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 2cnb_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRVLVCGG AGYIGSHFVR ALLRDTNHSV VIVDSLVGTH GKSDHVETRE DATA SEQUENCE NVARKLQQSD GPKPPWADRY AALEVGDVRN EDFLNGVFTR HGPIDAVVHM DATA SEQUENCE CAFLAVGESV RDPLKYYDNN VVGILRLLQA MLLHKCDKII FSSSAAIFGN DATA SEQUENCE PTXXXXXXNA EPIDINAKKS PESPYGESKL IAERMIRDCA EAYGIKGICL DATA SEQUENCE RYFNACGAHE DGDIGEHYQG STHLIPIILG RVMSDIAPDX XXXXXXXXXX DATA SEQUENCE DKRMPIFGTD YPTPDGTCVR DYVHVCDLAS AHILALDYVE KLGPNDKSKY DATA SEQUENCE FSVFNLGTSR GYSVREVIEV ARKTTGHPIP VRECGRREGD PAYLVAASDK DATA SEQUENCE AREVLGWKPK YDTLEAIMET SWKFQRTHPN GYA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.679 174.600 0.132 0.000 1.055 -1 S CA 0.000 58.237 58.200 0.061 0.000 1.107 -1 S CB 0.000 63.242 63.200 0.070 0.000 0.593 0 H N 5.607 124.723 119.070 0.076 0.000 2.848 0 H HA 0.511 5.067 4.556 -0.000 0.000 0.341 0 H C -0.419 175.031 175.328 0.202 0.000 1.060 0 H CA 0.603 56.738 56.048 0.146 0.000 1.444 0 H CB 0.561 30.364 29.762 0.069 0.000 1.446 0 H HN 0.662 nan 8.280 nan 0.000 0.583 1 M N 4.084 123.554 119.600 -0.216 0.000 2.520 1 M HA 0.314 4.794 4.480 -0.000 0.000 0.283 1 M C -0.590 175.451 176.300 -0.431 0.000 1.237 1 M CA -0.721 54.425 55.300 -0.255 0.000 0.885 1 M CB 2.777 35.148 32.600 -0.381 0.000 1.727 1 M HN 0.526 nan 8.290 nan 0.000 0.468 2 R N 1.636 122.016 120.500 -0.200 0.000 2.239 2 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 2 R C -1.267 174.936 176.300 -0.162 0.000 0.988 2 R CA -0.519 55.496 56.100 -0.142 0.000 0.859 2 R CB 0.921 31.214 30.300 -0.012 0.000 1.148 2 R HN 0.344 nan 8.270 nan 0.000 0.482 3 V N 4.885 124.683 119.914 -0.192 0.000 2.394 3 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 3 V C -0.236 175.769 176.094 -0.149 0.000 1.031 3 V CA -0.951 61.253 62.300 -0.160 0.000 0.881 3 V CB 1.418 33.146 31.823 -0.158 0.000 0.982 3 V HN 0.481 nan 8.190 nan 0.000 0.451 4 L N 7.280 128.407 121.223 -0.159 0.000 2.276 4 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 4 L C -0.292 176.532 176.870 -0.076 0.000 1.061 4 L CA 0.215 54.935 54.840 -0.199 0.000 0.807 4 L CB 1.428 43.257 42.059 -0.383 0.000 1.177 4 L HN 0.436 nan 8.230 nan 0.000 0.429 5 V N 5.123 125.002 119.914 -0.058 0.000 2.304 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 5 V C -0.072 176.017 176.094 -0.010 0.000 1.018 5 V CA -0.668 61.651 62.300 0.032 0.000 0.814 5 V CB 0.577 32.454 31.823 0.090 0.000 1.021 5 V HN 0.904 nan 8.190 nan 0.000 0.440 6 C N 3.539 122.826 119.300 -0.020 0.000 2.585 6 C HA 0.581 5.041 4.460 -0.000 0.000 0.406 6 C C 1.674 176.598 174.990 -0.111 0.000 1.312 6 C CA 0.476 59.446 59.018 -0.080 0.000 1.924 6 C CB -0.300 27.349 27.740 -0.151 0.000 2.578 6 C HN 1.336 nan 8.230 nan 0.000 0.580 7 G N 2.431 111.184 108.800 -0.078 0.000 2.153 7 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.252 7 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.252 7 G C 0.920 175.818 174.900 -0.003 0.000 0.994 7 G CA 0.496 45.563 45.100 -0.054 0.000 0.698 7 G HN 1.318 nan 8.290 nan 0.000 0.521 8 G N -0.141 108.660 108.800 0.000 0.000 2.625 8 G HA2 0.305 4.265 3.960 -0.000 0.000 0.214 8 G HA3 0.305 4.265 3.960 -0.000 0.000 0.214 8 G C 1.464 176.372 174.900 0.012 0.000 1.132 8 G CA 1.695 46.805 45.100 0.016 0.000 0.782 8 G HN 1.588 nan 8.290 nan 0.000 0.538 9 A N -0.068 122.770 122.820 0.030 0.000 2.308 9 A HA 0.594 4.914 4.320 -0.000 0.000 0.217 9 A C 1.512 179.228 177.584 0.219 0.000 1.216 9 A CA 0.617 52.704 52.037 0.084 0.000 0.864 9 A CB 0.013 19.043 19.000 0.050 0.000 0.902 9 A HN 0.453 nan 8.150 nan 0.000 0.499 10 G N -2.209 106.674 108.800 0.138 0.000 2.563 10 G HA2 0.295 4.255 3.960 -0.000 0.000 0.283 10 G HA3 0.295 4.255 3.960 -0.000 0.000 0.283 10 G C 0.668 175.688 174.900 0.199 0.000 1.309 10 G CA 0.031 45.224 45.100 0.155 0.000 1.022 10 G HN 0.206 nan 8.290 nan 0.000 0.501 11 Y N 0.031 120.376 120.300 0.075 0.000 1.977 11 Y HA -0.259 4.291 4.550 -0.000 0.000 0.264 11 Y C 2.621 178.605 175.900 0.141 0.000 1.167 11 Y CA 2.198 60.350 58.100 0.088 0.000 1.102 11 Y CB -0.564 37.915 38.460 0.032 0.000 0.948 11 Y HN 0.283 nan 8.280 nan 0.000 0.489 12 I N -0.007 120.436 120.570 -0.212 0.000 2.226 12 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 12 I C 2.694 178.749 176.117 -0.103 0.000 1.100 12 I CA 1.291 62.378 61.300 -0.355 0.000 1.374 12 I CB -1.191 36.608 38.000 -0.336 0.000 1.057 12 I HN 0.442 nan 8.210 nan 0.000 0.413 13 G N 0.513 109.313 108.800 -0.000 0.000 2.491 13 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 13 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 13 G C 1.743 176.673 174.900 0.049 0.000 1.180 13 G CA 1.158 46.292 45.100 0.056 0.000 0.774 13 G HN 0.372 nan 8.290 nan 0.000 0.562 14 S N 0.385 116.109 115.700 0.039 0.000 2.374 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 14 S C 2.041 176.549 174.600 -0.153 0.000 1.037 14 S CA 1.819 59.987 58.200 -0.054 0.000 1.024 14 S CB -0.456 62.728 63.200 -0.027 0.000 0.861 14 S HN 0.635 nan 8.310 nan 0.000 0.456 15 H N -0.455 118.558 119.070 -0.095 0.000 2.389 15 H HA 0.050 4.606 4.556 0.000 0.000 0.299 15 H C 1.779 177.083 175.328 -0.040 0.000 1.081 15 H CA 1.383 57.380 56.048 -0.086 0.000 1.345 15 H CB -0.312 29.366 29.762 -0.139 0.000 1.393 15 H HN 0.399 nan 8.280 nan 0.000 0.520 16 F N 0.820 120.703 119.950 -0.111 0.000 2.146 16 F HA -0.159 4.368 4.527 0.000 0.000 0.298 16 F C 2.060 177.793 175.800 -0.112 0.000 1.096 16 F CA 0.771 58.672 58.000 -0.164 0.000 1.275 16 F CB -0.780 38.057 39.000 -0.272 0.000 1.008 16 F HN -0.066 nan 8.300 nan 0.000 0.480 17 V N 1.313 121.058 119.914 -0.281 0.000 2.287 17 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 17 V C 2.654 178.556 176.094 -0.320 0.000 1.053 17 V CA 2.356 64.429 62.300 -0.378 0.000 1.027 17 V CB -0.879 30.809 31.823 -0.224 0.000 0.646 17 V HN 0.350 nan 8.190 nan 0.000 0.447 18 R N 0.388 120.735 120.500 -0.255 0.000 2.096 18 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 18 R C 2.266 178.415 176.300 -0.251 0.000 1.139 18 R CA 2.033 57.965 56.100 -0.279 0.000 0.952 18 R CB -0.601 29.488 30.300 -0.352 0.000 0.854 18 R HN 0.476 nan 8.270 nan 0.000 0.436 19 A N 0.753 123.467 122.820 -0.177 0.000 1.933 19 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 19 A C 2.207 179.692 177.584 -0.165 0.000 1.175 19 A CA 1.348 53.316 52.037 -0.115 0.000 0.628 19 A CB -0.531 18.478 19.000 0.015 0.000 0.814 19 A HN 0.375 nan 8.150 nan 0.000 0.444 20 L N -0.613 120.429 121.223 -0.303 0.000 1.976 20 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 20 L C 2.626 179.384 176.870 -0.187 0.000 1.071 20 L CA 1.416 56.087 54.840 -0.283 0.000 0.746 20 L CB -0.667 41.107 42.059 -0.474 0.000 0.890 20 L HN 0.386 nan 8.230 nan 0.000 0.432 21 L N -0.639 120.465 121.223 -0.200 0.000 2.021 21 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 21 L C 2.814 179.634 176.870 -0.084 0.000 1.074 21 L CA 1.607 56.367 54.840 -0.133 0.000 0.760 21 L CB -0.596 41.383 42.059 -0.133 0.000 0.889 21 L HN 0.282 nan 8.230 nan 0.000 0.433 22 R N -0.604 119.809 120.500 -0.146 0.000 2.100 22 R HA -0.047 4.293 4.340 -0.000 0.000 0.220 22 R C 0.690 176.971 176.300 -0.032 0.000 1.091 22 R CA 1.025 57.052 56.100 -0.123 0.000 0.986 22 R CB 0.100 30.154 30.300 -0.410 0.000 0.888 22 R HN 0.364 nan 8.270 nan 0.000 0.444 23 D N -0.448 119.916 120.400 -0.060 0.000 2.513 23 D HA 0.043 4.683 4.640 -0.000 0.000 0.222 23 D C 0.103 176.367 176.300 -0.060 0.000 1.210 23 D CA 0.266 54.248 54.000 -0.031 0.000 0.825 23 D CB 1.039 41.828 40.800 -0.018 0.000 1.037 23 D HN 0.168 nan 8.370 nan 0.000 0.506 24 T N -2.826 111.667 114.554 -0.102 0.000 2.865 24 T HA 0.415 4.765 4.350 -0.000 0.000 0.294 24 T C 0.149 174.731 174.700 -0.197 0.000 1.119 24 T CA -0.826 61.143 62.100 -0.218 0.000 1.007 24 T CB 1.458 70.132 68.868 -0.322 0.000 1.225 24 T HN -0.236 nan 8.240 nan 0.000 0.515 25 N N -0.459 118.073 118.700 -0.280 0.000 2.235 25 N HA 0.120 4.860 4.740 -0.000 0.000 0.209 25 N C -0.276 175.187 175.510 -0.079 0.000 1.122 25 N CA -0.395 52.591 53.050 -0.107 0.000 0.845 25 N CB 0.022 38.499 38.487 -0.018 0.000 1.004 25 N HN 0.484 nan 8.380 nan 0.000 0.499 26 H N 0.576 119.555 119.070 -0.152 0.000 2.771 26 H HA 0.172 4.728 4.556 -0.000 0.000 0.364 26 H C 0.210 175.379 175.328 -0.265 0.000 1.133 26 H CA 0.049 55.907 56.048 -0.318 0.000 1.423 26 H CB 0.767 30.387 29.762 -0.237 0.000 1.425 26 H HN -0.023 nan 8.280 nan 0.000 0.606 27 S N 1.626 117.216 115.700 -0.184 0.000 2.480 27 S HA 0.332 4.802 4.470 -0.000 0.000 0.286 27 S C -0.051 174.473 174.600 -0.126 0.000 1.180 27 S CA -0.836 57.312 58.200 -0.087 0.000 1.075 27 S CB 1.088 64.314 63.200 0.042 0.000 0.996 27 S HN 0.275 nan 8.310 nan 0.000 0.487 28 V N 4.054 123.884 119.914 -0.139 0.000 2.398 28 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 28 V C -0.394 175.610 176.094 -0.149 0.000 1.026 28 V CA -0.660 61.545 62.300 -0.158 0.000 0.868 28 V CB 1.516 33.229 31.823 -0.183 0.000 0.982 28 V HN 0.684 nan 8.190 nan 0.000 0.443 29 V N 6.301 126.106 119.914 -0.182 0.000 2.378 29 V HA 0.490 4.610 4.120 -0.000 0.000 0.288 29 V C -0.144 175.823 176.094 -0.212 0.000 1.016 29 V CA -0.459 61.689 62.300 -0.254 0.000 0.840 29 V CB 1.658 33.233 31.823 -0.413 0.000 0.994 29 V HN 0.686 nan 8.190 nan 0.000 0.431 30 I N 4.958 125.425 120.570 -0.172 0.000 2.312 30 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 30 I C -0.039 176.019 176.117 -0.098 0.000 1.031 30 I CA -0.393 60.838 61.300 -0.114 0.000 1.293 30 I CB 1.668 39.615 38.000 -0.088 0.000 1.403 30 I HN 0.426 nan 8.210 nan 0.000 0.484 31 V N 7.269 127.142 119.914 -0.069 0.000 2.334 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.267 31 V C -0.738 175.384 176.094 0.047 0.000 1.040 31 V CA 0.177 62.493 62.300 0.027 0.000 0.866 31 V CB 1.097 32.940 31.823 0.034 0.000 1.019 31 V HN 0.715 nan 8.190 nan 0.000 0.468 32 D N 3.328 123.762 120.400 0.056 0.000 2.645 32 D HA 0.375 5.015 4.640 -0.000 0.000 0.228 32 D C 0.524 176.831 176.300 0.012 0.000 1.148 32 D CA 0.222 54.236 54.000 0.022 0.000 0.860 32 D CB 2.863 43.667 40.800 0.007 0.000 1.548 32 D HN 0.531 nan 8.370 nan 0.000 0.460 33 S N 1.637 117.330 115.700 -0.012 0.000 2.512 33 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 33 S C 1.489 176.080 174.600 -0.016 0.000 1.006 33 S CA 0.161 58.336 58.200 -0.041 0.000 0.915 33 S CB -0.080 63.088 63.200 -0.053 0.000 0.824 33 S HN 0.630 nan 8.310 nan 0.000 0.497 34 L N -0.582 120.645 121.223 0.008 0.000 5.081 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.423 34 L C 1.567 178.451 176.870 0.025 0.000 1.019 34 L CA 0.503 55.360 54.840 0.029 0.000 1.223 34 L CB -2.379 39.699 42.059 0.031 0.000 1.940 34 L HN 0.349 nan 8.230 nan 0.000 0.675 35 V N 1.029 120.960 119.914 0.028 0.000 2.380 35 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 35 V C 2.060 178.169 176.094 0.024 0.000 1.063 35 V CA 2.772 65.103 62.300 0.053 0.000 1.055 35 V CB -0.199 31.699 31.823 0.126 0.000 0.657 35 V HN 0.581 nan 8.190 nan 0.000 0.455 36 G N -1.224 107.593 108.800 0.027 0.000 3.088 36 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 36 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 36 G C 0.964 175.806 174.900 -0.097 0.000 1.173 36 G CA 0.865 45.957 45.100 -0.013 0.000 0.779 36 G HN 0.713 nan 8.290 nan 0.000 0.540 37 T N -2.928 111.574 114.554 -0.087 0.000 3.442 37 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 37 T C 0.626 175.343 174.700 0.029 0.000 1.007 37 T CA -0.408 61.673 62.100 -0.031 0.000 0.962 37 T CB -0.573 68.361 68.868 0.108 0.000 1.187 37 T HN 0.405 nan 8.240 nan 0.000 0.490 38 H N 1.036 120.151 119.070 0.074 0.000 2.636 38 H HA -0.238 4.318 4.556 -0.000 0.000 0.312 38 H C 1.670 177.031 175.328 0.057 0.000 1.106 38 H CA 1.250 57.334 56.048 0.060 0.000 1.139 38 H CB -1.904 27.893 29.762 0.058 0.000 1.423 38 H HN 1.098 nan 8.280 nan 0.000 0.407 39 G N -0.546 108.319 108.800 0.109 0.000 2.175 39 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 39 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 39 G C 0.328 175.279 174.900 0.085 0.000 0.979 39 G CA 0.994 46.142 45.100 0.080 0.000 0.663 39 G HN 0.456 nan 8.290 nan 0.000 0.533 40 K N 0.181 120.654 120.400 0.122 0.000 2.118 40 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 40 K C 0.700 177.373 176.600 0.123 0.000 0.961 40 K CA -0.000 56.357 56.287 0.117 0.000 0.876 40 K CB 1.723 34.313 32.500 0.150 0.000 1.077 40 K HN 0.532 nan 8.250 nan 0.000 0.440 41 S N -0.526 115.205 115.700 0.051 0.000 2.902 41 S HA 0.110 4.580 4.470 -0.000 0.000 0.250 41 S C -0.019 174.488 174.600 -0.156 0.000 1.046 41 S CA -0.460 57.697 58.200 -0.072 0.000 1.069 41 S CB 0.051 63.188 63.200 -0.104 0.000 0.967 41 S HN 0.387 nan 8.310 nan 0.000 0.530 42 D N 2.707 123.097 120.400 -0.017 0.000 2.144 42 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 42 D C 1.871 178.099 176.300 -0.120 0.000 0.984 42 D CA 1.486 55.467 54.000 -0.032 0.000 0.834 42 D CB -0.304 40.531 40.800 0.058 0.000 0.955 42 D HN 0.837 nan 8.370 nan 0.000 0.465 43 H N 0.161 119.027 119.070 -0.340 0.000 2.529 43 H HA 0.061 4.617 4.556 -0.000 0.000 0.277 43 H C 0.630 175.794 175.328 -0.272 0.000 0.999 43 H CA 0.076 55.856 56.048 -0.447 0.000 1.256 43 H CB -0.653 28.456 29.762 -1.089 0.000 1.402 43 H HN -0.134 nan 8.280 nan 0.000 0.566 44 V N 3.061 122.472 119.914 -0.838 0.000 2.479 44 V HA -0.048 4.072 4.120 -0.000 0.000 0.281 44 V C 0.581 176.516 176.094 -0.266 0.000 1.031 44 V CA 0.019 61.986 62.300 -0.556 0.000 1.038 44 V CB 0.730 32.261 31.823 -0.486 0.000 0.981 44 V HN 0.378 nan 8.190 nan 0.000 0.478 45 E N 3.484 123.570 120.200 -0.190 0.000 2.614 45 E HA 0.055 4.405 4.350 -0.000 0.000 0.321 45 E C 0.858 177.440 176.600 -0.030 0.000 1.354 45 E CA -0.189 56.154 56.400 -0.095 0.000 1.469 45 E CB -0.233 29.415 29.700 -0.087 0.000 1.197 45 E HN 0.916 nan 8.360 nan 0.000 0.497 46 T N -2.493 112.031 114.554 -0.050 0.000 2.732 46 T HA 0.112 4.462 4.350 -0.000 0.000 0.287 46 T C 1.279 175.947 174.700 -0.052 0.000 0.993 46 T CA -0.685 61.404 62.100 -0.019 0.000 0.966 46 T CB 1.584 70.414 68.868 -0.063 0.000 1.047 46 T HN 0.244 nan 8.240 nan 0.000 0.527 47 R N 0.326 120.695 120.500 -0.217 0.000 2.122 47 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 47 R C 1.417 177.566 176.300 -0.251 0.000 1.129 47 R CA 2.527 58.323 56.100 -0.507 0.000 0.925 47 R CB -0.317 29.445 30.300 -0.896 0.000 0.850 47 R HN 1.007 nan 8.270 nan 0.000 0.431 48 E N -4.861 115.240 120.200 -0.164 0.000 4.169 48 E HA -0.160 4.190 4.350 -0.000 0.000 0.434 48 E C 0.031 176.580 176.600 -0.085 0.000 0.508 48 E CA 0.880 57.199 56.400 -0.135 0.000 1.494 48 E CB -1.000 28.604 29.700 -0.161 0.000 1.987 48 E HN 0.384 nan 8.360 nan 0.000 0.316 49 N N -1.844 116.813 118.700 -0.072 0.000 2.142 49 N HA 0.089 4.829 4.740 -0.000 0.000 0.303 49 N C 0.686 176.179 175.510 -0.028 0.000 0.961 49 N CA 0.912 53.931 53.050 -0.050 0.000 0.683 49 N CB 0.424 38.871 38.487 -0.067 0.000 2.023 49 N HN 0.002 nan 8.380 nan 0.000 0.826 50 V N 1.157 121.058 119.914 -0.023 0.000 2.591 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.249 50 V C 2.237 178.336 176.094 0.008 0.000 1.053 50 V CA 1.919 64.228 62.300 0.015 0.000 1.068 50 V CB -0.513 31.347 31.823 0.061 0.000 0.689 50 V HN 0.384 nan 8.190 nan 0.000 0.462 51 A N 0.092 122.897 122.820 -0.025 0.000 1.898 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 51 A C 2.269 179.843 177.584 -0.017 0.000 1.181 51 A CA 1.342 53.362 52.037 -0.027 0.000 0.620 51 A CB -0.429 18.538 19.000 -0.055 0.000 0.819 51 A HN 0.485 nan 8.150 nan 0.000 0.442 52 R N -0.802 119.687 120.500 -0.019 0.000 2.316 52 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 52 R C 1.880 178.182 176.300 0.004 0.000 1.029 52 R CA 1.169 57.264 56.100 -0.009 0.000 1.018 52 R CB -0.085 30.208 30.300 -0.012 0.000 0.888 52 R HN 0.548 nan 8.270 nan 0.000 0.471 53 K N 0.420 120.828 120.400 0.012 0.000 2.214 53 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 53 K C 1.849 178.465 176.600 0.027 0.000 1.049 53 K CA 0.079 56.383 56.287 0.028 0.000 0.978 53 K CB 0.137 32.662 32.500 0.042 0.000 0.842 53 K HN -0.027 nan 8.250 nan 0.000 0.474 54 L N 1.766 123.001 121.223 0.020 0.000 2.131 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 54 L C 2.185 179.055 176.870 0.000 0.000 1.092 54 L CA 1.657 56.502 54.840 0.007 0.000 0.759 54 L CB -0.466 41.593 42.059 0.001 0.000 0.903 54 L HN 0.276 nan 8.230 nan 0.000 0.435 55 Q N 0.564 120.364 119.800 -0.000 0.000 1.742 55 Q HA -0.178 4.162 4.340 -0.000 0.000 0.336 55 Q C 0.511 176.512 176.000 0.001 0.000 0.966 55 Q CA 1.348 57.149 55.803 -0.003 0.000 0.893 55 Q CB -0.615 28.120 28.738 -0.005 0.000 0.927 55 Q HN 0.761 nan 8.270 nan 0.000 0.417 56 Q N 1.552 121.355 119.800 0.004 0.000 2.317 56 Q HA 0.112 4.452 4.340 -0.000 0.000 0.286 56 Q C -0.660 175.347 176.000 0.011 0.000 1.198 56 Q CA 0.445 56.252 55.803 0.007 0.000 0.973 56 Q CB -0.025 28.718 28.738 0.009 0.000 1.207 56 Q HN 0.391 nan 8.270 nan 0.000 0.416 57 S N 2.361 118.065 115.700 0.007 0.000 2.996 57 S HA -0.055 4.415 4.470 -0.000 0.000 0.849 57 S C -1.847 172.756 174.600 0.005 0.000 0.950 57 S CA 0.057 58.262 58.200 0.009 0.000 1.370 57 S CB -0.258 62.953 63.200 0.019 0.000 0.976 57 S HN 1.187 nan 8.310 nan 0.000 0.237 58 D N 2.193 122.594 120.400 0.001 0.000 2.871 58 D HA 0.530 5.170 4.640 -0.000 0.000 0.209 58 D C 0.434 176.729 176.300 -0.008 0.000 1.292 58 D CA -0.062 53.934 54.000 -0.007 0.000 0.869 58 D CB 0.857 41.648 40.800 -0.015 0.000 1.663 58 D HN 0.810 nan 8.370 nan 0.000 0.557 59 G N 1.202 109.994 108.800 -0.012 0.000 3.227 59 G HA2 0.630 4.590 3.960 -0.000 0.000 0.171 59 G HA3 0.630 4.590 3.960 -0.000 0.000 0.171 59 G C -2.243 172.637 174.900 -0.034 0.000 1.463 59 G CA -0.752 44.338 45.100 -0.016 0.000 1.016 59 G HN 0.500 nan 8.290 nan 0.000 0.594 60 P HA 0.273 nan 4.420 nan 0.000 0.286 60 P C -0.569 176.666 177.300 -0.108 0.000 1.321 60 P CA -0.612 62.449 63.100 -0.065 0.000 0.790 60 P CB 1.013 32.677 31.700 -0.059 0.000 0.897 61 K N 6.172 126.508 120.400 -0.107 0.000 2.401 61 K HA -0.033 4.287 4.320 -0.000 0.000 0.267 61 K C -1.630 174.824 176.600 -0.243 0.000 1.140 61 K CA -0.717 55.480 56.287 -0.151 0.000 1.199 61 K CB -0.293 32.141 32.500 -0.110 0.000 0.822 61 K HN 0.348 nan 8.250 nan 0.000 0.488 62 P HA 0.110 nan 4.420 nan 0.000 0.276 62 P C -2.175 174.739 177.300 -0.643 0.000 1.252 62 P CA -1.478 61.197 63.100 -0.708 0.000 0.802 62 P CB 0.697 31.601 31.700 -1.327 0.000 1.035 63 P HA -0.097 nan 4.420 nan 0.000 0.220 63 P C 0.855 178.090 177.300 -0.110 0.000 1.148 63 P CA 1.423 64.385 63.100 -0.228 0.000 0.803 63 P CB -0.361 31.299 31.700 -0.067 0.000 0.782 64 W N -0.960 120.339 121.300 -0.000 0.000 3.405 64 W HA 0.657 5.317 4.660 0.000 0.000 0.300 64 W C 1.543 178.062 176.519 -0.001 0.000 1.286 64 W CA 0.036 57.377 57.345 -0.008 0.000 1.762 64 W CB -1.502 27.950 29.460 -0.013 0.000 1.087 64 W HN -0.124 nan 8.180 nan 0.000 0.703 65 A N 1.154 123.937 122.820 -0.063 0.000 1.972 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 65 A C 1.557 179.191 177.584 0.083 0.000 1.169 65 A CA 1.939 53.967 52.037 -0.017 0.000 0.635 65 A CB -0.481 18.451 19.000 -0.113 0.000 0.810 65 A HN 0.261 nan 8.150 nan 0.000 0.446 66 D N -0.498 119.955 120.400 0.088 0.000 2.349 66 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 66 D C 0.190 176.607 176.300 0.194 0.000 1.063 66 D CA 0.031 54.115 54.000 0.140 0.000 0.847 66 D CB -0.023 40.840 40.800 0.105 0.000 0.933 66 D HN 0.224 nan 8.370 nan 0.000 0.513 67 R N 1.546 122.127 120.500 0.134 0.000 2.370 67 R HA 0.239 4.579 4.340 -0.000 0.000 0.309 67 R C -0.289 176.071 176.300 0.100 0.000 1.059 67 R CA -0.107 56.019 56.100 0.044 0.000 0.981 67 R CB -0.164 30.167 30.300 0.051 0.000 0.972 67 R HN 0.177 nan 8.270 nan 0.000 0.437 68 Y N -1.317 118.983 120.300 0.000 0.000 2.615 68 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 68 Y C -1.305 174.571 175.900 -0.041 0.000 1.089 68 Y CA -1.548 56.537 58.100 -0.024 0.000 1.049 68 Y CB 1.223 39.674 38.460 -0.015 0.000 1.296 68 Y HN 0.562 nan 8.280 nan 0.000 0.470 69 A N 1.645 124.547 122.820 0.136 0.000 2.325 69 A HA 0.891 5.211 4.320 -0.000 0.000 0.333 69 A C -0.356 177.311 177.584 0.139 0.000 1.155 69 A CA -0.525 51.529 52.037 0.029 0.000 0.814 69 A CB 0.576 19.539 19.000 -0.061 0.000 1.206 69 A HN 1.454 nan 8.150 nan 0.000 0.482 70 A N 0.532 123.395 122.820 0.070 0.000 2.371 70 A HA 0.539 4.859 4.320 -0.000 0.000 0.257 70 A C -0.493 177.070 177.584 -0.035 0.000 1.089 70 A CA -0.162 51.917 52.037 0.069 0.000 0.794 70 A CB 0.158 19.199 19.000 0.068 0.000 1.029 70 A HN 1.375 nan 8.150 nan 0.000 0.488 71 L N 1.890 123.108 121.223 -0.009 0.000 2.337 71 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 71 L C -0.666 176.209 176.870 0.009 0.000 1.018 71 L CA -0.126 54.697 54.840 -0.029 0.000 0.876 71 L CB 1.048 43.089 42.059 -0.030 0.000 1.236 71 L HN 0.614 nan 8.230 nan 0.000 0.436 72 E N 4.014 124.205 120.200 -0.016 0.000 2.129 72 E HA 0.233 4.583 4.350 -0.000 0.000 0.283 72 E C -0.738 175.991 176.600 0.215 0.000 1.080 72 E CA -0.151 56.322 56.400 0.122 0.000 0.867 72 E CB 1.667 31.386 29.700 0.031 0.000 1.056 72 E HN 0.269 nan 8.360 nan 0.000 0.404 73 V N 2.860 122.884 119.914 0.183 0.000 2.364 73 V HA 0.739 4.859 4.120 -0.000 0.000 0.272 73 V C 0.673 176.663 176.094 -0.174 0.000 1.036 73 V CA 0.121 62.451 62.300 0.050 0.000 0.880 73 V CB 1.105 32.927 31.823 -0.000 0.000 0.991 73 V HN 0.812 nan 8.190 nan 0.000 0.460 74 G N 3.994 112.589 108.800 -0.342 0.000 2.324 74 G HA2 0.230 4.190 3.960 -0.000 0.000 0.293 74 G HA3 0.230 4.190 3.960 -0.000 0.000 0.293 74 G C -2.033 172.561 174.900 -0.509 0.000 1.297 74 G CA -0.673 43.878 45.100 -0.915 0.000 0.853 74 G HN 0.497 nan 8.290 nan 0.000 0.535 75 D N 0.122 120.262 120.400 -0.433 0.000 2.233 75 D HA 0.390 5.030 4.640 -0.000 0.000 0.240 75 D C 1.957 178.357 176.300 0.167 0.000 1.074 75 D CA 0.061 54.022 54.000 -0.065 0.000 0.838 75 D CB 1.944 42.702 40.800 -0.070 0.000 1.124 75 D HN 0.670 nan 8.370 nan 0.000 0.475 76 V N 3.177 123.212 119.914 0.201 0.000 2.594 76 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 76 V C 2.114 178.321 176.094 0.188 0.000 1.069 76 V CA 1.092 63.540 62.300 0.247 0.000 1.082 76 V CB -0.652 31.293 31.823 0.203 0.000 0.680 76 V HN 0.467 nan 8.190 nan 0.000 0.469 77 R N 1.129 121.703 120.500 0.123 0.000 2.159 77 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 77 R C 1.316 177.680 176.300 0.107 0.000 1.131 77 R CA 1.227 57.383 56.100 0.093 0.000 0.982 77 R CB -0.549 29.785 30.300 0.056 0.000 0.868 77 R HN 0.723 nan 8.270 nan 0.000 0.453 78 N N 1.417 120.204 118.700 0.146 0.000 2.421 78 N HA -0.043 4.697 4.740 -0.000 0.000 0.260 78 N C 0.190 175.834 175.510 0.224 0.000 1.173 78 N CA -0.152 53.003 53.050 0.174 0.000 0.960 78 N CB 0.597 39.187 38.487 0.172 0.000 1.273 78 N HN 0.138 nan 8.380 nan 0.000 0.497 79 E N 1.526 121.808 120.200 0.138 0.000 2.204 79 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 79 E C 0.790 177.454 176.600 0.106 0.000 0.990 79 E CA 0.775 57.236 56.400 0.101 0.000 0.821 79 E CB 0.180 29.914 29.700 0.058 0.000 0.750 79 E HN 0.646 nan 8.360 nan 0.000 0.477 80 D N -0.028 120.450 120.400 0.131 0.000 2.103 80 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 80 D C 1.756 178.153 176.300 0.162 0.000 0.978 80 D CA 0.688 54.763 54.000 0.126 0.000 0.829 80 D CB 0.052 40.925 40.800 0.121 0.000 0.981 80 D HN 0.145 nan 8.370 nan 0.000 0.464 81 F N 1.306 121.293 119.950 0.062 0.000 2.186 81 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 81 F C 1.998 177.853 175.800 0.092 0.000 1.090 81 F CA 0.719 58.759 58.000 0.068 0.000 1.307 81 F CB -0.391 38.641 39.000 0.053 0.000 1.019 81 F HN -0.065 nan 8.300 nan 0.000 0.489 82 L N 1.244 122.393 121.223 -0.124 0.000 2.072 82 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 82 L C 2.122 178.972 176.870 -0.032 0.000 1.079 82 L CA 2.213 56.938 54.840 -0.190 0.000 0.752 82 L CB -1.348 40.764 42.059 0.088 0.000 0.906 82 L HN 0.327 nan 8.230 nan 0.000 0.436 83 N N -0.515 118.200 118.700 0.025 0.000 2.120 83 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 83 N C 1.935 177.493 175.510 0.081 0.000 1.024 83 N CA 1.571 54.683 53.050 0.104 0.000 0.852 83 N CB -0.551 38.024 38.487 0.146 0.000 1.003 83 N HN 0.402 nan 8.380 nan 0.000 0.424 84 G N 0.055 108.866 108.800 0.019 0.000 2.476 84 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 84 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 84 G C 1.558 176.437 174.900 -0.036 0.000 1.164 84 G CA 1.231 46.332 45.100 0.002 0.000 0.768 84 G HN 0.257 nan 8.290 nan 0.000 0.560 85 V N 0.116 119.931 119.914 -0.165 0.000 2.295 85 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 85 V C 2.494 178.543 176.094 -0.074 0.000 1.049 85 V CA 1.707 63.919 62.300 -0.147 0.000 1.024 85 V CB -0.614 30.959 31.823 -0.418 0.000 0.648 85 V HN 0.318 nan 8.190 nan 0.000 0.447 86 F N 0.828 120.612 119.950 -0.278 0.000 2.102 86 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 86 F C 2.573 178.238 175.800 -0.225 0.000 1.105 86 F CA 2.148 59.916 58.000 -0.387 0.000 1.239 86 F CB -0.979 37.408 39.000 -1.021 0.000 0.991 86 F HN 0.127 nan 8.300 nan 0.000 0.474 87 T N -0.432 114.161 114.554 0.065 0.000 2.614 87 T HA -0.185 4.165 4.350 -0.000 0.000 0.263 87 T C 2.023 176.750 174.700 0.046 0.000 1.055 87 T CA 1.433 63.612 62.100 0.131 0.000 1.162 87 T CB -0.428 68.539 68.868 0.164 0.000 0.863 87 T HN 0.095 nan 8.240 nan 0.000 0.414 88 R N 0.348 120.848 120.500 0.000 0.000 2.103 88 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 88 R C 2.135 178.306 176.300 -0.216 0.000 1.142 88 R CA 1.449 57.478 56.100 -0.118 0.000 0.960 88 R CB -0.250 29.947 30.300 -0.171 0.000 0.858 88 R HN 0.578 nan 8.270 nan 0.000 0.439 89 H N -1.201 117.833 119.070 -0.061 0.000 2.652 89 H HA 0.210 4.766 4.556 -0.000 0.000 0.274 89 H C 0.958 176.244 175.328 -0.071 0.000 1.021 89 H CA 0.211 56.215 56.048 -0.073 0.000 1.187 89 H CB 0.558 30.248 29.762 -0.121 0.000 1.505 89 H HN 0.223 nan 8.280 nan 0.000 0.530 90 G N 1.872 110.698 108.800 0.043 0.000 2.508 90 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 90 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 90 G C -2.077 172.854 174.900 0.053 0.000 1.389 90 G CA -0.861 44.265 45.100 0.044 0.000 1.050 90 G HN 0.029 nan 8.290 nan 0.000 0.522 91 P HA 0.268 nan 4.420 nan 0.000 0.276 91 P C -0.235 177.100 177.300 0.059 0.000 1.235 91 P CA -0.479 62.674 63.100 0.089 0.000 0.772 91 P CB 0.873 32.631 31.700 0.096 0.000 0.871 92 I N 3.387 123.983 120.570 0.043 0.000 2.533 92 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 92 I C 1.298 177.434 176.117 0.033 0.000 1.109 92 I CA 0.493 61.776 61.300 -0.030 0.000 1.412 92 I CB 0.176 38.055 38.000 -0.200 0.000 1.396 92 I HN 0.428 nan 8.210 nan 0.000 0.543 93 D N 4.791 125.187 120.400 -0.007 0.000 2.162 93 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 93 D C 0.581 176.880 176.300 -0.002 0.000 0.964 93 D CA 0.975 54.975 54.000 -0.000 0.000 0.847 93 D CB 0.823 41.604 40.800 -0.033 0.000 0.988 93 D HN 0.649 nan 8.370 nan 0.000 0.480 94 A N 0.330 123.133 122.820 -0.029 0.000 2.549 94 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 94 A C -1.099 176.490 177.584 0.009 0.000 1.061 94 A CA -0.541 51.493 52.037 -0.004 0.000 0.690 94 A CB 2.027 21.008 19.000 -0.033 0.000 1.287 94 A HN -0.091 nan 8.150 nan 0.000 0.402 95 V N 1.428 121.380 119.914 0.064 0.000 2.459 95 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 95 V C -0.484 175.686 176.094 0.128 0.000 1.029 95 V CA -0.544 61.813 62.300 0.094 0.000 0.874 95 V CB 1.617 33.539 31.823 0.166 0.000 0.985 95 V HN 0.669 nan 8.190 nan 0.000 0.438 96 V N 4.016 124.016 119.914 0.143 0.000 2.334 96 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 96 V C -0.498 175.696 176.094 0.166 0.000 1.016 96 V CA -0.618 61.777 62.300 0.158 0.000 0.832 96 V CB 1.061 33.011 31.823 0.211 0.000 0.999 96 V HN 0.923 nan 8.190 nan 0.000 0.439 97 H N 5.819 124.940 119.070 0.085 0.000 2.685 97 H HA 0.522 5.078 4.556 -0.000 0.000 0.286 97 H C 0.452 175.769 175.328 -0.019 0.000 1.102 97 H CA -0.363 55.738 56.048 0.089 0.000 1.254 97 H CB 0.967 30.861 29.762 0.221 0.000 1.397 97 H HN 0.647 nan 8.280 nan 0.000 0.473 98 M N 3.525 122.993 119.600 -0.219 0.000 2.347 98 M HA 0.196 4.676 4.480 -0.000 0.000 0.324 98 M C -0.077 176.113 176.300 -0.184 0.000 1.028 98 M CA -0.370 54.844 55.300 -0.142 0.000 0.988 98 M CB 0.121 32.711 32.600 -0.016 0.000 1.528 98 M HN 0.420 nan 8.290 nan 0.000 0.550 99 C N 1.638 120.722 119.300 -0.360 0.000 2.536 99 C HA 0.930 5.390 4.460 -0.000 0.000 0.396 99 C C 0.581 175.468 174.990 -0.171 0.000 1.279 99 C CA -0.785 58.083 59.018 -0.250 0.000 2.148 99 C CB -0.129 27.446 27.740 -0.275 0.000 2.584 99 C HN 0.566 nan 8.230 nan 0.000 0.579 100 A N 1.544 124.275 122.820 -0.149 0.000 2.522 100 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 100 A C -1.415 176.065 177.584 -0.174 0.000 1.039 100 A CA -0.544 51.418 52.037 -0.125 0.000 0.643 100 A CB 0.192 19.238 19.000 0.076 0.000 1.310 100 A HN 0.664 nan 8.150 nan 0.000 0.436 101 F N 0.421 120.324 119.950 -0.078 0.000 2.397 101 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 101 F C 1.165 177.049 175.800 0.140 0.000 1.090 101 F CA -0.386 57.505 58.000 -0.182 0.000 1.065 101 F CB 1.613 40.158 39.000 -0.758 0.000 1.184 101 F HN 0.575 nan 8.300 nan 0.000 0.499 102 L N -0.022 121.430 121.223 0.382 0.000 3.439 102 L HA 0.678 5.018 4.340 -0.000 0.000 0.313 102 L C -0.041 176.756 176.870 -0.122 0.000 1.292 102 L CA -0.460 54.433 54.840 0.088 0.000 1.020 102 L CB 0.295 42.426 42.059 0.119 0.000 1.424 102 L HN 0.460 nan 8.230 nan 0.000 0.612 103 A N 0.468 123.373 122.820 0.142 0.000 2.506 103 A HA 0.521 4.841 4.320 -0.000 0.000 0.320 103 A C 1.250 178.715 177.584 -0.198 0.000 1.424 103 A CA -0.284 51.728 52.037 -0.041 0.000 1.044 103 A CB 0.545 19.560 19.000 0.025 0.000 1.140 103 A HN 0.126 nan 8.150 nan 0.000 0.538 104 V N 3.430 123.182 119.914 -0.271 0.000 2.278 104 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 104 V C 2.763 178.744 176.094 -0.189 0.000 1.062 104 V CA 2.848 65.013 62.300 -0.226 0.000 1.038 104 V CB -1.054 30.698 31.823 -0.119 0.000 0.646 104 V HN 0.914 nan 8.190 nan 0.000 0.447 105 G N -1.321 107.399 108.800 -0.133 0.000 2.421 105 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 105 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 105 G C 1.547 176.360 174.900 -0.145 0.000 1.171 105 G CA 0.871 45.904 45.100 -0.113 0.000 0.775 105 G HN 0.552 nan 8.290 nan 0.000 0.543 106 E N 0.782 120.888 120.200 -0.156 0.000 2.153 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 106 E C 2.764 179.185 176.600 -0.300 0.000 0.988 106 E CA 1.305 57.621 56.400 -0.140 0.000 0.811 106 E CB -0.078 29.615 29.700 -0.011 0.000 0.746 106 E HN 0.565 nan 8.360 nan 0.000 0.466 107 S N -0.377 114.927 115.700 -0.659 0.000 2.383 107 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 107 S C 2.102 176.495 174.600 -0.346 0.000 1.026 107 S CA 1.162 58.796 58.200 -0.945 0.000 0.981 107 S CB -0.506 61.973 63.200 -1.203 0.000 0.818 107 S HN 0.128 nan 8.310 nan 0.000 0.472 108 V N 2.942 122.726 119.914 -0.217 0.000 2.287 108 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 108 V C 2.884 178.944 176.094 -0.057 0.000 1.053 108 V CA 2.316 64.559 62.300 -0.095 0.000 1.027 108 V CB -0.873 30.909 31.823 -0.068 0.000 0.646 108 V HN 0.533 nan 8.190 nan 0.000 0.447 109 R N 0.120 120.580 120.500 -0.067 0.000 2.153 109 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 109 R C 0.683 176.985 176.300 0.003 0.000 1.072 109 R CA 1.144 57.226 56.100 -0.029 0.000 0.990 109 R CB -0.037 30.242 30.300 -0.035 0.000 0.889 109 R HN 0.388 nan 8.270 nan 0.000 0.452 110 D N -0.027 120.382 120.400 0.014 0.000 2.656 110 D HA 0.134 4.774 4.640 -0.000 0.000 0.303 110 D C -1.900 174.492 176.300 0.154 0.000 1.199 110 D CA -2.235 51.814 54.000 0.081 0.000 0.797 110 D CB 1.027 41.880 40.800 0.089 0.000 1.170 110 D HN -0.115 nan 8.370 nan 0.000 0.509 111 P HA -0.104 nan 4.420 nan 0.000 0.218 111 P C 1.915 179.425 177.300 0.351 0.000 1.149 111 P CA 0.396 63.615 63.100 0.198 0.000 0.817 111 P CB 0.701 32.564 31.700 0.272 0.000 0.785 112 L N -0.064 121.342 121.223 0.305 0.000 2.079 112 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 112 L C 2.881 179.916 176.870 0.275 0.000 1.081 112 L CA 1.612 56.627 54.840 0.292 0.000 0.752 112 L CB -0.890 41.277 42.059 0.180 0.000 0.896 112 L HN -0.006 nan 8.230 nan 0.000 0.433 113 K N -0.615 119.938 120.400 0.255 0.000 2.152 113 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 113 K C 2.087 178.844 176.600 0.262 0.000 1.048 113 K CA 1.621 58.047 56.287 0.231 0.000 0.933 113 K CB -0.030 32.563 32.500 0.155 0.000 0.721 113 K HN 0.196 nan 8.250 nan 0.000 0.447 114 Y N -0.916 119.482 120.300 0.163 0.000 2.262 114 Y HA -0.104 4.446 4.550 0.000 0.000 0.295 114 Y C 2.017 177.939 175.900 0.036 0.000 1.121 114 Y CA 1.021 59.190 58.100 0.116 0.000 1.144 114 Y CB -0.530 37.918 38.460 -0.021 0.000 1.043 114 Y HN 0.013 nan 8.280 nan 0.000 0.528 115 Y N 0.345 120.801 120.300 0.260 0.000 2.165 115 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 115 Y C 2.434 178.398 175.900 0.106 0.000 1.155 115 Y CA 1.640 59.828 58.100 0.148 0.000 1.164 115 Y CB -0.676 37.851 38.460 0.111 0.000 0.978 115 Y HN 0.176 nan 8.280 nan 0.000 0.513 116 D N -0.013 120.544 120.400 0.260 0.000 2.081 116 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 116 D C 1.974 178.334 176.300 0.099 0.000 0.986 116 D CA 1.701 55.799 54.000 0.162 0.000 0.837 116 D CB -0.433 40.457 40.800 0.150 0.000 0.985 116 D HN 0.249 nan 8.370 nan 0.000 0.448 117 N N 0.144 118.879 118.700 0.058 0.000 2.058 117 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 117 N C 1.504 176.974 175.510 -0.067 0.000 1.037 117 N CA 1.647 54.636 53.050 -0.102 0.000 0.848 117 N CB -0.283 37.928 38.487 -0.459 0.000 1.021 117 N HN 0.115 nan 8.380 nan 0.000 0.422 118 N N -0.481 118.209 118.700 -0.017 0.000 2.135 118 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 118 N C 1.731 177.300 175.510 0.099 0.000 1.027 118 N CA 1.054 54.137 53.050 0.055 0.000 0.849 118 N CB -0.531 38.003 38.487 0.078 0.000 1.002 118 N HN 0.097 nan 8.380 nan 0.000 0.425 119 V N 0.364 120.338 119.914 0.101 0.000 2.302 119 V HA -0.076 4.044 4.120 -0.000 0.000 0.243 119 V C 2.357 178.485 176.094 0.055 0.000 1.036 119 V CA 0.956 63.306 62.300 0.083 0.000 1.020 119 V CB -0.593 31.309 31.823 0.132 0.000 0.657 119 V HN 0.039 nan 8.190 nan 0.000 0.453 120 V N 1.274 121.228 119.914 0.067 0.000 2.407 120 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 120 V C 2.641 178.767 176.094 0.052 0.000 1.055 120 V CA 2.131 64.461 62.300 0.051 0.000 1.049 120 V CB -1.506 30.350 31.823 0.055 0.000 0.662 120 V HN 0.609 nan 8.190 nan 0.000 0.455 121 G N 0.243 109.086 108.800 0.071 0.000 2.514 121 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 121 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 121 G C 1.577 176.554 174.900 0.129 0.000 1.198 121 G CA 1.273 46.448 45.100 0.125 0.000 0.780 121 G HN 0.452 nan 8.290 nan 0.000 0.565 122 I N 0.692 121.290 120.570 0.047 0.000 2.208 122 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 122 I C 2.464 178.508 176.117 -0.122 0.000 1.097 122 I CA 1.085 62.269 61.300 -0.194 0.000 1.363 122 I CB -0.417 37.428 38.000 -0.259 0.000 1.051 122 I HN 0.170 nan 8.210 nan 0.000 0.413 123 L N 0.489 121.677 121.223 -0.058 0.000 2.127 123 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 123 L C 2.380 179.228 176.870 -0.036 0.000 1.089 123 L CA 1.705 56.516 54.840 -0.048 0.000 0.757 123 L CB -0.724 41.321 42.059 -0.023 0.000 0.899 123 L HN 0.130 nan 8.230 nan 0.000 0.434 124 R N -0.744 119.755 120.500 -0.002 0.000 2.093 124 R HA 0.037 4.377 4.340 -0.000 0.000 0.224 124 R C 2.161 178.465 176.300 0.006 0.000 1.101 124 R CA 0.788 56.895 56.100 0.012 0.000 0.979 124 R CB -1.242 29.093 30.300 0.058 0.000 0.877 124 R HN 0.319 nan 8.270 nan 0.000 0.441 125 L N 0.889 122.135 121.223 0.039 0.000 2.012 125 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 125 L C 2.257 179.115 176.870 -0.020 0.000 1.073 125 L CA 1.627 56.508 54.840 0.068 0.000 0.748 125 L CB -0.997 41.120 42.059 0.096 0.000 0.891 125 L HN 0.145 nan 8.230 nan 0.000 0.431 126 L N -1.134 120.049 121.223 -0.066 0.000 2.141 126 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 126 L C 2.620 179.403 176.870 -0.146 0.000 1.094 126 L CA 0.957 55.742 54.840 -0.092 0.000 0.763 126 L CB -0.374 41.629 42.059 -0.093 0.000 0.908 126 L HN 0.356 nan 8.230 nan 0.000 0.437 127 Q N -0.374 119.344 119.800 -0.136 0.000 2.079 127 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 127 Q C 2.501 178.383 176.000 -0.195 0.000 0.974 127 Q CA 1.497 57.202 55.803 -0.164 0.000 0.840 127 Q CB -0.241 28.430 28.738 -0.112 0.000 0.898 127 Q HN 0.565 nan 8.270 nan 0.000 0.430 128 A N 0.895 123.581 122.820 -0.223 0.000 1.877 128 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 128 A C 2.089 179.367 177.584 -0.509 0.000 1.186 128 A CA 1.534 53.324 52.037 -0.412 0.000 0.620 128 A CB -0.580 18.036 19.000 -0.640 0.000 0.822 128 A HN 0.296 nan 8.150 nan 0.000 0.443 129 M N -1.333 118.051 119.600 -0.360 0.000 2.082 129 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 129 M C 2.138 178.361 176.300 -0.127 0.000 1.069 129 M CA 1.455 56.665 55.300 -0.150 0.000 1.102 129 M CB -0.504 32.091 32.600 -0.009 0.000 1.336 129 M HN 0.387 nan 8.290 nan 0.000 0.404 130 L N 0.252 121.361 121.223 -0.190 0.000 2.012 130 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 130 L C 2.251 179.015 176.870 -0.177 0.000 1.073 130 L CA 1.707 56.415 54.840 -0.221 0.000 0.748 130 L CB -1.108 40.731 42.059 -0.367 0.000 0.891 130 L HN 0.278 nan 8.230 nan 0.000 0.431 131 L N -0.584 120.518 121.223 -0.203 0.000 2.042 131 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 131 L C 1.935 178.615 176.870 -0.317 0.000 1.076 131 L CA 1.871 56.555 54.840 -0.259 0.000 0.749 131 L CB -1.106 40.775 42.059 -0.298 0.000 0.893 131 L HN 0.476 nan 8.230 nan 0.000 0.432 132 H N 0.516 119.476 119.070 -0.183 0.000 2.507 132 H HA 0.092 4.648 4.556 -0.000 0.000 0.294 132 H C 0.071 175.395 175.328 -0.006 0.000 1.064 132 H CA -0.326 55.674 56.048 -0.080 0.000 1.138 132 H CB 0.497 30.220 29.762 -0.065 0.000 1.515 132 H HN 0.051 nan 8.280 nan 0.000 0.547 133 K N 0.107 120.533 120.400 0.043 0.000 3.077 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.264 133 K C -0.107 176.543 176.600 0.084 0.000 1.008 133 K CA 0.223 56.540 56.287 0.049 0.000 0.740 133 K CB -2.557 29.970 32.500 0.045 0.000 1.273 133 K HN 0.387 nan 8.250 nan 0.000 0.477 134 C N 2.149 121.508 119.300 0.098 0.000 2.281 134 C HA 0.398 4.858 4.460 -0.000 0.000 0.325 134 C C 1.125 176.164 174.990 0.081 0.000 1.282 134 C CA -0.196 58.895 59.018 0.123 0.000 1.640 134 C CB 0.447 28.328 27.740 0.235 0.000 2.288 134 C HN 0.553 nan 8.230 nan 0.000 0.507 135 D N 3.457 123.893 120.400 0.060 0.000 2.440 135 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 135 D C -0.027 176.281 176.300 0.012 0.000 1.150 135 D CA 0.140 54.164 54.000 0.040 0.000 0.832 135 D CB 0.068 40.888 40.800 0.034 0.000 0.992 135 D HN 0.594 nan 8.370 nan 0.000 0.502 136 K N 0.463 120.880 120.400 0.027 0.000 2.427 136 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 136 K C -1.322 175.308 176.600 0.050 0.000 0.931 136 K CA -0.765 55.531 56.287 0.014 0.000 0.793 136 K CB 2.901 35.397 32.500 -0.006 0.000 1.211 136 K HN 0.044 nan 8.250 nan 0.000 0.426 137 I N 3.676 124.281 120.570 0.058 0.000 2.644 137 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 137 I C -1.612 174.553 176.117 0.081 0.000 1.180 137 I CA -1.000 60.353 61.300 0.087 0.000 1.040 137 I CB 1.286 39.347 38.000 0.101 0.000 1.255 137 I HN 0.506 nan 8.210 nan 0.000 0.422 138 I N 7.783 128.401 120.570 0.080 0.000 2.362 138 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 138 I C -0.722 175.462 176.117 0.111 0.000 0.994 138 I CA -0.497 60.820 61.300 0.029 0.000 1.158 138 I CB 1.080 39.026 38.000 -0.090 0.000 1.315 138 I HN 0.413 nan 8.210 nan 0.000 0.451 139 F N 4.983 124.900 119.950 -0.056 0.000 2.469 139 F HA 0.448 4.975 4.527 -0.000 0.000 0.332 139 F C 0.439 176.169 175.800 -0.116 0.000 1.103 139 F CA -0.339 57.650 58.000 -0.018 0.000 0.979 139 F CB 1.567 40.550 39.000 -0.028 0.000 1.137 139 F HN 0.371 nan 8.300 nan 0.000 0.463 140 S N 4.577 119.755 115.700 -0.869 0.000 2.498 140 S HA 0.171 4.641 4.470 -0.000 0.000 0.314 140 S C 0.146 173.991 174.600 -1.258 0.000 1.141 140 S CA -0.272 57.366 58.200 -0.937 0.000 1.087 140 S CB 0.184 63.081 63.200 -0.504 0.000 1.178 140 S HN 0.726 nan 8.310 nan 0.000 0.533 141 S N 2.689 117.882 115.700 -0.846 0.000 2.623 141 S HA 0.758 5.228 4.470 -0.000 0.000 0.278 141 S C 0.002 174.328 174.600 -0.456 0.000 1.148 141 S CA -0.510 57.434 58.200 -0.426 0.000 1.028 141 S CB 1.291 64.457 63.200 -0.057 0.000 1.145 141 S HN 0.581 nan 8.310 nan 0.000 0.523 142 S N -1.297 114.233 115.700 -0.283 0.000 2.537 142 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 142 S C 0.349 174.781 174.600 -0.279 0.000 1.148 142 S CA -0.004 58.069 58.200 -0.212 0.000 0.868 142 S CB 0.936 64.098 63.200 -0.064 0.000 1.115 142 S HN 1.115 nan 8.310 nan 0.000 0.461 143 A N 2.851 125.443 122.820 -0.380 0.000 2.125 143 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 143 A C 2.164 179.615 177.584 -0.221 0.000 1.156 143 A CA 1.853 53.589 52.037 -0.501 0.000 0.671 143 A CB -1.164 17.060 19.000 -1.293 0.000 0.794 143 A HN 1.490 nan 8.150 nan 0.000 0.459 144 A N 0.768 123.503 122.820 -0.141 0.000 2.139 144 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 144 A C 1.985 179.480 177.584 -0.148 0.000 1.159 144 A CA 1.451 53.462 52.037 -0.045 0.000 0.662 144 A CB -0.965 18.121 19.000 0.143 0.000 0.796 144 A HN 1.043 nan 8.150 nan 0.000 0.463 145 I N -5.013 115.350 120.570 -0.344 0.000 2.493 145 I HA -0.125 4.045 4.170 -0.000 0.000 0.254 145 I C 2.004 177.879 176.117 -0.402 0.000 1.160 145 I CA 1.336 62.374 61.300 -0.437 0.000 1.445 145 I CB -0.462 37.175 38.000 -0.606 0.000 1.086 145 I HN 0.128 nan 8.210 nan 0.000 0.433 146 F N 2.249 122.171 119.950 -0.047 0.000 2.187 146 F HA 0.337 4.864 4.527 -0.000 0.000 0.295 146 F C 2.149 177.958 175.800 0.015 0.000 1.091 146 F CA 0.751 58.747 58.000 -0.006 0.000 1.308 146 F CB -1.392 37.613 39.000 0.008 0.000 1.030 146 F HN 0.307 nan 8.300 nan 0.000 0.487 147 G N 0.695 109.592 108.800 0.162 0.000 2.591 147 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.278 147 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.278 147 G C -0.164 174.828 174.900 0.153 0.000 1.293 147 G CA -0.177 44.999 45.100 0.126 0.000 0.930 147 G HN 0.306 nan 8.290 nan 0.000 0.562 148 N N 1.713 120.488 118.700 0.125 0.000 2.513 148 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 148 N C -2.102 173.472 175.510 0.106 0.000 1.189 148 N CA -0.729 52.393 53.050 0.121 0.000 0.975 148 N CB 0.377 38.930 38.487 0.110 0.000 1.157 148 N HN 0.360 nan 8.380 nan 0.000 0.465 149 P HA 0.096 nan 4.420 nan 0.000 0.270 149 P C 0.099 177.433 177.300 0.057 0.000 1.223 149 P CA -0.053 63.087 63.100 0.067 0.000 0.785 149 P CB 0.187 31.912 31.700 0.042 0.000 0.923 158 A N 1.630 124.271 122.820 -0.299 0.000 2.277 158 A HA 0.715 5.035 4.320 -0.000 0.000 0.318 158 A C -0.010 177.096 177.584 -0.795 0.000 1.339 158 A CA -0.254 51.392 52.037 -0.651 0.000 0.875 158 A CB 0.403 18.887 19.000 -0.860 0.000 1.158 158 A HN 0.483 nan 8.150 nan 0.000 0.514 159 E N 1.853 121.783 120.200 -0.450 0.000 2.437 159 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 159 E C -3.076 173.615 176.600 0.152 0.000 1.044 159 E CA -2.235 54.117 56.400 -0.080 0.000 0.826 159 E CB 0.523 30.182 29.700 -0.068 0.000 1.358 159 E HN 0.190 nan 8.360 nan 0.000 0.459 160 P HA 0.031 nan 4.420 nan 0.000 0.256 160 P C -0.748 176.565 177.300 0.021 0.000 1.173 160 P CA 0.500 63.650 63.100 0.083 0.000 0.768 160 P CB 0.098 31.805 31.700 0.012 0.000 0.758 161 I N 3.079 123.649 120.570 -0.000 0.000 2.436 161 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 161 I C 1.054 177.070 176.117 -0.168 0.000 1.083 161 I CA 0.114 61.332 61.300 -0.136 0.000 1.372 161 I CB 0.268 38.096 38.000 -0.286 0.000 1.408 161 I HN 0.322 nan 8.210 nan 0.000 0.516 162 D N 4.602 124.921 120.400 -0.135 0.000 2.348 162 D HA 0.222 4.862 4.640 -0.000 0.000 0.249 162 D C 1.480 177.753 176.300 -0.044 0.000 1.110 162 D CA -0.494 53.470 54.000 -0.060 0.000 0.967 162 D CB 1.058 41.849 40.800 -0.015 0.000 1.139 162 D HN 0.509 nan 8.370 nan 0.000 0.466 163 I N -0.841 119.760 120.570 0.052 0.000 2.479 163 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 163 I C 0.587 176.816 176.117 0.187 0.000 1.165 163 I CA 1.321 62.701 61.300 0.133 0.000 1.422 163 I CB -0.305 37.711 38.000 0.028 0.000 1.087 163 I HN 0.148 nan 8.210 nan 0.000 0.441 164 N N 1.253 120.024 118.700 0.120 0.000 2.184 164 N HA 0.363 5.103 4.740 -0.000 0.000 0.206 164 N C 0.643 176.239 175.510 0.143 0.000 1.151 164 N CA 0.452 53.578 53.050 0.126 0.000 0.878 164 N CB 0.551 39.078 38.487 0.068 0.000 1.014 164 N HN 0.464 nan 8.380 nan 0.000 0.512 165 A N 1.092 123.989 122.820 0.128 0.000 2.536 165 A HA 0.004 4.324 4.320 -0.000 0.000 0.234 165 A C 0.755 178.485 177.584 0.244 0.000 1.076 165 A CA -0.086 52.018 52.037 0.111 0.000 0.769 165 A CB 0.184 19.154 19.000 -0.050 0.000 1.020 165 A HN 0.251 nan 8.150 nan 0.000 0.508 166 K N 0.490 120.996 120.400 0.176 0.000 2.527 166 K HA 0.004 4.324 4.320 -0.000 0.000 0.278 166 K C -0.482 176.254 176.600 0.227 0.000 0.981 166 K CA 0.473 56.856 56.287 0.161 0.000 1.009 166 K CB 0.278 32.843 32.500 0.107 0.000 0.895 166 K HN 0.504 nan 8.250 nan 0.000 0.493 167 K N 3.164 123.639 120.400 0.125 0.000 2.357 167 K HA 0.167 4.487 4.320 -0.000 0.000 0.251 167 K C -1.144 175.475 176.600 0.031 0.000 1.069 167 K CA -0.371 55.944 56.287 0.046 0.000 0.994 167 K CB 1.399 33.872 32.500 -0.045 0.000 1.411 167 K HN 0.416 nan 8.250 nan 0.000 0.450 168 S N 3.435 119.167 115.700 0.054 0.000 2.426 168 S HA 0.295 4.765 4.470 -0.000 0.000 0.236 168 S C -2.490 172.131 174.600 0.034 0.000 1.368 168 S CA -1.448 56.777 58.200 0.041 0.000 1.154 168 S CB 0.755 63.989 63.200 0.056 0.000 1.037 168 S HN 0.281 nan 8.310 nan 0.000 0.481 169 P HA 0.150 nan 4.420 nan 0.000 0.266 169 P C 0.453 177.770 177.300 0.028 0.000 1.195 169 P CA 0.095 63.195 63.100 -0.001 0.000 0.768 169 P CB 0.607 32.293 31.700 -0.023 0.000 0.838 170 E N 0.426 120.650 120.200 0.039 0.000 2.476 170 E HA 0.066 4.416 4.350 -0.000 0.000 0.199 170 E C -0.011 176.612 176.600 0.038 0.000 1.021 170 E CA 0.159 56.588 56.400 0.048 0.000 0.907 170 E CB 0.230 29.969 29.700 0.065 0.000 0.974 170 E HN 0.469 nan 8.360 nan 0.000 0.489 171 S N -1.882 113.837 115.700 0.030 0.000 2.569 171 S HA 0.464 4.934 4.470 -0.000 0.000 0.280 171 S C -2.402 172.188 174.600 -0.015 0.000 1.111 171 S CA -1.481 56.724 58.200 0.009 0.000 0.887 171 S CB 1.957 65.168 63.200 0.019 0.000 1.095 171 S HN -0.263 nan 8.310 nan 0.000 0.476 172 P HA -0.066 nan 4.420 nan 0.000 0.222 172 P C 0.979 178.140 177.300 -0.231 0.000 1.147 172 P CA 0.755 63.743 63.100 -0.188 0.000 0.790 172 P CB -0.194 31.360 31.700 -0.243 0.000 0.780 173 Y N 0.759 120.921 120.300 -0.231 0.000 2.200 173 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 173 Y C 2.412 178.290 175.900 -0.036 0.000 1.137 173 Y CA 2.054 60.111 58.100 -0.072 0.000 1.163 173 Y CB -1.047 37.376 38.460 -0.062 0.000 0.988 173 Y HN -0.108 nan 8.280 nan 0.000 0.518 174 G N 0.061 108.791 108.800 -0.116 0.000 2.402 174 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 174 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 174 G C 1.522 176.315 174.900 -0.178 0.000 1.162 174 G CA 0.906 45.893 45.100 -0.188 0.000 0.777 174 G HN 0.311 nan 8.290 nan 0.000 0.539 175 E N 1.262 121.404 120.200 -0.097 0.000 2.049 175 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 175 E C 3.068 179.653 176.600 -0.025 0.000 1.007 175 E CA 1.503 57.893 56.400 -0.016 0.000 0.809 175 E CB -0.622 29.146 29.700 0.113 0.000 0.749 175 E HN 0.525 nan 8.360 nan 0.000 0.450 176 S N 0.272 115.910 115.700 -0.104 0.000 2.402 176 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 176 S C 1.755 176.322 174.600 -0.055 0.000 1.021 176 S CA 0.769 58.936 58.200 -0.054 0.000 0.974 176 S CB -0.015 63.130 63.200 -0.092 0.000 0.800 176 S HN 0.022 nan 8.310 nan 0.000 0.484 177 K N 0.921 121.233 120.400 -0.146 0.000 2.057 177 K HA 0.138 4.458 4.320 -0.000 0.000 0.206 177 K C 2.075 178.636 176.600 -0.064 0.000 1.050 177 K CA 0.745 57.004 56.287 -0.046 0.000 0.935 177 K CB -0.987 31.398 32.500 -0.190 0.000 0.715 177 K HN 0.368 nan 8.250 nan 0.000 0.439 178 L N 1.553 122.709 121.223 -0.111 0.000 2.017 178 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 178 L C 2.179 178.989 176.870 -0.100 0.000 1.073 178 L CA 1.288 56.063 54.840 -0.109 0.000 0.745 178 L CB -0.574 41.423 42.059 -0.104 0.000 0.894 178 L HN 0.048 nan 8.230 nan 0.000 0.432 179 I N -0.462 120.068 120.570 -0.068 0.000 2.151 179 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 179 I C 2.555 178.589 176.117 -0.139 0.000 1.080 179 I CA 1.576 62.837 61.300 -0.065 0.000 1.339 179 I CB -0.622 37.384 38.000 0.011 0.000 1.039 179 I HN 0.349 nan 8.210 nan 0.000 0.409 180 A N -0.012 122.687 122.820 -0.202 0.000 1.933 180 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 180 A C 2.228 179.526 177.584 -0.477 0.000 1.175 180 A CA 1.602 53.392 52.037 -0.412 0.000 0.628 180 A CB -0.576 18.030 19.000 -0.656 0.000 0.814 180 A HN 0.465 nan 8.150 nan 0.000 0.444 181 E N -0.528 119.465 120.200 -0.346 0.000 2.118 181 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 181 E C 2.250 178.742 176.600 -0.179 0.000 0.992 181 E CA 0.874 57.185 56.400 -0.149 0.000 0.804 181 E CB -0.164 29.541 29.700 0.008 0.000 0.741 181 E HN 0.394 nan 8.360 nan 0.000 0.458 182 R N 0.405 120.786 120.500 -0.199 0.000 2.062 182 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 182 R C 2.322 178.480 176.300 -0.237 0.000 1.136 182 R CA 1.079 57.045 56.100 -0.223 0.000 0.948 182 R CB -0.709 29.500 30.300 -0.151 0.000 0.845 182 R HN 0.271 nan 8.270 nan 0.000 0.430 183 M N 0.217 119.700 119.600 -0.195 0.000 2.082 183 M HA -0.176 4.304 4.480 -0.000 0.000 0.258 183 M C 2.396 178.600 176.300 -0.161 0.000 1.069 183 M CA 1.741 56.946 55.300 -0.158 0.000 1.102 183 M CB -0.474 32.038 32.600 -0.148 0.000 1.336 183 M HN 0.031 nan 8.290 nan 0.000 0.404 184 I N -0.586 119.868 120.570 -0.194 0.000 2.142 184 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 184 I C 2.718 178.728 176.117 -0.178 0.000 1.078 184 I CA 1.316 62.552 61.300 -0.107 0.000 1.343 184 I CB -0.535 37.444 38.000 -0.035 0.000 1.046 184 I HN 0.308 nan 8.210 nan 0.000 0.405 185 R N 0.957 121.102 120.500 -0.592 0.000 2.119 185 R HA -0.250 4.090 4.340 -0.000 0.000 0.246 185 R C 1.603 177.628 176.300 -0.458 0.000 1.146 185 R CA 2.327 57.775 56.100 -1.088 0.000 0.962 185 R CB -0.317 29.160 30.300 -1.373 0.000 0.863 185 R HN 0.348 nan 8.270 nan 0.000 0.442 186 D N -0.498 119.723 120.400 -0.298 0.000 2.277 186 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 186 D C 1.692 177.912 176.300 -0.133 0.000 0.962 186 D CA 0.688 54.571 54.000 -0.195 0.000 0.865 186 D CB -0.174 40.531 40.800 -0.158 0.000 0.939 186 D HN 0.316 nan 8.370 nan 0.000 0.510 187 C N 0.715 119.994 119.300 -0.036 0.000 2.468 187 C HA 0.173 4.633 4.460 -0.000 0.000 0.277 187 C C 2.725 177.781 174.990 0.109 0.000 1.400 187 C CA 0.237 59.343 59.018 0.147 0.000 1.770 187 C CB -0.792 27.099 27.740 0.251 0.000 1.905 187 C HN 0.327 nan 8.230 nan 0.000 0.519 188 A N 1.864 124.714 122.820 0.050 0.000 1.845 188 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 188 A C 2.025 179.635 177.584 0.042 0.000 1.195 188 A CA 1.836 53.949 52.037 0.126 0.000 0.616 188 A CB -0.638 18.456 19.000 0.156 0.000 0.832 188 A HN 0.711 nan 8.150 nan 0.000 0.443 189 E N -0.004 120.159 120.200 -0.063 0.000 2.110 189 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 189 E C 2.127 178.626 176.600 -0.169 0.000 0.988 189 E CA 1.019 57.351 56.400 -0.112 0.000 0.804 189 E CB -0.310 29.313 29.700 -0.129 0.000 0.745 189 E HN 0.599 nan 8.360 nan 0.000 0.458 190 A N 0.519 123.165 122.820 -0.290 0.000 1.903 190 A HA -0.045 4.275 4.320 -0.000 0.000 0.213 190 A C 1.132 178.404 177.584 -0.519 0.000 1.185 190 A CA 0.843 52.548 52.037 -0.553 0.000 0.628 190 A CB -0.167 18.240 19.000 -0.988 0.000 0.830 190 A HN 0.290 nan 8.150 nan 0.000 0.446 191 Y N -1.975 118.334 120.300 0.014 0.000 2.563 191 Y HA 0.427 4.977 4.550 0.000 0.000 0.250 191 Y C 1.541 177.486 175.900 0.075 0.000 1.126 191 Y CA -0.425 57.692 58.100 0.029 0.000 1.231 191 Y CB 0.111 38.581 38.460 0.017 0.000 1.288 191 Y HN 0.386 nan 8.280 nan 0.000 0.537 192 G N 1.358 110.291 108.800 0.222 0.000 2.153 192 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 192 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 192 G C 0.179 175.299 174.900 0.368 0.000 0.994 192 G CA 0.139 45.445 45.100 0.343 0.000 0.698 192 G HN 0.351 nan 8.290 nan 0.000 0.521 193 I N 0.284 121.019 120.570 0.276 0.000 2.648 193 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 193 I C 0.737 176.942 176.117 0.146 0.000 1.153 193 I CA 0.571 61.976 61.300 0.175 0.000 1.426 193 I CB 0.639 38.737 38.000 0.163 0.000 1.381 193 I HN 0.028 nan 8.210 nan 0.000 0.571 194 K N 5.232 125.632 120.400 -0.001 0.000 2.334 194 K HA 0.472 4.792 4.320 -0.000 0.000 0.265 194 K C -0.091 176.532 176.600 0.039 0.000 1.039 194 K CA -0.313 55.924 56.287 -0.084 0.000 0.920 194 K CB 1.552 33.857 32.500 -0.324 0.000 1.160 194 K HN 0.778 nan 8.250 nan 0.000 0.451 195 G N 3.059 111.937 108.800 0.130 0.000 2.513 195 G HA2 0.621 4.581 3.960 -0.000 0.000 0.317 195 G HA3 0.621 4.581 3.960 -0.000 0.000 0.317 195 G C -0.740 174.158 174.900 -0.003 0.000 1.277 195 G CA -0.616 44.559 45.100 0.124 0.000 0.955 195 G HN 0.482 nan 8.290 nan 0.000 0.484 196 I N 1.240 121.798 120.570 -0.020 0.000 2.418 196 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 196 I C -0.336 175.731 176.117 -0.085 0.000 1.008 196 I CA -0.622 60.618 61.300 -0.101 0.000 1.104 196 I CB 2.027 40.046 38.000 0.031 0.000 1.264 196 I HN 0.273 nan 8.210 nan 0.000 0.438 197 C N 7.182 126.370 119.300 -0.188 0.000 2.325 197 C HA 0.464 4.924 4.460 -0.000 0.000 0.347 197 C C 0.311 175.258 174.990 -0.072 0.000 1.263 197 C CA -0.576 58.423 59.018 -0.032 0.000 1.806 197 C CB -0.256 27.477 27.740 -0.012 0.000 2.405 197 C HN 0.520 nan 8.230 nan 0.000 0.537 198 L N 4.295 125.443 121.223 -0.125 0.000 2.276 198 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 198 L C 0.123 176.837 176.870 -0.261 0.000 1.024 198 L CA -0.414 54.337 54.840 -0.148 0.000 0.826 198 L CB 0.560 42.502 42.059 -0.195 0.000 1.211 198 L HN 0.576 nan 8.230 nan 0.000 0.422 199 R N 3.114 123.574 120.500 -0.066 0.000 2.429 199 R HA 0.231 4.571 4.340 -0.000 0.000 0.302 199 R C -0.919 175.463 176.300 0.138 0.000 1.268 199 R CA -0.220 55.855 56.100 -0.041 0.000 1.090 199 R CB -0.495 29.897 30.300 0.152 0.000 1.102 199 R HN 0.215 nan 8.270 nan 0.000 0.522 200 Y N 1.927 122.265 120.300 0.062 0.000 2.397 200 Y HA 0.094 4.644 4.550 -0.000 0.000 0.335 200 Y C 1.054 177.062 175.900 0.181 0.000 1.213 200 Y CA -0.690 57.490 58.100 0.135 0.000 1.391 200 Y CB 0.050 38.541 38.460 0.051 0.000 1.293 200 Y HN 0.296 nan 8.280 nan 0.000 0.557 201 F N 0.513 120.571 119.950 0.180 0.000 2.435 201 F HA 0.204 4.731 4.527 -0.000 0.000 0.233 201 F C 0.486 176.304 175.800 0.029 0.000 1.206 201 F CA -0.361 57.687 58.000 0.080 0.000 0.972 201 F CB -0.331 38.682 39.000 0.022 0.000 1.024 201 F HN 0.350 nan 8.300 nan 0.000 0.623 202 N N 0.251 119.031 118.700 0.133 0.000 2.546 202 N HA 0.503 5.243 4.740 -0.000 0.000 0.238 202 N C -1.030 174.497 175.510 0.029 0.000 0.984 202 N CA -0.473 52.557 53.050 -0.034 0.000 0.935 202 N CB 1.083 39.358 38.487 -0.353 0.000 1.122 202 N HN 0.336 nan 8.380 nan 0.000 0.510 203 A N 1.746 124.582 122.820 0.026 0.000 2.520 203 A HA 0.340 4.660 4.320 -0.000 0.000 0.245 203 A C 0.521 178.143 177.584 0.063 0.000 1.072 203 A CA -0.195 51.835 52.037 -0.012 0.000 0.761 203 A CB -0.494 18.475 19.000 -0.051 0.000 1.004 203 A HN 0.863 nan 8.150 nan 0.000 0.499 204 C N -0.243 119.059 119.300 0.002 0.000 3.293 204 C HA 1.003 5.463 4.460 -0.000 0.000 0.362 204 C C 0.580 175.414 174.990 -0.260 0.000 1.539 204 C CA -0.143 58.881 59.018 0.010 0.000 1.201 204 C CB 0.653 28.439 27.740 0.078 0.000 1.770 204 C HN 2.915 nan 8.230 nan 0.000 0.440 205 G N -0.167 108.471 108.800 -0.271 0.000 2.757 205 G HA2 0.539 4.499 3.960 -0.000 0.000 0.638 205 G HA3 0.539 4.499 3.960 -0.000 0.000 0.638 205 G C -0.598 174.070 174.900 -0.387 0.000 1.344 205 G CA 0.004 44.773 45.100 -0.552 0.000 0.855 205 G HN 3.018 nan 8.290 nan 0.000 0.537 206 A N -1.008 121.655 122.820 -0.262 0.000 2.609 206 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 206 A C -0.208 177.530 177.584 0.257 0.000 1.096 206 A CA 0.164 52.212 52.037 0.017 0.000 0.684 206 A CB 1.226 20.260 19.000 0.055 0.000 1.282 206 A HN 1.708 nan 8.150 nan 0.000 0.412 207 H N 0.255 119.550 119.070 0.374 0.000 2.972 207 H HA 0.019 4.575 4.556 -0.000 0.000 0.343 207 H C 0.738 176.187 175.328 0.202 0.000 1.054 207 H CA 1.208 57.416 56.048 0.268 0.000 1.412 207 H CB 0.964 30.790 29.762 0.106 0.000 1.385 207 H HN 0.773 nan 8.280 nan 0.000 0.600 208 E N 2.269 122.385 120.200 -0.140 0.000 2.219 208 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 208 E C 1.127 177.832 176.600 0.176 0.000 0.998 208 E CA 1.402 57.817 56.400 0.025 0.000 0.818 208 E CB 0.099 29.753 29.700 -0.076 0.000 0.741 208 E HN 0.606 nan 8.360 nan 0.000 0.477 209 D N -0.637 119.979 120.400 0.359 0.000 2.348 209 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 209 D C 1.162 177.625 176.300 0.272 0.000 0.970 209 D CA 1.051 55.240 54.000 0.314 0.000 0.889 209 D CB -0.172 40.825 40.800 0.328 0.000 0.912 209 D HN 0.300 nan 8.370 nan 0.000 0.524 210 G N 1.827 110.807 108.800 0.299 0.000 2.179 210 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 210 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 210 G C 0.544 175.733 174.900 0.481 0.000 1.010 210 G CA 0.785 46.091 45.100 0.343 0.000 0.736 210 G HN 0.488 nan 8.290 nan 0.000 0.513 211 D N -0.804 119.824 120.400 0.381 0.000 2.474 211 D HA 0.192 4.832 4.640 -0.000 0.000 0.213 211 D C 1.020 177.513 176.300 0.323 0.000 1.120 211 D CA 0.653 54.902 54.000 0.415 0.000 0.836 211 D CB 0.125 41.104 40.800 0.299 0.000 1.019 211 D HN 0.836 nan 8.370 nan 0.000 0.507 212 I N -2.541 118.046 120.570 0.028 0.000 2.619 212 I HA 0.839 5.009 4.170 -0.000 0.000 0.292 212 I C -0.149 175.516 176.117 -0.754 0.000 1.100 212 I CA -0.895 60.306 61.300 -0.165 0.000 1.043 212 I CB 2.608 40.536 38.000 -0.120 0.000 1.239 212 I HN -0.044 nan 8.210 nan 0.000 0.420 213 G N 3.343 111.475 108.800 -1.112 0.000 2.427 213 G HA2 0.312 4.272 3.960 -0.000 0.000 0.306 213 G HA3 0.312 4.272 3.960 -0.000 0.000 0.306 213 G C -2.059 172.555 174.900 -0.476 0.000 1.280 213 G CA -0.672 43.872 45.100 -0.927 0.000 0.837 213 G HN 0.798 nan 8.290 nan 0.000 0.482 214 E N 0.276 120.233 120.200 -0.405 0.000 2.028 214 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 214 E C -0.549 176.086 176.600 0.059 0.000 0.962 214 E CA -0.603 55.607 56.400 -0.317 0.000 0.784 214 E CB 0.233 29.439 29.700 -0.823 0.000 1.114 214 E HN 0.531 nan 8.360 nan 0.000 0.414 215 H N 3.007 122.113 119.070 0.060 0.000 2.897 215 H HA -0.119 4.437 4.556 -0.000 0.000 0.347 215 H C 0.641 175.939 175.328 -0.049 0.000 1.068 215 H CA 0.629 56.672 56.048 -0.008 0.000 1.426 215 H CB 0.477 30.135 29.762 -0.174 0.000 1.410 215 H HN 0.609 nan 8.280 nan 0.000 0.597 216 Y N 0.862 120.858 120.300 -0.507 0.000 2.439 216 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 216 Y C 0.569 176.312 175.900 -0.262 0.000 1.130 216 Y CA 0.042 57.953 58.100 -0.314 0.000 1.254 216 Y CB -0.382 37.922 38.460 -0.260 0.000 1.000 216 Y HN 0.508 nan 8.280 nan 0.000 0.554 217 Q N 1.306 120.661 119.800 -0.740 0.000 2.281 217 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 217 Q C 0.986 176.967 176.000 -0.032 0.000 1.053 217 Q CA 0.633 56.255 55.803 -0.303 0.000 0.905 217 Q CB 0.689 29.225 28.738 -0.338 0.000 1.195 217 Q HN 0.776 nan 8.270 nan 0.000 0.398 218 G N 2.095 110.912 108.800 0.029 0.000 2.199 218 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 218 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 218 G C 0.357 175.274 174.900 0.029 0.000 0.982 218 G CA 0.275 45.417 45.100 0.071 0.000 0.632 218 G HN 0.607 nan 8.290 nan 0.000 0.529 219 S N 0.199 115.907 115.700 0.014 0.000 2.585 219 S HA 0.523 4.993 4.470 -0.000 0.000 0.273 219 S C 1.623 176.179 174.600 -0.073 0.000 1.339 219 S CA 1.334 59.522 58.200 -0.020 0.000 1.028 219 S CB 1.026 64.236 63.200 0.017 0.000 0.906 219 S HN 1.239 nan 8.310 nan 0.000 0.528 220 T N 0.827 115.239 114.554 -0.236 0.000 3.040 220 T HA 0.324 4.674 4.350 -0.000 0.000 0.266 220 T C 0.126 174.653 174.700 -0.289 0.000 1.005 220 T CA -0.134 61.816 62.100 -0.250 0.000 0.906 220 T CB -0.420 68.281 68.868 -0.279 0.000 1.082 220 T HN 0.711 nan 8.240 nan 0.000 0.531 221 H N 0.137 119.217 119.070 0.017 0.000 2.496 221 H HA 0.544 5.100 4.556 -0.000 0.000 0.342 221 H C 1.019 176.343 175.328 -0.006 0.000 1.170 221 H CA -1.071 54.986 56.048 0.015 0.000 1.274 221 H CB 1.419 31.187 29.762 0.010 0.000 1.538 221 H HN -0.084 nan 8.280 nan 0.000 0.542 222 L N 1.395 122.702 121.223 0.139 0.000 1.955 222 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 222 L C 1.847 178.702 176.870 -0.025 0.000 1.072 222 L CA 1.717 56.569 54.840 0.019 0.000 0.755 222 L CB -0.633 41.454 42.059 0.046 0.000 0.888 222 L HN 0.750 nan 8.230 nan 0.000 0.432 223 I N -0.687 119.875 120.570 -0.012 0.000 2.179 223 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 223 I C -0.462 175.636 176.117 -0.032 0.000 1.088 223 I CA 1.446 62.704 61.300 -0.070 0.000 1.357 223 I CB -1.251 36.688 38.000 -0.102 0.000 1.051 223 I HN 0.257 nan 8.210 nan 0.000 0.409 224 P HA -0.193 nan 4.420 nan 0.000 0.216 224 P C 1.850 179.163 177.300 0.022 0.000 1.150 224 P CA 1.689 64.815 63.100 0.044 0.000 0.843 224 P CB -0.015 31.715 31.700 0.051 0.000 0.787 225 I N -1.838 118.723 120.570 -0.014 0.000 2.353 225 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 225 I C 2.117 178.153 176.117 -0.135 0.000 1.119 225 I CA 0.963 62.228 61.300 -0.058 0.000 1.417 225 I CB -0.344 37.622 38.000 -0.057 0.000 1.078 225 I HN -0.125 nan 8.210 nan 0.000 0.421 226 I N 0.489 120.975 120.570 -0.140 0.000 2.076 226 I HA -0.334 3.836 4.170 -0.000 0.000 0.237 226 I C 2.406 178.391 176.117 -0.220 0.000 1.059 226 I CA 1.611 62.803 61.300 -0.180 0.000 1.317 226 I CB -0.489 37.402 38.000 -0.182 0.000 1.037 226 I HN 0.120 nan 8.210 nan 0.000 0.398 227 L N 0.526 121.644 121.223 -0.176 0.000 2.043 227 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 227 L C 2.716 179.430 176.870 -0.262 0.000 1.075 227 L CA 1.740 56.490 54.840 -0.150 0.000 0.752 227 L CB -1.605 40.493 42.059 0.065 0.000 0.891 227 L HN 0.436 nan 8.230 nan 0.000 0.432 228 G N -0.219 108.318 108.800 -0.437 0.000 2.469 228 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 228 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 228 G C 1.728 176.159 174.900 -0.783 0.000 1.150 228 G CA 0.456 44.809 45.100 -1.244 0.000 0.763 228 G HN 0.172 nan 8.290 nan 0.000 0.561 229 R N 0.108 120.355 120.500 -0.423 0.000 2.081 229 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 229 R C 2.773 178.914 176.300 -0.265 0.000 1.131 229 R CA 0.882 56.811 56.100 -0.285 0.000 0.960 229 R CB -1.345 28.837 30.300 -0.197 0.000 0.856 229 R HN 0.354 nan 8.270 nan 0.000 0.436 230 V N 1.351 121.084 119.914 -0.302 0.000 2.392 230 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 230 V C 2.334 178.269 176.094 -0.266 0.000 1.059 230 V CA 1.444 63.533 62.300 -0.352 0.000 1.051 230 V CB -0.418 31.078 31.823 -0.544 0.000 0.658 230 V HN 0.219 nan 8.190 nan 0.000 0.455 231 M N 0.424 119.892 119.600 -0.219 0.000 2.549 231 M HA -0.048 4.432 4.480 -0.000 0.000 0.260 231 M C 1.990 178.244 176.300 -0.076 0.000 1.076 231 M CA 1.601 56.841 55.300 -0.101 0.000 1.090 231 M CB -0.995 31.556 32.600 -0.082 0.000 1.418 231 M HN 0.652 nan 8.290 nan 0.000 0.486 232 S N -2.635 112.992 115.700 -0.122 0.000 2.540 232 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 232 S C 1.252 175.835 174.600 -0.027 0.000 1.008 232 S CA 0.032 58.197 58.200 -0.058 0.000 0.939 232 S CB 0.101 63.258 63.200 -0.071 0.000 0.865 232 S HN 0.312 nan 8.310 nan 0.000 0.499 233 D N 1.970 122.352 120.400 -0.029 0.000 2.183 233 D HA 0.083 4.723 4.640 -0.000 0.000 0.203 233 D C 1.601 177.950 176.300 0.083 0.000 0.969 233 D CA 0.944 54.965 54.000 0.035 0.000 0.842 233 D CB -0.201 40.650 40.800 0.086 0.000 0.957 233 D HN 0.454 nan 8.370 nan 0.000 0.484 234 I N 0.680 121.295 120.570 0.074 0.000 2.162 234 I HA -0.035 4.135 4.170 -0.000 0.000 0.238 234 I C 1.266 177.423 176.117 0.066 0.000 1.076 234 I CA 0.296 61.663 61.300 0.111 0.000 1.353 234 I CB -0.515 37.543 38.000 0.098 0.000 1.063 234 I HN 0.007 nan 8.210 nan 0.000 0.408 235 A N 1.947 124.793 122.820 0.043 0.000 2.587 235 A HA 0.044 4.364 4.320 -0.000 0.000 0.233 235 A C -1.982 175.620 177.584 0.029 0.000 1.049 235 A CA -0.806 51.251 52.037 0.034 0.000 0.754 235 A CB -1.028 17.991 19.000 0.031 0.000 0.977 235 A HN 0.158 nan 8.150 nan 0.000 0.509 236 P HA -0.088 nan 4.420 nan 0.000 0.252 236 P C 0.326 177.636 177.300 0.016 0.000 1.136 236 P CA 0.830 63.941 63.100 0.018 0.000 0.778 236 P CB -0.190 31.519 31.700 0.015 0.000 0.722 250 K N 0.846 121.242 120.400 -0.008 0.000 2.367 250 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 250 K C 0.680 177.263 176.600 -0.028 0.000 1.132 250 K CA 0.202 56.478 56.287 -0.019 0.000 0.941 250 K CB 0.367 32.856 32.500 -0.019 0.000 1.052 250 K HN 0.231 nan 8.250 nan 0.000 0.507 251 R N 0.395 120.882 120.500 -0.022 0.000 2.873 251 R HA -0.005 4.335 4.340 -0.000 0.000 0.267 251 R C -0.007 176.269 176.300 -0.039 0.000 1.009 251 R CA -0.034 56.048 56.100 -0.029 0.000 1.152 251 R CB 0.098 30.387 30.300 -0.018 0.000 1.047 251 R HN 0.022 nan 8.270 nan 0.000 0.470 252 M N 4.121 123.688 119.600 -0.056 0.000 2.108 252 M HA 0.204 4.684 4.480 -0.000 0.000 0.347 252 M C -2.208 174.046 176.300 -0.076 0.000 1.326 252 M CA -2.529 52.721 55.300 -0.082 0.000 1.126 252 M CB 0.969 33.506 32.600 -0.106 0.000 1.606 252 M HN 0.240 nan 8.290 nan 0.000 0.462 253 P HA 0.130 nan 4.420 nan 0.000 0.271 253 P C -0.909 176.260 177.300 -0.219 0.000 1.226 253 P CA 0.365 63.434 63.100 -0.051 0.000 0.765 253 P CB 0.085 31.835 31.700 0.084 0.000 0.835 254 I N 4.428 124.952 120.570 -0.076 0.000 2.331 254 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 254 I C 0.246 176.455 176.117 0.155 0.000 0.998 254 I CA -0.793 60.462 61.300 -0.075 0.000 1.267 254 I CB 0.448 38.452 38.000 0.007 0.000 1.386 254 I HN 0.135 nan 8.210 nan 0.000 0.476 255 F N 4.833 124.830 119.950 0.078 0.000 2.451 255 F HA 0.514 5.041 4.527 -0.000 0.000 0.356 255 F C 0.989 176.908 175.800 0.197 0.000 1.178 255 F CA -1.279 56.784 58.000 0.105 0.000 1.210 255 F CB -0.282 38.775 39.000 0.094 0.000 1.504 255 F HN 0.633 nan 8.300 nan 0.000 0.598 256 G N 1.498 110.498 108.800 0.333 0.000 3.209 256 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 256 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 256 G C 0.196 175.251 174.900 0.258 0.000 1.065 256 G CA -0.344 44.909 45.100 0.254 0.000 0.812 256 G HN 0.927 nan 8.290 nan 0.000 0.573 257 T N -1.711 112.919 114.554 0.126 0.000 3.111 257 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 257 T C 0.745 175.491 174.700 0.076 0.000 0.983 257 T CA 1.020 63.195 62.100 0.125 0.000 0.900 257 T CB 0.381 69.299 68.868 0.083 0.000 1.132 257 T HN 0.820 nan 8.240 nan 0.000 0.531 258 D N 0.279 120.668 120.400 -0.017 0.000 2.643 258 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 258 D C -0.436 175.802 176.300 -0.104 0.000 1.257 258 D CA -0.661 53.301 54.000 -0.063 0.000 0.831 258 D CB -0.709 40.026 40.800 -0.108 0.000 1.043 258 D HN 0.381 nan 8.370 nan 0.000 0.488 259 Y N 1.181 121.515 120.300 0.057 0.000 2.307 259 Y HA 0.305 4.855 4.550 -0.000 0.000 0.324 259 Y C -1.440 174.493 175.900 0.056 0.000 1.238 259 Y CA -2.311 55.826 58.100 0.063 0.000 1.280 259 Y CB 0.715 39.224 38.460 0.081 0.000 1.248 259 Y HN -0.110 nan 8.280 nan 0.000 0.508 260 P HA 0.024 nan 4.420 nan 0.000 0.231 260 P C -0.687 176.687 177.300 0.125 0.000 1.756 260 P CA 0.129 63.310 63.100 0.136 0.000 0.990 260 P CB -0.670 31.094 31.700 0.108 0.000 1.973 261 T N -2.743 111.894 114.554 0.138 0.000 2.916 261 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 261 T C -2.164 172.591 174.700 0.093 0.000 1.064 261 T CA -2.176 59.997 62.100 0.122 0.000 1.011 261 T CB 1.241 70.201 68.868 0.153 0.000 1.152 261 T HN -0.263 nan 8.240 nan 0.000 0.510 262 P HA 0.065 nan 4.420 nan 0.000 0.234 262 P C 0.247 177.585 177.300 0.064 0.000 1.162 262 P CA 1.012 64.148 63.100 0.060 0.000 0.759 262 P CB -0.033 31.699 31.700 0.053 0.000 0.813 263 D N -4.257 116.192 120.400 0.081 0.000 2.640 263 D HA 0.122 4.762 4.640 -0.000 0.000 0.282 263 D C 1.159 177.517 176.300 0.096 0.000 1.558 263 D CA 0.276 54.322 54.000 0.078 0.000 0.820 263 D CB -0.490 40.352 40.800 0.070 0.000 1.243 263 D HN 0.088 nan 8.370 nan 0.000 0.456 264 G N 0.564 109.438 108.800 0.124 0.000 2.253 264 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 264 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 264 G C 0.473 175.521 174.900 0.245 0.000 0.998 264 G CA 0.636 45.833 45.100 0.162 0.000 0.621 264 G HN 0.940 nan 8.290 nan 0.000 0.524 265 T N -0.817 113.847 114.554 0.184 0.000 2.837 265 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 265 T C 0.768 175.517 174.700 0.082 0.000 0.984 265 T CA -0.159 62.041 62.100 0.167 0.000 1.049 265 T CB 1.733 70.668 68.868 0.112 0.000 0.947 265 T HN 0.737 nan 8.240 nan 0.000 0.472 266 C N 3.268 122.521 119.300 -0.078 0.000 2.275 266 C HA 0.181 4.641 4.460 -0.000 0.000 0.391 266 C C 0.974 175.950 174.990 -0.023 0.000 1.503 266 C CA -0.497 58.392 59.018 -0.215 0.000 1.502 266 C CB -1.505 26.065 27.740 -0.284 0.000 2.529 266 C HN 0.726 nan 8.230 nan 0.000 0.588 267 V N 6.372 126.285 119.914 -0.001 0.000 2.630 267 V HA 0.715 4.835 4.120 -0.000 0.000 0.305 267 V C 0.182 176.215 176.094 -0.102 0.000 1.046 267 V CA -0.585 61.726 62.300 0.019 0.000 0.934 267 V CB 1.632 33.509 31.823 0.090 0.000 1.003 267 V HN 0.810 nan 8.190 nan 0.000 0.451 268 R N 1.407 121.864 120.500 -0.070 0.000 2.764 268 R HA 0.441 4.781 4.340 -0.000 0.000 0.270 268 R C -1.717 174.452 176.300 -0.217 0.000 1.014 268 R CA -0.831 55.144 56.100 -0.210 0.000 0.904 268 R CB 1.981 32.071 30.300 -0.350 0.000 1.236 268 R HN 0.760 nan 8.270 nan 0.000 0.466 269 D N 1.162 121.399 120.400 -0.272 0.000 2.440 269 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 269 D C -1.063 175.126 176.300 -0.186 0.000 1.084 269 D CA -0.357 53.565 54.000 -0.131 0.000 0.843 269 D CB 0.450 41.146 40.800 -0.174 0.000 1.097 269 D HN 0.298 nan 8.370 nan 0.000 0.531 270 Y N 2.777 123.165 120.300 0.146 0.000 2.594 270 Y HA 0.316 4.866 4.550 -0.000 0.000 0.342 270 Y C 0.543 176.501 175.900 0.096 0.000 1.010 270 Y CA -0.649 57.512 58.100 0.102 0.000 1.270 270 Y CB 1.230 39.719 38.460 0.049 0.000 1.125 270 Y HN 0.115 nan 8.280 nan 0.000 0.513 271 V N 4.345 124.365 119.914 0.176 0.000 2.612 271 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 271 V C -0.376 175.783 176.094 0.109 0.000 1.046 271 V CA -0.622 61.785 62.300 0.179 0.000 0.946 271 V CB 1.239 33.194 31.823 0.220 0.000 1.003 271 V HN 0.679 nan 8.190 nan 0.000 0.459 272 H N 4.774 123.853 119.070 0.016 0.000 2.580 272 H HA 0.211 4.767 4.556 -0.000 0.000 0.322 272 H C 1.021 176.253 175.328 -0.160 0.000 1.082 272 H CA 0.449 56.411 56.048 -0.143 0.000 1.383 272 H CB 2.062 31.634 29.762 -0.315 0.000 1.450 272 H HN 0.660 nan 8.280 nan 0.000 0.505 273 V N 2.350 122.015 119.914 -0.416 0.000 2.660 273 V HA -0.271 3.849 4.120 -0.000 0.000 0.257 273 V C 2.154 178.187 176.094 -0.102 0.000 1.088 273 V CA 1.720 63.748 62.300 -0.454 0.000 1.106 273 V CB -1.404 29.788 31.823 -1.050 0.000 0.686 273 V HN 0.613 nan 8.190 nan 0.000 0.481 274 C N 0.404 119.883 119.300 0.298 0.000 2.492 274 C HA 0.018 4.478 4.460 -0.000 0.000 0.279 274 C C 2.502 177.624 174.990 0.220 0.000 1.335 274 C CA 0.695 59.858 59.018 0.243 0.000 1.734 274 C CB -0.868 27.001 27.740 0.215 0.000 2.027 274 C HN 0.608 nan 8.230 nan 0.000 0.496 275 D N 1.347 121.915 120.400 0.279 0.000 2.117 275 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 275 D C 2.056 178.660 176.300 0.507 0.000 0.987 275 D CA 1.095 55.325 54.000 0.384 0.000 0.829 275 D CB -0.456 40.562 40.800 0.364 0.000 0.961 275 D HN 0.438 nan 8.370 nan 0.000 0.460 276 L N 0.895 122.262 121.223 0.241 0.000 2.083 276 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 276 L C 2.596 179.453 176.870 -0.023 0.000 1.083 276 L CA 1.041 55.879 54.840 -0.004 0.000 0.752 276 L CB -0.410 41.456 42.059 -0.322 0.000 0.899 276 L HN -0.022 nan 8.230 nan 0.000 0.433 277 A N 0.070 122.883 122.820 -0.011 0.000 1.933 277 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 277 A C 2.492 180.193 177.584 0.196 0.000 1.175 277 A CA 2.069 54.129 52.037 0.038 0.000 0.628 277 A CB -0.567 18.511 19.000 0.129 0.000 0.814 277 A HN 0.535 nan 8.150 nan 0.000 0.444 278 S N -0.157 115.685 115.700 0.236 0.000 2.436 278 S HA 0.222 4.692 4.470 -0.000 0.000 0.228 278 S C 2.076 176.820 174.600 0.240 0.000 1.014 278 S CA 0.909 59.265 58.200 0.260 0.000 0.950 278 S CB -0.520 62.840 63.200 0.267 0.000 0.784 278 S HN 0.812 nan 8.310 nan 0.000 0.504 279 A N 2.261 125.167 122.820 0.145 0.000 1.908 279 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 279 A C 1.986 179.509 177.584 -0.102 0.000 1.181 279 A CA 1.953 53.851 52.037 -0.231 0.000 0.627 279 A CB -1.153 17.396 19.000 -0.751 0.000 0.818 279 A HN 0.612 nan 8.150 nan 0.000 0.445 280 H N -0.450 118.516 119.070 -0.174 0.000 2.387 280 H HA 0.009 4.565 4.556 0.000 0.000 0.299 280 H C 1.862 177.201 175.328 0.020 0.000 1.090 280 H CA 1.564 57.481 56.048 -0.218 0.000 1.332 280 H CB -0.313 29.018 29.762 -0.719 0.000 1.386 280 H HN 0.502 nan 8.280 nan 0.000 0.516 281 I N -0.152 120.593 120.570 0.292 0.000 2.252 281 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 281 I C 1.913 178.132 176.117 0.169 0.000 1.102 281 I CA 0.890 62.359 61.300 0.282 0.000 1.385 281 I CB -0.198 37.955 38.000 0.255 0.000 1.064 281 I HN 0.160 nan 8.210 nan 0.000 0.414 282 L N 0.414 121.701 121.223 0.107 0.000 2.046 282 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 282 L C 2.839 179.727 176.870 0.031 0.000 1.077 282 L CA 1.414 56.289 54.840 0.058 0.000 0.747 282 L CB -0.820 41.249 42.059 0.017 0.000 0.896 282 L HN 0.254 nan 8.230 nan 0.000 0.432 283 A N 0.176 122.971 122.820 -0.041 0.000 1.877 283 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 283 A C 2.277 179.905 177.584 0.073 0.000 1.186 283 A CA 1.363 53.371 52.037 -0.048 0.000 0.620 283 A CB -0.765 18.137 19.000 -0.163 0.000 0.822 283 A HN 0.317 nan 8.150 nan 0.000 0.443 284 L N -0.524 120.747 121.223 0.079 0.000 2.021 284 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 284 L C 2.483 179.418 176.870 0.109 0.000 1.074 284 L CA 2.104 57.001 54.840 0.096 0.000 0.760 284 L CB -0.583 41.556 42.059 0.133 0.000 0.889 284 L HN 0.520 nan 8.230 nan 0.000 0.433 285 D N -1.146 119.339 120.400 0.140 0.000 2.097 285 D HA -0.291 4.349 4.640 -0.000 0.000 0.195 285 D C 2.074 178.445 176.300 0.119 0.000 0.989 285 D CA 1.280 55.357 54.000 0.129 0.000 0.827 285 D CB -0.152 40.724 40.800 0.127 0.000 0.966 285 D HN 0.352 nan 8.370 nan 0.000 0.456 286 Y N 0.389 120.700 120.300 0.017 0.000 2.224 286 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 286 Y C 2.041 177.950 175.900 0.014 0.000 1.146 286 Y CA 1.956 60.066 58.100 0.018 0.000 1.182 286 Y CB -0.198 38.268 38.460 0.010 0.000 0.983 286 Y HN 0.043 nan 8.280 nan 0.000 0.524 287 V N -0.910 119.066 119.914 0.103 0.000 2.719 287 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 287 V C 2.041 178.075 176.094 -0.101 0.000 1.065 287 V CA 1.695 63.978 62.300 -0.029 0.000 1.086 287 V CB -1.071 30.770 31.823 0.030 0.000 0.700 287 V HN 0.510 nan 8.190 nan 0.000 0.467 288 E N 1.836 122.009 120.200 -0.045 0.000 2.153 288 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 288 E C 1.892 178.456 176.600 -0.060 0.000 0.988 288 E CA 1.671 58.050 56.400 -0.036 0.000 0.811 288 E CB -0.311 29.398 29.700 0.014 0.000 0.746 288 E HN 0.660 nan 8.360 nan 0.000 0.466 289 K N 0.199 120.540 120.400 -0.098 0.000 2.446 289 K HA 0.242 4.562 4.320 -0.000 0.000 0.203 289 K C -0.424 176.096 176.600 -0.133 0.000 1.027 289 K CA -0.242 55.987 56.287 -0.095 0.000 1.166 289 K CB 0.331 32.780 32.500 -0.084 0.000 0.869 289 K HN 0.164 nan 8.250 nan 0.000 0.504 290 L N 0.818 121.941 121.223 -0.167 0.000 2.292 290 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 290 L C 0.607 177.470 176.870 -0.012 0.000 1.065 290 L CA -0.661 54.099 54.840 -0.134 0.000 0.806 290 L CB 1.416 43.334 42.059 -0.236 0.000 1.175 290 L HN 0.089 nan 8.230 nan 0.000 0.431 291 G N 2.219 111.073 108.800 0.089 0.000 2.489 291 G HA2 0.478 4.438 3.960 -0.000 0.000 0.327 291 G HA3 0.478 4.438 3.960 -0.000 0.000 0.327 291 G C -2.311 172.727 174.900 0.229 0.000 1.189 291 G CA -1.242 43.935 45.100 0.128 0.000 0.962 291 G HN 0.387 nan 8.290 nan 0.000 0.486 292 P HA -0.102 nan 4.420 nan 0.000 0.223 292 P C 1.486 178.795 177.300 0.014 0.000 1.144 292 P CA 0.682 63.851 63.100 0.115 0.000 0.783 292 P CB 0.285 32.032 31.700 0.078 0.000 0.771 293 N N -0.489 118.236 118.700 0.041 0.000 2.137 293 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 293 N C 1.330 176.840 175.510 0.000 0.000 1.017 293 N CA 1.386 54.446 53.050 0.017 0.000 0.859 293 N CB -0.564 37.941 38.487 0.031 0.000 1.002 293 N HN 0.170 nan 8.380 nan 0.000 0.428 294 D N 0.068 120.484 120.400 0.027 0.000 2.119 294 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 294 D C 1.027 177.310 176.300 -0.028 0.000 0.987 294 D CA 1.467 55.489 54.000 0.037 0.000 0.858 294 D CB -0.070 40.818 40.800 0.147 0.000 1.008 294 D HN 0.552 nan 8.370 nan 0.000 0.450 295 K N 0.315 120.637 120.400 -0.131 0.000 2.506 295 K HA 0.225 4.545 4.320 -0.000 0.000 0.204 295 K C 1.066 177.577 176.600 -0.149 0.000 1.045 295 K CA -0.047 56.043 56.287 -0.329 0.000 1.074 295 K CB 0.647 32.583 32.500 -0.940 0.000 0.842 295 K HN -0.095 nan 8.250 nan 0.000 0.514 296 S N 0.965 116.652 115.700 -0.021 0.000 2.595 296 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 296 S C 1.168 175.849 174.600 0.136 0.000 0.974 296 S CA 0.343 58.570 58.200 0.046 0.000 0.942 296 S CB -0.231 62.989 63.200 0.033 0.000 0.766 296 S HN 0.363 nan 8.310 nan 0.000 0.536 297 K N -0.546 119.980 120.400 0.210 0.000 2.358 297 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 297 K C 0.472 177.299 176.600 0.377 0.000 1.025 297 K CA -0.180 56.276 56.287 0.281 0.000 1.104 297 K CB -0.023 32.649 32.500 0.286 0.000 0.855 297 K HN 0.205 nan 8.250 nan 0.000 0.531 298 Y N 0.098 120.479 120.300 0.135 0.000 2.315 298 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 298 Y C 0.451 176.480 175.900 0.215 0.000 1.154 298 Y CA 0.568 58.755 58.100 0.146 0.000 1.229 298 Y CB -0.082 38.445 38.460 0.112 0.000 0.980 298 Y HN -0.044 nan 8.280 nan 0.000 0.540 299 F N 0.451 120.512 119.950 0.184 0.000 2.477 299 F HA 0.550 5.077 4.527 -0.000 0.000 0.335 299 F C -0.308 175.508 175.800 0.027 0.000 1.130 299 F CA -1.105 56.944 58.000 0.081 0.000 0.948 299 F CB 1.011 40.035 39.000 0.040 0.000 1.154 299 F HN -0.204 nan 8.300 nan 0.000 0.439 300 S N 4.616 119.910 115.700 -0.676 0.000 2.651 300 S HA 0.905 5.375 4.470 -0.000 0.000 0.279 300 S C -0.978 173.020 174.600 -1.003 0.000 1.148 300 S CA -0.569 57.195 58.200 -0.727 0.000 0.837 300 S CB 1.575 64.462 63.200 -0.521 0.000 1.138 300 S HN 1.035 nan 8.310 nan 0.000 0.478 301 V N -1.807 117.529 119.914 -0.965 0.000 3.040 301 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 301 V C -1.728 173.772 176.094 -0.990 0.000 1.115 301 V CA -0.978 60.886 62.300 -0.727 0.000 0.998 301 V CB 1.241 32.845 31.823 -0.365 0.000 1.042 301 V HN 0.888 nan 8.190 nan 0.000 0.433 302 F N 0.296 120.175 119.950 -0.118 0.000 2.615 302 F HA 0.569 5.096 4.527 0.000 0.000 0.312 302 F C -0.408 175.386 175.800 -0.010 0.000 1.119 302 F CA -0.692 57.254 58.000 -0.090 0.000 0.979 302 F CB 2.141 41.031 39.000 -0.183 0.000 1.266 302 F HN 0.506 nan 8.300 nan 0.000 0.444 303 N N 2.970 121.823 118.700 0.254 0.000 2.426 303 N HA 0.609 5.349 4.740 -0.000 0.000 0.275 303 N C -1.220 174.394 175.510 0.173 0.000 1.019 303 N CA -0.342 52.893 53.050 0.309 0.000 0.941 303 N CB 1.358 40.046 38.487 0.334 0.000 1.123 303 N HN 0.490 nan 8.380 nan 0.000 0.486 304 L N 1.571 122.913 121.223 0.198 0.000 2.294 304 L HA 0.795 5.135 4.340 -0.000 0.000 0.283 304 L C 0.680 177.657 176.870 0.179 0.000 1.015 304 L CA -0.592 54.259 54.840 0.020 0.000 0.831 304 L CB 1.419 43.362 42.059 -0.193 0.000 1.217 304 L HN 0.575 nan 8.230 nan 0.000 0.420 305 G N -0.005 108.921 108.800 0.210 0.000 2.523 305 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 305 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 305 G C 0.294 175.266 174.900 0.120 0.000 1.450 305 G CA 0.247 45.379 45.100 0.053 0.000 0.790 305 G HN 0.464 nan 8.290 nan 0.000 0.496 306 T N -2.711 111.872 114.554 0.050 0.000 2.985 306 T HA 0.209 4.559 4.350 -0.000 0.000 0.266 306 T C 1.692 176.374 174.700 -0.030 0.000 1.076 306 T CA 1.810 63.925 62.100 0.025 0.000 1.135 306 T CB -0.048 68.867 68.868 0.078 0.000 0.890 306 T HN 1.662 nan 8.240 nan 0.000 0.480 307 S N -0.438 115.211 115.700 -0.086 0.000 1.895 307 S HA -0.163 4.307 4.470 -0.000 0.000 0.245 307 S C 0.406 174.958 174.600 -0.080 0.000 1.057 307 S CA 0.902 59.042 58.200 -0.100 0.000 1.369 307 S CB -1.152 62.010 63.200 -0.062 0.000 1.690 307 S HN 0.935 nan 8.310 nan 0.000 0.555 308 R N 2.280 122.742 120.500 -0.063 0.000 2.390 308 R HA 0.557 4.897 4.340 -0.000 0.000 0.291 308 R C 0.318 176.526 176.300 -0.153 0.000 1.070 308 R CA 0.825 56.857 56.100 -0.113 0.000 1.014 308 R CB 0.607 30.852 30.300 -0.091 0.000 1.007 308 R HN 0.266 nan 8.270 nan 0.000 0.466 309 G N 2.408 111.066 108.800 -0.238 0.000 2.454 309 G HA2 0.555 4.515 3.960 -0.000 0.000 0.329 309 G HA3 0.555 4.515 3.960 -0.000 0.000 0.329 309 G C -1.621 173.071 174.900 -0.347 0.000 1.177 309 G CA -0.433 44.556 45.100 -0.186 0.000 0.951 309 G HN 0.507 nan 8.290 nan 0.000 0.485 310 Y N -0.265 120.112 120.300 0.129 0.000 2.524 310 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 310 Y C 0.572 176.561 175.900 0.149 0.000 1.005 310 Y CA -0.865 57.317 58.100 0.137 0.000 1.025 310 Y CB 2.540 41.083 38.460 0.138 0.000 1.275 310 Y HN 0.717 nan 8.280 nan 0.000 0.460 311 S N -0.168 115.680 115.700 0.247 0.000 2.646 311 S HA 0.341 4.811 4.470 -0.000 0.000 0.276 311 S C 0.771 175.457 174.600 0.144 0.000 1.222 311 S CA -0.703 57.598 58.200 0.169 0.000 1.014 311 S CB 1.384 64.658 63.200 0.124 0.000 0.991 311 S HN 0.504 nan 8.310 nan 0.000 0.533 312 V N 2.367 122.345 119.914 0.107 0.000 2.317 312 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 312 V C 2.893 178.997 176.094 0.016 0.000 1.065 312 V CA 2.408 64.740 62.300 0.054 0.000 1.049 312 V CB -1.129 30.712 31.823 0.030 0.000 0.651 312 V HN 0.861 nan 8.190 nan 0.000 0.450 313 R N -0.422 120.100 120.500 0.035 0.000 2.081 313 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 313 R C 2.377 178.684 176.300 0.013 0.000 1.131 313 R CA 1.809 57.920 56.100 0.018 0.000 0.960 313 R CB -0.321 30.000 30.300 0.035 0.000 0.856 313 R HN 0.634 nan 8.270 nan 0.000 0.436 314 E N -0.057 120.175 120.200 0.053 0.000 2.110 314 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 314 E C 2.033 178.627 176.600 -0.011 0.000 0.988 314 E CA 1.338 57.783 56.400 0.075 0.000 0.804 314 E CB 0.015 29.836 29.700 0.200 0.000 0.745 314 E HN 0.102 nan 8.360 nan 0.000 0.458 315 V N 1.549 121.423 119.914 -0.066 0.000 2.233 315 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 315 V C 2.285 178.257 176.094 -0.203 0.000 1.050 315 V CA 1.823 63.980 62.300 -0.239 0.000 1.010 315 V CB -0.444 31.204 31.823 -0.291 0.000 0.637 315 V HN 0.269 nan 8.190 nan 0.000 0.444 316 I N -0.130 120.354 120.570 -0.143 0.000 2.194 316 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 316 I C 2.619 178.662 176.117 -0.124 0.000 1.093 316 I CA 1.769 62.987 61.300 -0.136 0.000 1.355 316 I CB -0.405 37.532 38.000 -0.105 0.000 1.046 316 I HN 0.347 nan 8.210 nan 0.000 0.413 317 E N 0.824 120.970 120.200 -0.090 0.000 2.085 317 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 317 E C 2.154 178.695 176.600 -0.098 0.000 0.994 317 E CA 1.387 57.743 56.400 -0.074 0.000 0.801 317 E CB -0.272 29.407 29.700 -0.035 0.000 0.743 317 E HN 0.276 nan 8.360 nan 0.000 0.453 318 V N 0.533 120.369 119.914 -0.130 0.000 2.427 318 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 318 V C 2.302 178.291 176.094 -0.175 0.000 1.051 318 V CA 1.641 63.850 62.300 -0.153 0.000 1.048 318 V CB -0.907 30.781 31.823 -0.226 0.000 0.666 318 V HN 0.424 nan 8.190 nan 0.000 0.456 319 A N 0.080 122.776 122.820 -0.208 0.000 1.873 319 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 319 A C 2.355 179.791 177.584 -0.247 0.000 1.193 319 A CA 2.115 54.001 52.037 -0.251 0.000 0.629 319 A CB -0.610 18.236 19.000 -0.257 0.000 0.826 319 A HN 0.483 nan 8.150 nan 0.000 0.447 320 R N -0.713 119.679 120.500 -0.180 0.000 2.113 320 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 320 R C 2.331 178.562 176.300 -0.116 0.000 1.142 320 R CA 2.057 58.077 56.100 -0.135 0.000 0.953 320 R CB -0.322 29.922 30.300 -0.094 0.000 0.860 320 R HN 0.532 nan 8.270 nan 0.000 0.438 321 K N -0.655 119.684 120.400 -0.101 0.000 2.217 321 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 321 K C 1.900 178.457 176.600 -0.073 0.000 1.051 321 K CA 1.219 57.464 56.287 -0.070 0.000 0.952 321 K CB 0.227 32.697 32.500 -0.049 0.000 0.736 321 K HN 0.103 nan 8.250 nan 0.000 0.453 322 T N -0.319 114.162 114.554 -0.121 0.000 2.896 322 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 322 T C 1.780 176.365 174.700 -0.191 0.000 1.050 322 T CA 1.694 63.726 62.100 -0.112 0.000 1.140 322 T CB -0.022 68.770 68.868 -0.126 0.000 0.877 322 T HN 0.462 nan 8.240 nan 0.000 0.457 323 T N -1.444 112.875 114.554 -0.392 0.000 3.051 323 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 323 T C 1.820 176.520 174.700 0.000 0.000 1.085 323 T CA 0.824 62.607 62.100 -0.529 0.000 1.109 323 T CB -0.122 68.159 68.868 -0.978 0.000 0.921 323 T HN 0.457 nan 8.240 nan 0.000 0.488 324 G N 1.399 110.182 108.800 -0.028 0.000 2.160 324 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 324 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 324 G C -0.089 174.768 174.900 -0.071 0.000 1.008 324 G CA 0.223 45.314 45.100 -0.016 0.000 0.724 324 G HN 0.753 nan 8.290 nan 0.000 0.514 325 H N -0.679 118.301 119.070 -0.150 0.000 2.533 325 H HA 0.267 4.823 4.556 -0.000 0.000 0.343 325 H C -1.378 173.880 175.328 -0.118 0.000 1.160 325 H CA -1.349 54.621 56.048 -0.130 0.000 1.218 325 H CB 2.051 31.711 29.762 -0.170 0.000 1.566 325 H HN -0.000 nan 8.280 nan 0.000 0.522 326 P HA -0.087 nan 4.420 nan 0.000 0.215 326 P C 0.047 177.327 177.300 -0.034 0.000 1.157 326 P CA 0.890 63.973 63.100 -0.029 0.000 0.868 326 P CB 0.274 31.958 31.700 -0.027 0.000 0.788 327 I N -0.973 119.578 120.570 -0.031 0.000 6.400 327 I HA -0.174 3.996 4.170 -0.000 0.000 0.126 327 I C -2.075 174.009 176.117 -0.055 0.000 1.494 327 I CA -0.675 60.587 61.300 -0.063 0.000 2.484 327 I CB -1.497 36.441 38.000 -0.103 0.000 2.837 327 I HN 0.126 nan 8.210 nan 0.000 0.286 328 P HA 0.280 nan 4.420 nan 0.000 0.271 328 P C 0.198 177.474 177.300 -0.041 0.000 1.218 328 P CA -0.124 62.954 63.100 -0.036 0.000 0.780 328 P CB 1.315 32.999 31.700 -0.026 0.000 0.901 329 V N 0.732 120.626 119.914 -0.033 0.000 3.503 329 V HA 0.711 4.831 4.120 -0.000 0.000 0.294 329 V C 0.145 176.229 176.094 -0.017 0.000 1.102 329 V CA -0.756 61.525 62.300 -0.033 0.000 0.979 329 V CB 0.908 32.713 31.823 -0.030 0.000 1.240 329 V HN 0.694 nan 8.190 nan 0.000 0.444 330 R N 0.404 120.900 120.500 -0.007 0.000 3.270 330 R HA 0.219 4.559 4.340 -0.000 0.000 0.299 330 R C -1.285 175.036 176.300 0.035 0.000 1.188 330 R CA -0.244 55.863 56.100 0.013 0.000 1.090 330 R CB 1.088 31.396 30.300 0.013 0.000 1.329 330 R HN 1.013 nan 8.270 nan 0.000 0.381 331 E N 2.932 123.158 120.200 0.043 0.000 2.313 331 E HA 0.349 4.699 4.350 -0.000 0.000 0.276 331 E C -0.229 176.425 176.600 0.091 0.000 1.031 331 E CA -0.284 56.158 56.400 0.069 0.000 0.857 331 E CB 1.240 30.974 29.700 0.056 0.000 1.040 331 E HN 0.503 nan 8.360 nan 0.000 0.408 332 C N 1.435 120.822 119.300 0.144 0.000 3.235 332 C HA 0.697 5.157 4.460 -0.000 0.000 0.351 332 C C 0.749 175.808 174.990 0.116 0.000 1.520 332 C CA -1.028 58.072 59.018 0.136 0.000 1.474 332 C CB 0.995 28.856 27.740 0.202 0.000 2.019 332 C HN 0.871 nan 8.230 nan 0.000 0.446 333 G N 0.647 109.478 108.800 0.051 0.000 2.442 333 G HA2 0.434 4.394 3.960 -0.000 0.000 0.249 333 G HA3 0.434 4.394 3.960 -0.000 0.000 0.249 333 G C -0.171 174.744 174.900 0.024 0.000 1.263 333 G CA -0.289 44.818 45.100 0.011 0.000 0.846 333 G HN 0.741 nan 8.290 nan 0.000 0.555 334 R N 0.680 121.203 120.500 0.039 0.000 2.503 334 R HA -0.072 4.268 4.340 -0.000 0.000 0.271 334 R C 0.714 177.030 176.300 0.027 0.000 0.960 334 R CA 0.411 56.578 56.100 0.111 0.000 1.104 334 R CB 0.456 30.757 30.300 0.000 0.000 0.879 334 R HN 0.469 nan 8.270 nan 0.000 0.420 335 R N 2.461 123.010 120.500 0.082 0.000 2.390 335 R HA 0.015 4.355 4.340 -0.000 0.000 0.291 335 R C -0.377 175.938 176.300 0.024 0.000 1.070 335 R CA -0.284 55.786 56.100 -0.051 0.000 1.014 335 R CB 0.745 31.044 30.300 -0.003 0.000 1.007 335 R HN 0.583 nan 8.270 nan 0.000 0.466 336 E N 1.273 121.455 120.200 -0.030 0.000 2.498 336 E HA 0.033 4.383 4.350 -0.000 0.000 0.252 336 E C 0.524 177.130 176.600 0.009 0.000 1.025 336 E CA 1.012 57.407 56.400 -0.007 0.000 0.938 336 E CB 0.381 30.059 29.700 -0.037 0.000 0.947 336 E HN 0.921 nan 8.360 nan 0.000 0.478 337 G N 3.663 112.490 108.800 0.045 0.000 2.131 337 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.201 337 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.201 337 G C -0.657 174.284 174.900 0.068 0.000 1.000 337 G CA -0.544 44.584 45.100 0.045 0.000 0.680 337 G HN 0.528 nan 8.290 nan 0.000 0.514 338 D N 1.268 121.734 120.400 0.109 0.000 2.329 338 D HA 0.524 5.164 4.640 -0.000 0.000 0.232 338 D C -1.782 174.574 176.300 0.093 0.000 1.088 338 D CA -1.169 52.885 54.000 0.089 0.000 0.835 338 D CB 1.575 42.436 40.800 0.101 0.000 1.078 338 D HN 0.108 nan 8.370 nan 0.000 0.495 339 P HA 0.096 nan 4.420 nan 0.000 0.271 339 P C 0.274 177.536 177.300 -0.063 0.000 1.238 339 P CA -0.291 62.845 63.100 0.059 0.000 0.794 339 P CB 0.814 32.556 31.700 0.070 0.000 0.959 340 A N 0.063 122.893 122.820 0.017 0.000 1.975 340 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 340 A C 0.273 177.882 177.584 0.042 0.000 1.170 340 A CA 1.358 53.354 52.037 -0.068 0.000 0.656 340 A CB -0.683 18.409 19.000 0.153 0.000 0.821 340 A HN 0.595 nan 8.150 nan 0.000 0.449 341 Y N -1.381 118.905 120.300 -0.023 0.000 2.433 341 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 341 Y C -1.565 174.370 175.900 0.058 0.000 1.026 341 Y CA -1.022 57.087 58.100 0.015 0.000 1.037 341 Y CB 1.498 39.975 38.460 0.028 0.000 1.245 341 Y HN -0.007 nan 8.280 nan 0.000 0.443 342 L N 7.832 128.893 121.223 -0.270 0.000 2.563 342 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 342 L C -1.590 175.265 176.870 -0.025 0.000 1.034 342 L CA -0.607 54.216 54.840 -0.028 0.000 0.899 342 L CB 1.510 43.589 42.059 0.033 0.000 1.159 342 L HN 0.405 nan 8.230 nan 0.000 0.456 343 V N 1.665 121.458 119.914 -0.201 0.000 2.487 343 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 343 V C 0.421 176.311 176.094 -0.340 0.000 1.028 343 V CA -0.606 61.511 62.300 -0.304 0.000 0.860 343 V CB 1.995 33.548 31.823 -0.451 0.000 0.991 343 V HN 0.679 nan 8.190 nan 0.000 0.427 344 A N 3.842 126.077 122.820 -0.976 0.000 2.409 344 A HA 0.751 5.071 4.320 -0.000 0.000 0.262 344 A C 0.466 177.843 177.584 -0.345 0.000 1.113 344 A CA 0.110 51.543 52.037 -1.006 0.000 0.790 344 A CB 0.476 18.619 19.000 -1.427 0.000 1.046 344 A HN 1.360 nan 8.150 nan 0.000 0.496 345 A N 2.404 125.119 122.820 -0.176 0.000 2.252 345 A HA 0.553 4.873 4.320 -0.000 0.000 0.309 345 A C 0.705 178.284 177.584 -0.009 0.000 1.285 345 A CA -0.277 51.721 52.037 -0.065 0.000 0.900 345 A CB 0.214 19.197 19.000 -0.030 0.000 1.157 345 A HN 0.937 nan 8.150 nan 0.000 0.536 346 S N 1.870 117.593 115.700 0.038 0.000 2.575 346 S HA 0.045 4.515 4.470 -0.000 0.000 0.237 346 S C 0.544 175.239 174.600 0.158 0.000 0.975 346 S CA -0.151 58.134 58.200 0.142 0.000 0.960 346 S CB 0.009 63.371 63.200 0.269 0.000 0.822 346 S HN 0.775 nan 8.310 nan 0.000 0.472 347 D N 2.903 123.363 120.400 0.100 0.000 2.126 347 D HA -0.151 4.489 4.640 -0.000 0.000 0.190 347 D C 1.986 178.359 176.300 0.120 0.000 1.001 347 D CA 1.235 55.289 54.000 0.090 0.000 0.841 347 D CB -0.004 40.833 40.800 0.060 0.000 0.949 347 D HN 0.143 nan 8.370 nan 0.000 0.446 348 K N 0.295 120.787 120.400 0.153 0.000 2.026 348 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 348 K C 2.108 178.867 176.600 0.264 0.000 1.048 348 K CA 1.061 57.480 56.287 0.221 0.000 0.929 348 K CB -0.453 32.185 32.500 0.230 0.000 0.713 348 K HN 0.135 nan 8.250 nan 0.000 0.439 349 A N 1.594 124.556 122.820 0.236 0.000 1.883 349 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 349 A C 2.211 179.826 177.584 0.052 0.000 1.186 349 A CA 1.681 53.685 52.037 -0.056 0.000 0.624 349 A CB -0.438 18.563 19.000 0.001 0.000 0.822 349 A HN 0.307 nan 8.150 nan 0.000 0.444 350 R N -0.905 119.696 120.500 0.168 0.000 2.075 350 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 350 R C 2.365 178.708 176.300 0.071 0.000 1.126 350 R CA 1.332 57.509 56.100 0.129 0.000 0.963 350 R CB -0.286 30.069 30.300 0.090 0.000 0.858 350 R HN 0.779 nan 8.270 nan 0.000 0.435 351 E N 0.523 120.766 120.200 0.071 0.000 2.015 351 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 351 E C 1.895 178.528 176.600 0.054 0.000 0.991 351 E CA 1.303 57.740 56.400 0.063 0.000 0.802 351 E CB 0.234 29.978 29.700 0.074 0.000 0.759 351 E HN 0.081 nan 8.360 nan 0.000 0.447 352 V N 1.004 120.944 119.914 0.044 0.000 2.407 352 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 352 V C 2.236 178.284 176.094 -0.077 0.000 1.041 352 V CA 1.124 63.434 62.300 0.017 0.000 1.040 352 V CB -0.142 31.718 31.823 0.063 0.000 0.671 352 V HN 0.291 nan 8.190 nan 0.000 0.455 353 L N -0.024 121.078 121.223 -0.201 0.000 2.513 353 L HA 0.378 4.718 4.340 -0.000 0.000 0.222 353 L C 1.565 178.426 176.870 -0.015 0.000 1.096 353 L CA 0.778 55.503 54.840 -0.191 0.000 0.857 353 L CB -0.361 41.443 42.059 -0.426 0.000 1.026 353 L HN 0.508 nan 8.230 nan 0.000 0.469 354 G N 0.309 109.124 108.800 0.025 0.000 2.298 354 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 354 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 354 G C -0.427 174.541 174.900 0.114 0.000 1.075 354 G CA -0.150 44.986 45.100 0.060 0.000 0.960 354 G HN 0.356 nan 8.290 nan 0.000 0.502 355 W N 1.324 122.573 121.300 -0.085 0.000 2.345 355 W HA 0.648 5.308 4.660 -0.000 0.000 0.308 355 W C 0.233 176.726 176.519 -0.043 0.000 1.273 355 W CA -1.131 56.172 57.345 -0.071 0.000 1.243 355 W CB 0.561 29.960 29.460 -0.102 0.000 1.260 355 W HN 0.196 nan 8.180 nan 0.000 0.509 356 K N 8.484 128.663 120.400 -0.369 0.000 2.464 356 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 356 K C -2.355 173.819 176.600 -0.710 0.000 1.000 356 K CA -1.738 54.267 56.287 -0.469 0.000 0.951 356 K CB 1.336 33.699 32.500 -0.228 0.000 1.183 356 K HN 0.225 nan 8.250 nan 0.000 0.445 357 P HA 0.073 nan 4.420 nan 0.000 0.276 357 P C -0.266 176.825 177.300 -0.348 0.000 1.253 357 P CA -0.298 62.370 63.100 -0.719 0.000 0.766 357 P CB 1.094 32.306 31.700 -0.813 0.000 0.845 358 K N 2.324 122.578 120.400 -0.243 0.000 2.097 358 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 358 K C 0.245 176.650 176.600 -0.324 0.000 1.050 358 K CA 1.314 57.427 56.287 -0.290 0.000 0.938 358 K CB -0.272 32.015 32.500 -0.354 0.000 0.718 358 K HN 0.483 nan 8.250 nan 0.000 0.442 359 Y N 1.862 122.067 120.300 -0.158 0.000 2.365 359 Y HA 0.009 4.559 4.550 -0.000 0.000 0.340 359 Y C 0.673 176.544 175.900 -0.049 0.000 1.016 359 Y CA -0.507 57.538 58.100 -0.092 0.000 1.196 359 Y CB 0.849 39.272 38.460 -0.063 0.000 1.167 359 Y HN 0.190 nan 8.280 nan 0.000 0.509 360 D N -1.308 119.145 120.400 0.087 0.000 2.463 360 D HA 0.028 4.668 4.640 -0.000 0.000 0.237 360 D C 0.428 176.807 176.300 0.132 0.000 1.013 360 D CA 0.189 54.227 54.000 0.063 0.000 0.910 360 D CB -0.011 40.788 40.800 -0.002 0.000 1.080 360 D HN 0.433 nan 8.370 nan 0.000 0.498 361 T N -1.434 113.208 114.554 0.147 0.000 2.934 361 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 361 T C 0.734 175.525 174.700 0.152 0.000 1.005 361 T CA -0.930 61.278 62.100 0.180 0.000 1.041 361 T CB 1.934 70.878 68.868 0.126 0.000 1.042 361 T HN 0.017 nan 8.240 nan 0.000 0.505 362 L N 0.695 121.951 121.223 0.056 0.000 2.240 362 L HA 0.211 4.551 4.340 -0.000 0.000 0.211 362 L C 2.250 179.049 176.870 -0.119 0.000 1.106 362 L CA 1.548 56.281 54.840 -0.180 0.000 0.793 362 L CB -1.007 40.587 42.059 -0.775 0.000 0.927 362 L HN 0.807 nan 8.230 nan 0.000 0.446 363 E N 0.194 120.362 120.200 -0.053 0.000 2.051 363 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 363 E C 2.277 178.905 176.600 0.046 0.000 0.991 363 E CA 1.652 58.040 56.400 -0.020 0.000 0.799 363 E CB -0.513 29.192 29.700 0.008 0.000 0.748 363 E HN 0.591 nan 8.360 nan 0.000 0.449 364 A N 0.432 123.315 122.820 0.106 0.000 1.933 364 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 364 A C 2.203 179.922 177.584 0.226 0.000 1.175 364 A CA 1.157 53.310 52.037 0.193 0.000 0.628 364 A CB -0.623 18.524 19.000 0.245 0.000 0.814 364 A HN 0.181 nan 8.150 nan 0.000 0.444 365 I N -1.638 119.023 120.570 0.151 0.000 2.133 365 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 365 I C 2.576 178.702 176.117 0.015 0.000 1.074 365 I CA 1.811 63.132 61.300 0.035 0.000 1.342 365 I CB -0.380 37.623 38.000 0.006 0.000 1.053 365 I HN 0.352 nan 8.210 nan 0.000 0.404 366 M N 1.174 120.760 119.600 -0.022 0.000 2.128 366 M HA -0.318 4.162 4.480 -0.000 0.000 0.253 366 M C 2.045 178.404 176.300 0.099 0.000 1.079 366 M CA 2.024 57.313 55.300 -0.018 0.000 1.082 366 M CB -0.430 32.116 32.600 -0.091 0.000 1.335 366 M HN 0.156 nan 8.290 nan 0.000 0.401 367 E N -0.630 119.646 120.200 0.126 0.000 2.058 367 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 367 E C 1.907 178.638 176.600 0.219 0.000 0.997 367 E CA 2.449 58.968 56.400 0.199 0.000 0.801 367 E CB -0.616 29.187 29.700 0.171 0.000 0.746 367 E HN 0.741 nan 8.360 nan 0.000 0.450 368 T N -2.821 111.840 114.554 0.179 0.000 2.985 368 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 368 T C 2.130 176.947 174.700 0.194 0.000 1.076 368 T CA 1.128 63.340 62.100 0.185 0.000 1.135 368 T CB -0.283 68.705 68.868 0.200 0.000 0.890 368 T HN -0.009 nan 8.240 nan 0.000 0.480 369 S N -0.139 115.661 115.700 0.165 0.000 2.371 369 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 369 S C 1.451 176.251 174.600 0.333 0.000 1.029 369 S CA 0.712 59.030 58.200 0.197 0.000 0.978 369 S CB -0.548 62.711 63.200 0.099 0.000 0.833 369 S HN 0.714 nan 8.310 nan 0.000 0.466 370 W N 2.559 123.903 121.300 0.074 0.000 2.352 370 W HA -0.244 4.416 4.660 0.000 0.000 0.322 370 W C 2.263 178.836 176.519 0.089 0.000 1.208 370 W CA 1.730 59.108 57.345 0.055 0.000 1.286 370 W CB -0.340 29.132 29.460 0.020 0.000 1.167 370 W HN 0.179 nan 8.180 nan 0.000 0.469 371 K N 0.693 121.078 120.400 -0.026 0.000 2.097 371 K HA -0.341 3.979 4.320 -0.000 0.000 0.214 371 K C 1.903 178.502 176.600 -0.002 0.000 1.052 371 K CA 2.548 58.774 56.287 -0.102 0.000 0.932 371 K CB -1.585 30.952 32.500 0.061 0.000 0.716 371 K HN 0.278 nan 8.250 nan 0.000 0.455 372 F N 0.920 120.883 119.950 0.022 0.000 2.060 372 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 372 F C 2.417 178.275 175.800 0.097 0.000 1.120 372 F CA 2.073 60.117 58.000 0.073 0.000 1.205 372 F CB -0.969 38.058 39.000 0.045 0.000 0.986 372 F HN 0.207 nan 8.300 nan 0.000 0.470 373 Q N 1.265 121.003 119.800 -0.103 0.000 2.084 373 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 373 Q C 2.386 178.262 176.000 -0.206 0.000 0.978 373 Q CA 2.424 58.145 55.803 -0.138 0.000 0.844 373 Q CB -0.583 28.295 28.738 0.233 0.000 0.898 373 Q HN 0.613 nan 8.270 nan 0.000 0.426 374 R N -0.583 119.639 120.500 -0.464 0.000 2.189 374 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 374 R C 1.417 177.467 176.300 -0.417 0.000 1.092 374 R CA 1.716 57.399 56.100 -0.695 0.000 0.989 374 R CB -0.651 28.661 30.300 -1.646 0.000 0.876 374 R HN 0.349 nan 8.270 nan 0.000 0.457 375 T N -3.055 111.289 114.554 -0.350 0.000 3.060 375 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 375 T C -0.139 174.234 174.700 -0.545 0.000 1.079 375 T CA -0.035 61.854 62.100 -0.350 0.000 1.013 375 T CB -0.038 68.666 68.868 -0.273 0.000 0.975 375 T HN 0.350 nan 8.240 nan 0.000 0.518 376 H N 1.357 120.161 119.070 -0.443 0.000 2.418 376 H HA 0.382 4.938 4.556 -0.000 0.000 0.238 376 H C -2.243 172.907 175.328 -0.297 0.000 1.403 376 H CA -1.996 53.769 56.048 -0.471 0.000 1.419 376 H CB 1.324 30.578 29.762 -0.847 0.000 1.463 376 H HN 0.120 nan 8.280 nan 0.000 0.515 377 P HA -0.110 nan 4.420 nan 0.000 0.220 377 P C 0.503 177.817 177.300 0.024 0.000 1.148 377 P CA 1.115 64.233 63.100 0.031 0.000 0.803 377 P CB 0.452 32.142 31.700 -0.015 0.000 0.782 378 N N -1.637 116.954 118.700 -0.181 0.000 2.197 378 N HA 0.191 4.931 4.740 -0.000 0.000 0.228 378 N C 0.949 176.093 175.510 -0.609 0.000 1.212 378 N CA 0.757 53.657 53.050 -0.252 0.000 0.883 378 N CB 1.110 39.513 38.487 -0.141 0.000 1.107 378 N HN 0.075 nan 8.380 nan 0.000 0.519 379 G N 1.349 109.473 108.800 -1.126 0.000 2.642 379 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.231 379 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.231 379 G C 0.263 174.926 174.900 -0.394 0.000 1.338 379 G CA -0.091 44.357 45.100 -1.086 0.000 0.883 379 G HN 0.202 nan 8.290 nan 0.000 0.570 380 Y N 1.082 121.329 120.300 -0.090 0.000 2.569 380 Y HA 0.318 4.868 4.550 -0.000 0.000 0.293 380 Y C 2.448 178.352 175.900 0.005 0.000 1.144 380 Y CA 1.311 59.432 58.100 0.036 0.000 1.321 380 Y CB -0.951 37.540 38.460 0.052 0.000 0.982 380 Y HN 0.881 nan 8.280 nan 0.000 0.558 381 A N 0.000 122.846 122.820 0.044 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.037 52.037 0.000 0.000 0.836 381 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486