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 1ewy_1_B DATA FIRST_RESID 1 DATA SEQUENCE TQAKAKHADV PVNLYRPNAP FIGKVISNEP LVKEGGIGIV QHIKFDLTGG DATA SEQUENCE NLKYIEGQSI GIIPPGVDKN GKPEKLRLYS IASTRHGDDV DDKTISLCVR DATA SEQUENCE QLEYKHPESG ETVYGVCSTY LTHIEPGSEV KITGPVGKEM LLPDDPEANV DATA SEQUENCE IMLATGTGIA PMRTYLWRMF KDAERAANPE YQFKGFSWLV FGVPTTPNIL DATA SEQUENCE YKEELEEIQQ KYPDNFRLTY AISREQKNPQ GGRMYIQDRV AEHADELWQL DATA SEQUENCE IKNQKTHTYI CGLRGMEEGI DAALSAAAAK EGVTWSDYQK DLKKAGRWHV DATA SEQUENCE ETY 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 Q N 1.540 121.361 119.800 0.034 0.000 2.077 2 Q HA -0.026 4.312 4.340 -0.002 0.000 0.206 2 Q C 2.132 178.116 176.000 -0.026 0.000 0.989 2 Q CA 2.026 57.841 55.803 0.020 0.000 0.853 2 Q CB -0.629 28.160 28.738 0.085 0.000 0.907 2 Q HN 0.598 nan 8.270 nan 0.000 0.418 3 A N 1.159 123.973 122.820 -0.010 0.000 2.248 3 A HA 0.101 4.419 4.320 -0.002 0.000 0.210 3 A C 1.185 178.747 177.584 -0.035 0.000 1.174 3 A CA 0.953 52.980 52.037 -0.017 0.000 0.750 3 A CB -0.950 18.046 19.000 -0.006 0.000 0.780 3 A HN 0.504 nan 8.150 nan 0.000 0.478 4 K N 0.284 120.651 120.400 -0.055 0.000 2.368 4 K HA 0.610 4.928 4.320 -0.002 0.000 0.282 4 K C 0.058 176.609 176.600 -0.082 0.000 1.035 4 K CA 0.208 56.453 56.287 -0.069 0.000 0.973 4 K CB -0.314 32.136 32.500 -0.083 0.000 0.957 4 K HN 2.030 nan 8.250 nan 0.000 0.474 5 A N 2.109 124.891 122.820 -0.063 0.000 0.770 5 A HA 0.445 4.764 4.320 -0.002 0.000 0.239 5 A C -0.474 177.097 177.584 -0.021 0.000 0.332 5 A CA -0.156 51.851 52.037 -0.051 0.000 0.413 5 A CB -0.749 18.213 19.000 -0.063 0.000 1.063 5 A HN 0.803 nan 8.150 nan 0.000 0.350 6 K N 1.486 121.888 120.400 0.002 0.000 2.173 6 K HA 0.341 4.659 4.320 -0.002 0.000 0.323 6 K C -0.928 175.753 176.600 0.135 0.000 1.727 6 K CA 0.513 56.825 56.287 0.041 0.000 0.943 6 K CB 0.181 32.695 32.500 0.023 0.000 1.403 6 K HN 2.208 nan 8.250 nan 0.000 0.432 7 H N 0.142 119.201 119.070 -0.018 0.000 4.633 7 H HA 0.126 4.680 4.556 -0.002 0.000 0.622 7 H C -0.276 175.043 175.328 -0.015 0.000 1.798 7 H CA 0.627 56.666 56.048 -0.014 0.000 1.813 7 H CB -0.493 29.262 29.762 -0.012 0.000 3.647 7 H HN 0.828 nan 8.280 nan 0.000 0.577 8 A N 3.379 126.379 122.820 0.299 0.000 3.255 8 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 8 A C 1.509 179.141 177.584 0.080 0.000 0.729 8 A CA 2.009 54.192 52.037 0.244 0.000 1.744 8 A CB -2.131 17.060 19.000 0.319 0.000 1.006 8 A HN 2.107 nan 8.150 nan 0.000 0.662 9 D N -2.462 117.975 120.400 0.062 0.000 2.332 9 D HA -0.170 4.469 4.640 -0.002 0.000 0.166 9 D C 0.144 176.450 176.300 0.010 0.000 1.574 9 D CA 2.261 56.273 54.000 0.020 0.000 1.598 9 D CB -1.830 38.972 40.800 0.003 0.000 1.354 9 D HN 1.578 nan 8.370 nan 0.000 0.481 10 V N 1.725 121.650 119.914 0.019 0.000 3.036 10 V HA 0.492 4.611 4.120 -0.002 0.000 0.308 10 V C -1.770 174.324 176.094 0.000 0.000 1.070 10 V CA -0.629 61.674 62.300 0.005 0.000 1.056 10 V CB 1.131 32.960 31.823 0.011 0.000 1.084 10 V HN 0.146 nan 8.190 nan 0.000 0.471 11 P HA 0.214 nan 4.420 nan 0.000 0.276 11 P C -0.882 176.412 177.300 -0.011 0.000 1.253 11 P CA 0.107 63.199 63.100 -0.014 0.000 0.766 11 P CB 0.855 32.562 31.700 0.012 0.000 0.845 12 V N 0.298 120.191 119.914 -0.035 0.000 2.357 12 V HA 0.384 4.503 4.120 -0.002 0.000 0.281 12 V C 0.138 176.200 176.094 -0.054 0.000 1.015 12 V CA -0.981 61.298 62.300 -0.036 0.000 0.827 12 V CB 0.183 31.979 31.823 -0.045 0.000 1.018 12 V HN 0.710 nan 8.190 nan 0.000 0.432 13 N N 2.756 121.434 118.700 -0.037 0.000 2.705 13 N HA -0.220 4.519 4.740 -0.002 0.000 0.255 13 N C 0.784 176.243 175.510 -0.086 0.000 1.008 13 N CA 0.695 53.725 53.050 -0.034 0.000 0.742 13 N CB -0.721 37.750 38.487 -0.026 0.000 0.906 13 N HN 0.709 nan 8.380 nan 0.000 0.541 14 L N -0.895 120.236 121.223 -0.153 0.000 2.197 14 L HA -0.163 4.176 4.340 -0.002 0.000 0.215 14 L C 0.100 176.609 176.870 -0.602 0.000 1.095 14 L CA 1.715 56.313 54.840 -0.404 0.000 0.764 14 L CB -0.090 41.661 42.059 -0.514 0.000 0.897 14 L HN 0.362 nan 8.230 nan 0.000 0.436 15 Y N -1.229 119.074 120.300 0.005 0.000 2.373 15 Y HA 0.391 4.940 4.550 -0.002 0.000 0.327 15 Y C 0.280 176.192 175.900 0.020 0.000 1.036 15 Y CA -1.298 56.819 58.100 0.029 0.000 1.265 15 Y CB 0.701 39.206 38.460 0.075 0.000 1.108 15 Y HN -0.172 nan 8.280 nan 0.000 0.471 16 R N 4.289 124.868 120.500 0.132 0.000 2.811 16 R HA 0.041 4.380 4.340 -0.002 0.000 0.265 16 R C -1.413 174.937 176.300 0.083 0.000 1.026 16 R CA -0.750 55.396 56.100 0.078 0.000 1.142 16 R CB 0.343 30.672 30.300 0.047 0.000 1.027 16 R HN 0.321 nan 8.270 nan 0.000 0.465 17 P HA -0.123 nan 4.420 nan 0.000 0.229 17 P C -0.134 177.179 177.300 0.022 0.000 1.160 17 P CA 1.108 64.226 63.100 0.030 0.000 0.777 17 P CB 0.089 31.797 31.700 0.012 0.000 0.814 18 N N 1.383 120.098 118.700 0.026 0.000 2.300 18 N HA -0.042 4.696 4.740 -0.002 0.000 0.179 18 N C 0.803 176.330 175.510 0.029 0.000 1.016 18 N CA 1.021 54.083 53.050 0.020 0.000 0.876 18 N CB -0.906 37.592 38.487 0.017 0.000 0.979 18 N HN 0.022 nan 8.380 nan 0.000 0.432 19 A N 0.315 123.168 122.820 0.055 0.000 3.355 19 A HA 0.514 4.833 4.320 -0.002 0.000 0.290 19 A C -2.409 175.251 177.584 0.127 0.000 0.973 19 A CA -1.237 50.845 52.037 0.075 0.000 0.933 19 A CB 0.641 19.695 19.000 0.089 0.000 1.138 19 A HN 0.070 nan 8.150 nan 0.000 0.490 20 P HA 0.112 nan 4.420 nan 0.000 0.317 20 P C -0.164 177.108 177.300 -0.046 0.000 1.427 20 P CA 0.418 63.575 63.100 0.094 0.000 0.820 20 P CB 0.234 31.940 31.700 0.010 0.000 1.894 21 F N -0.833 118.884 119.950 -0.388 0.000 2.617 21 F HA 0.398 4.923 4.527 -0.002 0.000 0.325 21 F C -1.172 174.426 175.800 -0.337 0.000 1.179 21 F CA -1.365 56.239 58.000 -0.659 0.000 0.965 21 F CB 0.579 38.800 39.000 -1.299 0.000 1.232 21 F HN -0.087 nan 8.300 nan 0.000 0.461 22 I N 5.401 125.473 120.570 -0.829 0.000 2.471 22 I HA 0.292 4.460 4.170 -0.002 0.000 0.294 22 I C 0.886 176.318 176.117 -1.142 0.000 1.123 22 I CA 0.003 60.863 61.300 -0.733 0.000 1.336 22 I CB -0.643 37.140 38.000 -0.362 0.000 1.430 22 I HN 0.747 nan 8.210 nan 0.000 0.533 23 G N 6.875 115.081 108.800 -0.991 0.000 2.441 23 G HA2 0.707 4.666 3.960 -0.002 0.000 0.334 23 G HA3 0.707 4.666 3.960 -0.002 0.000 0.334 23 G C -0.538 174.277 174.900 -0.140 0.000 1.161 23 G CA -0.784 43.952 45.100 -0.606 0.000 0.935 23 G HN 0.624 nan 8.290 nan 0.000 0.488 24 K N 0.078 120.492 120.400 0.023 0.000 2.316 24 K HA 0.623 4.942 4.320 -0.002 0.000 0.251 24 K C -1.018 175.628 176.600 0.076 0.000 0.934 24 K CA -0.885 55.432 56.287 0.050 0.000 0.802 24 K CB 2.698 35.200 32.500 0.003 0.000 1.171 24 K HN 0.185 nan 8.250 nan 0.000 0.426 25 V N 4.053 123.960 119.914 -0.012 0.000 2.555 25 V HA 0.092 4.211 4.120 -0.002 0.000 0.286 25 V C 0.967 176.945 176.094 -0.193 0.000 1.044 25 V CA 0.025 62.185 62.300 -0.234 0.000 1.026 25 V CB 0.663 32.314 31.823 -0.286 0.000 0.981 25 V HN 0.795 nan 8.190 nan 0.000 0.480 26 I N 2.667 123.088 120.570 -0.247 0.000 3.616 26 I HA 0.133 4.301 4.170 -0.002 0.000 0.296 26 I C 0.850 176.873 176.117 -0.156 0.000 1.226 26 I CA 0.618 61.829 61.300 -0.148 0.000 1.394 26 I CB 0.844 38.786 38.000 -0.097 0.000 1.171 26 I HN 0.689 nan 8.210 nan 0.000 0.442 27 S N 0.088 115.650 115.700 -0.231 0.000 2.546 27 S HA 0.504 4.973 4.470 -0.002 0.000 0.274 27 S C -0.903 173.566 174.600 -0.220 0.000 1.121 27 S CA -0.550 57.544 58.200 -0.177 0.000 0.887 27 S CB 1.905 65.026 63.200 -0.131 0.000 1.094 27 S HN 0.151 nan 8.310 nan 0.000 0.474 28 N N 1.709 120.325 118.700 -0.140 0.000 2.722 28 N HA 0.252 4.991 4.740 -0.002 0.000 0.242 28 N C -1.831 173.645 175.510 -0.058 0.000 1.398 28 N CA -0.319 52.657 53.050 -0.123 0.000 0.755 28 N CB 0.991 39.398 38.487 -0.132 0.000 1.268 28 N HN 0.769 nan 8.380 nan 0.000 0.522 29 E N 0.888 121.075 120.200 -0.023 0.000 2.151 29 E HA 0.477 4.825 4.350 -0.002 0.000 0.275 29 E C -2.628 173.980 176.600 0.014 0.000 0.936 29 E CA -2.225 54.179 56.400 0.007 0.000 0.777 29 E CB 1.459 31.180 29.700 0.036 0.000 1.108 29 E HN 0.189 nan 8.360 nan 0.000 0.401 30 P HA -0.051 nan 4.420 nan 0.000 0.264 30 P C -0.166 177.120 177.300 -0.023 0.000 1.193 30 P CA 0.298 63.396 63.100 -0.003 0.000 0.763 30 P CB 0.610 32.310 31.700 -0.000 0.000 0.810 31 L N 2.329 123.520 121.223 -0.054 0.000 2.316 31 L HA 0.082 4.420 4.340 -0.002 0.000 0.207 31 L C 0.604 177.412 176.870 -0.104 0.000 1.070 31 L CA 0.254 55.016 54.840 -0.130 0.000 0.820 31 L CB -0.102 41.802 42.059 -0.258 0.000 0.992 31 L HN 0.112 nan 8.230 nan 0.000 0.466 32 V N 1.397 121.272 119.914 -0.064 0.000 2.572 32 V HA 0.028 4.147 4.120 -0.002 0.000 0.291 32 V C 0.459 176.535 176.094 -0.031 0.000 1.039 32 V CA -0.031 62.242 62.300 -0.045 0.000 1.055 32 V CB 0.758 32.567 31.823 -0.024 0.000 0.969 32 V HN 0.175 nan 8.190 nan 0.000 0.482 33 K N 2.367 122.749 120.400 -0.031 0.000 2.148 33 K HA 0.353 4.671 4.320 -0.002 0.000 0.239 33 K C 0.143 176.734 176.600 -0.014 0.000 1.018 33 K CA -0.743 55.532 56.287 -0.020 0.000 0.923 33 K CB 0.751 33.239 32.500 -0.019 0.000 1.117 33 K HN 0.737 nan 8.250 nan 0.000 0.477 34 E N -0.132 120.063 120.200 -0.008 0.000 2.558 34 E HA -0.044 4.304 4.350 -0.002 0.000 0.255 34 E C 0.677 177.272 176.600 -0.008 0.000 0.968 34 E CA 0.844 57.241 56.400 -0.005 0.000 0.939 34 E CB 0.076 29.774 29.700 -0.003 0.000 0.921 34 E HN 0.861 nan 8.360 nan 0.000 0.477 35 G N 2.469 111.265 108.800 -0.006 0.000 2.279 35 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.223 35 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.223 35 G C 0.672 175.565 174.900 -0.011 0.000 1.015 35 G CA -0.381 44.714 45.100 -0.008 0.000 0.621 35 G HN 0.863 nan 8.290 nan 0.000 0.506 36 G N 0.043 108.833 108.800 -0.016 0.000 2.614 36 G HA2 0.466 4.425 3.960 -0.002 0.000 0.239 36 G HA3 0.466 4.425 3.960 -0.002 0.000 0.239 36 G C 0.109 175.003 174.900 -0.009 0.000 1.240 36 G CA 0.037 45.124 45.100 -0.022 0.000 0.842 36 G HN 0.723 nan 8.290 nan 0.000 0.584 37 I N 1.459 122.024 120.570 -0.009 0.000 2.365 37 I HA 0.532 4.701 4.170 -0.002 0.000 0.291 37 I C 0.984 177.108 176.117 0.012 0.000 1.004 37 I CA 1.149 62.452 61.300 0.005 0.000 1.311 37 I CB 0.945 38.949 38.000 0.007 0.000 1.401 37 I HN 1.061 nan 8.210 nan 0.000 0.491 38 G N 5.635 114.451 108.800 0.026 0.000 2.660 38 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.247 38 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.247 38 G C -1.169 173.755 174.900 0.041 0.000 1.328 38 G CA -0.903 44.220 45.100 0.039 0.000 0.884 38 G HN 0.492 nan 8.290 nan 0.000 0.531 39 I N -0.071 120.528 120.570 0.049 0.000 2.534 39 I HA 0.564 4.733 4.170 -0.002 0.000 0.286 39 I C 0.036 176.177 176.117 0.039 0.000 1.094 39 I CA -0.578 60.750 61.300 0.047 0.000 1.055 39 I CB 2.017 40.059 38.000 0.071 0.000 1.225 39 I HN 0.614 nan 8.210 nan 0.000 0.435 40 V N 5.197 125.125 119.914 0.023 0.000 2.823 40 V HA 0.670 4.789 4.120 -0.002 0.000 0.312 40 V C -0.753 175.344 176.094 0.005 0.000 1.072 40 V CA -0.730 61.581 62.300 0.018 0.000 0.937 40 V CB 2.201 34.033 31.823 0.014 0.000 1.013 40 V HN 0.547 nan 8.190 nan 0.000 0.430 41 Q N 1.589 121.400 119.800 0.017 0.000 2.274 41 Q HA 0.406 4.745 4.340 -0.002 0.000 0.268 41 Q C -1.338 174.712 176.000 0.084 0.000 1.015 41 Q CA -0.711 55.106 55.803 0.023 0.000 0.775 41 Q CB 2.491 31.225 28.738 -0.006 0.000 1.256 41 Q HN 0.861 nan 8.270 nan 0.000 0.442 42 H N 2.364 121.417 119.070 -0.027 0.000 2.742 42 H HA 0.476 5.031 4.556 -0.002 0.000 0.302 42 H C -0.775 174.522 175.328 -0.050 0.000 1.069 42 H CA -0.065 55.989 56.048 0.009 0.000 1.446 42 H CB 0.244 30.054 29.762 0.080 0.000 1.462 42 H HN 0.476 nan 8.280 nan 0.000 0.499 43 I N 4.945 125.336 120.570 -0.299 0.000 2.468 43 I HA 0.185 4.354 4.170 -0.002 0.000 0.284 43 I C -0.288 175.518 176.117 -0.519 0.000 1.038 43 I CA -0.564 60.493 61.300 -0.405 0.000 1.083 43 I CB 1.366 39.125 38.000 -0.401 0.000 1.223 43 I HN 0.356 nan 8.210 nan 0.000 0.443 44 K N 5.669 125.783 120.400 -0.476 0.000 2.258 44 K HA 0.525 4.844 4.320 -0.002 0.000 0.284 44 K C -1.305 175.058 176.600 -0.396 0.000 1.051 44 K CA -0.295 55.802 56.287 -0.318 0.000 0.923 44 K CB 0.762 33.155 32.500 -0.179 0.000 1.046 44 K HN 0.299 nan 8.250 nan 0.000 0.474 45 F N 2.275 122.189 119.950 -0.060 0.000 2.427 45 F HA 0.113 4.638 4.527 -0.002 0.000 0.346 45 F C 0.587 176.413 175.800 0.044 0.000 1.120 45 F CA -0.889 57.103 58.000 -0.013 0.000 1.033 45 F CB 1.128 40.129 39.000 0.002 0.000 1.126 45 F HN 0.475 nan 8.300 nan 0.000 0.462 46 D N 3.785 124.303 120.400 0.197 0.000 2.472 46 D HA -0.016 4.623 4.640 -0.002 0.000 0.248 46 D C 0.039 176.512 176.300 0.288 0.000 1.174 46 D CA 0.509 54.616 54.000 0.177 0.000 0.883 46 D CB 0.751 41.622 40.800 0.118 0.000 1.149 46 D HN 0.515 nan 8.370 nan 0.000 0.488 47 L N 4.399 125.761 121.223 0.232 0.000 3.064 47 L HA 0.098 4.437 4.340 -0.002 0.000 0.233 47 L C 0.376 177.349 176.870 0.172 0.000 1.333 47 L CA -0.250 54.721 54.840 0.219 0.000 1.140 47 L CB -0.214 41.909 42.059 0.108 0.000 1.519 47 L HN 0.383 nan 8.230 nan 0.000 0.493 48 T N -1.432 113.248 114.554 0.210 0.000 2.743 48 T HA 0.441 4.790 4.350 -0.002 0.000 0.290 48 T C 0.801 175.601 174.700 0.167 0.000 0.908 48 T CA -0.088 62.100 62.100 0.147 0.000 1.092 48 T CB 0.861 69.797 68.868 0.113 0.000 0.882 48 T HN 0.567 nan 8.240 nan 0.000 0.531 49 G N 1.652 110.522 108.800 0.117 0.000 3.379 49 G HA2 0.412 4.371 3.960 -0.002 0.000 0.653 49 G HA3 0.412 4.371 3.960 -0.002 0.000 0.653 49 G C 0.184 175.169 174.900 0.143 0.000 0.872 49 G CA -0.336 44.831 45.100 0.111 0.000 0.754 49 G HN 2.195 nan 8.290 nan 0.000 0.467 50 G N 1.206 110.066 108.800 0.099 0.000 2.462 50 G HA2 0.463 4.422 3.960 -0.002 0.000 0.424 50 G HA3 0.463 4.422 3.960 -0.002 0.000 0.424 50 G C -0.320 174.635 174.900 0.091 0.000 1.573 50 G CA 0.070 45.248 45.100 0.131 0.000 0.913 50 G HN 1.973 nan 8.290 nan 0.000 0.672 51 N N 1.054 119.838 118.700 0.140 0.000 3.027 51 N HA 0.224 4.963 4.740 -0.002 0.000 0.309 51 N C 0.126 175.590 175.510 -0.077 0.000 1.222 51 N CA -0.190 52.856 53.050 -0.007 0.000 1.187 51 N CB 0.749 39.190 38.487 -0.076 0.000 1.458 51 N HN 0.442 nan 8.380 nan 0.000 0.535 52 L N 0.882 122.101 121.223 -0.008 0.000 2.360 52 L HA 0.320 4.658 4.340 -0.002 0.000 0.265 52 L C -0.419 176.479 176.870 0.047 0.000 1.066 52 L CA -0.545 54.297 54.840 0.003 0.000 0.929 52 L CB 0.358 42.334 42.059 -0.138 0.000 1.306 52 L HN 0.315 nan 8.230 nan 0.000 0.434 53 K N 3.458 123.879 120.400 0.034 0.000 2.123 53 K HA 0.566 4.885 4.320 -0.002 0.000 0.259 53 K C -1.414 175.265 176.600 0.133 0.000 0.960 53 K CA -0.450 55.868 56.287 0.052 0.000 0.872 53 K CB 1.916 34.402 32.500 -0.023 0.000 1.079 53 K HN 0.336 nan 8.250 nan 0.000 0.440 54 Y N 0.511 120.788 120.300 -0.038 0.000 2.552 54 Y HA 0.531 5.080 4.550 -0.002 0.000 0.337 54 Y C -0.850 175.021 175.900 -0.047 0.000 1.094 54 Y CA -1.503 56.574 58.100 -0.039 0.000 1.028 54 Y CB 0.607 39.047 38.460 -0.033 0.000 1.321 54 Y HN 0.513 nan 8.280 nan 0.000 0.456 55 I N -0.613 119.950 120.570 -0.011 0.000 3.205 55 I HA 0.743 4.912 4.170 -0.002 0.000 0.310 55 I C -0.722 175.402 176.117 0.012 0.000 1.089 55 I CA -1.359 59.882 61.300 -0.099 0.000 1.023 55 I CB 1.632 39.585 38.000 -0.079 0.000 1.269 55 I HN 0.587 nan 8.210 nan 0.000 0.512 56 E N 0.944 121.114 120.200 -0.051 0.000 2.313 56 E HA 0.494 4.843 4.350 -0.002 0.000 0.276 56 E C 0.493 177.146 176.600 0.088 0.000 1.031 56 E CA 0.626 57.026 56.400 0.001 0.000 0.857 56 E CB 1.045 30.716 29.700 -0.049 0.000 1.040 56 E HN 0.975 nan 8.360 nan 0.000 0.408 57 G N 2.067 110.907 108.800 0.068 0.000 2.141 57 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.231 57 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.231 57 G C -0.033 174.916 174.900 0.081 0.000 0.984 57 G CA -0.345 44.825 45.100 0.116 0.000 0.660 57 G HN 0.399 nan 8.290 nan 0.000 0.525 58 Q N -0.044 119.791 119.800 0.058 0.000 2.301 58 Q HA 0.667 5.006 4.340 -0.002 0.000 0.267 58 Q C -0.662 175.346 176.000 0.013 0.000 1.035 58 Q CA -0.441 55.395 55.803 0.055 0.000 0.856 58 Q CB 1.811 30.601 28.738 0.087 0.000 1.337 58 Q HN 0.256 nan 8.270 nan 0.000 0.450 59 S N 2.035 117.736 115.700 0.001 0.000 2.478 59 S HA 0.527 4.995 4.470 -0.002 0.000 0.312 59 S C -0.072 174.508 174.600 -0.034 0.000 1.094 59 S CA -0.707 57.476 58.200 -0.028 0.000 1.081 59 S CB 0.582 63.758 63.200 -0.041 0.000 1.007 59 S HN 0.538 nan 8.310 nan 0.000 0.475 60 I N 0.089 120.632 120.570 -0.045 0.000 3.062 60 I HA 0.979 5.147 4.170 -0.002 0.000 0.318 60 I C 0.517 176.627 176.117 -0.010 0.000 1.026 60 I CA -0.891 60.387 61.300 -0.036 0.000 1.096 60 I CB 0.748 38.701 38.000 -0.078 0.000 1.348 60 I HN 0.609 nan 8.210 nan 0.000 0.543 61 G N 1.795 110.595 108.800 -0.000 0.000 2.537 61 G HA2 0.781 4.739 3.960 -0.002 0.000 0.323 61 G HA3 0.781 4.739 3.960 -0.002 0.000 0.323 61 G C -1.120 173.802 174.900 0.037 0.000 1.207 61 G CA -0.800 44.308 45.100 0.014 0.000 0.976 61 G HN 0.627 nan 8.290 nan 0.000 0.487 62 I N 0.648 121.266 120.570 0.080 0.000 2.651 62 I HA 0.229 4.398 4.170 -0.002 0.000 0.287 62 I C -1.027 175.136 176.117 0.077 0.000 1.244 62 I CA -0.462 60.876 61.300 0.063 0.000 1.061 62 I CB 2.116 40.165 38.000 0.080 0.000 1.286 62 I HN 0.295 nan 8.210 nan 0.000 0.434 63 I N 7.352 127.933 120.570 0.018 0.000 2.371 63 I HA 0.361 4.529 4.170 -0.002 0.000 0.282 63 I C -2.342 173.726 176.117 -0.081 0.000 1.031 63 I CA -1.909 59.379 61.300 -0.020 0.000 1.180 63 I CB 0.863 38.844 38.000 -0.031 0.000 1.336 63 I HN 0.136 nan 8.210 nan 0.000 0.467 64 P HA 0.077 nan 4.420 nan 0.000 0.269 64 P C -1.946 175.139 177.300 -0.359 0.000 1.211 64 P CA -0.431 62.330 63.100 -0.566 0.000 0.781 64 P CB -0.030 31.066 31.700 -1.007 0.000 0.877 65 P HA -0.139 nan 4.420 nan 0.000 0.211 65 P C 0.762 177.968 177.300 -0.157 0.000 1.119 65 P CA 1.053 64.048 63.100 -0.174 0.000 0.815 65 P CB -0.785 30.842 31.700 -0.121 0.000 0.550 66 G N -2.013 106.712 108.800 -0.125 0.000 2.493 66 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.602 66 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.602 66 G C 0.557 175.412 174.900 -0.074 0.000 1.372 66 G CA 0.809 45.855 45.100 -0.090 0.000 0.906 66 G HN 0.533 nan 8.290 nan 0.000 0.517 67 V N -1.782 118.097 119.914 -0.058 0.000 5.166 67 V HA 0.030 4.149 4.120 -0.002 0.000 0.672 67 V C 0.130 176.207 176.094 -0.029 0.000 2.257 67 V CA 0.679 62.953 62.300 -0.043 0.000 3.149 67 V CB -0.329 31.472 31.823 -0.037 0.000 0.954 67 V HN 0.902 nan 8.190 nan 0.000 0.457 68 D N 0.679 121.063 120.400 -0.025 0.000 2.304 68 D HA 0.532 5.171 4.640 -0.002 0.000 0.250 68 D C 0.523 176.817 176.300 -0.010 0.000 1.107 68 D CA 0.493 54.484 54.000 -0.015 0.000 0.885 68 D CB 1.700 42.492 40.800 -0.013 0.000 1.192 68 D HN 0.050 nan 8.370 nan 0.000 0.436 69 K N 1.176 121.574 120.400 -0.003 0.000 3.037 69 K HA 0.074 4.392 4.320 -0.002 0.000 0.267 69 K C -0.848 175.757 176.600 0.008 0.000 2.485 69 K CA 0.121 56.411 56.287 0.005 0.000 1.453 69 K CB -0.029 32.475 32.500 0.007 0.000 2.739 69 K HN 0.585 nan 8.250 nan 0.000 0.418 70 N N -0.479 118.226 118.700 0.008 0.000 3.804 70 N HA 0.233 4.972 4.740 -0.002 0.000 0.127 70 N C 0.290 175.805 175.510 0.009 0.000 1.217 70 N CA 0.692 53.747 53.050 0.009 0.000 1.795 70 N CB 0.142 38.638 38.487 0.014 0.000 1.663 70 N HN 0.400 nan 8.380 nan 0.000 0.723 71 G N -0.020 108.783 108.800 0.005 0.000 4.332 71 G HA2 0.013 3.972 3.960 -0.002 0.000 0.198 71 G HA3 0.013 3.972 3.960 -0.002 0.000 0.198 71 G C -0.956 173.944 174.900 0.000 0.000 1.460 71 G CA -0.214 44.888 45.100 0.004 0.000 0.900 71 G HN 0.443 nan 8.290 nan 0.000 0.325 72 K N 0.378 120.777 120.400 -0.001 0.000 2.597 72 K HA 0.571 4.890 4.320 -0.002 0.000 0.282 72 K C -2.949 173.646 176.600 -0.008 0.000 0.975 72 K CA -1.476 54.809 56.287 -0.005 0.000 0.867 72 K CB 1.381 33.879 32.500 -0.004 0.000 1.465 72 K HN 0.113 nan 8.250 nan 0.000 0.417 73 P HA 0.025 nan 4.420 nan 0.000 0.265 73 P C -0.528 176.761 177.300 -0.019 0.000 1.187 73 P CA 0.187 63.276 63.100 -0.019 0.000 0.766 73 P CB 0.417 32.105 31.700 -0.020 0.000 0.820 74 E N 2.088 122.272 120.200 -0.026 0.000 2.383 74 E HA 0.098 4.447 4.350 -0.002 0.000 0.264 74 E C 0.203 176.787 176.600 -0.026 0.000 1.050 74 E CA -0.371 56.014 56.400 -0.024 0.000 0.896 74 E CB 0.507 30.189 29.700 -0.031 0.000 0.982 74 E HN 0.406 nan 8.360 nan 0.000 0.424 75 K N 1.892 122.280 120.400 -0.019 0.000 2.168 75 K HA 0.424 4.743 4.320 -0.002 0.000 0.239 75 K C 0.206 176.795 176.600 -0.019 0.000 0.999 75 K CA -0.913 55.363 56.287 -0.020 0.000 0.900 75 K CB 0.717 33.206 32.500 -0.018 0.000 1.111 75 K HN 0.459 nan 8.250 nan 0.000 0.452 76 L N -0.792 120.420 121.223 -0.018 0.000 2.516 76 L HA 0.187 4.526 4.340 -0.002 0.000 0.288 76 L C -0.662 176.186 176.870 -0.037 0.000 1.246 76 L CA -0.206 54.627 54.840 -0.012 0.000 0.844 76 L CB 0.286 42.339 42.059 -0.011 0.000 1.106 76 L HN 0.455 nan 8.230 nan 0.000 0.509 77 R N 3.199 123.676 120.500 -0.039 0.000 2.514 77 R HA 0.611 4.950 4.340 -0.002 0.000 0.301 77 R C -0.764 175.324 176.300 -0.352 0.000 0.962 77 R CA -0.630 55.347 56.100 -0.206 0.000 0.882 77 R CB 1.590 31.742 30.300 -0.246 0.000 1.143 77 R HN 0.664 nan 8.270 nan 0.000 0.452 78 L N 3.752 124.726 121.223 -0.416 0.000 2.426 78 L HA 0.266 4.605 4.340 -0.002 0.000 0.271 78 L C -0.720 175.735 176.870 -0.691 0.000 1.169 78 L CA 0.225 54.840 54.840 -0.375 0.000 0.836 78 L CB 0.283 42.192 42.059 -0.249 0.000 1.112 78 L HN 0.544 nan 8.230 nan 0.000 0.465 79 Y N 0.209 120.427 120.300 -0.136 0.000 2.421 79 Y HA 0.194 4.743 4.550 -0.002 0.000 0.339 79 Y C 0.316 176.131 175.900 -0.142 0.000 0.996 79 Y CA -0.869 57.136 58.100 -0.159 0.000 1.046 79 Y CB 1.919 40.318 38.460 -0.102 0.000 1.226 79 Y HN 0.463 nan 8.280 nan 0.000 0.445 80 S N 3.807 119.499 115.700 -0.013 0.000 2.546 80 S HA 0.184 4.652 4.470 -0.002 0.000 0.290 80 S C 0.090 174.677 174.600 -0.022 0.000 1.290 80 S CA -0.228 57.956 58.200 -0.027 0.000 1.069 80 S CB -0.196 62.991 63.200 -0.022 0.000 0.846 80 S HN 0.423 nan 8.310 nan 0.000 0.495 81 I N 2.404 122.937 120.570 -0.061 0.000 2.452 81 I HA 0.143 4.312 4.170 -0.002 0.000 0.287 81 I C 1.049 177.098 176.117 -0.113 0.000 1.079 81 I CA -0.205 61.041 61.300 -0.091 0.000 1.387 81 I CB 0.700 38.623 38.000 -0.129 0.000 1.404 81 I HN 0.792 nan 8.210 nan 0.000 0.522 82 A N 4.856 127.623 122.820 -0.090 0.000 2.379 82 A HA 0.223 4.542 4.320 -0.002 0.000 0.236 82 A C 0.611 178.066 177.584 -0.216 0.000 1.272 82 A CA -0.099 51.827 52.037 -0.186 0.000 0.886 82 A CB -0.196 18.764 19.000 -0.067 0.000 0.962 82 A HN 0.691 nan 8.150 nan 0.000 0.504 83 S N -0.243 115.412 115.700 -0.076 0.000 2.513 83 S HA 0.570 5.039 4.470 -0.002 0.000 0.299 83 S C 0.126 174.802 174.600 0.127 0.000 1.087 83 S CA 0.064 58.274 58.200 0.017 0.000 1.012 83 S CB 1.173 64.440 63.200 0.112 0.000 1.044 83 S HN 0.589 nan 8.310 nan 0.000 0.485 84 T N 0.036 114.617 114.554 0.044 0.000 2.701 84 T HA 0.207 4.556 4.350 -0.002 0.000 0.303 84 T C 1.647 176.241 174.700 -0.176 0.000 1.030 84 T CA -0.297 61.768 62.100 -0.060 0.000 1.010 84 T CB 0.225 69.024 68.868 -0.115 0.000 1.007 84 T HN 0.869 nan 8.240 nan 0.000 0.532 85 R N 0.551 120.774 120.500 -0.462 0.000 2.112 85 R HA -0.214 4.124 4.340 -0.002 0.000 0.242 85 R C 1.952 178.087 176.300 -0.275 0.000 1.137 85 R CA 2.057 57.764 56.100 -0.655 0.000 0.944 85 R CB -1.463 28.544 30.300 -0.488 0.000 0.857 85 R HN 0.732 nan 8.270 nan 0.000 0.435 86 H N 0.850 119.840 119.070 -0.134 0.000 2.518 86 H HA 0.177 4.732 4.556 -0.002 0.000 0.289 86 H C 1.382 176.726 175.328 0.026 0.000 1.051 86 H CA 0.683 56.705 56.048 -0.044 0.000 1.280 86 H CB -0.797 28.957 29.762 -0.014 0.000 1.380 86 H HN 0.647 nan 8.280 nan 0.000 0.566 87 G N 0.591 109.486 108.800 0.158 0.000 2.828 87 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.463 87 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.463 87 G C 0.407 175.418 174.900 0.184 0.000 1.394 87 G CA -0.002 45.215 45.100 0.195 0.000 0.862 87 G HN 0.263 nan 8.290 nan 0.000 0.540 88 D N -0.011 120.493 120.400 0.173 0.000 2.084 88 D HA -0.066 4.573 4.640 -0.002 0.000 0.194 88 D C 1.788 178.184 176.300 0.161 0.000 0.990 88 D CA 1.670 55.788 54.000 0.195 0.000 0.826 88 D CB -0.136 40.771 40.800 0.177 0.000 0.971 88 D HN 0.449 nan 8.370 nan 0.000 0.453 89 D N -0.094 120.380 120.400 0.122 0.000 2.363 89 D HA -0.024 4.615 4.640 -0.002 0.000 0.226 89 D C 0.943 177.298 176.300 0.091 0.000 1.020 89 D CA 0.087 54.144 54.000 0.094 0.000 0.892 89 D CB 0.403 41.246 40.800 0.072 0.000 0.900 89 D HN -0.089 nan 8.370 nan 0.000 0.531 90 V N 0.700 120.687 119.914 0.121 0.000 3.774 90 V HA -0.331 3.788 4.120 -0.002 0.000 0.216 90 V C 0.823 176.953 176.094 0.060 0.000 0.441 90 V CA 1.572 63.949 62.300 0.128 0.000 0.985 90 V CB -2.210 29.679 31.823 0.109 0.000 1.085 90 V HN 0.424 nan 8.190 nan 0.000 1.240 91 D N -1.603 118.833 120.400 0.059 0.000 2.402 91 D HA 0.209 4.848 4.640 -0.002 0.000 0.216 91 D C 0.512 176.833 176.300 0.034 0.000 1.128 91 D CA 0.227 54.243 54.000 0.027 0.000 0.833 91 D CB 0.097 40.916 40.800 0.032 0.000 0.971 91 D HN 0.495 nan 8.370 nan 0.000 0.503 92 D N 0.554 120.993 120.400 0.065 0.000 2.751 92 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 92 D C 0.174 176.518 176.300 0.074 0.000 1.149 92 D CA 0.723 54.765 54.000 0.070 0.000 0.682 92 D CB -0.624 40.192 40.800 0.026 0.000 1.068 92 D HN 0.498 nan 8.370 nan 0.000 0.429 93 K N 0.330 120.785 120.400 0.092 0.000 2.895 93 K HA 0.101 4.420 4.320 -0.002 0.000 0.200 93 K C -0.651 176.022 176.600 0.122 0.000 1.133 93 K CA 0.037 56.382 56.287 0.096 0.000 1.060 93 K CB 0.653 33.197 32.500 0.074 0.000 0.735 93 K HN 0.193 nan 8.250 nan 0.000 0.451 94 T N -1.784 112.861 114.554 0.151 0.000 2.916 94 T HA 0.573 4.922 4.350 -0.002 0.000 0.305 94 T C -0.675 174.140 174.700 0.193 0.000 1.119 94 T CA -0.731 61.461 62.100 0.153 0.000 1.008 94 T CB 2.241 71.177 68.868 0.113 0.000 1.129 94 T HN 0.091 nan 8.240 nan 0.000 0.480 95 I N 1.473 122.133 120.570 0.152 0.000 2.619 95 I HA 0.604 4.773 4.170 -0.002 0.000 0.292 95 I C -1.002 175.163 176.117 0.081 0.000 1.100 95 I CA -0.516 60.819 61.300 0.059 0.000 1.043 95 I CB 2.189 40.111 38.000 -0.130 0.000 1.239 95 I HN 0.937 nan 8.210 nan 0.000 0.420 96 S N 6.706 122.397 115.700 -0.015 0.000 2.599 96 S HA 0.819 5.288 4.470 -0.002 0.000 0.287 96 S C -0.890 173.679 174.600 -0.052 0.000 1.105 96 S CA -0.778 57.361 58.200 -0.102 0.000 0.899 96 S CB 2.265 65.226 63.200 -0.397 0.000 1.100 96 S HN 0.440 nan 8.310 nan 0.000 0.482 97 L N -0.088 121.119 121.223 -0.026 0.000 2.303 97 L HA 0.746 5.084 4.340 -0.002 0.000 0.256 97 L C -1.003 175.974 176.870 0.178 0.000 1.034 97 L CA -0.911 53.963 54.840 0.057 0.000 0.832 97 L CB 1.702 43.772 42.059 0.019 0.000 1.403 97 L HN 0.747 nan 8.230 nan 0.000 0.419 98 C N 1.687 121.088 119.300 0.168 0.000 2.293 98 C HA 0.794 5.253 4.460 -0.002 0.000 0.323 98 C C -0.399 174.654 174.990 0.104 0.000 1.240 98 C CA -0.311 58.825 59.018 0.196 0.000 1.497 98 C CB 0.129 28.010 27.740 0.235 0.000 2.171 98 C HN 0.487 nan 8.230 nan 0.000 0.465 99 V N 7.352 127.293 119.914 0.045 0.000 2.487 99 V HA 0.577 4.696 4.120 -0.002 0.000 0.298 99 V C 0.009 176.125 176.094 0.037 0.000 1.028 99 V CA -0.599 61.691 62.300 -0.015 0.000 0.860 99 V CB 1.595 33.306 31.823 -0.186 0.000 0.991 99 V HN 0.801 nan 8.190 nan 0.000 0.427 100 R N 4.105 124.660 120.500 0.091 0.000 2.294 100 R HA 0.383 4.721 4.340 -0.002 0.000 0.319 100 R C -0.023 176.329 176.300 0.088 0.000 0.984 100 R CA -0.562 55.593 56.100 0.091 0.000 0.861 100 R CB 1.245 31.619 30.300 0.124 0.000 1.104 100 R HN 0.886 nan 8.270 nan 0.000 0.451 101 Q N 4.803 124.635 119.800 0.053 0.000 2.244 101 Q HA -0.015 4.323 4.340 -0.002 0.000 0.276 101 Q C -0.681 175.388 176.000 0.115 0.000 1.122 101 Q CA -0.269 55.567 55.803 0.054 0.000 0.920 101 Q CB 0.541 29.278 28.738 -0.002 0.000 1.186 101 Q HN 0.503 nan 8.270 nan 0.000 0.393 102 L N 5.371 126.684 121.223 0.149 0.000 2.477 102 L HA 0.137 4.476 4.340 -0.002 0.000 0.272 102 L C -0.964 176.017 176.870 0.185 0.000 1.157 102 L CA 0.784 55.732 54.840 0.180 0.000 0.889 102 L CB 0.243 42.425 42.059 0.205 0.000 1.158 102 L HN 0.782 nan 8.230 nan 0.000 0.473 103 E N 4.814 125.101 120.200 0.145 0.000 2.331 103 E HA 0.655 5.003 4.350 -0.002 0.000 0.275 103 E C -1.542 175.114 176.600 0.092 0.000 0.895 103 E CA -0.847 55.535 56.400 -0.030 0.000 0.753 103 E CB 1.408 30.985 29.700 -0.204 0.000 1.216 103 E HN 0.535 nan 8.360 nan 0.000 0.434 104 Y N -0.645 119.570 120.300 -0.142 0.000 2.725 104 Y HA 0.510 5.059 4.550 -0.002 0.000 0.333 104 Y C -1.044 174.806 175.900 -0.082 0.000 1.242 104 Y CA -1.638 56.411 58.100 -0.085 0.000 1.059 104 Y CB 1.031 39.463 38.460 -0.048 0.000 1.306 104 Y HN 0.529 nan 8.280 nan 0.000 0.454 105 K N 1.685 122.136 120.400 0.086 0.000 2.237 105 K HA 0.105 4.424 4.320 -0.002 0.000 0.270 105 K C -0.781 175.897 176.600 0.129 0.000 1.015 105 K CA -0.410 55.898 56.287 0.034 0.000 0.949 105 K CB 0.485 33.019 32.500 0.057 0.000 0.976 105 K HN 0.985 nan 8.250 nan 0.000 0.472 106 H N 4.824 123.876 119.070 -0.030 0.000 2.848 106 H HA 0.064 4.619 4.556 -0.002 0.000 0.317 106 H C -1.896 173.470 175.328 0.063 0.000 1.046 106 H CA -1.450 54.622 56.048 0.041 0.000 1.470 106 H CB 1.455 31.209 29.762 -0.014 0.000 1.483 106 H HN 0.481 nan 8.280 nan 0.000 0.548 107 P HA -0.149 nan 4.420 nan 0.000 0.218 107 P C 0.651 177.931 177.300 -0.032 0.000 1.146 107 P CA 1.423 64.450 63.100 -0.123 0.000 0.813 107 P CB 0.397 31.986 31.700 -0.186 0.000 0.778 108 E N -0.937 119.291 120.200 0.046 0.000 2.079 108 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 108 E C 2.132 178.848 176.600 0.193 0.000 0.961 108 E CA 1.265 57.767 56.400 0.170 0.000 0.823 108 E CB -0.496 29.357 29.700 0.255 0.000 0.789 108 E HN 0.263 nan 8.360 nan 0.000 0.459 109 S N -0.264 115.621 115.700 0.309 0.000 2.395 109 S HA 0.105 4.574 4.470 -0.002 0.000 0.225 109 S C 1.883 176.531 174.600 0.079 0.000 1.027 109 S CA 0.854 59.123 58.200 0.116 0.000 0.965 109 S CB 0.186 63.386 63.200 0.000 0.000 0.812 109 S HN 0.461 nan 8.310 nan 0.000 0.482 110 G N 0.717 109.579 108.800 0.102 0.000 2.284 110 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.230 110 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.230 110 G C 0.279 175.198 174.900 0.031 0.000 1.021 110 G CA 0.771 45.904 45.100 0.055 0.000 0.619 110 G HN 1.113 nan 8.290 nan 0.000 0.510 111 E N 0.561 120.772 120.200 0.018 0.000 2.455 111 E HA 0.606 4.954 4.350 -0.002 0.000 0.259 111 E C 0.777 177.343 176.600 -0.057 0.000 1.245 111 E CA 1.261 57.649 56.400 -0.021 0.000 1.013 111 E CB -0.728 28.949 29.700 -0.039 0.000 0.978 111 E HN 1.991 nan 8.360 nan 0.000 0.479 112 T N -0.318 114.178 114.554 -0.098 0.000 2.897 112 T HA 0.539 4.888 4.350 -0.002 0.000 0.294 112 T C -0.042 174.480 174.700 -0.296 0.000 1.004 112 T CA -0.189 61.782 62.100 -0.216 0.000 1.106 112 T CB 0.466 69.204 68.868 -0.218 0.000 0.949 112 T HN 0.673 nan 8.240 nan 0.000 0.520 113 V N 2.282 121.878 119.914 -0.530 0.000 2.823 113 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 113 V C -1.396 174.289 176.094 -0.682 0.000 1.072 113 V CA -0.898 61.078 62.300 -0.541 0.000 0.937 113 V CB 1.717 33.135 31.823 -0.676 0.000 1.013 113 V HN 0.875 nan 8.190 nan 0.000 0.430 114 Y N 0.898 121.099 120.300 -0.165 0.000 2.429 114 Y HA 0.687 5.236 4.550 -0.002 0.000 0.342 114 Y C 0.897 176.808 175.900 0.019 0.000 1.004 114 Y CA -0.463 57.602 58.100 -0.058 0.000 1.075 114 Y CB 1.872 40.320 38.460 -0.021 0.000 1.214 114 Y HN 0.772 nan 8.280 nan 0.000 0.455 115 G N 0.985 109.929 108.800 0.241 0.000 2.527 115 G HA2 0.322 4.281 3.960 -0.002 0.000 0.248 115 G HA3 0.322 4.281 3.960 -0.002 0.000 0.248 115 G C 0.612 175.620 174.900 0.180 0.000 1.231 115 G CA -0.460 44.771 45.100 0.219 0.000 0.838 115 G HN 0.585 nan 8.290 nan 0.000 0.570 116 V N 1.146 121.146 119.914 0.144 0.000 2.232 116 V HA -0.171 3.948 4.120 -0.002 0.000 0.239 116 V C 2.907 179.095 176.094 0.156 0.000 1.040 116 V CA 1.888 64.257 62.300 0.115 0.000 0.996 116 V CB -0.811 31.049 31.823 0.061 0.000 0.638 116 V HN 0.854 nan 8.190 nan 0.000 0.453 117 C N 0.902 120.304 119.300 0.170 0.000 2.432 117 C HA -0.082 4.377 4.460 -0.002 0.000 0.282 117 C C 3.191 178.333 174.990 0.254 0.000 1.388 117 C CA 1.168 60.339 59.018 0.255 0.000 1.777 117 C CB -1.392 26.511 27.740 0.271 0.000 1.882 117 C HN 0.810 nan 8.230 nan 0.000 0.520 118 S N -1.216 114.604 115.700 0.199 0.000 2.371 118 S HA -0.110 4.359 4.470 -0.002 0.000 0.221 118 S C 1.731 176.339 174.600 0.014 0.000 1.036 118 S CA 1.773 60.048 58.200 0.126 0.000 0.965 118 S CB -0.929 62.368 63.200 0.161 0.000 0.845 118 S HN 0.564 nan 8.310 nan 0.000 0.475 119 T N 1.319 115.878 114.554 0.008 0.000 2.777 119 T HA -0.037 4.311 4.350 -0.002 0.000 0.266 119 T C 1.496 176.130 174.700 -0.110 0.000 1.040 119 T CA 1.478 63.468 62.100 -0.183 0.000 1.141 119 T CB -0.601 68.182 68.868 -0.141 0.000 0.868 119 T HN 0.574 nan 8.240 nan 0.000 0.444 120 Y N 1.188 121.457 120.300 -0.052 0.000 2.207 120 Y HA -0.042 4.506 4.550 -0.002 0.000 0.287 120 Y C 1.847 177.753 175.900 0.009 0.000 1.156 120 Y CA 1.105 59.204 58.100 -0.002 0.000 1.182 120 Y CB -0.383 38.085 38.460 0.014 0.000 0.979 120 Y HN 0.156 nan 8.280 nan 0.000 0.521 121 L N -0.560 120.542 121.223 -0.202 0.000 2.168 121 L HA -0.087 4.252 4.340 -0.002 0.000 0.203 121 L C 2.556 179.310 176.870 -0.193 0.000 1.078 121 L CA 1.457 56.128 54.840 -0.283 0.000 0.780 121 L CB -0.542 41.429 42.059 -0.146 0.000 0.939 121 L HN 0.386 nan 8.230 nan 0.000 0.451 122 T N -4.873 109.596 114.554 -0.141 0.000 3.072 122 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 122 T C 1.262 176.003 174.700 0.068 0.000 1.127 122 T CA 0.803 62.858 62.100 -0.076 0.000 1.107 122 T CB -0.265 68.547 68.868 -0.092 0.000 0.910 122 T HN 0.234 nan 8.240 nan 0.000 0.513 123 H N -0.483 118.512 119.070 -0.125 0.000 2.592 123 H HA 0.552 5.106 4.556 -0.002 0.000 0.279 123 H C 0.281 175.518 175.328 -0.152 0.000 1.089 123 H CA -1.603 54.377 56.048 -0.114 0.000 1.150 123 H CB -0.104 29.605 29.762 -0.087 0.000 1.575 123 H HN 0.416 nan 8.280 nan 0.000 0.547 124 I N 0.979 121.485 120.570 -0.107 0.000 2.970 124 I HA 0.118 4.286 4.170 -0.002 0.000 0.310 124 I C -0.154 175.881 176.117 -0.137 0.000 1.010 124 I CA -0.336 60.856 61.300 -0.180 0.000 1.228 124 I CB 0.845 38.659 38.000 -0.310 0.000 1.433 124 I HN 0.028 nan 8.210 nan 0.000 0.573 125 E N 4.523 124.649 120.200 -0.124 0.000 2.317 125 E HA 0.378 4.727 4.350 -0.002 0.000 0.270 125 E C -2.476 174.058 176.600 -0.109 0.000 0.885 125 E CA -2.130 54.206 56.400 -0.107 0.000 0.760 125 E CB 1.178 30.831 29.700 -0.079 0.000 1.227 125 E HN 0.230 nan 8.360 nan 0.000 0.434 126 P HA 0.007 nan 4.420 nan 0.000 0.261 126 P C 0.720 177.979 177.300 -0.067 0.000 1.183 126 P CA 1.294 64.334 63.100 -0.100 0.000 0.761 126 P CB 0.306 31.955 31.700 -0.084 0.000 0.785 127 G N 2.037 110.803 108.800 -0.058 0.000 2.561 127 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.203 127 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.203 127 G C 0.169 175.053 174.900 -0.027 0.000 1.101 127 G CA -0.034 45.044 45.100 -0.036 0.000 0.711 127 G HN 0.579 nan 8.290 nan 0.000 0.511 128 S N 1.929 117.611 115.700 -0.030 0.000 2.558 128 S HA 0.445 4.913 4.470 -0.002 0.000 0.287 128 S C 0.187 174.793 174.600 0.010 0.000 1.321 128 S CA 0.753 58.948 58.200 -0.009 0.000 1.048 128 S CB 1.029 64.219 63.200 -0.016 0.000 0.844 128 S HN 0.930 nan 8.310 nan 0.000 0.512 129 E N -0.189 120.022 120.200 0.018 0.000 2.212 129 E HA 0.742 5.090 4.350 -0.002 0.000 0.270 129 E C -1.409 175.212 176.600 0.035 0.000 0.956 129 E CA -1.127 55.273 56.400 0.001 0.000 0.825 129 E CB 1.328 30.999 29.700 -0.048 0.000 1.167 129 E HN 0.267 nan 8.360 nan 0.000 0.400 130 V N 1.981 121.885 119.914 -0.016 0.000 2.655 130 V HA 0.196 4.315 4.120 -0.002 0.000 0.301 130 V C -0.322 175.677 176.094 -0.158 0.000 1.082 130 V CA -1.048 61.254 62.300 0.003 0.000 0.899 130 V CB 1.918 33.791 31.823 0.084 0.000 1.014 130 V HN 0.644 nan 8.190 nan 0.000 0.429 131 K N 3.680 124.008 120.400 -0.121 0.000 2.518 131 K HA 0.359 4.678 4.320 -0.002 0.000 0.276 131 K C -0.806 175.702 176.600 -0.154 0.000 0.974 131 K CA 0.432 56.625 56.287 -0.155 0.000 0.986 131 K CB 0.461 32.908 32.500 -0.089 0.000 0.901 131 K HN 0.495 nan 8.250 nan 0.000 0.497 132 I N 2.485 122.980 120.570 -0.125 0.000 2.563 132 I HA 0.017 4.186 4.170 -0.002 0.000 0.285 132 I C 0.015 176.180 176.117 0.080 0.000 1.123 132 I CA -0.677 60.604 61.300 -0.031 0.000 1.059 132 I CB 2.031 40.065 38.000 0.057 0.000 1.229 132 I HN 0.661 nan 8.210 nan 0.000 0.442 133 T N 2.478 117.072 114.554 0.068 0.000 2.919 133 T HA 0.393 4.742 4.350 -0.002 0.000 0.302 133 T C 0.894 175.685 174.700 0.152 0.000 1.031 133 T CA -0.443 61.727 62.100 0.116 0.000 1.127 133 T CB 1.301 70.202 68.868 0.055 0.000 0.952 133 T HN 0.651 nan 8.240 nan 0.000 0.540 134 G N 3.201 112.128 108.800 0.211 0.000 2.794 134 G HA2 0.367 4.326 3.960 -0.002 0.000 0.249 134 G HA3 0.367 4.326 3.960 -0.002 0.000 0.249 134 G C -2.336 172.597 174.900 0.055 0.000 1.236 134 G CA -1.184 44.004 45.100 0.147 0.000 0.880 134 G HN 0.767 nan 8.290 nan 0.000 0.586 135 P HA 0.295 nan 4.420 nan 0.000 0.276 135 P C -0.596 176.712 177.300 0.012 0.000 1.235 135 P CA -0.109 63.004 63.100 0.022 0.000 0.772 135 P CB 1.679 33.416 31.700 0.062 0.000 0.871 136 V N 2.598 122.517 119.914 0.009 0.000 3.102 136 V HA 0.841 4.960 4.120 -0.002 0.000 0.312 136 V C -0.078 176.026 176.094 0.016 0.000 1.135 136 V CA 0.136 62.439 62.300 0.006 0.000 1.022 136 V CB 1.862 33.683 31.823 -0.004 0.000 1.056 136 V HN 0.969 nan 8.190 nan 0.000 0.436 137 G N 3.046 111.858 108.800 0.021 0.000 3.439 137 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 137 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 137 G C -0.750 174.181 174.900 0.052 0.000 1.075 137 G CA 0.043 45.165 45.100 0.036 0.000 0.926 137 G HN 0.908 nan 8.290 nan 0.000 0.485 138 K N 1.008 121.442 120.400 0.056 0.000 3.174 138 K HA 0.527 4.846 4.320 -0.002 0.000 0.207 138 K C 0.837 177.495 176.600 0.095 0.000 1.190 138 K CA -0.057 56.271 56.287 0.069 0.000 1.054 138 K CB 0.380 32.912 32.500 0.054 0.000 1.154 138 K HN 0.462 nan 8.250 nan 0.000 0.495 139 E N -0.162 120.113 120.200 0.124 0.000 2.500 139 E HA 0.230 4.579 4.350 -0.002 0.000 0.217 139 E C 0.185 176.946 176.600 0.269 0.000 0.848 139 E CA 0.323 56.815 56.400 0.153 0.000 1.217 139 E CB 0.620 30.387 29.700 0.111 0.000 1.217 139 E HN 0.214 nan 8.360 nan 0.000 0.573 140 M N 1.713 121.467 119.600 0.257 0.000 2.963 140 M HA 0.322 4.801 4.480 -0.002 0.000 0.350 140 M C -0.832 175.658 176.300 0.316 0.000 1.253 140 M CA -0.064 55.437 55.300 0.335 0.000 0.856 140 M CB 0.380 33.173 32.600 0.322 0.000 1.356 140 M HN 0.003 nan 8.290 nan 0.000 0.510 141 L N 0.530 121.871 121.223 0.197 0.000 2.399 141 L HA 0.390 4.729 4.340 -0.002 0.000 0.266 141 L C 0.242 177.053 176.870 -0.098 0.000 1.114 141 L CA -0.974 53.903 54.840 0.061 0.000 0.804 141 L CB 0.730 42.814 42.059 0.042 0.000 1.146 141 L HN 0.100 nan 8.230 nan 0.000 0.451 142 L N 4.089 125.145 121.223 -0.278 0.000 2.461 142 L HA 0.247 4.586 4.340 -0.002 0.000 0.272 142 L C -1.823 174.867 176.870 -0.301 0.000 1.197 142 L CA -0.920 53.656 54.840 -0.439 0.000 0.836 142 L CB -0.130 41.590 42.059 -0.565 0.000 1.105 142 L HN 0.375 nan 8.230 nan 0.000 0.477 143 P HA 0.152 nan 4.420 nan 0.000 0.274 143 P C -0.669 176.576 177.300 -0.090 0.000 1.237 143 P CA -0.244 62.670 63.100 -0.310 0.000 0.793 143 P CB 0.631 31.956 31.700 -0.624 0.000 0.977 144 D N -1.375 119.020 120.400 -0.009 0.000 2.347 144 D HA -0.063 4.576 4.640 -0.002 0.000 0.213 144 D C 0.322 176.714 176.300 0.153 0.000 0.985 144 D CA 0.718 54.757 54.000 0.066 0.000 0.879 144 D CB -0.115 40.713 40.800 0.047 0.000 0.919 144 D HN 0.370 nan 8.370 nan 0.000 0.526 145 D N 0.360 120.848 120.400 0.147 0.000 2.344 145 D HA 0.021 4.660 4.640 -0.002 0.000 0.253 145 D C -1.609 174.804 176.300 0.187 0.000 1.255 145 D CA -2.048 52.043 54.000 0.151 0.000 0.894 145 D CB 1.306 42.200 40.800 0.155 0.000 1.067 145 D HN -0.042 nan 8.370 nan 0.000 0.492 146 P HA -0.119 nan 4.420 nan 0.000 0.218 146 P C 0.222 177.437 177.300 -0.141 0.000 1.146 146 P CA 1.054 64.148 63.100 -0.010 0.000 0.813 146 P CB 0.263 31.914 31.700 -0.082 0.000 0.778 147 E N -0.919 119.239 120.200 -0.071 0.000 2.394 147 E HA 0.287 4.635 4.350 -0.002 0.000 0.191 147 E C 0.204 176.788 176.600 -0.027 0.000 1.044 147 E CA -0.536 55.794 56.400 -0.116 0.000 0.939 147 E CB -0.011 29.660 29.700 -0.048 0.000 1.089 147 E HN 0.149 nan 8.360 nan 0.000 0.456 148 A N 1.298 124.167 122.820 0.080 0.000 2.401 148 A HA 0.188 4.507 4.320 -0.002 0.000 0.259 148 A C -0.141 177.617 177.584 0.289 0.000 1.103 148 A CA -0.308 51.878 52.037 0.248 0.000 0.789 148 A CB 0.147 19.360 19.000 0.356 0.000 1.035 148 A HN 0.249 nan 8.150 nan 0.000 0.491 149 N N 0.662 119.551 118.700 0.314 0.000 2.458 149 N HA 0.400 5.139 4.740 -0.002 0.000 0.270 149 N C -1.147 174.614 175.510 0.419 0.000 1.102 149 N CA -0.250 53.032 53.050 0.386 0.000 0.967 149 N CB 1.208 39.916 38.487 0.368 0.000 1.078 149 N HN 0.352 nan 8.380 nan 0.000 0.471 150 V N 4.644 124.801 119.914 0.404 0.000 2.378 150 V HA 0.361 4.480 4.120 -0.002 0.000 0.288 150 V C -0.014 176.250 176.094 0.284 0.000 1.016 150 V CA -0.566 61.922 62.300 0.313 0.000 0.840 150 V CB 1.141 33.040 31.823 0.127 0.000 0.994 150 V HN 0.585 nan 8.190 nan 0.000 0.431 151 I N 6.046 126.810 120.570 0.323 0.000 2.354 151 I HA 0.491 4.660 4.170 -0.002 0.000 0.292 151 I C -0.306 175.955 176.117 0.241 0.000 0.989 151 I CA -0.286 61.178 61.300 0.274 0.000 1.188 151 I CB 1.629 39.769 38.000 0.234 0.000 1.342 151 I HN 0.455 nan 8.210 nan 0.000 0.457 152 M N 7.801 127.515 119.600 0.190 0.000 2.093 152 M HA 0.457 4.936 4.480 -0.002 0.000 0.297 152 M C -1.131 175.235 176.300 0.111 0.000 0.938 152 M CA -0.332 55.071 55.300 0.171 0.000 0.920 152 M CB 1.832 34.536 32.600 0.173 0.000 1.517 152 M HN 0.341 nan 8.290 nan 0.000 0.427 153 L N 3.276 124.551 121.223 0.087 0.000 2.280 153 L HA 0.879 5.218 4.340 -0.002 0.000 0.287 153 L C -0.255 176.678 176.870 0.106 0.000 1.023 153 L CA -0.582 54.303 54.840 0.075 0.000 0.819 153 L CB 1.379 43.459 42.059 0.035 0.000 1.212 153 L HN 0.782 nan 8.230 nan 0.000 0.420 154 A N 2.118 125.041 122.820 0.172 0.000 2.422 154 A HA 0.843 5.162 4.320 -0.002 0.000 0.302 154 A C -0.332 177.492 177.584 0.401 0.000 1.041 154 A CA -0.493 51.673 52.037 0.215 0.000 0.708 154 A CB 1.934 20.971 19.000 0.063 0.000 1.257 154 A HN 0.608 nan 8.150 nan 0.000 0.414 155 T N -0.615 114.125 114.554 0.310 0.000 2.907 155 T HA 0.738 5.087 4.350 -0.002 0.000 0.292 155 T C 0.878 175.782 174.700 0.339 0.000 1.043 155 T CA 0.429 62.708 62.100 0.299 0.000 1.003 155 T CB 1.195 70.130 68.868 0.112 0.000 1.084 155 T HN 2.581 nan 8.240 nan 0.000 0.483 156 G N 2.370 111.337 108.800 0.279 0.000 2.652 156 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.318 156 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.318 156 G C 1.173 176.300 174.900 0.378 0.000 1.295 156 G CA 1.799 47.053 45.100 0.256 0.000 0.999 156 G HN 2.057 nan 8.290 nan 0.000 0.548 157 T N -0.862 113.863 114.554 0.284 0.000 3.163 157 T HA 0.293 4.641 4.350 -0.002 0.000 0.260 157 T C 2.333 177.192 174.700 0.265 0.000 1.156 157 T CA 1.328 63.592 62.100 0.273 0.000 1.072 157 T CB -0.288 68.741 68.868 0.268 0.000 0.937 157 T HN 1.654 nan 8.240 nan 0.000 0.528 158 G N 1.619 110.578 108.800 0.266 0.000 2.479 158 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.220 158 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.220 158 G C 1.256 176.186 174.900 0.050 0.000 1.115 158 G CA 0.529 45.743 45.100 0.189 0.000 0.757 158 G HN 0.623 nan 8.290 nan 0.000 0.560 159 I N 0.722 121.274 120.570 -0.029 0.000 3.176 159 I HA 0.112 4.281 4.170 -0.002 0.000 0.275 159 I C 2.802 178.744 176.117 -0.292 0.000 1.298 159 I CA 0.743 61.868 61.300 -0.292 0.000 1.445 159 I CB 0.050 37.617 38.000 -0.721 0.000 1.075 159 I HN 0.198 nan 8.210 nan 0.000 0.482 160 A N 2.429 125.160 122.820 -0.149 0.000 1.873 160 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 160 A C -0.115 177.249 177.584 -0.367 0.000 1.193 160 A CA 2.088 54.008 52.037 -0.195 0.000 0.629 160 A CB -2.096 16.881 19.000 -0.039 0.000 0.826 160 A HN 0.407 nan 8.150 nan 0.000 0.447 161 P HA -0.073 nan 4.420 nan 0.000 0.233 161 P C 1.314 177.897 177.300 -1.196 0.000 1.167 161 P CA 0.790 63.492 63.100 -0.662 0.000 0.770 161 P CB -0.100 31.290 31.700 -0.516 0.000 0.837 162 M N -0.542 118.563 119.600 -0.825 0.000 2.156 162 M HA -0.028 4.450 4.480 -0.002 0.000 0.264 162 M C 2.390 178.350 176.300 -0.567 0.000 1.067 162 M CA 1.229 56.124 55.300 -0.674 0.000 1.131 162 M CB -1.500 30.881 32.600 -0.365 0.000 1.368 162 M HN -0.046 nan 8.290 nan 0.000 0.416 163 R N 0.797 120.869 120.500 -0.712 0.000 2.133 163 R HA -0.209 4.130 4.340 -0.002 0.000 0.245 163 R C 2.418 178.264 176.300 -0.757 0.000 1.137 163 R CA 2.904 58.359 56.100 -1.075 0.000 0.947 163 R CB -0.486 28.903 30.300 -1.518 0.000 0.865 163 R HN 0.606 nan 8.270 nan 0.000 0.437 164 T N -1.491 112.693 114.554 -0.616 0.000 2.708 164 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 164 T C 1.831 176.437 174.700 -0.158 0.000 1.037 164 T CA 1.412 63.305 62.100 -0.345 0.000 1.146 164 T CB -0.684 68.000 68.868 -0.307 0.000 0.865 164 T HN 0.208 nan 8.240 nan 0.000 0.435 165 Y N 1.863 121.963 120.300 -0.334 0.000 2.040 165 Y HA -0.015 4.534 4.550 -0.002 0.000 0.275 165 Y C 2.578 178.256 175.900 -0.370 0.000 1.171 165 Y CA 0.306 58.160 58.100 -0.410 0.000 1.123 165 Y CB -1.400 36.761 38.460 -0.499 0.000 0.963 165 Y HN 0.217 nan 8.280 nan 0.000 0.493 166 L N -2.121 119.055 121.223 -0.077 0.000 2.109 166 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 166 L C 2.528 179.445 176.870 0.079 0.000 1.086 166 L CA 0.884 55.669 54.840 -0.091 0.000 0.760 166 L CB -0.543 41.520 42.059 0.008 0.000 0.910 166 L HN 0.335 nan 8.230 nan 0.000 0.437 167 W N -0.100 121.052 121.300 -0.246 0.000 2.392 167 W HA -0.183 4.476 4.660 -0.002 0.000 0.279 167 W C 2.455 178.866 176.519 -0.179 0.000 1.225 167 W CA 0.435 57.676 57.345 -0.173 0.000 1.233 167 W CB 0.004 29.371 29.460 -0.156 0.000 1.122 167 W HN 0.158 nan 8.180 nan 0.000 0.561 168 R N -0.088 120.407 120.500 -0.008 0.000 2.317 168 R HA 0.048 4.386 4.340 -0.002 0.000 0.208 168 R C 1.736 177.972 176.300 -0.107 0.000 0.914 168 R CA 0.263 56.311 56.100 -0.088 0.000 1.060 168 R CB -0.017 30.174 30.300 -0.182 0.000 1.015 168 R HN 0.166 nan 8.270 nan 0.000 0.498 169 M N -1.524 117.857 119.600 -0.365 0.000 2.538 169 M HA 0.206 4.684 4.480 -0.002 0.000 0.259 169 M C 0.135 175.850 176.300 -0.975 0.000 1.217 169 M CA 0.549 55.366 55.300 -0.805 0.000 1.131 169 M CB 0.737 32.472 32.600 -1.441 0.000 1.382 169 M HN 0.089 nan 8.290 nan 0.000 0.520 170 F N -1.038 118.731 119.950 -0.302 0.000 2.767 170 F HA 0.263 4.789 4.527 -0.002 0.000 0.329 170 F C 0.432 176.097 175.800 -0.225 0.000 0.912 170 F CA -0.681 57.063 58.000 -0.427 0.000 1.115 170 F CB 0.088 38.764 39.000 -0.540 0.000 0.936 170 F HN -0.352 nan 8.300 nan 0.000 0.624 171 K N 3.002 123.348 120.400 -0.088 0.000 2.405 171 K HA -0.110 4.208 4.320 -0.002 0.000 0.276 171 K C 0.914 177.500 176.600 -0.022 0.000 1.099 171 K CA 0.393 56.604 56.287 -0.126 0.000 1.120 171 K CB 0.288 32.666 32.500 -0.203 0.000 0.877 171 K HN 0.154 nan 8.250 nan 0.000 0.472 172 D N 3.426 123.831 120.400 0.008 0.000 2.133 172 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 172 D C 1.460 177.781 176.300 0.035 0.000 0.997 172 D CA 1.667 55.692 54.000 0.042 0.000 0.840 172 D CB 0.342 41.167 40.800 0.042 0.000 0.947 172 D HN 0.588 nan 8.370 nan 0.000 0.452 173 A N 0.629 123.462 122.820 0.022 0.000 2.032 173 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 173 A C 2.105 179.737 177.584 0.080 0.000 1.165 173 A CA 1.489 53.551 52.037 0.042 0.000 0.645 173 A CB -0.258 18.766 19.000 0.041 0.000 0.807 173 A HN 0.225 nan 8.150 nan 0.000 0.453 174 E N -0.648 119.597 120.200 0.075 0.000 2.057 174 E HA -0.030 4.319 4.350 -0.002 0.000 0.190 174 E C 2.233 178.892 176.600 0.098 0.000 0.969 174 E CA 0.341 56.810 56.400 0.116 0.000 0.812 174 E CB -0.350 29.381 29.700 0.051 0.000 0.777 174 E HN 0.550 nan 8.360 nan 0.000 0.455 175 R N 0.688 121.223 120.500 0.059 0.000 2.139 175 R HA -0.119 4.220 4.340 -0.002 0.000 0.243 175 R C 2.043 178.382 176.300 0.065 0.000 1.145 175 R CA 1.322 57.458 56.100 0.059 0.000 0.976 175 R CB -0.194 30.147 30.300 0.068 0.000 0.866 175 R HN 0.057 nan 8.270 nan 0.000 0.449 176 A N -0.344 122.512 122.820 0.061 0.000 2.208 176 A HA 0.168 4.487 4.320 -0.002 0.000 0.209 176 A C 1.738 179.348 177.584 0.043 0.000 1.161 176 A CA 1.071 53.136 52.037 0.046 0.000 0.782 176 A CB 0.169 19.191 19.000 0.036 0.000 0.816 176 A HN 0.353 nan 8.150 nan 0.000 0.477 177 A N -0.829 122.033 122.820 0.070 0.000 2.382 177 A HA 0.242 4.561 4.320 -0.002 0.000 0.228 177 A C 0.414 178.080 177.584 0.137 0.000 1.217 177 A CA -0.232 51.841 52.037 0.059 0.000 0.923 177 A CB 0.217 19.229 19.000 0.020 0.000 0.979 177 A HN 0.320 nan 8.150 nan 0.000 0.515 178 N N 1.151 119.939 118.700 0.146 0.000 2.976 178 N HA 0.192 4.931 4.740 -0.002 0.000 0.255 178 N C -2.382 173.196 175.510 0.112 0.000 1.312 178 N CA -1.043 52.102 53.050 0.158 0.000 0.897 178 N CB 1.502 40.097 38.487 0.180 0.000 1.184 178 N HN 0.230 nan 8.380 nan 0.000 0.497 179 P HA -0.026 nan 4.420 nan 0.000 0.220 179 P C 0.853 178.191 177.300 0.063 0.000 1.152 179 P CA 0.952 64.087 63.100 0.057 0.000 0.812 179 P CB 0.695 32.420 31.700 0.042 0.000 0.792 180 E N -1.899 118.351 120.200 0.084 0.000 2.409 180 E HA -0.089 4.260 4.350 -0.002 0.000 0.198 180 E C -0.052 176.643 176.600 0.158 0.000 1.024 180 E CA 0.621 57.077 56.400 0.093 0.000 0.861 180 E CB -0.369 29.378 29.700 0.078 0.000 0.788 180 E HN 0.271 nan 8.360 nan 0.000 0.521 181 Y N 0.798 121.101 120.300 0.005 0.000 2.475 181 Y HA 0.239 4.788 4.550 -0.002 0.000 0.343 181 Y C -1.396 174.510 175.900 0.011 0.000 1.068 181 Y CA -0.779 57.321 58.100 0.000 0.000 1.307 181 Y CB 0.599 39.036 38.460 -0.038 0.000 1.097 181 Y HN -0.238 nan 8.280 nan 0.000 0.530 182 Q N 6.162 125.805 119.800 -0.262 0.000 2.413 182 Q HA 0.196 4.535 4.340 -0.002 0.000 0.258 182 Q C -1.089 174.727 176.000 -0.307 0.000 1.037 182 Q CA -0.756 54.908 55.803 -0.232 0.000 0.764 182 Q CB 1.833 30.526 28.738 -0.075 0.000 1.217 182 Q HN 0.671 nan 8.270 nan 0.000 0.490 183 F N 3.941 123.526 119.950 -0.608 0.000 2.543 183 F HA 0.017 4.543 4.527 -0.002 0.000 0.375 183 F C 0.825 176.494 175.800 -0.219 0.000 1.075 183 F CA 0.247 57.907 58.000 -0.567 0.000 1.225 183 F CB 0.476 39.089 39.000 -0.645 0.000 1.099 183 F HN 0.316 nan 8.300 nan 0.000 0.561 184 K N 4.262 124.285 120.400 -0.629 0.000 2.706 184 K HA 0.394 4.713 4.320 -0.002 0.000 0.203 184 K C 0.399 176.680 176.600 -0.532 0.000 1.102 184 K CA -0.249 55.793 56.287 -0.407 0.000 1.058 184 K CB 0.545 32.929 32.500 -0.193 0.000 0.779 184 K HN 0.662 nan 8.250 nan 0.000 0.483 185 G N 0.896 108.989 108.800 -1.178 0.000 2.671 185 G HA2 0.480 4.438 3.960 -0.002 0.000 0.275 185 G HA3 0.480 4.438 3.960 -0.002 0.000 0.275 185 G C -1.376 173.394 174.900 -0.217 0.000 1.368 185 G CA -0.564 44.127 45.100 -0.682 0.000 1.044 185 G HN 0.154 nan 8.290 nan 0.000 0.543 186 F N 1.078 121.029 119.950 0.002 0.000 2.450 186 F HA 0.618 5.143 4.527 -0.002 0.000 0.332 186 F C 0.167 176.231 175.800 0.441 0.000 1.093 186 F CA -1.445 56.682 58.000 0.212 0.000 1.003 186 F CB 2.123 41.208 39.000 0.142 0.000 1.151 186 F HN 0.394 nan 8.300 nan 0.000 0.474 187 S N 5.430 120.942 115.700 -0.313 0.000 2.707 187 S HA 0.335 4.803 4.470 -0.002 0.000 0.312 187 S C -1.688 172.771 174.600 -0.236 0.000 1.116 187 S CA -0.602 57.606 58.200 0.014 0.000 1.078 187 S CB 0.753 64.234 63.200 0.468 0.000 0.997 187 S HN 0.699 nan 8.310 nan 0.000 0.477 188 W N 5.064 126.168 121.300 -0.328 0.000 2.278 188 W HA 0.560 5.219 4.660 -0.002 0.000 0.317 188 W C -1.468 175.065 176.519 0.023 0.000 1.030 188 W CA -1.824 55.380 57.345 -0.235 0.000 1.334 188 W CB 1.277 30.683 29.460 -0.091 0.000 1.215 188 W HN 0.668 nan 8.180 nan 0.000 0.405 189 L N 7.050 128.522 121.223 0.415 0.000 2.264 189 L HA 0.488 4.827 4.340 -0.002 0.000 0.289 189 L C -0.923 176.099 176.870 0.253 0.000 1.044 189 L CA -0.420 54.623 54.840 0.338 0.000 0.807 189 L CB 1.376 43.730 42.059 0.493 0.000 1.192 189 L HN 0.061 nan 8.230 nan 0.000 0.425 190 V N 6.439 126.441 119.914 0.145 0.000 2.328 190 V HA 0.324 4.443 4.120 -0.002 0.000 0.278 190 V C -0.531 175.747 176.094 0.308 0.000 1.021 190 V CA -0.471 61.923 62.300 0.156 0.000 0.838 190 V CB 0.878 32.688 31.823 -0.021 0.000 0.999 190 V HN 0.554 nan 8.190 nan 0.000 0.447 191 F N 4.219 124.295 119.950 0.209 0.000 2.388 191 F HA 0.766 5.291 4.527 -0.002 0.000 0.358 191 F C 0.667 176.585 175.800 0.196 0.000 1.122 191 F CA -1.609 56.525 58.000 0.224 0.000 1.056 191 F CB 1.298 40.488 39.000 0.316 0.000 1.155 191 F HN 0.504 nan 8.300 nan 0.000 0.461 192 G N 5.788 114.698 108.800 0.183 0.000 2.319 192 G HA2 0.564 4.522 3.960 -0.002 0.000 0.308 192 G HA3 0.564 4.522 3.960 -0.002 0.000 0.308 192 G C -1.370 173.388 174.900 -0.237 0.000 1.117 192 G CA -0.421 44.677 45.100 -0.003 0.000 0.903 192 G HN 0.823 nan 8.290 nan 0.000 0.436 193 V N 0.507 120.261 119.914 -0.266 0.000 3.178 193 V HA 0.657 4.776 4.120 -0.002 0.000 0.302 193 V C -2.200 173.805 176.094 -0.148 0.000 1.262 193 V CA -1.914 60.212 62.300 -0.290 0.000 1.030 193 V CB 2.217 33.717 31.823 -0.538 0.000 1.074 193 V HN 0.401 nan 8.190 nan 0.000 0.438 194 P HA 0.031 nan 4.420 nan 0.000 0.216 194 P C 0.566 177.821 177.300 -0.076 0.000 1.153 194 P CA 1.789 64.864 63.100 -0.042 0.000 0.844 194 P CB 0.104 31.795 31.700 -0.015 0.000 0.787 195 T N -5.751 108.739 114.554 -0.108 0.000 2.906 195 T HA 0.385 4.734 4.350 -0.002 0.000 0.295 195 T C 1.014 175.625 174.700 -0.148 0.000 1.061 195 T CA -0.429 61.610 62.100 -0.102 0.000 1.000 195 T CB 1.166 69.992 68.868 -0.070 0.000 1.103 195 T HN -0.261 nan 8.240 nan 0.000 0.486 196 T N 2.599 117.075 114.554 -0.131 0.000 2.592 196 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 196 T C -0.745 173.877 174.700 -0.129 0.000 1.060 196 T CA 2.135 64.147 62.100 -0.147 0.000 1.167 196 T CB -1.098 67.718 68.868 -0.087 0.000 0.863 196 T HN 0.687 nan 8.240 nan 0.000 0.431 197 P HA 0.095 nan 4.420 nan 0.000 0.245 197 P C 0.235 177.490 177.300 -0.075 0.000 1.212 197 P CA 0.808 63.869 63.100 -0.065 0.000 0.774 197 P CB -0.346 31.329 31.700 -0.041 0.000 0.999 198 N N -0.391 118.246 118.700 -0.106 0.000 2.270 198 N HA 0.164 4.903 4.740 -0.002 0.000 0.198 198 N C 0.328 175.735 175.510 -0.171 0.000 1.117 198 N CA -0.230 52.751 53.050 -0.116 0.000 0.845 198 N CB -0.213 38.206 38.487 -0.113 0.000 0.980 198 N HN 0.116 nan 8.380 nan 0.000 0.486 199 I N 2.132 122.593 120.570 -0.182 0.000 2.471 199 I HA -0.018 4.151 4.170 -0.002 0.000 0.294 199 I C -0.020 176.143 176.117 0.077 0.000 1.123 199 I CA 0.000 61.214 61.300 -0.143 0.000 1.336 199 I CB 0.076 37.931 38.000 -0.241 0.000 1.430 199 I HN -0.011 nan 8.210 nan 0.000 0.533 200 L N 8.280 129.679 121.223 0.293 0.000 2.477 200 L HA -0.021 4.318 4.340 -0.002 0.000 0.272 200 L C -0.046 176.945 176.870 0.202 0.000 1.157 200 L CA 0.100 54.998 54.840 0.097 0.000 0.889 200 L CB -0.357 41.815 42.059 0.189 0.000 1.158 200 L HN 0.633 nan 8.230 nan 0.000 0.473 201 Y N 0.965 121.346 120.300 0.136 0.000 4.134 201 Y HA -0.330 4.219 4.550 -0.002 0.000 0.234 201 Y C 1.524 177.562 175.900 0.231 0.000 1.200 201 Y CA 0.854 59.040 58.100 0.144 0.000 1.958 201 Y CB -1.900 36.604 38.460 0.073 0.000 1.605 201 Y HN 0.630 nan 8.280 nan 0.000 0.690 202 K N 0.731 121.306 120.400 0.291 0.000 2.020 202 K HA -0.259 4.060 4.320 -0.002 0.000 0.212 202 K C 1.633 178.401 176.600 0.281 0.000 1.050 202 K CA 2.385 58.854 56.287 0.303 0.000 0.929 202 K CB -0.066 32.545 32.500 0.185 0.000 0.714 202 K HN 0.349 nan 8.250 nan 0.000 0.443 203 E N 0.775 121.104 120.200 0.215 0.000 2.058 203 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 203 E C 1.895 178.597 176.600 0.170 0.000 0.997 203 E CA 1.967 58.468 56.400 0.169 0.000 0.801 203 E CB -0.056 29.724 29.700 0.133 0.000 0.746 203 E HN 0.502 nan 8.360 nan 0.000 0.450 204 E N -0.135 120.197 120.200 0.220 0.000 2.208 204 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 204 E C 2.029 178.727 176.600 0.163 0.000 0.988 204 E CA 0.298 56.787 56.400 0.147 0.000 0.828 204 E CB 0.010 29.835 29.700 0.209 0.000 0.763 204 E HN 0.215 nan 8.360 nan 0.000 0.478 205 L N 0.697 122.107 121.223 0.312 0.000 2.027 205 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 205 L C 2.253 179.293 176.870 0.283 0.000 1.074 205 L CA 1.215 56.273 54.840 0.364 0.000 0.745 205 L CB -0.173 42.160 42.059 0.458 0.000 0.898 205 L HN 0.062 nan 8.230 nan 0.000 0.433 206 E N 0.020 120.354 120.200 0.224 0.000 2.051 206 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 206 E C 1.932 178.589 176.600 0.095 0.000 0.991 206 E CA 1.278 57.763 56.400 0.141 0.000 0.799 206 E CB -0.116 29.666 29.700 0.136 0.000 0.748 206 E HN 0.390 nan 8.360 nan 0.000 0.449 207 E N 0.812 121.060 120.200 0.081 0.000 2.065 207 E HA -0.273 4.076 4.350 -0.002 0.000 0.201 207 E C 2.064 178.668 176.600 0.008 0.000 1.016 207 E CA 1.562 57.981 56.400 0.032 0.000 0.818 207 E CB -0.325 29.381 29.700 0.011 0.000 0.749 207 E HN 0.269 nan 8.360 nan 0.000 0.453 208 I N 1.058 121.623 120.570 -0.007 0.000 2.053 208 I HA -0.388 3.781 4.170 -0.002 0.000 0.236 208 I C 3.078 179.173 176.117 -0.036 0.000 1.038 208 I CA 2.178 63.438 61.300 -0.066 0.000 1.304 208 I CB -0.639 37.315 38.000 -0.076 0.000 1.023 208 I HN 0.390 nan 8.210 nan 0.000 0.395 209 Q N 0.485 120.357 119.800 0.121 0.000 2.112 209 Q HA -0.310 4.029 4.340 -0.002 0.000 0.206 209 Q C 2.316 178.322 176.000 0.010 0.000 0.987 209 Q CA 1.864 57.722 55.803 0.092 0.000 0.858 209 Q CB -0.216 28.550 28.738 0.047 0.000 0.905 209 Q HN 0.439 nan 8.270 nan 0.000 0.420 210 Q N 0.615 120.421 119.800 0.011 0.000 2.096 210 Q HA -0.245 4.093 4.340 -0.002 0.000 0.208 210 Q C 1.800 177.782 176.000 -0.030 0.000 0.993 210 Q CA 2.165 57.964 55.803 -0.008 0.000 0.862 210 Q CB -0.077 28.663 28.738 0.004 0.000 0.915 210 Q HN 0.206 nan 8.270 nan 0.000 0.416 211 K N -1.304 119.086 120.400 -0.017 0.000 2.459 211 K HA -0.050 4.269 4.320 -0.002 0.000 0.193 211 K C -0.440 176.070 176.600 -0.151 0.000 1.030 211 K CA 0.475 56.738 56.287 -0.040 0.000 1.026 211 K CB 0.227 32.760 32.500 0.056 0.000 0.809 211 K HN 0.096 nan 8.250 nan 0.000 0.504 212 Y N -0.069 120.107 120.300 -0.205 0.000 2.520 212 Y HA 0.236 4.784 4.550 -0.002 0.000 0.339 212 Y C -2.127 173.688 175.900 -0.140 0.000 1.113 212 Y CA -1.813 56.146 58.100 -0.235 0.000 1.255 212 Y CB 1.837 39.923 38.460 -0.623 0.000 1.099 212 Y HN 0.049 nan 8.280 nan 0.000 0.628 213 P HA -0.015 nan 4.420 nan 0.000 0.229 213 P C 0.197 177.525 177.300 0.047 0.000 1.160 213 P CA 1.248 64.347 63.100 -0.002 0.000 0.777 213 P CB 0.638 32.316 31.700 -0.037 0.000 0.814 214 D N -1.573 118.884 120.400 0.095 0.000 2.449 214 D HA 0.055 4.694 4.640 -0.002 0.000 0.210 214 D C 1.247 177.715 176.300 0.280 0.000 1.094 214 D CA 0.291 54.366 54.000 0.125 0.000 0.846 214 D CB 0.076 40.914 40.800 0.063 0.000 1.003 214 D HN 0.046 nan 8.370 nan 0.000 0.504 215 N N -0.925 118.000 118.700 0.374 0.000 2.332 215 N HA 0.166 4.904 4.740 -0.002 0.000 0.190 215 N C -0.720 175.147 175.510 0.595 0.000 1.117 215 N CA -0.021 53.350 53.050 0.534 0.000 0.883 215 N CB 1.046 39.972 38.487 0.732 0.000 1.089 215 N HN -0.041 nan 8.380 nan 0.000 0.480 216 F N 1.064 121.104 119.950 0.150 0.000 2.551 216 F HA 0.553 5.079 4.527 -0.002 0.000 0.316 216 F C -1.011 174.753 175.800 -0.061 0.000 1.089 216 F CA -1.441 56.556 58.000 -0.005 0.000 0.915 216 F CB 1.491 40.432 39.000 -0.098 0.000 1.186 216 F HN -0.340 nan 8.300 nan 0.000 0.456 217 R N 5.924 125.960 120.500 -0.774 0.000 2.483 217 R HA 0.587 4.926 4.340 -0.002 0.000 0.303 217 R C -2.158 173.582 176.300 -0.934 0.000 0.987 217 R CA -0.913 54.734 56.100 -0.755 0.000 0.881 217 R CB 1.520 31.434 30.300 -0.644 0.000 1.177 217 R HN 0.697 nan 8.270 nan 0.000 0.451 218 L N 3.878 124.646 121.223 -0.759 0.000 2.276 218 L HA 0.480 4.819 4.340 -0.002 0.000 0.286 218 L C -1.176 175.514 176.870 -0.300 0.000 1.024 218 L CA 0.221 54.733 54.840 -0.547 0.000 0.826 218 L CB 1.916 43.682 42.059 -0.487 0.000 1.211 218 L HN 0.528 nan 8.230 nan 0.000 0.422 219 T N 4.568 119.092 114.554 -0.051 0.000 2.797 219 T HA 0.488 4.837 4.350 -0.002 0.000 0.279 219 T C -0.939 173.832 174.700 0.118 0.000 0.991 219 T CA -0.127 61.996 62.100 0.039 0.000 0.979 219 T CB 0.639 69.642 68.868 0.225 0.000 0.943 219 T HN 0.229 nan 8.240 nan 0.000 0.444 220 Y N 1.359 121.743 120.300 0.140 0.000 2.361 220 Y HA 0.603 5.152 4.550 -0.002 0.000 0.332 220 Y C 0.270 176.219 175.900 0.081 0.000 1.101 220 Y CA -2.040 56.129 58.100 0.114 0.000 1.137 220 Y CB 1.403 39.913 38.460 0.084 0.000 1.207 220 Y HN 0.752 nan 8.280 nan 0.000 0.463 221 A N 4.925 127.879 122.820 0.224 0.000 2.586 221 A HA 0.659 4.978 4.320 -0.002 0.000 0.320 221 A C -1.142 176.444 177.584 0.003 0.000 1.281 221 A CA -0.484 51.615 52.037 0.102 0.000 0.775 221 A CB -0.687 18.378 19.000 0.108 0.000 1.122 221 A HN 0.607 nan 8.150 nan 0.000 0.470 222 I N 2.444 122.995 120.570 -0.031 0.000 2.307 222 I HA 0.172 4.341 4.170 -0.002 0.000 0.289 222 I C 1.684 177.735 176.117 -0.110 0.000 1.021 222 I CA 0.036 61.280 61.300 -0.094 0.000 1.224 222 I CB 1.662 39.597 38.000 -0.108 0.000 1.376 222 I HN 0.666 nan 8.210 nan 0.000 0.470 223 S N 6.022 121.655 115.700 -0.112 0.000 2.359 223 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 223 S C 1.631 176.120 174.600 -0.186 0.000 1.035 223 S CA 0.969 59.044 58.200 -0.207 0.000 1.018 223 S CB -0.203 62.995 63.200 -0.003 0.000 0.876 223 S HN 0.671 nan 8.310 nan 0.000 0.448 224 R N 0.943 121.386 120.500 -0.095 0.000 2.359 224 R HA 0.310 4.649 4.340 -0.002 0.000 0.231 224 R C 0.924 177.187 176.300 -0.062 0.000 0.913 224 R CA 0.348 56.408 56.100 -0.067 0.000 1.075 224 R CB 0.105 30.384 30.300 -0.034 0.000 1.087 224 R HN 0.629 nan 8.270 nan 0.000 0.515 225 E N -0.132 120.025 120.200 -0.072 0.000 2.603 225 E HA 0.077 4.425 4.350 -0.002 0.000 0.224 225 E C -0.199 176.374 176.600 -0.044 0.000 0.896 225 E CA 0.161 56.531 56.400 -0.050 0.000 1.224 225 E CB 0.992 30.664 29.700 -0.047 0.000 1.206 225 E HN 0.212 nan 8.360 nan 0.000 0.576 226 Q N 0.659 120.420 119.800 -0.065 0.000 2.484 226 Q HA 0.481 4.820 4.340 -0.002 0.000 0.285 226 Q C -0.947 175.003 176.000 -0.083 0.000 1.097 226 Q CA -0.773 54.999 55.803 -0.052 0.000 0.802 226 Q CB 2.565 31.286 28.738 -0.029 0.000 1.444 226 Q HN -0.144 nan 8.270 nan 0.000 0.429 227 K N 0.748 121.113 120.400 -0.059 0.000 2.443 227 K HA 0.439 4.758 4.320 -0.002 0.000 0.251 227 K C -0.963 175.610 176.600 -0.046 0.000 0.972 227 K CA -1.102 55.144 56.287 -0.067 0.000 0.833 227 K CB 1.333 33.804 32.500 -0.048 0.000 1.317 227 K HN 0.666 nan 8.250 nan 0.000 0.441 228 N N 0.092 118.765 118.700 -0.046 0.000 2.445 228 N HA 0.151 4.889 4.740 -0.002 0.000 0.264 228 N C -2.227 173.273 175.510 -0.017 0.000 1.227 228 N CA -1.449 51.586 53.050 -0.024 0.000 0.963 228 N CB 0.114 38.592 38.487 -0.016 0.000 1.188 228 N HN 0.132 nan 8.380 nan 0.000 0.491 229 P HA -0.184 nan 4.420 nan 0.000 0.217 229 P C 0.751 178.045 177.300 -0.010 0.000 1.148 229 P CA 1.591 64.684 63.100 -0.012 0.000 0.834 229 P CB 0.092 31.784 31.700 -0.014 0.000 0.783 230 Q N -1.636 118.159 119.800 -0.008 0.000 2.291 230 Q HA 0.083 4.421 4.340 -0.002 0.000 0.206 230 Q C 1.613 177.610 176.000 -0.005 0.000 0.976 230 Q CA 1.511 57.311 55.803 -0.005 0.000 0.875 230 Q CB -0.822 27.916 28.738 -0.000 0.000 0.927 230 Q HN 0.301 nan 8.270 nan 0.000 0.450 231 G N -1.369 107.425 108.800 -0.010 0.000 2.144 231 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.218 231 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.218 231 G C 0.284 175.175 174.900 -0.015 0.000 0.988 231 G CA -0.380 44.713 45.100 -0.012 0.000 0.659 231 G HN 0.625 nan 8.290 nan 0.000 0.522 232 G N -0.801 107.990 108.800 -0.016 0.000 2.531 232 G HA2 0.632 4.591 3.960 -0.002 0.000 0.313 232 G HA3 0.632 4.591 3.960 -0.002 0.000 0.313 232 G C 0.116 174.969 174.900 -0.078 0.000 1.238 232 G CA -0.824 44.265 45.100 -0.018 0.000 0.994 232 G HN 0.425 nan 8.290 nan 0.000 0.493 233 R N -0.811 119.602 120.500 -0.145 0.000 2.594 233 R HA 0.186 4.525 4.340 -0.002 0.000 0.272 233 R C 0.120 176.138 176.300 -0.470 0.000 1.074 233 R CA -0.543 55.330 56.100 -0.379 0.000 1.105 233 R CB 0.648 30.552 30.300 -0.659 0.000 1.008 233 R HN 0.345 nan 8.270 nan 0.000 0.472 234 M N 4.436 123.800 119.600 -0.393 0.000 2.821 234 M HA 0.141 4.620 4.480 -0.002 0.000 0.305 234 M C -1.589 174.532 176.300 -0.299 0.000 1.466 234 M CA 0.074 55.230 55.300 -0.241 0.000 1.526 234 M CB -0.376 32.159 32.600 -0.109 0.000 1.321 234 M HN 0.325 nan 8.290 nan 0.000 0.492 235 Y N 2.089 122.398 120.300 0.015 0.000 2.432 235 Y HA 0.304 4.853 4.550 -0.002 0.000 0.322 235 Y C 1.413 177.330 175.900 0.027 0.000 1.246 235 Y CA -0.711 57.397 58.100 0.013 0.000 1.268 235 Y CB 0.356 38.819 38.460 0.006 0.000 1.276 235 Y HN 0.608 nan 8.280 nan 0.000 0.499 236 I N 1.027 121.726 120.570 0.215 0.000 2.248 236 I HA -0.366 3.802 4.170 -0.002 0.000 0.248 236 I C 2.300 178.482 176.117 0.109 0.000 1.107 236 I CA 1.637 63.020 61.300 0.138 0.000 1.373 236 I CB -0.159 37.914 38.000 0.122 0.000 1.055 236 I HN 0.762 nan 8.210 nan 0.000 0.418 237 Q N -0.004 119.865 119.800 0.115 0.000 2.170 237 Q HA -0.257 4.081 4.340 -0.002 0.000 0.203 237 Q C 1.387 177.430 176.000 0.072 0.000 0.976 237 Q CA 2.193 58.042 55.803 0.078 0.000 0.858 237 Q CB -0.933 27.846 28.738 0.069 0.000 0.907 237 Q HN 0.557 nan 8.270 nan 0.000 0.433 238 D N 0.420 120.880 120.400 0.101 0.000 2.144 238 D HA -0.075 4.563 4.640 -0.002 0.000 0.200 238 D C 1.969 178.309 176.300 0.065 0.000 0.978 238 D CA 0.867 54.910 54.000 0.071 0.000 0.833 238 D CB 0.106 40.941 40.800 0.058 0.000 0.961 238 D HN 0.100 nan 8.370 nan 0.000 0.470 239 R N 0.283 120.840 120.500 0.095 0.000 2.127 239 R HA 0.066 4.405 4.340 -0.002 0.000 0.217 239 R C 2.140 178.530 176.300 0.150 0.000 1.074 239 R CA 0.287 56.481 56.100 0.157 0.000 0.991 239 R CB -0.527 29.877 30.300 0.174 0.000 0.895 239 R HN 0.203 nan 8.270 nan 0.000 0.450 240 V N 1.233 121.181 119.914 0.057 0.000 2.427 240 V HA -0.174 3.944 4.120 -0.002 0.000 0.248 240 V C 2.527 178.620 176.094 -0.002 0.000 1.051 240 V CA 1.770 64.069 62.300 -0.001 0.000 1.048 240 V CB -0.828 30.984 31.823 -0.018 0.000 0.666 240 V HN 0.243 nan 8.190 nan 0.000 0.456 241 A N 0.777 123.597 122.820 0.000 0.000 1.858 241 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 241 A C 2.301 179.870 177.584 -0.024 0.000 1.190 241 A CA 1.833 53.856 52.037 -0.024 0.000 0.617 241 A CB -0.578 18.410 19.000 -0.019 0.000 0.827 241 A HN 0.698 nan 8.150 nan 0.000 0.443 242 E N -1.089 119.097 120.200 -0.024 0.000 2.333 242 E HA -0.231 4.117 4.350 -0.002 0.000 0.198 242 E C 0.910 177.380 176.600 -0.217 0.000 1.007 242 E CA 1.495 57.825 56.400 -0.115 0.000 0.845 242 E CB -0.249 29.369 29.700 -0.138 0.000 0.766 242 E HN 0.816 nan 8.360 nan 0.000 0.507 243 H N -1.478 117.611 119.070 0.031 0.000 2.784 243 H HA 0.401 4.956 4.556 -0.002 0.000 0.273 243 H C 1.465 176.808 175.328 0.026 0.000 1.112 243 H CA 0.295 56.383 56.048 0.068 0.000 1.162 243 H CB 1.069 30.865 29.762 0.057 0.000 1.586 243 H HN 0.270 nan 8.280 nan 0.000 0.548 244 A N 0.608 123.467 122.820 0.065 0.000 1.940 244 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 244 A C 1.782 179.410 177.584 0.074 0.000 1.176 244 A CA 2.067 54.109 52.037 0.008 0.000 0.631 244 A CB -0.164 18.790 19.000 -0.077 0.000 0.814 244 A HN 0.312 nan 8.150 nan 0.000 0.446 245 D N -0.350 120.109 120.400 0.097 0.000 2.084 245 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 245 D C 1.960 178.392 176.300 0.220 0.000 0.985 245 D CA 1.481 55.569 54.000 0.146 0.000 0.826 245 D CB -0.409 40.454 40.800 0.105 0.000 0.978 245 D HN 0.648 nan 8.370 nan 0.000 0.456 246 E N 0.288 120.639 120.200 0.252 0.000 2.160 246 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 246 E C 2.295 179.106 176.600 0.351 0.000 0.991 246 E CA 0.430 57.030 56.400 0.334 0.000 0.810 246 E CB 0.023 30.037 29.700 0.523 0.000 0.742 246 E HN 0.287 nan 8.360 nan 0.000 0.466 247 L N -0.081 121.305 121.223 0.272 0.000 2.095 247 L HA -0.095 4.244 4.340 -0.002 0.000 0.204 247 L C 2.379 179.433 176.870 0.306 0.000 1.080 247 L CA 0.841 55.814 54.840 0.222 0.000 0.759 247 L CB -0.475 41.617 42.059 0.055 0.000 0.914 247 L HN 0.447 nan 8.230 nan 0.000 0.439 248 W N 1.576 122.906 121.300 0.049 0.000 2.317 248 W HA -0.306 4.353 4.660 -0.002 0.000 0.318 248 W C 2.456 179.019 176.519 0.073 0.000 1.227 248 W CA 1.613 58.975 57.345 0.028 0.000 1.269 248 W CB -0.073 29.365 29.460 -0.036 0.000 1.155 248 W HN 0.287 nan 8.180 nan 0.000 0.484 249 Q N 0.215 120.057 119.800 0.071 0.000 1.985 249 Q HA -0.312 4.027 4.340 -0.002 0.000 0.207 249 Q C 2.180 178.165 176.000 -0.024 0.000 0.996 249 Q CA 2.039 57.813 55.803 -0.047 0.000 0.851 249 Q CB -1.157 27.619 28.738 0.064 0.000 0.921 249 Q HN 0.280 nan 8.270 nan 0.000 0.418 250 L N 0.855 122.151 121.223 0.123 0.000 2.021 250 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 250 L C 2.164 179.120 176.870 0.143 0.000 1.074 250 L CA 1.684 56.636 54.840 0.187 0.000 0.760 250 L CB -0.410 41.864 42.059 0.358 0.000 0.889 250 L HN 0.231 nan 8.230 nan 0.000 0.433 251 I N -1.086 119.563 120.570 0.133 0.000 2.493 251 I HA -0.269 3.900 4.170 -0.002 0.000 0.254 251 I C 2.272 178.344 176.117 -0.075 0.000 1.160 251 I CA 1.019 62.407 61.300 0.147 0.000 1.445 251 I CB -0.220 37.987 38.000 0.345 0.000 1.086 251 I HN 0.226 nan 8.210 nan 0.000 0.433 252 K N 0.195 120.388 120.400 -0.345 0.000 2.288 252 K HA -0.067 4.252 4.320 -0.002 0.000 0.201 252 K C 0.989 177.513 176.600 -0.128 0.000 1.048 252 K CA 0.175 56.211 56.287 -0.417 0.000 0.956 252 K CB -0.108 32.015 32.500 -0.629 0.000 0.746 252 K HN 0.281 nan 8.250 nan 0.000 0.461 253 N N 1.318 119.989 118.700 -0.049 0.000 2.482 253 N HA -0.075 4.664 4.740 -0.002 0.000 0.260 253 N C 0.897 176.432 175.510 0.041 0.000 1.236 253 N CA 0.166 53.223 53.050 0.012 0.000 0.938 253 N CB 1.036 39.554 38.487 0.052 0.000 1.128 253 N HN 0.187 nan 8.380 nan 0.000 0.448 254 Q N 1.847 121.673 119.800 0.042 0.000 2.187 254 Q HA -0.030 4.309 4.340 -0.002 0.000 0.199 254 Q C 0.201 176.238 176.000 0.062 0.000 0.957 254 Q CA 1.208 57.035 55.803 0.041 0.000 0.857 254 Q CB -0.070 28.689 28.738 0.035 0.000 0.929 254 Q HN 0.444 nan 8.270 nan 0.000 0.453 255 K N 1.525 121.985 120.400 0.100 0.000 2.827 255 K HA 0.210 4.529 4.320 -0.002 0.000 0.222 255 K C -0.751 175.992 176.600 0.238 0.000 1.114 255 K CA -0.061 56.325 56.287 0.165 0.000 1.206 255 K CB 0.702 33.292 32.500 0.149 0.000 1.035 255 K HN 0.054 nan 8.250 nan 0.000 0.464 256 T N 0.950 115.608 114.554 0.172 0.000 2.771 256 T HA 0.275 4.624 4.350 -0.002 0.000 0.281 256 T C -0.786 173.991 174.700 0.129 0.000 0.982 256 T CA -0.666 61.574 62.100 0.233 0.000 0.978 256 T CB 0.771 69.766 68.868 0.213 0.000 0.930 256 T HN 0.202 nan 8.240 nan 0.000 0.447 257 H N 0.772 119.989 119.070 0.246 0.000 2.495 257 H HA 0.543 5.098 4.556 -0.002 0.000 0.348 257 H C -0.124 175.310 175.328 0.178 0.000 1.113 257 H CA -0.443 55.730 56.048 0.209 0.000 1.195 257 H CB 1.321 31.190 29.762 0.180 0.000 1.521 257 H HN 0.439 nan 8.280 nan 0.000 0.509 258 T N 3.496 118.125 114.554 0.126 0.000 2.770 258 T HA 0.331 4.680 4.350 -0.002 0.000 0.283 258 T C -0.883 173.635 174.700 -0.303 0.000 0.988 258 T CA -0.641 61.449 62.100 -0.017 0.000 0.957 258 T CB 0.120 68.910 68.868 -0.130 0.000 0.930 258 T HN 0.326 nan 8.240 nan 0.000 0.443 259 Y N 2.550 122.777 120.300 -0.122 0.000 2.352 259 Y HA 0.642 5.191 4.550 -0.002 0.000 0.339 259 Y C 0.259 176.092 175.900 -0.112 0.000 0.992 259 Y CA -1.353 56.698 58.100 -0.083 0.000 1.100 259 Y CB 1.009 39.500 38.460 0.052 0.000 1.192 259 Y HN 0.457 nan 8.280 nan 0.000 0.458 260 I N 3.320 123.886 120.570 -0.007 0.000 2.498 260 I HA 0.565 4.733 4.170 -0.002 0.000 0.290 260 I C -0.966 175.189 176.117 0.062 0.000 1.032 260 I CA -0.722 60.580 61.300 0.003 0.000 1.073 260 I CB 1.911 39.876 38.000 -0.058 0.000 1.251 260 I HN 0.633 nan 8.210 nan 0.000 0.426 261 C N 4.464 123.800 119.300 0.061 0.000 3.171 261 C HA 0.927 5.386 4.460 -0.002 0.000 0.336 261 C C -0.102 174.884 174.990 -0.008 0.000 1.198 261 C CA 0.510 59.565 59.018 0.061 0.000 1.319 261 C CB 0.904 28.711 27.740 0.111 0.000 1.682 261 C HN 1.177 nan 8.230 nan 0.000 0.497 262 G N 3.247 111.929 108.800 -0.196 0.000 2.340 262 G HA2 0.248 4.207 3.960 -0.002 0.000 0.282 262 G HA3 0.248 4.207 3.960 -0.002 0.000 0.282 262 G C -1.689 172.728 174.900 -0.806 0.000 1.312 262 G CA -0.634 44.248 45.100 -0.363 0.000 0.942 262 G HN 1.008 nan 8.290 nan 0.000 0.495 263 L N 0.959 121.879 121.223 -0.505 0.000 2.439 263 L HA 0.406 4.745 4.340 -0.002 0.000 0.269 263 L C 1.534 178.272 176.870 -0.219 0.000 1.179 263 L CA -0.661 53.954 54.840 -0.375 0.000 0.828 263 L CB 0.402 42.363 42.059 -0.164 0.000 1.106 263 L HN 0.437 nan 8.230 nan 0.000 0.467 264 R N 1.195 121.602 120.500 -0.155 0.000 2.774 264 R HA 0.215 4.554 4.340 -0.002 0.000 0.269 264 R C 1.021 177.286 176.300 -0.058 0.000 1.068 264 R CA 0.766 56.816 56.100 -0.082 0.000 1.180 264 R CB 0.298 30.572 30.300 -0.043 0.000 1.077 264 R HN 0.980 nan 8.270 nan 0.000 0.513 265 G N 0.663 109.447 108.800 -0.028 0.000 2.213 265 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.226 265 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.226 265 G C 0.792 175.684 174.900 -0.014 0.000 0.992 265 G CA 0.464 45.550 45.100 -0.023 0.000 0.632 265 G HN 0.652 nan 8.290 nan 0.000 0.511 266 M N 0.027 119.621 119.600 -0.010 0.000 2.419 266 M HA 0.354 4.832 4.480 -0.002 0.000 0.264 266 M C 1.780 178.114 176.300 0.057 0.000 1.082 266 M CA 2.194 57.501 55.300 0.011 0.000 1.119 266 M CB -0.332 32.272 32.600 0.008 0.000 1.398 266 M HN 0.202 nan 8.290 nan 0.000 0.453 267 E N 1.483 121.731 120.200 0.079 0.000 2.077 267 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 267 E C 1.864 178.550 176.600 0.143 0.000 0.989 267 E CA 1.695 58.184 56.400 0.149 0.000 0.800 267 E CB -0.087 29.711 29.700 0.163 0.000 0.746 267 E HN 0.620 nan 8.360 nan 0.000 0.452 268 E N -0.096 120.157 120.200 0.088 0.000 2.002 268 E HA -0.220 4.128 4.350 -0.002 0.000 0.205 268 E C 2.261 178.897 176.600 0.060 0.000 1.020 268 E CA 1.203 57.645 56.400 0.070 0.000 0.856 268 E CB -0.494 29.227 29.700 0.035 0.000 0.788 268 E HN 0.370 nan 8.360 nan 0.000 0.477 269 G N 1.218 110.039 108.800 0.035 0.000 2.503 269 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.221 269 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.221 269 G C 1.576 176.489 174.900 0.022 0.000 1.131 269 G CA 0.898 46.011 45.100 0.022 0.000 0.756 269 G HN 0.189 nan 8.290 nan 0.000 0.572 270 I N 0.418 121.021 120.570 0.056 0.000 2.394 270 I HA -0.100 4.069 4.170 -0.002 0.000 0.251 270 I C 2.146 178.286 176.117 0.039 0.000 1.136 270 I CA 1.028 62.367 61.300 0.066 0.000 1.425 270 I CB -0.116 37.967 38.000 0.139 0.000 1.079 270 I HN 0.050 nan 8.210 nan 0.000 0.425 271 D N 0.762 121.225 120.400 0.106 0.000 2.162 271 D HA -0.040 4.599 4.640 -0.002 0.000 0.203 271 D C 2.228 178.454 176.300 -0.123 0.000 0.967 271 D CA 1.182 55.261 54.000 0.131 0.000 0.840 271 D CB 0.075 41.076 40.800 0.336 0.000 0.972 271 D HN 0.266 nan 8.370 nan 0.000 0.482 272 A N 0.860 123.643 122.820 -0.062 0.000 1.898 272 A HA -0.025 4.293 4.320 -0.002 0.000 0.216 272 A C 2.278 179.756 177.584 -0.177 0.000 1.181 272 A CA 2.078 54.061 52.037 -0.090 0.000 0.620 272 A CB -0.677 18.299 19.000 -0.039 0.000 0.819 272 A HN 0.222 nan 8.150 nan 0.000 0.442 273 A N -0.199 122.515 122.820 -0.177 0.000 1.898 273 A HA -0.008 4.310 4.320 -0.002 0.000 0.216 273 A C 2.143 179.528 177.584 -0.332 0.000 1.181 273 A CA 1.460 53.382 52.037 -0.192 0.000 0.620 273 A CB -0.589 18.337 19.000 -0.124 0.000 0.819 273 A HN 0.467 nan 8.150 nan 0.000 0.442 274 L N -0.990 119.907 121.223 -0.543 0.000 2.141 274 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 274 L C 2.802 179.057 176.870 -1.024 0.000 1.094 274 L CA 1.184 55.481 54.840 -0.904 0.000 0.763 274 L CB -0.561 40.581 42.059 -1.528 0.000 0.908 274 L HN 0.405 nan 8.230 nan 0.000 0.437 275 S N -0.001 115.185 115.700 -0.856 0.000 2.365 275 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 275 S C 2.178 176.569 174.600 -0.348 0.000 1.039 275 S CA 1.472 59.408 58.200 -0.439 0.000 1.033 275 S CB -0.121 62.971 63.200 -0.179 0.000 0.887 275 S HN 0.495 nan 8.310 nan 0.000 0.447 276 A N 1.039 123.678 122.820 -0.302 0.000 1.908 276 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 276 A C 2.363 179.791 177.584 -0.260 0.000 1.181 276 A CA 1.985 53.891 52.037 -0.219 0.000 0.627 276 A CB -1.178 17.724 19.000 -0.162 0.000 0.818 276 A HN 0.648 nan 8.150 nan 0.000 0.445 277 A N -0.545 122.057 122.820 -0.364 0.000 1.898 277 A HA 0.258 4.577 4.320 -0.002 0.000 0.216 277 A C 2.368 179.566 177.584 -0.643 0.000 1.181 277 A CA 1.864 53.672 52.037 -0.381 0.000 0.620 277 A CB -0.747 18.062 19.000 -0.318 0.000 0.819 277 A HN 1.071 nan 8.150 nan 0.000 0.442 278 A N -0.906 121.329 122.820 -0.975 0.000 2.132 278 A HA 0.504 4.823 4.320 -0.002 0.000 0.213 278 A C 1.940 179.298 177.584 -0.376 0.000 1.154 278 A CA 1.044 52.459 52.037 -1.037 0.000 0.753 278 A CB -0.437 17.744 19.000 -1.365 0.000 0.826 278 A HN 0.939 nan 8.150 nan 0.000 0.469 279 A N -0.798 121.854 122.820 -0.279 0.000 2.302 279 A HA 0.245 4.564 4.320 -0.002 0.000 0.219 279 A C 1.692 179.222 177.584 -0.090 0.000 1.243 279 A CA 0.671 52.628 52.037 -0.134 0.000 0.856 279 A CB -0.209 18.725 19.000 -0.111 0.000 0.893 279 A HN 0.448 nan 8.150 nan 0.000 0.491 280 K N 0.254 120.597 120.400 -0.095 0.000 2.161 280 K HA -0.008 4.311 4.320 -0.002 0.000 0.205 280 K C 1.208 177.814 176.600 0.009 0.000 1.035 280 K CA 0.948 57.214 56.287 -0.036 0.000 0.970 280 K CB 0.064 32.548 32.500 -0.027 0.000 0.866 280 K HN 0.661 nan 8.250 nan 0.000 0.461 281 E N 0.331 120.557 120.200 0.044 0.000 2.321 281 E HA 0.072 4.421 4.350 -0.002 0.000 0.189 281 E C 0.209 176.857 176.600 0.078 0.000 1.125 281 E CA 0.385 56.835 56.400 0.085 0.000 1.005 281 E CB 0.014 29.806 29.700 0.154 0.000 1.140 281 E HN 0.418 nan 8.360 nan 0.000 0.457 282 G N 0.517 109.343 108.800 0.044 0.000 2.198 282 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 282 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 282 G C 0.097 175.035 174.900 0.065 0.000 1.025 282 G CA 0.339 45.465 45.100 0.043 0.000 0.769 282 G HN 0.278 nan 8.290 nan 0.000 0.507 283 V N 0.743 120.697 119.914 0.067 0.000 2.532 283 V HA 0.683 4.802 4.120 -0.002 0.000 0.295 283 V C 0.762 176.883 176.094 0.046 0.000 1.041 283 V CA 0.092 62.456 62.300 0.108 0.000 0.926 283 V CB 1.934 33.880 31.823 0.205 0.000 0.992 283 V HN 0.521 nan 8.190 nan 0.000 0.457 284 T N 2.131 116.736 114.554 0.087 0.000 2.781 284 T HA 0.129 4.478 4.350 -0.002 0.000 0.305 284 T C 0.769 175.517 174.700 0.081 0.000 1.001 284 T CA -0.432 61.703 62.100 0.058 0.000 0.950 284 T CB 0.507 69.397 68.868 0.036 0.000 0.955 284 T HN 0.880 nan 8.240 nan 0.000 0.471 285 W N 3.816 125.027 121.300 -0.147 0.000 2.332 285 W HA -0.289 4.370 4.660 -0.002 0.000 0.321 285 W C 2.027 178.487 176.519 -0.098 0.000 1.219 285 W CA 2.037 59.267 57.345 -0.192 0.000 1.277 285 W CB -0.689 28.601 29.460 -0.284 0.000 1.161 285 W HN 0.757 nan 8.180 nan 0.000 0.476 286 S N 1.119 116.663 115.700 -0.260 0.000 2.387 286 S HA -0.277 4.192 4.470 -0.002 0.000 0.230 286 S C 1.256 175.654 174.600 -0.337 0.000 1.035 286 S CA 2.070 60.045 58.200 -0.374 0.000 1.014 286 S CB -0.849 62.275 63.200 -0.127 0.000 0.836 286 S HN 0.288 nan 8.310 nan 0.000 0.466 287 D N 0.497 120.785 120.400 -0.187 0.000 2.077 287 D HA -0.068 4.571 4.640 -0.002 0.000 0.196 287 D C 1.713 177.909 176.300 -0.174 0.000 0.986 287 D CA 1.551 55.466 54.000 -0.141 0.000 0.829 287 D CB -1.038 39.732 40.800 -0.050 0.000 0.983 287 D HN 0.556 nan 8.370 nan 0.000 0.453 288 Y N 1.439 121.606 120.300 -0.223 0.000 2.151 288 Y HA -0.331 4.218 4.550 -0.002 0.000 0.284 288 Y C 2.633 178.277 175.900 -0.427 0.000 1.166 288 Y CA 2.319 60.309 58.100 -0.183 0.000 1.163 288 Y CB -0.111 38.390 38.460 0.067 0.000 0.974 288 Y HN 0.014 nan 8.280 nan 0.000 0.511 289 Q N 0.189 119.595 119.800 -0.656 0.000 2.077 289 Q HA -0.300 4.039 4.340 -0.002 0.000 0.206 289 Q C 1.924 177.534 176.000 -0.650 0.000 0.989 289 Q CA 2.105 57.267 55.803 -1.067 0.000 0.853 289 Q CB -0.113 27.714 28.738 -1.518 0.000 0.907 289 Q HN 0.184 nan 8.270 nan 0.000 0.418 290 K N 1.214 121.340 120.400 -0.456 0.000 2.103 290 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 290 K C 1.639 178.079 176.600 -0.267 0.000 1.048 290 K CA 1.598 57.705 56.287 -0.300 0.000 0.930 290 K CB -0.504 31.862 32.500 -0.222 0.000 0.716 290 K HN 0.449 nan 8.250 nan 0.000 0.444 291 D N 0.553 120.760 120.400 -0.321 0.000 2.087 291 D HA -0.188 4.451 4.640 -0.002 0.000 0.192 291 D C 2.064 178.197 176.300 -0.278 0.000 0.993 291 D CA 0.957 54.753 54.000 -0.340 0.000 0.828 291 D CB -0.351 40.107 40.800 -0.571 0.000 0.968 291 D HN 0.088 nan 8.370 nan 0.000 0.448 292 L N 0.690 121.746 121.223 -0.279 0.000 1.990 292 L HA -0.235 4.104 4.340 -0.002 0.000 0.213 292 L C 2.488 179.329 176.870 -0.049 0.000 1.072 292 L CA 1.603 56.382 54.840 -0.101 0.000 0.755 292 L CB -0.323 41.745 42.059 0.015 0.000 0.889 292 L HN 0.083 nan 8.230 nan 0.000 0.432 293 K N 0.083 120.435 120.400 -0.080 0.000 2.026 293 K HA -0.234 4.084 4.320 -0.002 0.000 0.208 293 K C 2.043 178.598 176.600 -0.074 0.000 1.048 293 K CA 1.536 57.809 56.287 -0.023 0.000 0.929 293 K CB -0.266 32.219 32.500 -0.025 0.000 0.713 293 K HN 0.243 nan 8.250 nan 0.000 0.439 294 K N 1.262 121.600 120.400 -0.103 0.000 2.283 294 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 294 K C 1.951 178.502 176.600 -0.082 0.000 1.048 294 K CA 1.145 57.379 56.287 -0.090 0.000 0.948 294 K CB -0.019 32.419 32.500 -0.103 0.000 0.742 294 K HN 0.125 nan 8.250 nan 0.000 0.458 295 A N 0.608 123.370 122.820 -0.097 0.000 2.067 295 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 295 A C 1.493 179.042 177.584 -0.057 0.000 1.156 295 A CA 0.891 52.880 52.037 -0.080 0.000 0.683 295 A CB -0.381 18.557 19.000 -0.102 0.000 0.808 295 A HN 0.605 nan 8.150 nan 0.000 0.455 296 G N -1.058 107.697 108.800 -0.075 0.000 2.130 296 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 296 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 296 G C 0.626 175.450 174.900 -0.126 0.000 0.999 296 G CA 0.293 45.339 45.100 -0.090 0.000 0.686 296 G HN 0.490 nan 8.290 nan 0.000 0.515 297 R N -1.040 119.382 120.500 -0.131 0.000 2.397 297 R HA 0.185 4.523 4.340 -0.002 0.000 0.241 297 R C 0.038 176.375 176.300 0.063 0.000 0.914 297 R CA -0.202 55.814 56.100 -0.140 0.000 1.071 297 R CB 0.602 30.819 30.300 -0.139 0.000 1.116 297 R HN 0.423 nan 8.270 nan 0.000 0.524 298 W N 2.167 123.275 121.300 -0.320 0.000 2.517 298 W HA 0.245 4.904 4.660 -0.001 0.000 0.301 298 W C -1.566 174.783 176.519 -0.283 0.000 1.002 298 W CA -0.679 56.566 57.345 -0.167 0.000 1.415 298 W CB 0.706 30.114 29.460 -0.086 0.000 1.275 298 W HN 0.101 nan 8.180 nan 0.000 0.413 299 H N 2.607 121.440 119.070 -0.395 0.000 2.488 299 H HA 0.557 5.112 4.556 -0.002 0.000 0.322 299 H C -0.257 174.923 175.328 -0.247 0.000 1.078 299 H CA -0.622 55.264 56.048 -0.271 0.000 1.260 299 H CB 1.723 31.270 29.762 -0.357 0.000 1.425 299 H HN -0.042 nan 8.280 nan 0.000 0.471 300 V N 2.516 122.449 119.914 0.031 0.000 2.709 300 V HA 0.379 4.497 4.120 -0.002 0.000 0.308 300 V C -0.305 175.853 176.094 0.107 0.000 1.062 300 V CA -0.888 61.442 62.300 0.050 0.000 0.901 300 V CB 2.134 34.016 31.823 0.099 0.000 1.003 300 V HN 0.929 nan 8.190 nan 0.000 0.425 301 E N 2.868 123.137 120.200 0.116 0.000 2.649 301 E HA 0.452 4.801 4.350 -0.002 0.000 0.310 301 E C -0.799 175.891 176.600 0.150 0.000 1.036 301 E CA -0.365 56.126 56.400 0.151 0.000 0.772 301 E CB 1.436 31.245 29.700 0.182 0.000 1.513 301 E HN 0.856 nan 8.360 nan 0.000 0.384 302 T N 0.561 115.166 114.554 0.084 0.000 2.940 302 T HA 0.745 5.094 4.350 -0.002 0.000 0.288 302 T C -0.360 174.352 174.700 0.020 0.000 1.033 302 T CA -0.502 61.540 62.100 -0.098 0.000 1.033 302 T CB 0.986 69.792 68.868 -0.103 0.000 1.079 302 T HN 0.402 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.311 120.300 0.018 0.000 2.660 303 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 303 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 303 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758