.117 120.200 0.069 0.000 2.077 257 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 257 E C 2.444 179.082 176.600 0.063 0.000 0.989 257 E CA 1.560 57.995 56.400 0.058 0.000 0.800 257 E CB -0.359 29.372 29.700 0.050 0.000 0.746 257 E HN 0.439 nan 8.360 nan 0.000 0.452 258 R N 0.083 120.618 120.500 0.058 0.000 2.091 258 R HA -0.161 4.178 4.340 -0.000 0.000 0.238 258 R C 1.889 178.262 176.300 0.122 0.000 1.136 258 R CA 1.688 57.826 56.100 0.064 0.000 0.959 258 R CB -0.131 30.181 30.300 0.021 0.000 0.856 258 R HN 0.161 nan 8.270 nan 0.000 0.437 259 E N 0.088 120.375 120.200 0.145 0.000 2.072 259 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 259 E C 2.101 178.869 176.600 0.280 0.000 0.985 259 E CA 1.061 57.623 56.400 0.269 0.000 0.801 259 E CB -0.202 29.709 29.700 0.351 0.000 0.750 259 E HN 0.203 nan 8.360 nan 0.000 0.452 260 V N 1.830 121.828 119.914 0.140 0.000 2.358 260 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 260 V C 2.487 178.612 176.094 0.052 0.000 1.047 260 V CA 1.471 63.803 62.300 0.053 0.000 1.035 260 V CB -0.406 31.397 31.823 -0.033 0.000 0.658 260 V HN 0.196 nan 8.190 nan 0.000 0.452 261 Q N -0.844 118.998 119.800 0.071 0.000 2.050 261 Q HA -0.237 4.102 4.340 -0.000 0.000 0.202 261 Q C 2.151 178.197 176.000 0.077 0.000 0.980 261 Q CA 2.236 58.068 55.803 0.049 0.000 0.840 261 Q CB -0.611 28.161 28.738 0.057 0.000 0.898 261 Q HN 0.784 nan 8.270 nan 0.000 0.424 262 Y N 1.705 122.025 120.300 0.033 0.000 2.128 262 Y HA -0.262 4.287 4.550 -0.000 0.000 0.284 262 Y C 2.296 178.242 175.900 0.076 0.000 1.154 262 Y CA 2.244 60.373 58.100 0.048 0.000 1.149 262 Y CB -0.398 38.103 38.460 0.068 0.000 0.976 262 Y HN 0.090 nan 8.280 nan 0.000 0.505 263 T N 1.208 115.895 114.554 0.221 0.000 2.777 263 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 263 T C 2.024 176.618 174.700 -0.177 0.000 1.040 263 T CA 1.667 63.831 62.100 0.107 0.000 1.141 263 T CB -0.532 68.485 68.868 0.248 0.000 0.868 263 T HN 0.320 nan 8.240 nan 0.000 0.444 264 L N 0.717 121.831 121.223 -0.181 0.000 2.083 264 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 264 L C 2.824 179.541 176.870 -0.255 0.000 1.083 264 L CA 1.161 55.835 54.840 -0.277 0.000 0.752 264 L CB -0.412 41.522 42.059 -0.210 0.000 0.899 264 L HN 0.208 nan 8.230 nan 0.000 0.433 265 E N 0.174 120.252 120.200 -0.203 0.000 2.077 265 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 265 E C 2.189 178.652 176.600 -0.228 0.000 0.989 265 E CA 1.474 57.756 56.400 -0.196 0.000 0.800 265 E CB -0.031 29.560 29.700 -0.181 0.000 0.746 265 E HN 0.183 nan 8.360 nan 0.000 0.452 266 M N -0.070 119.358 119.600 -0.286 0.000 2.159 266 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 266 M C 2.401 178.574 176.300 -0.212 0.000 1.063 266 M CA 1.159 56.327 55.300 -0.221 0.000 1.110 266 M CB -0.810 31.715 32.600 -0.124 0.000 1.374 266 M HN 0.200 nan 8.290 nan 0.000 0.411 267 I N -0.011 120.357 120.570 -0.337 0.000 2.226 267 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 267 I C 2.273 178.244 176.117 -0.244 0.000 1.100 267 I CA 1.262 62.296 61.300 -0.443 0.000 1.374 267 I CB -0.344 37.147 38.000 -0.848 0.000 1.057 267 I HN 0.315 nan 8.210 nan 0.000 0.413 268 K N 0.131 120.401 120.400 -0.217 0.000 2.097 268 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 268 K C 1.980 178.558 176.600 -0.036 0.000 1.050 268 K CA 1.061 57.272 56.287 -0.128 0.000 0.938 268 K CB -0.087 32.330 32.500 -0.138 0.000 0.718 268 K HN 0.099 nan 8.250 nan 0.000 0.442 269 L N 0.121 121.308 121.223 -0.059 0.000 2.056 269 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 269 L C 0.704 177.585 176.870 0.018 0.000 1.078 269 L CA 1.465 56.292 54.840 -0.021 0.000 0.749 269 L CB 0.131 42.163 42.059 -0.046 0.000 0.901 269 L HN -0.132 nan 8.230 nan 0.000 0.433 270 V N -0.289 119.629 119.914 0.008 0.000 2.467 270 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 270 V C -1.744 174.390 176.094 0.066 0.000 0.963 270 V CA -0.784 61.551 62.300 0.058 0.000 0.856 270 V CB 1.025 32.876 31.823 0.047 0.000 1.087 270 V HN 0.077 nan 8.190 nan 0.000 0.467 271 P HA -0.136 nan 4.420 nan 0.000 0.218 271 P C 0.807 178.192 177.300 0.140 0.000 1.146 271 P CA 1.501 64.690 63.100 0.149 0.000 0.813 271 P CB 0.085 31.904 31.700 0.199 0.000 0.778 272 H N -3.145 116.085 119.070 0.268 0.000 2.517 272 H HA 0.151 4.707 4.556 -0.000 0.000 0.282 272 H C 0.393 175.725 175.328 0.006 0.000 1.023 272 H CA -0.322 55.888 56.048 0.269 0.000 1.169 272 H CB -0.654 29.279 29.762 0.284 0.000 1.454 272 H HN -0.007 nan 8.280 nan 0.000 0.556 273 N N 1.461 120.186 118.700 0.042 0.000 2.402 273 N HA -0.060 4.679 4.740 -0.000 0.000 0.252 273 N C 1.092 176.489 175.510 -0.189 0.000 1.118 273 N CA 0.108 53.125 53.050 -0.055 0.000 0.945 273 N CB 0.689 39.160 38.487 -0.026 0.000 1.147 273 N HN 0.372 nan 8.380 nan 0.000 0.495 274 E N 2.190 122.193 120.200 -0.329 0.000 2.153 274 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 274 E C 0.888 177.364 176.600 -0.206 0.000 0.988 274 E CA 0.864 57.037 56.400 -0.380 0.000 0.811 274 E CB 0.225 29.745 29.700 -0.300 0.000 0.746 274 E HN 0.653 nan 8.360 nan 0.000 0.466 275 S N 0.378 115.924 115.700 -0.258 0.000 2.359 275 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 275 S C 2.021 176.121 174.600 -0.833 0.000 1.035 275 S CA 1.139 59.071 58.200 -0.445 0.000 1.018 275 S CB -0.290 62.655 63.200 -0.425 0.000 0.876 275 S HN 0.498 nan 8.310 nan 0.000 0.448 276 A N 0.418 122.668 122.820 -0.950 0.000 1.902 276 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 276 A C 1.860 179.108 177.584 -0.559 0.000 1.181 276 A CA 1.366 52.748 52.037 -1.092 0.000 0.623 276 A CB -1.091 17.470 19.000 -0.732 0.000 0.818 276 A HN 0.679 nan 8.150 nan 0.000 0.443 277 W N 0.437 121.528 121.300 -0.349 0.000 2.358 277 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 277 W C 2.144 178.640 176.519 -0.039 0.000 1.208 277 W CA 1.165 58.419 57.345 -0.153 0.000 1.274 277 W CB -0.255 29.140 29.460 -0.110 0.000 1.138 277 W HN 0.334 nan 8.180 nan 0.000 0.515 278 N N -0.936 117.831 118.700 0.111 0.000 2.244 278 N HA -0.213 4.527 4.740 -0.000 0.000 0.183 278 N C 1.347 176.884 175.510 0.046 0.000 1.016 278 N CA 1.341 54.433 53.050 0.070 0.000 0.866 278 N CB -1.058 37.428 38.487 -0.002 0.000 0.980 278 N HN 0.244 nan 8.380 nan 0.000 0.430 279 Y N 1.141 121.337 120.300 -0.174 0.000 2.220 279 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 279 Y C 2.170 178.061 175.900 -0.015 0.000 1.129 279 Y CA 0.729 58.775 58.100 -0.089 0.000 1.161 279 Y CB -0.390 37.977 38.460 -0.156 0.000 0.997 279 Y HN -0.045 nan 8.280 nan 0.000 0.522 280 L N 1.189 122.415 121.223 0.004 0.000 2.012 280 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 280 L C 2.450 179.368 176.870 0.080 0.000 1.073 280 L CA 2.326 57.155 54.840 -0.019 0.000 0.748 280 L CB -0.921 41.092 42.059 -0.076 0.000 0.891 280 L HN 0.256 nan 8.230 nan 0.000 0.431 281 K N -1.076 119.476 120.400 0.254 0.000 2.057 281 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 281 K C 2.011 178.577 176.600 -0.057 0.000 1.050 281 K CA 1.236 57.600 56.287 0.128 0.000 0.935 281 K CB -0.604 31.911 32.500 0.026 0.000 0.715 281 K HN 0.465 nan 8.250 nan 0.000 0.439 282 G N 2.048 110.782 108.800 -0.109 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 1.467 176.212 174.900 -0.258 0.000 1.154 282 G CA 1.194 46.174 45.100 -0.199 0.000 0.767 282 G HN 0.557 nan 8.290 nan 0.000 0.552 283 I N -2.416 117.929 120.570 -0.376 0.000 3.428 283 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 283 I C 1.780 177.714 176.117 -0.305 0.000 1.287 283 I CA 0.650 61.657 61.300 -0.489 0.000 1.396 283 I CB 0.005 37.565 38.000 -0.734 0.000 1.062 283 I HN 0.095 nan 8.210 nan 0.000 0.471 284 L N 0.715 121.816 121.223 -0.203 0.000 2.749 284 L HA 0.116 4.456 4.340 -0.000 0.000 0.242 284 L C 2.620 179.503 176.870 0.022 0.000 1.103 284 L CA 0.214 54.973 54.840 -0.136 0.000 0.906 284 L CB -0.257 41.648 42.059 -0.256 0.000 1.228 284 L HN 0.278 nan 8.230 nan 0.000 0.517 285 Q N 0.429 120.211 119.800 -0.030 0.000 2.135 285 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 285 Q C 0.870 176.881 176.000 0.019 0.000 0.981 285 Q CA 1.915 57.710 55.803 -0.013 0.000 0.856 285 Q CB -0.268 28.437 28.738 -0.056 0.000 0.902 285 Q HN 0.375 nan 8.270 nan 0.000 0.425 286 D N 0.538 120.949 120.400 0.018 0.000 2.144 286 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 286 D C 2.006 178.340 176.300 0.056 0.000 0.978 286 D CA 0.787 54.806 54.000 0.032 0.000 0.833 286 D CB -0.055 40.763 40.800 0.030 0.000 0.961 286 D HN 0.220 nan 8.370 nan 0.000 0.470 287 R N 0.040 120.598 120.500 0.097 0.000 2.153 287 R HA 0.186 4.525 4.340 -0.000 0.000 0.218 287 R C 0.887 177.235 176.300 0.080 0.000 1.072 287 R CA 0.676 56.834 56.100 0.098 0.000 0.990 287 R CB -0.128 30.270 30.300 0.163 0.000 0.889 287 R HN 0.193 nan 8.270 nan 0.000 0.452 288 G N 0.282 109.158 108.800 0.126 0.000 3.363 288 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 288 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 288 G C 0.401 175.410 174.900 0.182 0.000 1.199 288 G CA -0.677 44.480 45.100 0.096 0.000 0.946 288 G HN 0.100 nan 8.290 nan 0.000 0.558 289 L N 1.558 122.871 121.223 0.150 0.000 2.187 289 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 289 L C 3.035 180.038 176.870 0.222 0.000 1.100 289 L CA 2.120 57.087 54.840 0.212 0.000 0.765 289 L CB -0.435 41.649 42.059 0.042 0.000 0.904 289 L HN 0.868 nan 8.230 nan 0.000 0.437 290 S N -1.158 114.607 115.700 0.107 0.000 2.515 290 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 290 S C 1.671 176.274 174.600 0.005 0.000 0.987 290 S CA 0.285 58.526 58.200 0.067 0.000 0.936 290 S CB -0.136 63.087 63.200 0.038 0.000 0.766 290 S HN 0.289 nan 8.310 nan 0.000 0.528 291 K N 0.754 121.101 120.400 -0.090 0.000 2.486 291 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 291 K C -0.614 175.651 176.600 -0.559 0.000 1.033 291 K CA 0.400 56.474 56.287 -0.355 0.000 1.004 291 K CB -0.364 31.813 32.500 -0.537 0.000 0.798 291 K HN 0.641 nan 8.250 nan 0.000 0.495 292 Y N 1.430 121.755 120.300 0.042 0.000 2.836 292 Y HA 0.183 4.733 4.550 -0.000 0.000 0.359 292 Y C -1.447 174.479 175.900 0.044 0.000 1.060 292 Y CA -2.241 55.885 58.100 0.043 0.000 1.161 292 Y CB 0.822 39.315 38.460 0.055 0.000 1.225 292 Y HN -0.043 nan 8.280 nan 0.000 0.621 293 P HA -0.204 nan 4.420 nan 0.000 0.216 293 P C 0.667 178.019 177.300 0.087 0.000 1.150 293 P CA 1.545 64.694 63.100 0.081 0.000 0.843 293 P CB 0.575 32.301 31.700 0.043 0.000 0.787 294 N N -0.233 118.521 118.700 0.091 0.000 2.244 294 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 294 N C 1.815 177.361 175.510 0.061 0.000 1.016 294 N CA 0.500 53.590 53.050 0.068 0.000 0.866 294 N CB -1.060 37.463 38.487 0.061 0.000 0.980 294 N HN 0.122 nan 8.380 nan 0.000 0.430 295 L N 0.974 122.252 121.223 0.091 0.000 2.046 295 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 295 L C 2.025 178.922 176.870 0.045 0.000 1.077 295 L CA 1.185 56.057 54.840 0.053 0.000 0.747 295 L CB -0.936 41.178 42.059 0.091 0.000 0.896 295 L HN 0.077 nan 8.230 nan 0.000 0.432 296 L N 0.092 121.363 121.223 0.080 0.000 2.012 296 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 296 L C 2.272 179.168 176.870 0.045 0.000 1.073 296 L CA 1.864 56.740 54.840 0.061 0.000 0.748 296 L CB -1.161 40.943 42.059 0.074 0.000 0.891 296 L HN 0.392 nan 8.230 nan 0.000 0.431 297 N N -0.423 118.305 118.700 0.046 0.000 2.084 297 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 297 N C 1.797 177.317 175.510 0.017 0.000 1.030 297 N CA 1.657 54.729 53.050 0.036 0.000 0.849 297 N CB -0.350 38.157 38.487 0.034 0.000 1.012 297 N HN 0.577 nan 8.380 nan 0.000 0.423 298 Q N 0.488 120.290 119.800 0.003 0.000 2.096 298 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 298 Q C 2.263 178.243 176.000 -0.032 0.000 0.982 298 Q CA 0.924 56.713 55.803 -0.024 0.000 0.850 298 Q CB -0.205 28.506 28.738 -0.046 0.000 0.901 298 Q HN 0.391 nan 8.270 nan 0.000 0.422 299 L N 0.019 121.227 121.223 -0.025 0.000 2.093 299 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 299 L C 2.246 179.127 176.870 0.018 0.000 1.085 299 L CA 0.366 55.203 54.840 -0.005 0.000 0.755 299 L CB -0.366 41.697 42.059 0.007 0.000 0.904 299 L HN 0.229 nan 8.230 nan 0.000 0.435 300 L N 0.001 121.238 121.223 0.023 0.000 2.046 300 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 300 L C 2.184 179.073 176.870 0.032 0.000 1.077 300 L CA 1.751 56.613 54.840 0.037 0.000 0.747 300 L CB -0.967 41.123 42.059 0.051 0.000 0.896 300 L HN 0.245 nan 8.230 nan 0.000 0.432 301 D N -1.047 119.365 120.400 0.020 0.000 2.117 301 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 301 D C 2.249 178.563 176.300 0.023 0.000 0.987 301 D CA 0.722 54.733 54.000 0.018 0.000 0.829 301 D CB -0.029 40.774 40.800 0.004 0.000 0.961 301 D HN 0.127 nan 8.370 nan 0.000 0.460 302 L N 0.876 122.100 121.223 0.002 0.000 2.291 302 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 302 L C 2.314 179.241 176.870 0.095 0.000 1.120 302 L CA 1.012 55.848 54.840 -0.007 0.000 0.799 302 L CB -1.023 40.968 42.059 -0.115 0.000 0.925 302 L HN 0.160 nan 8.230 nan 0.000 0.446 303 Q N 0.518 120.362 119.800 0.073 0.000 2.029 303 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 303 Q C -0.460 175.589 176.000 0.083 0.000 0.999 303 Q CA 2.757 58.605 55.803 0.074 0.000 0.857 303 Q CB -0.667 28.097 28.738 0.044 0.000 0.926 303 Q HN 0.311 nan 8.270 nan 0.000 0.415 304 P HA -0.169 nan 4.420 nan 0.000 0.216 304 P C 1.205 178.545 177.300 0.067 0.000 1.153 304 P CA 2.279 65.413 63.100 0.056 0.000 0.858 304 P CB -0.229 31.499 31.700 0.047 0.000 0.789 305 S N -2.388 113.387 115.700 0.126 0.000 2.528 305 S HA -0.027 4.443 4.470 -0.000 0.000 0.219 305 S C 0.694 175.286 174.600 -0.014 0.000 0.985 305 S CA 0.190 58.447 58.200 0.096 0.000 0.914 305 S CB -0.880 62.425 63.200 0.176 0.000 0.776 305 S HN 0.248 nan 8.310 nan 0.000 0.526 306 H N 0.243 119.335 119.070 0.037 0.000 2.907 306 H HA 0.439 4.995 4.556 -0.000 0.000 0.233 306 H C -0.473 174.866 175.328 0.020 0.000 1.285 306 H CA -0.759 55.316 56.048 0.045 0.000 0.981 306 H CB 0.129 29.928 29.762 0.061 0.000 2.255 306 H HN 0.146 nan 8.280 nan 0.000 0.601 307 S N 1.886 117.637 115.700 0.085 0.000 3.911 307 S HA 0.041 4.511 4.470 -0.000 0.000 0.188 307 S C 0.575 175.161 174.600 -0.024 0.000 1.147 307 S CA -0.138 58.071 58.200 0.016 0.000 0.961 307 S CB -0.781 62.416 63.200 -0.005 0.000 1.582 307 S HN 0.568 nan 8.310 nan 0.000 0.458 308 S N 2.530 118.196 115.700 -0.057 0.000 2.632 308 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 308 S C -1.467 172.947 174.600 -0.310 0.000 1.260 308 S CA -1.307 56.812 58.200 -0.134 0.000 1.010 308 S CB 0.954 64.026 63.200 -0.214 0.000 0.965 308 S HN 0.257 nan 8.310 nan 0.000 0.534 309 P HA -0.115 nan 4.420 nan 0.000 0.222 309 P C 0.738 177.686 177.300 -0.586 0.000 1.147 309 P CA 1.273 64.076 63.100 -0.495 0.000 0.790 309 P CB -0.222 31.181 31.700 -0.494 0.000 0.780 310 Y N -0.118 119.920 120.300 -0.437 0.000 2.200 310 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 310 Y C 2.633 177.895 175.900 -1.064 0.000 1.137 310 Y CA 0.233 57.844 58.100 -0.814 0.000 1.163 310 Y CB -1.256 36.349 38.460 -1.425 0.000 0.988 310 Y HN -0.115 nan 8.280 nan 0.000 0.518 311 L N 0.269 120.945 121.223 -0.911 0.000 2.027 311 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 311 L C 1.987 178.706 176.870 -0.252 0.000 1.074 311 L CA 1.542 56.014 54.840 -0.613 0.000 0.745 311 L CB -0.936 40.998 42.059 -0.207 0.000 0.898 311 L HN 0.145 nan 8.230 nan 0.000 0.433 312 I N 0.429 120.849 120.570 -0.249 0.000 2.208 312 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 312 I C 2.710 178.697 176.117 -0.217 0.000 1.097 312 I CA 1.472 62.646 61.300 -0.209 0.000 1.363 312 I CB -2.029 35.815 38.000 -0.259 0.000 1.051 312 I HN 0.369 nan 8.210 nan 0.000 0.413 313 A N 0.258 122.946 122.820 -0.221 0.000 1.902 313 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 313 A C 2.339 179.953 177.584 0.050 0.000 1.181 313 A CA 1.207 53.205 52.037 -0.065 0.000 0.623 313 A CB -1.085 18.005 19.000 0.149 0.000 0.818 313 A HN 0.353 nan 8.150 nan 0.000 0.443 314 F N 0.394 120.279 119.950 -0.109 0.000 2.171 314 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 314 F C 1.985 177.731 175.800 -0.090 0.000 1.090 314 F CA 1.527 59.505 58.000 -0.037 0.000 1.293 314 F CB -0.089 38.922 39.000 0.018 0.000 1.013 314 F HN 0.135 nan 8.300 nan 0.000 0.486 315 L N -0.972 120.287 121.223 0.059 0.000 2.046 315 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 315 L C 2.302 178.950 176.870 -0.370 0.000 1.077 315 L CA 0.896 55.607 54.840 -0.216 0.000 0.747 315 L CB -0.864 41.064 42.059 -0.218 0.000 0.896 315 L HN -0.017 nan 8.230 nan 0.000 0.432 316 V N -0.208 119.635 119.914 -0.119 0.000 2.343 316 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 316 V C 2.131 178.247 176.094 0.036 0.000 1.051 316 V CA 1.863 64.187 62.300 0.039 0.000 1.036 316 V CB -0.558 31.326 31.823 0.101 0.000 0.654 316 V HN 0.447 nan 8.190 nan 0.000 0.451 317 D N 0.112 120.498 120.400 -0.023 0.000 2.123 317 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 317 D C 2.076 178.311 176.300 -0.109 0.000 0.992 317 D CA 1.440 55.390 54.000 -0.084 0.000 0.833 317 D CB -0.195 40.442 40.800 -0.271 0.000 0.954 317 D HN 0.407 nan 8.370 nan 0.000 0.455 318 I N -0.009 120.463 120.570 -0.163 0.000 2.179 318 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 318 I C 2.300 178.404 176.117 -0.022 0.000 1.088 318 I CA 1.063 62.301 61.300 -0.102 0.000 1.357 318 I CB -0.369 37.556 38.000 -0.125 0.000 1.051 318 I HN 0.050 nan 8.210 nan 0.000 0.409 319 Y N 0.994 121.304 120.300 0.016 0.000 2.224 319 Y HA -0.262 4.288 4.550 -0.000 0.000 0.289 319 Y C 2.624 178.499 175.900 -0.042 0.000 1.146 319 Y CA 0.831 58.923 58.100 -0.014 0.000 1.182 319 Y CB -0.267 38.185 38.460 -0.014 0.000 0.983 319 Y HN 0.212 nan 8.280 nan 0.000 0.524 320 E N 0.201 120.480 120.200 0.131 0.000 2.058 320 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 320 E C 1.606 178.227 176.600 0.035 0.000 0.997 320 E CA 1.686 58.130 56.400 0.073 0.000 0.801 320 E CB -0.200 29.544 29.700 0.074 0.000 0.746 320 E HN 0.402 nan 8.360 nan 0.000 0.450 321 D N -0.053 120.367 120.400 0.034 0.000 2.144 321 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 321 D C 1.942 178.250 176.300 0.013 0.000 0.978 321 D CA 1.010 55.026 54.000 0.026 0.000 0.833 321 D CB 0.109 40.924 40.800 0.026 0.000 0.961 321 D HN 0.071 nan 8.370 nan 0.000 0.470 322 M N -0.444 119.172 119.600 0.026 0.000 2.080 322 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 322 M C 2.214 178.477 176.300 -0.062 0.000 1.068 322 M CA 1.140 56.449 55.300 0.015 0.000 1.109 322 M CB -0.313 32.335 32.600 0.079 0.000 1.342 322 M HN 0.114 nan 8.290 nan 0.000 0.405 323 L N -0.464 120.661 121.223 -0.162 0.000 2.131 323 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 323 L C 2.278 178.951 176.870 -0.328 0.000 1.092 323 L CA 0.895 55.474 54.840 -0.435 0.000 0.759 323 L CB -0.494 41.011 42.059 -0.924 0.000 0.903 323 L HN 0.249 nan 8.230 nan 0.000 0.435 324 E N 0.118 120.264 120.200 -0.090 0.000 2.285 324 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 324 E C 0.890 177.519 176.600 0.048 0.000 0.997 324 E CA 0.594 57.049 56.400 0.092 0.000 0.845 324 E CB 0.164 29.919 29.700 0.092 0.000 0.782 324 E HN 0.320 nan 8.360 nan 0.000 0.491 325 N N 1.183 119.887 118.700 0.006 0.000 2.458 325 N HA 0.010 4.750 4.740 -0.000 0.000 0.274 325 N C -0.812 174.696 175.510 -0.003 0.000 1.242 325 N CA 0.012 53.065 53.050 0.005 0.000 0.904 325 N CB 0.874 39.361 38.487 0.000 0.000 1.206 325 N HN -0.012 nan 8.380 nan 0.000 0.510 326 Q N -0.482 119.317 119.800 -0.001 0.000 2.439 326 Q HA -0.176 4.164 4.340 -0.000 0.000 0.325 326 Q C 0.508 176.500 176.000 -0.013 0.000 1.372 326 Q CA 0.489 56.290 55.803 -0.003 0.000 0.909 326 Q CB -2.895 25.846 28.738 0.006 0.000 1.167 326 Q HN 0.662 nan 8.270 nan 0.000 0.418 327 C N -2.072 117.212 119.300 -0.027 0.000 2.649 327 C HA 0.591 5.051 4.460 -0.000 0.000 0.377 327 C C 0.911 175.888 174.990 -0.021 0.000 1.321 327 C CA -1.028 57.977 59.018 -0.020 0.000 2.368 327 C CB 0.838 28.566 27.740 -0.019 0.000 2.597 327 C HN 0.482 nan 8.230 nan 0.000 0.678 328 D N 1.079 121.470 120.400 -0.014 0.000 2.313 328 D HA 0.197 4.836 4.640 -0.000 0.000 0.247 328 D C 0.213 176.499 176.300 -0.023 0.000 1.094 328 D CA 0.486 54.477 54.000 -0.015 0.000 0.925 328 D CB 0.326 41.121 40.800 -0.009 0.000 1.188 328 D HN 0.743 nan 8.370 nan 0.000 0.430 329 N N 1.804 120.487 118.700 -0.027 0.000 2.816 329 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 329 N C 0.713 176.189 175.510 -0.057 0.000 1.100 329 N CA 0.358 53.385 53.050 -0.038 0.000 0.687 329 N CB -0.688 37.776 38.487 -0.038 0.000 1.003 329 N HN 0.413 nan 8.380 nan 0.000 0.554 330 K N 1.292 121.662 120.400 -0.051 0.000 2.015 330 K HA -0.136 4.184 4.320 -0.000 0.000 0.216 330 K C 1.718 178.275 176.600 -0.072 0.000 1.052 330 K CA 1.617 57.865 56.287 -0.065 0.000 0.937 330 K CB -0.017 32.460 32.500 -0.038 0.000 0.719 330 K HN 0.256 nan 8.250 nan 0.000 0.446 331 E N 0.317 120.486 120.200 -0.052 0.000 2.118 331 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 331 E C 1.877 178.431 176.600 -0.078 0.000 0.992 331 E CA 1.485 57.854 56.400 -0.052 0.000 0.804 331 E CB -0.416 29.262 29.700 -0.037 0.000 0.741 331 E HN 0.446 nan 8.360 nan 0.000 0.458 332 D N 0.180 120.528 120.400 -0.087 0.000 2.097 332 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 332 D C 1.883 178.070 176.300 -0.189 0.000 0.984 332 D CA 0.756 54.689 54.000 -0.111 0.000 0.826 332 D CB 0.046 40.792 40.800 -0.090 0.000 0.973 332 D HN -0.011 nan 8.370 nan 0.000 0.460 333 I N 0.500 120.939 120.570 -0.218 0.000 2.226 333 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 333 I C 2.363 178.272 176.117 -0.346 0.000 1.100 333 I CA 0.631 61.708 61.300 -0.372 0.000 1.374 333 I CB -1.113 36.738 38.000 -0.248 0.000 1.057 333 I HN 0.235 nan 8.210 nan 0.000 0.413 334 L N 1.553 122.660 121.223 -0.193 0.000 2.046 334 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 334 L C 2.157 178.956 176.870 -0.117 0.000 1.077 334 L CA 1.874 56.642 54.840 -0.121 0.000 0.747 334 L CB -0.938 41.086 42.059 -0.057 0.000 0.896 334 L HN 0.196 nan 8.230 nan 0.000 0.432 335 N N 0.057 118.684 118.700 -0.122 0.000 2.120 335 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 335 N C 1.803 177.238 175.510 -0.124 0.000 1.024 335 N CA 1.515 54.505 53.050 -0.100 0.000 0.852 335 N CB -0.197 38.238 38.487 -0.086 0.000 1.003 335 N HN 0.450 nan 8.380 nan 0.000 0.424 336 K N 0.743 121.015 120.400 -0.213 0.000 2.057 336 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 336 K C 2.101 178.611 176.600 -0.150 0.000 1.049 336 K CA 1.210 57.354 56.287 -0.238 0.000 0.931 336 K CB -0.112 32.099 32.500 -0.481 0.000 0.714 336 K HN 0.121 nan 8.250 nan 0.000 0.440 337 A N 1.351 124.064 122.820 -0.180 0.000 1.877 337 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 337 A C 2.113 179.709 177.584 0.019 0.000 1.186 337 A CA 1.248 53.310 52.037 0.043 0.000 0.620 337 A CB -0.648 18.389 19.000 0.062 0.000 0.822 337 A HN 0.155 nan 8.150 nan 0.000 0.443 338 L N -0.758 120.453 121.223 -0.020 0.000 2.083 338 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 338 L C 2.588 179.443 176.870 -0.025 0.000 1.083 338 L CA 1.571 56.402 54.840 -0.015 0.000 0.752 338 L CB -0.623 41.422 42.059 -0.023 0.000 0.899 338 L HN 0.484 nan 8.230 nan 0.000 0.433 339 E N 0.213 120.391 120.200 -0.036 0.000 2.051 339 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 339 E C 2.351 178.919 176.600 -0.054 0.000 0.991 339 E CA 1.091 57.467 56.400 -0.040 0.000 0.799 339 E CB -0.116 29.561 29.700 -0.040 0.000 0.748 339 E HN 0.449 nan 8.360 nan 0.000 0.449 340 L N 0.375 121.569 121.223 -0.049 0.000 2.046 340 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 340 L C 2.647 179.395 176.870 -0.204 0.000 1.077 340 L CA 0.730 55.507 54.840 -0.106 0.000 0.747 340 L CB -0.509 41.517 42.059 -0.055 0.000 0.896 340 L HN 0.332 nan 8.230 nan 0.000 0.432 341 C N -0.400 118.823 119.300 -0.129 0.000 2.413 341 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 341 C C 2.808 177.752 174.990 -0.076 0.000 1.248 341 C CA 0.554 59.515 59.018 -0.095 0.000 1.742 341 C CB -0.672 27.113 27.740 0.075 0.000 2.017 341 C HN 0.489 nan 8.230 nan 0.000 0.481 342 E N 0.753 120.921 120.200 -0.053 0.000 2.051 342 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 342 E C 2.002 178.562 176.600 -0.068 0.000 0.991 342 E CA 1.168 57.548 56.400 -0.034 0.000 0.799 342 E CB -0.354 29.329 29.700 -0.028 0.000 0.748 342 E HN 0.626 nan 8.360 nan 0.000 0.449 343 I N 0.580 121.085 120.570 -0.109 0.000 2.226 343 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 343 I C 2.458 178.470 176.117 -0.175 0.000 1.100 343 I CA 0.781 62.007 61.300 -0.123 0.000 1.374 343 I CB -0.211 37.713 38.000 -0.127 0.000 1.057 343 I HN 0.080 nan 8.210 nan 0.000 0.413 344 L N 0.316 121.352 121.223 -0.311 0.000 2.056 344 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 344 L C 2.810 179.569 176.870 -0.186 0.000 1.078 344 L CA 1.382 55.945 54.840 -0.462 0.000 0.749 344 L CB -0.651 40.668 42.059 -1.234 0.000 0.901 344 L HN 0.217 nan 8.230 nan 0.000 0.433 345 A N -0.139 122.651 122.820 -0.050 0.000 1.930 345 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 345 A C 2.300 179.922 177.584 0.064 0.000 1.175 345 A CA 2.041 54.154 52.037 0.126 0.000 0.627 345 A CB -0.285 18.809 19.000 0.156 0.000 0.815 345 A HN 0.259 nan 8.150 nan 0.000 0.443 346 K N -1.123 119.284 120.400 0.011 0.000 2.284 346 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 346 K C 1.763 178.358 176.600 -0.009 0.000 1.048 346 K CA 1.436 57.726 56.287 0.005 0.000 0.987 346 K CB 0.124 32.621 32.500 -0.005 0.000 0.800 346 K HN 0.539 nan 8.250 nan 0.000 0.486 347 E N -1.145 119.036 120.200 -0.032 0.000 2.905 347 E HA 0.045 4.395 4.350 -0.000 0.000 0.197 347 E C 1.035 177.605 176.600 -0.050 0.000 1.016 347 E CA -0.039 56.339 56.400 -0.037 0.000 1.307 347 E CB 0.381 30.055 29.700 -0.045 0.000 1.255 347 E HN -0.065 nan 8.360 nan 0.000 0.527 348 K N 0.575 120.924 120.400 -0.086 0.000 2.305 348 K HA -0.001 4.318 4.320 -0.000 0.000 0.199 348 K C 0.081 176.620 176.600 -0.101 0.000 1.047 348 K CA 0.837 57.058 56.287 -0.110 0.000 0.976 348 K CB 0.258 32.658 32.500 -0.165 0.000 0.765 348 K HN 0.037 nan 8.250 nan 0.000 0.474 349 D N -0.031 120.334 120.400 -0.058 0.000 3.256 349 D HA -0.000 4.640 4.640 -0.000 0.000 0.332 349 D C 0.718 177.103 176.300 0.142 0.000 1.327 349 D CA 0.068 54.092 54.000 0.040 0.000 0.735 349 D CB 0.218 41.071 40.800 0.089 0.000 1.280 349 D HN 0.038 nan 8.370 nan 0.000 0.572 350 T N -1.742 112.860 114.554 0.080 0.000 2.849 350 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 350 T C 1.960 176.723 174.700 0.104 0.000 1.066 350 T CA 0.575 62.731 62.100 0.094 0.000 1.130 350 T CB -0.171 68.726 68.868 0.049 0.000 0.864 350 T HN 0.255 nan 8.240 nan 0.000 0.481 351 I N 0.991 121.614 120.570 0.089 0.000 2.567 351 I HA 0.052 4.222 4.170 -0.000 0.000 0.257 351 I C 2.072 178.239 176.117 0.084 0.000 1.184 351 I CA 1.059 62.400 61.300 0.069 0.000 1.451 351 I CB -0.184 37.844 38.000 0.048 0.000 1.089 351 I HN 0.107 nan 8.210 nan 0.000 0.441 352 R N -0.119 120.473 120.500 0.153 0.000 2.609 352 R HA 0.084 4.424 4.340 -0.000 0.000 0.326 352 R C 1.781 178.224 176.300 0.239 0.000 1.090 352 R CA 0.019 56.206 56.100 0.144 0.000 1.072 352 R CB 0.091 30.457 30.300 0.109 0.000 1.330 352 R HN 0.385 nan 8.270 nan 0.000 0.572 353 K N 0.225 120.758 120.400 0.222 0.000 2.103 353 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 353 K C 1.194 177.894 176.600 0.168 0.000 1.048 353 K CA 1.298 57.720 56.287 0.225 0.000 0.930 353 K CB 0.098 32.683 32.500 0.142 0.000 0.716 353 K HN -0.040 nan 8.250 nan 0.000 0.444 354 E N 0.326 120.591 120.200 0.109 0.000 2.110 354 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 354 E C 1.921 178.572 176.600 0.085 0.000 0.988 354 E CA 1.179 57.627 56.400 0.081 0.000 0.804 354 E CB -0.398 29.330 29.700 0.046 0.000 0.745 354 E HN 0.543 nan 8.360 nan 0.000 0.458 355 Y N -0.397 119.844 120.300 -0.100 0.000 2.163 355 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 355 Y C 2.043 177.830 175.900 -0.188 0.000 1.136 355 Y CA 1.643 59.616 58.100 -0.212 0.000 1.147 355 Y CB -0.643 37.550 38.460 -0.446 0.000 0.987 355 Y HN 0.005 nan 8.280 nan 0.000 0.509 356 W N 0.383 121.697 121.300 0.024 0.000 2.363 356 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 356 W C 2.590 179.053 176.519 -0.094 0.000 1.212 356 W CA 1.168 58.462 57.345 -0.085 0.000 1.260 356 W CB -0.249 29.224 29.460 0.021 0.000 1.131 356 W HN -0.119 nan 8.180 nan 0.000 0.530 357 R N -0.852 119.741 120.500 0.155 0.000 2.092 357 R HA -0.194 4.145 4.340 -0.000 0.000 0.231 357 R C 2.124 178.442 176.300 0.029 0.000 1.119 357 R CA 1.726 57.879 56.100 0.089 0.000 0.970 357 R CB -0.797 29.555 30.300 0.088 0.000 0.864 357 R HN 0.294 nan 8.270 nan 0.000 0.440 358 Y N 0.875 121.109 120.300 -0.111 0.000 2.200 358 Y HA -0.182 4.367 4.550 -0.000 0.000 0.290 358 Y C 1.770 177.565 175.900 -0.175 0.000 1.137 358 Y CA 1.261 59.275 58.100 -0.142 0.000 1.163 358 Y CB -0.063 38.294 38.460 -0.172 0.000 0.988 358 Y HN -0.091 nan 8.280 nan 0.000 0.518 359 I N 0.760 121.075 120.570 -0.425 0.000 2.208 359 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 359 I C 2.664 178.645 176.117 -0.227 0.000 1.097 359 I CA 1.609 62.662 61.300 -0.411 0.000 1.363 359 I CB -2.025 35.814 38.000 -0.270 0.000 1.051 359 I HN 0.453 nan 8.210 nan 0.000 0.413 360 G N 0.823 109.560 108.800 -0.105 0.000 2.421 360 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 360 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 360 G C 1.884 176.723 174.900 -0.103 0.000 1.171 360 G CA 0.354 45.421 45.100 -0.055 0.000 0.775 360 G HN 0.327 nan 8.290 nan 0.000 0.543 361 R N 0.424 120.836 120.500 -0.147 0.000 2.092 361 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 361 R C 2.986 179.160 176.300 -0.210 0.000 1.119 361 R CA 1.302 57.314 56.100 -0.146 0.000 0.970 361 R CB -0.326 29.906 30.300 -0.114 0.000 0.864 361 R HN 0.314 nan 8.270 nan 0.000 0.440 362 S N 1.467 116.946 115.700 -0.368 0.000 2.356 362 S HA -0.095 4.374 4.470 -0.000 0.000 0.223 362 S C 2.029 176.511 174.600 -0.197 0.000 1.032 362 S CA 1.047 59.034 58.200 -0.354 0.000 1.005 362 S CB -0.246 62.640 63.200 -0.522 0.000 0.867 362 S HN 0.194 nan 8.310 nan 0.000 0.449 363 L N 1.309 122.457 121.223 -0.124 0.000 2.043 363 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 363 L C 2.750 179.623 176.870 0.005 0.000 1.075 363 L CA 1.433 56.287 54.840 0.023 0.000 0.752 363 L CB -0.563 41.527 42.059 0.052 0.000 0.891 363 L HN 0.383 nan 8.230 nan 0.000 0.432 364 Q N -0.721 119.051 119.800 -0.046 0.000 2.172 364 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 364 Q C 2.411 178.364 176.000 -0.077 0.000 0.964 364 Q CA 1.646 57.423 55.803 -0.043 0.000 0.855 364 Q CB -0.066 28.646 28.738 -0.042 0.000 0.918 364 Q HN 0.618 nan 8.270 nan 0.000 0.444 365 S N 0.464 116.096 115.700 -0.113 0.000 2.428 365 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 365 S C 1.605 176.102 174.600 -0.171 0.000 1.014 365 S CA 0.734 58.863 58.200 -0.118 0.000 0.957 365 S CB 0.042 63.175 63.200 -0.113 0.000 0.784 365 S HN 0.228 nan 8.310 nan 0.000 0.499 366 K N -0.114 120.115 120.400 -0.285 0.000 2.308 366 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 366 K C 0.457 176.658 176.600 -0.665 0.000 1.049 366 K CA 0.723 56.692 56.287 -0.530 0.000 0.991 366 K CB 0.097 32.115 32.500 -0.804 0.000 0.836 366 K HN 0.587 nan 8.250 nan 0.000 0.500 367 H N -1.291 117.759 119.070 -0.033 0.000 2.885 367 H HA 0.258 4.814 4.556 -0.000 0.000 0.254 367 H C 0.965 176.275 175.328 -0.030 0.000 1.185 367 H CA -0.249 55.782 56.048 -0.028 0.000 1.029 367 H CB 1.012 30.758 29.762 -0.027 0.000 1.743 367 H HN -0.062 nan 8.280 nan 0.000 0.632 368 S N 0.274 115.992 115.700 0.031 0.000 2.383 368 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 368 S C 0.789 175.396 174.600 0.012 0.000 1.026 368 S CA 1.077 59.287 58.200 0.016 0.000 0.981 368 S CB 0.015 63.210 63.200 -0.007 0.000 0.818 368 S HN 0.625 nan 8.310 nan 0.000 0.472 369 T N 0.000 114.558 114.554 0.007 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.103 62.100 0.005 0.000 1.349 369 T CB 0.000 68.877 68.868 0.015 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658