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 1wm1_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRGLYPPLAA YDSGWLDTGD GHRIYWELSG NPNGKPAVFI HGGPGGGISP DATA SEQUENCE HHRQLFDPER YKVLLFDQRG CGRSRPHASL DNNTTWHLVA DIERLREMAG DATA SEQUENCE VEQWLVFGGS WGSTLALAYA QTHPERVSEM VLRGIFTLRK QRLHWYYQDG DATA SEQUENCE ASRFFPEKWE RVLSILSDDE RKDVIAAYRQ RLTSADPQVQ LEAAKLWSVW DATA SEQUENCE EGETVTLLPS RESASFGEDD FALAFARIEN HYFTHLGFLE SDDQLLRNVP DATA SEQUENCE LIRHIPAVIV HGRYDMACQV QNAWDLAKAW PEAELHIVEG AGHSYDEPGI DATA SEQUENCE LHQLMIATDR FAG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.960 176.870 0.149 0.000 1.165 4 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 4 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 5 R N 1.093 121.833 120.500 0.400 0.000 2.594 5 R HA 0.618 5.001 4.340 0.071 0.000 0.272 5 R C 0.235 176.531 176.300 -0.006 0.000 1.074 5 R CA 0.006 56.145 56.100 0.065 0.000 1.105 5 R CB 1.313 31.554 30.300 -0.099 0.000 1.008 5 R HN 0.811 nan 8.270 nan 0.000 0.472 6 G N 1.103 109.844 108.800 -0.099 0.000 3.140 6 G HA2 0.517 4.520 3.960 0.071 0.000 0.271 6 G HA3 0.517 4.520 3.960 0.071 0.000 0.271 6 G C -0.529 174.266 174.900 -0.175 0.000 1.370 6 G CA -0.918 44.117 45.100 -0.108 0.000 1.014 6 G HN 0.340 nan 8.290 nan 0.000 0.541 7 L N -0.084 121.069 121.223 -0.117 0.000 2.452 7 L HA 0.253 4.636 4.340 0.071 0.000 0.267 7 L C -0.025 176.776 176.870 -0.116 0.000 1.188 7 L CA -0.517 54.275 54.840 -0.080 0.000 0.821 7 L CB 0.417 42.484 42.059 0.014 0.000 1.102 7 L HN 0.457 nan 8.230 nan 0.000 0.470 8 Y N 1.606 121.924 120.300 0.029 0.000 2.281 8 Y HA 0.139 4.731 4.550 0.071 0.000 0.337 8 Y C -1.598 174.328 175.900 0.044 0.000 1.304 8 Y CA -1.387 56.737 58.100 0.040 0.000 1.465 8 Y CB -0.032 38.462 38.460 0.056 0.000 1.350 8 Y HN 0.398 nan 8.280 nan 0.000 0.575 9 P HA 0.054 nan 4.420 nan 0.000 0.269 9 P C -2.627 174.750 177.300 0.127 0.000 1.215 9 P CA -1.147 62.035 63.100 0.138 0.000 0.780 9 P CB 0.077 31.846 31.700 0.115 0.000 0.898 10 P HA 0.156 nan 4.420 nan 0.000 0.268 10 P C -0.607 176.726 177.300 0.055 0.000 1.208 10 P CA 0.521 63.665 63.100 0.073 0.000 0.777 10 P CB 0.189 31.923 31.700 0.056 0.000 0.875 11 L N -1.459 119.786 121.223 0.035 0.000 2.612 11 L HA 0.853 5.235 4.340 0.071 0.000 0.256 11 L C -1.331 175.549 176.870 0.015 0.000 0.949 11 L CA -1.377 53.484 54.840 0.035 0.000 0.867 11 L CB 1.595 43.686 42.059 0.054 0.000 1.417 11 L HN 0.321 nan 8.230 nan 0.000 0.414 12 A N 1.728 124.560 122.820 0.021 0.000 2.286 12 A HA 0.880 5.242 4.320 0.071 0.000 0.286 12 A C 0.478 178.074 177.584 0.021 0.000 1.097 12 A CA 0.020 52.063 52.037 0.009 0.000 0.821 12 A CB 0.981 19.990 19.000 0.015 0.000 1.076 12 A HN 1.373 nan 8.150 nan 0.000 0.490 13 A N -0.154 122.658 122.820 -0.013 0.000 2.386 13 A HA 0.447 4.810 4.320 0.071 0.000 0.248 13 A C 0.398 177.985 177.584 0.004 0.000 1.082 13 A CA 0.259 52.260 52.037 -0.059 0.000 0.789 13 A CB -0.219 18.704 19.000 -0.128 0.000 1.025 13 A HN 1.583 nan 8.150 nan 0.000 0.490 14 Y N -0.772 119.539 120.300 0.019 0.000 2.482 14 Y HA 0.471 5.064 4.550 0.071 0.000 0.270 14 Y C 0.088 176.009 175.900 0.035 0.000 1.152 14 Y CA -0.240 57.876 58.100 0.026 0.000 1.292 14 Y CB 0.221 38.700 38.460 0.032 0.000 1.070 14 Y HN 0.521 nan 8.280 nan 0.000 0.528 15 D N -0.413 119.904 120.400 -0.137 0.000 2.685 15 D HA 0.466 5.149 4.640 0.071 0.000 0.236 15 D C -1.358 174.783 176.300 -0.266 0.000 1.233 15 D CA 0.082 54.045 54.000 -0.061 0.000 0.760 15 D CB 1.828 42.710 40.800 0.138 0.000 1.410 15 D HN 0.204 nan 8.370 nan 0.000 0.439 16 S N 0.160 115.564 115.700 -0.495 0.000 2.636 16 S HA 0.940 5.453 4.470 0.071 0.000 0.266 16 S C -0.246 173.486 174.600 -1.447 0.000 1.147 16 S CA -0.133 57.312 58.200 -1.258 0.000 0.815 16 S CB 1.450 64.172 63.200 -0.796 0.000 1.119 16 S HN 1.123 nan 8.310 nan 0.000 0.470 17 G N -0.773 106.805 108.800 -2.036 0.000 2.321 17 G HA2 0.436 4.438 3.960 0.071 0.000 0.296 17 G HA3 0.436 4.438 3.960 0.071 0.000 0.296 17 G C -2.349 171.993 174.900 -0.930 0.000 1.287 17 G CA -0.768 43.757 45.100 -0.958 0.000 0.846 17 G HN 0.653 nan 8.290 nan 0.000 0.508 18 W N 0.035 121.282 121.300 -0.089 0.000 2.656 18 W HA 0.607 5.309 4.660 0.071 0.000 0.327 18 W C -1.005 175.701 176.519 0.312 0.000 1.041 18 W CA -0.585 56.842 57.345 0.137 0.000 1.229 18 W CB 2.090 31.630 29.460 0.133 0.000 1.397 18 W HN 0.498 nan 8.180 nan 0.000 0.479 19 L N 3.871 125.409 121.223 0.525 0.000 2.296 19 L HA 0.380 4.762 4.340 0.071 0.000 0.286 19 L C -0.075 176.966 176.870 0.285 0.000 1.023 19 L CA 0.008 55.063 54.840 0.359 0.000 0.812 19 L CB 1.044 43.242 42.059 0.231 0.000 1.223 19 L HN 0.264 nan 8.230 nan 0.000 0.421 20 D N 2.424 122.955 120.400 0.219 0.000 2.312 20 D HA 0.082 4.765 4.640 0.071 0.000 0.252 20 D C 0.591 176.982 176.300 0.150 0.000 1.150 20 D CA 0.363 54.472 54.000 0.182 0.000 0.870 20 D CB 1.710 42.592 40.800 0.137 0.000 1.153 20 D HN 0.813 nan 8.370 nan 0.000 0.457 21 T N 0.389 115.045 114.554 0.169 0.000 3.065 21 T HA 0.235 4.627 4.350 0.071 0.000 0.252 21 T C 1.448 176.225 174.700 0.129 0.000 1.099 21 T CA 0.634 62.823 62.100 0.150 0.000 1.063 21 T CB 0.360 69.341 68.868 0.188 0.000 0.948 21 T HN 0.628 nan 8.240 nan 0.000 0.506 22 G N 2.511 111.381 108.800 0.117 0.000 2.217 22 G HA2 -0.257 3.746 3.960 0.071 0.000 0.246 22 G HA3 -0.257 3.746 3.960 0.071 0.000 0.246 22 G C 0.267 175.222 174.900 0.092 0.000 0.990 22 G CA 0.385 45.540 45.100 0.091 0.000 0.627 22 G HN 0.782 nan 8.290 nan 0.000 0.522 23 D N -1.117 119.358 120.400 0.125 0.000 2.593 23 D HA 0.482 5.165 4.640 0.071 0.000 0.241 23 D C 1.411 177.754 176.300 0.071 0.000 1.257 23 D CA 0.299 54.368 54.000 0.117 0.000 0.828 23 D CB -0.004 40.895 40.800 0.165 0.000 1.049 23 D HN 1.501 nan 8.370 nan 0.000 0.490 24 G N 0.175 108.985 108.800 0.018 0.000 2.134 24 G HA2 -0.200 3.802 3.960 0.071 0.000 0.209 24 G HA3 -0.200 3.802 3.960 0.071 0.000 0.209 24 G C -0.432 174.287 174.900 -0.303 0.000 0.993 24 G CA -0.459 44.563 45.100 -0.131 0.000 0.669 24 G HN 0.512 nan 8.290 nan 0.000 0.519 25 H N -0.336 118.777 119.070 0.072 0.000 2.600 25 H HA 0.561 5.159 4.556 0.071 0.000 0.357 25 H C -0.078 175.345 175.328 0.158 0.000 1.106 25 H CA -0.601 55.511 56.048 0.108 0.000 1.193 25 H CB 1.501 31.324 29.762 0.101 0.000 1.594 25 H HN 0.217 nan 8.280 nan 0.000 0.526 26 R N 3.092 123.788 120.500 0.327 0.000 2.422 26 R HA 0.324 4.706 4.340 0.071 0.000 0.307 26 R C 0.004 176.618 176.300 0.522 0.000 1.004 26 R CA -0.542 55.792 56.100 0.389 0.000 0.882 26 R CB 1.351 31.853 30.300 0.336 0.000 1.164 26 R HN 0.522 nan 8.270 nan 0.000 0.489 27 I N -0.272 120.560 120.570 0.437 0.000 2.365 27 I HA 0.343 4.555 4.170 0.071 0.000 0.291 27 I C -0.424 175.843 176.117 0.249 0.000 1.004 27 I CA -0.923 60.608 61.300 0.385 0.000 1.311 27 I CB 0.687 38.894 38.000 0.345 0.000 1.401 27 I HN 0.473 nan 8.210 nan 0.000 0.491 28 Y N 8.386 128.627 120.300 -0.098 0.000 2.359 28 Y HA 0.372 4.964 4.550 0.070 0.000 0.330 28 Y C -0.598 175.211 175.900 -0.151 0.000 1.143 28 Y CA -0.366 57.357 58.100 -0.629 0.000 1.318 28 Y CB 0.637 38.665 38.460 -0.720 0.000 1.234 28 Y HN 0.769 nan 8.280 nan 0.000 0.522 29 W N 5.590 126.259 121.300 -1.052 0.000 3.047 29 W HA 0.641 5.343 4.660 0.070 0.000 0.341 29 W C -1.909 174.091 176.519 -0.865 0.000 1.225 29 W CA -1.027 55.937 57.345 -0.635 0.000 1.150 29 W CB 1.230 30.519 29.460 -0.284 0.000 1.470 29 W HN 0.701 nan 8.180 nan 0.000 0.578 30 E N 0.831 120.963 120.200 -0.113 0.000 2.390 30 E HA 0.658 5.050 4.350 0.071 0.000 0.280 30 E C -2.266 174.352 176.600 0.029 0.000 0.992 30 E CA -1.033 55.242 56.400 -0.208 0.000 0.790 30 E CB 2.497 32.001 29.700 -0.327 0.000 1.248 30 E HN 0.476 nan 8.360 nan 0.000 0.447 31 L N 1.753 122.900 121.223 -0.128 0.000 2.322 31 L HA 0.631 5.014 4.340 0.071 0.000 0.281 31 L C -0.426 176.081 176.870 -0.605 0.000 1.014 31 L CA -0.763 53.865 54.840 -0.354 0.000 0.815 31 L CB 1.945 43.696 42.059 -0.513 0.000 1.247 31 L HN 0.660 nan 8.230 nan 0.000 0.421 32 S N 1.282 116.802 115.700 -0.299 0.000 2.599 32 S HA 0.933 5.445 4.470 0.071 0.000 0.287 32 S C 0.022 174.702 174.600 0.133 0.000 1.105 32 S CA 0.395 58.545 58.200 -0.083 0.000 0.899 32 S CB 1.854 65.015 63.200 -0.065 0.000 1.100 32 S HN 1.060 nan 8.310 nan 0.000 0.482 33 G N 3.383 112.320 108.800 0.229 0.000 2.662 33 G HA2 -0.146 3.857 3.960 0.071 0.000 0.236 33 G HA3 -0.146 3.857 3.960 0.071 0.000 0.236 33 G C -0.670 174.356 174.900 0.210 0.000 1.212 33 G CA 0.004 45.224 45.100 0.199 0.000 0.968 33 G HN 0.960 nan 8.290 nan 0.000 0.576 34 N N 2.523 121.319 118.700 0.160 0.000 2.476 34 N HA 0.471 5.253 4.740 0.071 0.000 0.257 34 N C -1.054 174.483 175.510 0.044 0.000 0.970 34 N CA -1.651 51.424 53.050 0.041 0.000 0.938 34 N CB 2.356 40.853 38.487 0.016 0.000 1.144 34 N HN 0.196 nan 8.380 nan 0.000 0.500 35 P HA -0.085 nan 4.420 nan 0.000 0.222 35 P C -0.126 177.172 177.300 -0.003 0.000 1.142 35 P CA 1.279 64.327 63.100 -0.087 0.000 0.788 35 P CB 0.471 31.933 31.700 -0.396 0.000 0.767 36 N N -1.104 117.581 118.700 -0.025 0.000 2.205 36 N HA 0.143 4.926 4.740 0.071 0.000 0.201 36 N C 1.234 176.748 175.510 0.007 0.000 1.128 36 N CA -0.010 53.034 53.050 -0.009 0.000 0.867 36 N CB 0.090 38.560 38.487 -0.029 0.000 0.996 36 N HN 0.075 nan 8.380 nan 0.000 0.503 37 G N 0.651 109.465 108.800 0.023 0.000 2.583 37 G HA2 -0.002 4.001 3.960 0.071 0.000 0.275 37 G HA3 -0.002 4.001 3.960 0.071 0.000 0.275 37 G C -0.237 174.683 174.900 0.034 0.000 1.342 37 G CA -0.474 44.635 45.100 0.016 0.000 1.030 37 G HN 0.119 nan 8.290 nan 0.000 0.520 38 K N 1.355 121.746 120.400 -0.015 0.000 2.379 38 K HA 0.157 4.520 4.320 0.071 0.000 0.284 38 K C -2.075 174.653 176.600 0.214 0.000 1.044 38 K CA -1.273 55.032 56.287 0.030 0.000 0.974 38 K CB 0.743 33.147 32.500 -0.160 0.000 0.962 38 K HN 0.157 nan 8.250 nan 0.000 0.474 39 P HA 0.110 nan 4.420 nan 0.000 0.276 39 P C -1.453 176.070 177.300 0.370 0.000 1.230 39 P CA -0.236 63.047 63.100 0.304 0.000 0.776 39 P CB 1.400 33.266 31.700 0.276 0.000 0.888 40 A N 3.028 125.992 122.820 0.240 0.000 2.594 40 A HA 0.605 4.967 4.320 0.071 0.000 0.295 40 A C -1.530 175.834 177.584 -0.367 0.000 1.071 40 A CA -0.729 51.287 52.037 -0.035 0.000 0.685 40 A CB 1.966 20.860 19.000 -0.177 0.000 1.285 40 A HN 0.401 nan 8.150 nan 0.000 0.405 41 V N 1.922 121.430 119.914 -0.678 0.000 2.588 41 V HA 0.751 4.914 4.120 0.071 0.000 0.304 41 V C -1.535 174.371 176.094 -0.313 0.000 1.042 41 V CA -0.711 61.127 62.300 -0.770 0.000 0.877 41 V CB 1.463 32.309 31.823 -1.629 0.000 0.996 41 V HN 1.044 nan 8.190 nan 0.000 0.425 42 F N 7.532 127.319 119.950 -0.271 0.000 2.415 42 F HA 0.680 5.250 4.527 0.072 0.000 0.348 42 F C -0.276 175.455 175.800 -0.115 0.000 1.119 42 F CA -0.667 57.270 58.000 -0.105 0.000 1.069 42 F CB 1.037 39.957 39.000 -0.134 0.000 1.124 42 F HN 0.408 nan 8.300 nan 0.000 0.472 43 I N 7.485 127.563 120.570 -0.820 0.000 2.354 43 I HA 0.191 4.404 4.170 0.071 0.000 0.286 43 I C 0.206 175.756 176.117 -0.945 0.000 1.007 43 I CA -0.757 60.097 61.300 -0.742 0.000 1.167 43 I CB 0.798 38.522 38.000 -0.460 0.000 1.320 43 I HN 0.644 nan 8.210 nan 0.000 0.458 44 H N 4.537 123.217 119.070 -0.651 0.000 2.660 44 H HA 0.478 5.077 4.556 0.070 0.000 0.374 44 H C 0.131 175.453 175.328 -0.009 0.000 1.291 44 H CA -0.567 55.283 56.048 -0.330 0.000 1.437 44 H CB 1.099 30.857 29.762 -0.008 0.000 1.509 44 H HN 0.600 nan 8.280 nan 0.000 0.614 45 G N -1.519 107.537 108.800 0.427 0.000 2.543 45 G HA2 0.490 4.493 3.960 0.071 0.000 0.267 45 G HA3 0.490 4.493 3.960 0.071 0.000 0.267 45 G C 0.326 175.637 174.900 0.685 0.000 1.406 45 G CA -0.189 45.255 45.100 0.572 0.000 1.048 45 G HN 1.071 nan 8.290 nan 0.000 0.548 46 G N -0.690 108.474 108.800 0.606 0.000 1.920 46 G HA2 -0.060 3.943 3.960 0.071 0.000 0.210 46 G HA3 -0.060 3.943 3.960 0.071 0.000 0.210 46 G C -2.510 172.432 174.900 0.070 0.000 1.302 46 G CA 0.138 45.466 45.100 0.380 0.000 1.333 46 G HN 0.837 nan 8.290 nan 0.000 0.452 47 P HA 0.373 nan 4.420 nan 0.000 0.271 47 P C 0.940 178.016 177.300 -0.374 0.000 1.233 47 P CA 2.105 64.657 63.100 -0.913 0.000 0.789 47 P CB 0.548 31.068 31.700 -1.967 0.000 0.951 48 G N -0.276 108.463 108.800 -0.102 0.000 2.141 48 G HA2 -0.213 3.790 3.960 0.071 0.000 0.242 48 G HA3 -0.213 3.790 3.960 0.071 0.000 0.242 48 G C 1.014 176.034 174.900 0.200 0.000 0.982 48 G CA 0.235 45.339 45.100 0.006 0.000 0.662 48 G HN 0.790 nan 8.290 nan 0.000 0.527 49 G N -0.133 108.824 108.800 0.261 0.000 2.430 49 G HA2 0.524 4.527 3.960 0.071 0.000 0.216 49 G HA3 0.524 4.527 3.960 0.071 0.000 0.216 49 G C 1.473 176.325 174.900 -0.080 0.000 1.146 49 G CA 1.610 46.875 45.100 0.275 0.000 0.793 49 G HN 2.195 nan 8.290 nan 0.000 0.537 50 G N -0.240 108.051 108.800 -0.848 0.000 2.733 50 G HA2 -0.036 3.967 3.960 0.071 0.000 0.686 50 G HA3 -0.036 3.967 3.960 0.071 0.000 0.686 50 G C 0.017 174.773 174.900 -0.240 0.000 1.373 50 G CA -0.285 44.464 45.100 -0.585 0.000 0.838 50 G HN 1.138 nan 8.290 nan 0.000 0.588 51 I N -1.565 119.035 120.570 0.050 0.000 2.677 51 I HA 0.842 5.055 4.170 0.071 0.000 0.305 51 I C 0.507 176.713 176.117 0.148 0.000 0.988 51 I CA -0.319 61.178 61.300 0.328 0.000 1.260 51 I CB 1.903 40.097 38.000 0.324 0.000 1.410 51 I HN 0.858 nan 8.210 nan 0.000 0.523 52 S N 3.123 118.838 115.700 0.024 0.000 2.566 52 S HA 0.569 5.081 4.470 0.071 0.000 0.298 52 S C -1.751 172.632 174.600 -0.361 0.000 1.083 52 S CA -1.704 56.291 58.200 -0.341 0.000 0.978 52 S CB 1.780 64.615 63.200 -0.609 0.000 1.073 52 S HN 0.655 nan 8.310 nan 0.000 0.491 53 P HA -0.130 nan 4.420 nan 0.000 0.221 53 P C 0.841 177.945 177.300 -0.327 0.000 1.145 53 P CA 1.225 64.138 63.100 -0.311 0.000 0.795 53 P CB -0.176 31.321 31.700 -0.338 0.000 0.775 54 H N -0.942 117.988 119.070 -0.234 0.000 2.491 54 H HA -0.064 4.535 4.556 0.071 0.000 0.290 54 H C 1.921 177.137 175.328 -0.186 0.000 1.050 54 H CA 0.935 56.883 56.048 -0.166 0.000 1.309 54 H CB -0.758 28.938 29.762 -0.109 0.000 1.392 54 H HN 0.357 nan 8.280 nan 0.000 0.554 55 H N 0.705 119.663 119.070 -0.187 0.000 2.518 55 H HA 0.000 4.599 4.556 0.071 0.000 0.289 55 H C 2.055 177.168 175.328 -0.359 0.000 1.051 55 H CA 0.444 56.173 56.048 -0.531 0.000 1.280 55 H CB 0.140 29.219 29.762 -1.139 0.000 1.380 55 H HN 0.367 nan 8.280 nan 0.000 0.566 56 R N 0.604 121.051 120.500 -0.088 0.000 2.115 56 R HA -0.055 4.328 4.340 0.071 0.000 0.226 56 R C 1.590 177.954 176.300 0.106 0.000 1.100 56 R CA 0.742 56.835 56.100 -0.011 0.000 0.980 56 R CB -0.022 30.261 30.300 -0.028 0.000 0.875 56 R HN 0.466 nan 8.270 nan 0.000 0.445 57 Q N 0.573 120.435 119.800 0.103 0.000 2.431 57 Q HA 0.039 4.422 4.340 0.071 0.000 0.210 57 Q C 1.264 177.370 176.000 0.177 0.000 0.958 57 Q CA 0.327 56.236 55.803 0.177 0.000 0.957 57 Q CB 0.193 29.035 28.738 0.173 0.000 1.007 57 Q HN 0.351 nan 8.270 nan 0.000 0.511 58 L N -0.405 120.837 121.223 0.032 0.000 2.567 58 L HA 0.176 4.558 4.340 0.071 0.000 0.225 58 L C -0.343 176.184 176.870 -0.572 0.000 1.119 58 L CA 0.078 54.731 54.840 -0.312 0.000 0.871 58 L CB 0.419 42.036 42.059 -0.736 0.000 1.036 58 L HN 0.114 nan 8.230 nan 0.000 0.459 59 F N -1.070 118.866 119.950 -0.024 0.000 2.540 59 F HA 0.248 4.818 4.527 0.071 0.000 0.317 59 F C 0.408 176.182 175.800 -0.044 0.000 1.104 59 F CA -1.707 56.258 58.000 -0.057 0.000 0.913 59 F CB 0.781 39.597 39.000 -0.307 0.000 1.170 59 F HN -0.205 nan 8.300 nan 0.000 0.450 60 D N 5.603 126.065 120.400 0.103 0.000 2.570 60 D HA -0.042 4.641 4.640 0.071 0.000 0.243 60 D C -1.375 174.809 176.300 -0.194 0.000 1.171 60 D CA -0.772 52.917 54.000 -0.518 0.000 0.879 60 D CB 1.317 42.038 40.800 -0.132 0.000 1.143 60 D HN 0.247 nan 8.370 nan 0.000 0.511 61 P HA -0.155 nan 4.420 nan 0.000 0.218 61 P C 0.651 177.930 177.300 -0.035 0.000 1.148 61 P CA 1.214 64.263 63.100 -0.085 0.000 0.822 61 P CB 0.338 31.989 31.700 -0.081 0.000 0.784 62 E N -0.601 119.552 120.200 -0.079 0.000 2.299 62 E HA 0.015 4.407 4.350 0.071 0.000 0.193 62 E C 2.061 178.637 176.600 -0.040 0.000 0.998 62 E CA 0.408 56.781 56.400 -0.044 0.000 0.851 62 E CB -0.019 29.654 29.700 -0.045 0.000 0.795 62 E HN 0.228 nan 8.360 nan 0.000 0.492 63 R N -0.873 119.595 120.500 -0.053 0.000 2.373 63 R HA 0.165 4.547 4.340 0.071 0.000 0.221 63 R C -0.389 175.797 176.300 -0.190 0.000 0.893 63 R CA -0.008 56.015 56.100 -0.128 0.000 1.049 63 R CB 0.685 30.869 30.300 -0.193 0.000 1.119 63 R HN 0.010 nan 8.270 nan 0.000 0.535 64 Y N 0.579 120.907 120.300 0.046 0.000 2.409 64 Y HA 0.326 4.919 4.550 0.071 0.000 0.339 64 Y C -0.148 175.778 175.900 0.043 0.000 1.033 64 Y CA -1.071 57.067 58.100 0.063 0.000 1.094 64 Y CB 1.530 40.053 38.460 0.105 0.000 1.210 64 Y HN -0.338 nan 8.280 nan 0.000 0.456 65 K N 3.430 123.981 120.400 0.252 0.000 2.414 65 K HA 0.552 4.915 4.320 0.071 0.000 0.251 65 K C -1.845 174.815 176.600 0.101 0.000 1.037 65 K CA -0.319 56.085 56.287 0.195 0.000 0.980 65 K CB 0.353 32.968 32.500 0.191 0.000 1.280 65 K HN 0.513 nan 8.250 nan 0.000 0.451 66 V N 5.205 125.100 119.914 -0.031 0.000 2.439 66 V HA 0.282 4.444 4.120 0.071 0.000 0.282 66 V C -0.155 175.852 176.094 -0.146 0.000 1.039 66 V CA -1.023 61.128 62.300 -0.248 0.000 0.913 66 V CB 1.372 32.861 31.823 -0.558 0.000 0.983 66 V HN 0.627 nan 8.190 nan 0.000 0.460 67 L N 6.921 128.073 121.223 -0.118 0.000 2.287 67 L HA 0.647 5.029 4.340 0.071 0.000 0.287 67 L C -1.028 175.861 176.870 0.031 0.000 1.022 67 L CA -0.130 54.706 54.840 -0.007 0.000 0.814 67 L CB 1.162 43.270 42.059 0.082 0.000 1.217 67 L HN 0.545 nan 8.230 nan 0.000 0.420 68 L N 6.797 128.091 121.223 0.119 0.000 2.362 68 L HA 0.675 5.057 4.340 0.071 0.000 0.271 68 L C -0.513 176.576 176.870 0.365 0.000 1.002 68 L CA -0.434 54.544 54.840 0.230 0.000 0.818 68 L CB 1.845 43.963 42.059 0.098 0.000 1.298 68 L HN 0.554 nan 8.230 nan 0.000 0.420 69 F N -1.603 118.443 119.950 0.161 0.000 2.654 69 F HA 0.623 5.192 4.527 0.071 0.000 0.308 69 F C -1.212 174.764 175.800 0.293 0.000 1.108 69 F CA -1.277 56.825 58.000 0.169 0.000 0.957 69 F CB 1.160 40.234 39.000 0.124 0.000 1.309 69 F HN 0.272 nan 8.300 nan 0.000 0.446 70 D N 2.514 123.088 120.400 0.291 0.000 2.280 70 D HA 0.230 4.913 4.640 0.071 0.000 0.243 70 D C -0.396 176.091 176.300 0.311 0.000 1.129 70 D CA 0.042 54.224 54.000 0.303 0.000 0.848 70 D CB 1.627 42.601 40.800 0.290 0.000 1.107 70 D HN 0.647 nan 8.370 nan 0.000 0.471 71 Q N 1.173 121.141 119.800 0.280 0.000 2.454 71 Q HA 0.160 4.542 4.340 0.071 0.000 0.247 71 Q C 0.288 176.421 176.000 0.221 0.000 1.028 71 Q CA -0.198 55.727 55.803 0.202 0.000 0.910 71 Q CB 0.973 29.730 28.738 0.032 0.000 1.276 71 Q HN 0.165 nan 8.270 nan 0.000 0.489 72 R N 0.586 121.177 120.500 0.152 0.000 2.481 72 R HA -0.089 4.294 4.340 0.071 0.000 0.291 72 R C 0.977 177.331 176.300 0.090 0.000 0.934 72 R CA 1.029 57.166 56.100 0.062 0.000 1.116 72 R CB -0.507 29.647 30.300 -0.243 0.000 0.895 72 R HN 1.033 nan 8.270 nan 0.000 0.410 73 G N 1.138 110.037 108.800 0.165 0.000 2.184 73 G HA2 -0.350 3.652 3.960 0.071 0.000 0.264 73 G HA3 -0.350 3.652 3.960 0.071 0.000 0.264 73 G C 0.257 175.159 174.900 0.003 0.000 0.975 73 G CA 0.253 45.401 45.100 0.081 0.000 0.642 73 G HN 0.873 nan 8.290 nan 0.000 0.536 74 C N -2.231 117.122 119.300 0.087 0.000 2.913 74 C HA 1.015 5.518 4.460 0.071 0.000 0.322 74 C C 1.877 176.962 174.990 0.158 0.000 1.292 74 C CA 0.475 59.543 59.018 0.082 0.000 1.649 74 C CB 1.498 29.263 27.740 0.041 0.000 2.139 74 C HN 2.428 nan 8.230 nan 0.000 0.475 75 G N 1.556 110.448 108.800 0.152 0.000 2.591 75 G HA2 -0.274 3.728 3.960 0.071 0.000 0.298 75 G HA3 -0.274 3.728 3.960 0.071 0.000 0.298 75 G C 0.596 175.568 174.900 0.121 0.000 1.195 75 G CA 0.762 45.927 45.100 0.108 0.000 0.989 75 G HN 1.048 nan 8.290 nan 0.000 0.551 76 R N 0.667 121.202 120.500 0.059 0.000 2.334 76 R HA 0.344 4.726 4.340 0.071 0.000 0.216 76 R C 0.639 177.179 176.300 0.401 0.000 0.905 76 R CA 0.419 56.581 56.100 0.105 0.000 1.064 76 R CB 0.228 30.337 30.300 -0.319 0.000 1.046 76 R HN 0.295 nan 8.270 nan 0.000 0.508 77 S N 1.410 117.322 115.700 0.354 0.000 2.548 77 S HA 0.271 4.784 4.470 0.071 0.000 0.277 77 S C 0.037 174.864 174.600 0.379 0.000 1.315 77 S CA -0.332 58.126 58.200 0.431 0.000 1.050 77 S CB 0.880 64.292 63.200 0.352 0.000 0.918 77 S HN 0.098 nan 8.310 nan 0.000 0.497 78 R N 2.305 123.035 120.500 0.383 0.000 2.664 78 R HA 0.513 4.896 4.340 0.071 0.000 0.286 78 R C -3.000 173.410 176.300 0.184 0.000 0.967 78 R CA -2.821 53.421 56.100 0.237 0.000 0.933 78 R CB 0.061 30.448 30.300 0.144 0.000 1.146 78 R HN 0.313 nan 8.270 nan 0.000 0.468 79 P HA 0.081 nan 4.420 nan 0.000 0.280 79 P C -0.364 177.009 177.300 0.123 0.000 1.244 79 P CA -0.223 62.918 63.100 0.068 0.000 0.784 79 P CB 0.404 32.092 31.700 -0.020 0.000 0.913 80 H N 3.763 122.864 119.070 0.051 0.000 2.964 80 H HA 0.109 4.708 4.556 0.071 0.000 0.328 80 H C 0.849 176.190 175.328 0.021 0.000 1.030 80 H CA 1.101 57.178 56.048 0.049 0.000 1.445 80 H CB 0.296 30.079 29.762 0.036 0.000 1.449 80 H HN 0.712 nan 8.280 nan 0.000 0.581 81 A N 3.856 126.324 122.820 -0.586 0.000 2.847 81 A HA -0.235 4.128 4.320 0.071 0.000 0.263 81 A C 0.855 178.327 177.584 -0.185 0.000 1.391 81 A CA 1.113 52.894 52.037 -0.426 0.000 0.866 81 A CB -1.971 16.787 19.000 -0.403 0.000 1.057 81 A HN 0.732 nan 8.150 nan 0.000 0.673 82 S N -1.005 114.637 115.700 -0.096 0.000 2.528 82 S HA 0.600 5.112 4.470 0.071 0.000 0.277 82 S C 0.915 175.470 174.600 -0.074 0.000 1.297 82 S CA -0.059 58.111 58.200 -0.049 0.000 1.052 82 S CB 0.319 63.531 63.200 0.020 0.000 0.917 82 S HN 0.661 nan 8.310 nan 0.000 0.492 83 L N 3.070 124.199 121.223 -0.155 0.000 2.693 83 L HA 0.314 4.696 4.340 0.071 0.000 0.235 83 L C -0.041 176.685 176.870 -0.240 0.000 1.127 83 L CA -0.185 54.455 54.840 -0.333 0.000 0.914 83 L CB 0.069 41.814 42.059 -0.524 0.000 1.193 83 L HN 0.544 nan 8.230 nan 0.000 0.502 84 D N 1.423 121.774 120.400 -0.083 0.000 2.350 84 D HA 0.053 4.736 4.640 0.071 0.000 0.249 84 D C 0.249 176.559 176.300 0.016 0.000 1.119 84 D CA 0.035 54.015 54.000 -0.034 0.000 0.886 84 D CB 0.744 41.527 40.800 -0.027 0.000 1.195 84 D HN 0.116 nan 8.370 nan 0.000 0.437 85 N N 1.585 120.222 118.700 -0.105 0.000 2.714 85 N HA -0.238 4.544 4.740 0.071 0.000 0.252 85 N C -0.572 174.565 175.510 -0.621 0.000 1.014 85 N CA 0.126 52.927 53.050 -0.415 0.000 0.735 85 N CB -0.639 37.688 38.487 -0.268 0.000 0.924 85 N HN 0.295 nan 8.380 nan 0.000 0.540 86 N N 1.128 119.615 118.700 -0.355 0.000 2.851 86 N HA 0.177 4.960 4.740 0.071 0.000 0.248 86 N C -0.855 174.492 175.510 -0.272 0.000 1.221 86 N CA 0.021 52.934 53.050 -0.229 0.000 0.847 86 N CB 0.798 39.239 38.487 -0.078 0.000 1.150 86 N HN 0.331 nan 8.380 nan 0.000 0.507 87 T N -1.918 112.431 114.554 -0.342 0.000 2.865 87 T HA 0.330 4.722 4.350 0.071 0.000 0.294 87 T C 1.241 175.776 174.700 -0.275 0.000 1.119 87 T CA -0.425 61.108 62.100 -0.944 0.000 1.007 87 T CB 0.997 69.045 68.868 -1.367 0.000 1.225 87 T HN 0.061 nan 8.240 nan 0.000 0.515 88 T N 0.337 114.692 114.554 -0.332 0.000 2.699 88 T HA -0.117 4.276 4.350 0.071 0.000 0.268 88 T C 1.265 175.710 174.700 -0.425 0.000 1.036 88 T CA 2.078 64.073 62.100 -0.176 0.000 1.147 88 T CB -0.544 68.024 68.868 -0.499 0.000 0.862 88 T HN 0.760 nan 8.240 nan 0.000 0.446 89 W N 0.513 121.854 121.300 0.069 0.000 2.425 89 W HA 0.022 4.724 4.660 0.070 0.000 0.277 89 W C 2.247 178.755 176.519 -0.018 0.000 1.231 89 W CA 0.264 57.613 57.345 0.007 0.000 1.248 89 W CB -0.446 28.963 29.460 -0.085 0.000 1.117 89 W HN 0.453 nan 8.180 nan 0.000 0.568 90 H N 0.004 119.134 119.070 0.101 0.000 2.363 90 H HA -0.066 4.532 4.556 0.070 0.000 0.301 90 H C 2.214 177.596 175.328 0.089 0.000 1.074 90 H CA 1.682 57.775 56.048 0.076 0.000 1.354 90 H CB -0.477 29.277 29.762 -0.014 0.000 1.397 90 H HN 0.053 nan 8.280 nan 0.000 0.516 91 L N -0.303 121.053 121.223 0.222 0.000 2.083 91 L HA -0.155 4.227 4.340 0.071 0.000 0.209 91 L C 2.211 179.185 176.870 0.174 0.000 1.083 91 L CA 0.685 55.647 54.840 0.203 0.000 0.752 91 L CB -0.452 41.754 42.059 0.245 0.000 0.899 91 L HN 0.180 nan 8.230 nan 0.000 0.433 92 V N 0.371 120.404 119.914 0.199 0.000 2.343 92 V HA -0.299 3.863 4.120 0.071 0.000 0.247 92 V C 2.798 179.077 176.094 0.308 0.000 1.051 92 V CA 1.885 64.368 62.300 0.306 0.000 1.036 92 V CB -0.842 31.242 31.823 0.435 0.000 0.654 92 V HN 0.487 nan 8.190 nan 0.000 0.451 93 A N -0.232 122.737 122.820 0.248 0.000 1.898 93 A HA -0.233 4.129 4.320 0.071 0.000 0.216 93 A C 1.979 179.618 177.584 0.091 0.000 1.181 93 A CA 1.903 54.047 52.037 0.179 0.000 0.620 93 A CB -0.613 18.475 19.000 0.147 0.000 0.819 93 A HN 0.526 nan 8.150 nan 0.000 0.442 94 D N 0.170 120.615 120.400 0.076 0.000 2.149 94 D HA -0.137 4.545 4.640 0.071 0.000 0.198 94 D C 1.776 177.979 176.300 -0.163 0.000 0.990 94 D CA 1.186 55.177 54.000 -0.014 0.000 0.839 94 D CB -0.356 40.465 40.800 0.035 0.000 0.948 94 D HN 0.546 nan 8.370 nan 0.000 0.460 95 I N 0.913 121.383 120.570 -0.167 0.000 2.286 95 I HA -0.195 4.017 4.170 0.071 0.000 0.248 95 I C 2.301 178.362 176.117 -0.093 0.000 1.115 95 I CA 0.902 62.028 61.300 -0.290 0.000 1.392 95 I CB -0.083 37.629 38.000 -0.481 0.000 1.065 95 I HN -0.088 nan 8.210 nan 0.000 0.418 96 E N 0.913 121.110 120.200 -0.004 0.000 2.072 96 E HA -0.154 4.239 4.350 0.071 0.000 0.191 96 E C 2.305 178.834 176.600 -0.119 0.000 0.985 96 E CA 0.976 57.349 56.400 -0.046 0.000 0.801 96 E CB -0.168 29.470 29.700 -0.104 0.000 0.750 96 E HN 0.460 nan 8.360 nan 0.000 0.452 97 R N 0.327 120.765 120.500 -0.103 0.000 2.080 97 R HA -0.094 4.289 4.340 0.071 0.000 0.236 97 R C 2.650 178.835 176.300 -0.191 0.000 1.137 97 R CA 1.100 57.127 56.100 -0.120 0.000 0.943 97 R CB -0.521 29.732 30.300 -0.079 0.000 0.846 97 R HN 0.165 nan 8.270 nan 0.000 0.431 98 L N 0.117 121.200 121.223 -0.233 0.000 2.131 98 L HA -0.158 4.224 4.340 0.071 0.000 0.210 98 L C 2.815 179.526 176.870 -0.264 0.000 1.092 98 L CA 1.149 55.806 54.840 -0.305 0.000 0.759 98 L CB -0.363 41.476 42.059 -0.367 0.000 0.903 98 L HN 0.201 nan 8.230 nan 0.000 0.435 99 R N 0.319 120.660 120.500 -0.264 0.000 2.075 99 R HA -0.155 4.228 4.340 0.071 0.000 0.232 99 R C 2.110 178.137 176.300 -0.456 0.000 1.126 99 R CA 1.438 57.172 56.100 -0.609 0.000 0.963 99 R CB -0.023 29.828 30.300 -0.749 0.000 0.858 99 R HN 0.424 nan 8.270 nan 0.000 0.435 100 E N 0.423 120.435 120.200 -0.315 0.000 2.106 100 E HA -0.249 4.144 4.350 0.071 0.000 0.192 100 E C 2.027 178.490 176.600 -0.229 0.000 0.984 100 E CA 1.312 57.566 56.400 -0.243 0.000 0.806 100 E CB -0.209 29.384 29.700 -0.179 0.000 0.750 100 E HN 0.407 nan 8.360 nan 0.000 0.458 101 M N 1.105 120.551 119.600 -0.256 0.000 2.065 101 M HA -0.168 4.354 4.480 0.071 0.000 0.259 101 M C 2.193 178.328 176.300 -0.276 0.000 1.071 101 M CA 2.089 57.224 55.300 -0.276 0.000 1.109 101 M CB -0.172 32.187 32.600 -0.402 0.000 1.313 101 M HN 0.081 nan 8.290 nan 0.000 0.408 102 A N -0.025 122.607 122.820 -0.314 0.000 2.248 102 A HA 0.222 4.584 4.320 0.071 0.000 0.210 102 A C 1.421 178.901 177.584 -0.173 0.000 1.174 102 A CA 0.899 52.798 52.037 -0.231 0.000 0.750 102 A CB -1.438 17.453 19.000 -0.182 0.000 0.780 102 A HN 0.979 nan 8.150 nan 0.000 0.478 103 G N -0.971 107.708 108.800 -0.201 0.000 2.295 103 G HA2 -0.162 3.841 3.960 0.071 0.000 0.287 103 G HA3 -0.162 3.841 3.960 0.071 0.000 0.287 103 G C -0.013 174.775 174.900 -0.187 0.000 1.055 103 G CA 0.306 45.306 45.100 -0.167 0.000 0.922 103 G HN 0.805 nan 8.290 nan 0.000 0.503 104 V N -0.462 119.272 119.914 -0.299 0.000 2.481 104 V HA 0.515 4.678 4.120 0.071 0.000 0.286 104 V C 1.206 177.079 176.094 -0.369 0.000 1.042 104 V CA 0.256 62.349 62.300 -0.345 0.000 0.928 104 V CB 1.790 33.270 31.823 -0.571 0.000 0.986 104 V HN 0.433 nan 8.190 nan 0.000 0.462 105 E N 2.633 122.687 120.200 -0.244 0.000 2.216 105 E HA 0.094 4.487 4.350 0.071 0.000 0.192 105 E C 0.546 177.030 176.600 -0.193 0.000 0.973 105 E CA 0.681 56.965 56.400 -0.194 0.000 0.851 105 E CB 0.468 30.104 29.700 -0.107 0.000 0.804 105 E HN 0.723 nan 8.360 nan 0.000 0.477 106 Q N -0.460 119.242 119.800 -0.164 0.000 2.352 106 Q HA 0.437 4.819 4.340 0.071 0.000 0.270 106 Q C -1.995 174.067 176.000 0.103 0.000 1.006 106 Q CA -0.973 54.800 55.803 -0.050 0.000 0.880 106 Q CB 0.988 29.742 28.738 0.026 0.000 1.392 106 Q HN 0.133 nan 8.270 nan 0.000 0.401 107 W N 2.907 124.247 121.300 0.067 0.000 3.075 107 W HA 0.552 5.255 4.660 0.071 0.000 0.334 107 W C -2.195 174.376 176.519 0.087 0.000 1.243 107 W CA -1.485 55.905 57.345 0.075 0.000 1.170 107 W CB -0.004 29.493 29.460 0.061 0.000 1.452 107 W HN 0.636 nan 8.180 nan 0.000 0.572 108 L N 2.704 124.097 121.223 0.282 0.000 2.360 108 L HA 0.524 4.907 4.340 0.071 0.000 0.276 108 L C -0.739 176.126 176.870 -0.009 0.000 1.121 108 L CA -0.536 54.372 54.840 0.113 0.000 0.845 108 L CB 0.722 42.876 42.059 0.158 0.000 1.143 108 L HN 0.280 nan 8.230 nan 0.000 0.452 109 V N 6.612 126.523 119.914 -0.006 0.000 2.364 109 V HA 0.218 4.380 4.120 0.071 0.000 0.272 109 V C -0.307 175.812 176.094 0.041 0.000 1.036 109 V CA -0.196 62.070 62.300 -0.056 0.000 0.880 109 V CB 0.912 32.747 31.823 0.020 0.000 0.991 109 V HN 0.579 nan 8.190 nan 0.000 0.460 110 F N 4.383 124.284 119.950 -0.081 0.000 2.361 110 F HA 0.786 5.357 4.527 0.072 0.000 0.364 110 F C 0.489 176.181 175.800 -0.180 0.000 1.117 110 F CA -0.133 57.866 58.000 -0.002 0.000 1.071 110 F CB 1.132 40.299 39.000 0.279 0.000 1.188 110 F HN 0.553 nan 8.300 nan 0.000 0.464 111 G N 3.277 111.883 108.800 -0.322 0.000 2.731 111 G HA2 0.550 4.552 3.960 0.071 0.000 0.298 111 G HA3 0.550 4.552 3.960 0.071 0.000 0.298 111 G C -1.452 173.251 174.900 -0.329 0.000 1.424 111 G CA -0.722 44.177 45.100 -0.335 0.000 1.029 111 G HN 0.961 nan 8.290 nan 0.000 0.518 112 G N -0.223 108.430 108.800 -0.244 0.000 2.524 112 G HA2 0.692 4.694 3.960 0.071 0.000 0.310 112 G HA3 0.692 4.694 3.960 0.071 0.000 0.310 112 G C 0.196 175.097 174.900 0.003 0.000 1.279 112 G CA 0.687 45.706 45.100 -0.134 0.000 0.974 112 G HN 1.709 nan 8.290 nan 0.000 0.484 113 S N -0.610 115.144 115.700 0.090 0.000 4.069 113 S HA -0.264 4.249 4.470 0.071 0.000 0.626 113 S C 1.363 176.188 174.600 0.375 0.000 2.000 113 S CA 1.429 59.803 58.200 0.290 0.000 4.174 113 S CB -1.595 61.832 63.200 0.377 0.000 0.210 113 S HN 1.474 nan 8.310 nan 0.000 0.602 114 W N 2.695 124.201 121.300 0.344 0.000 2.392 114 W HA 0.023 4.723 4.660 0.067 0.000 0.279 114 W C 1.840 178.454 176.519 0.158 0.000 1.225 114 W CA 1.534 59.112 57.345 0.388 0.000 1.233 114 W CB -1.261 28.413 29.460 0.357 0.000 1.122 114 W HN 0.678 nan 8.180 nan 0.000 0.561 115 G N 0.889 109.613 108.800 -0.128 0.000 2.448 115 G HA2 -0.322 3.680 3.960 0.071 0.000 0.219 115 G HA3 -0.322 3.680 3.960 0.071 0.000 0.219 115 G C 1.684 176.382 174.900 -0.337 0.000 1.127 115 G CA 1.573 46.455 45.100 -0.364 0.000 0.766 115 G HN 0.406 nan 8.290 nan 0.000 0.552 116 S N -0.064 115.528 115.700 -0.180 0.000 2.414 116 S HA -0.057 4.456 4.470 0.071 0.000 0.227 116 S C 2.225 176.737 174.600 -0.147 0.000 1.022 116 S CA 1.685 59.815 58.200 -0.117 0.000 0.958 116 S CB -0.494 62.705 63.200 -0.003 0.000 0.797 116 S HN 0.219 nan 8.310 nan 0.000 0.493 117 T N 2.901 117.317 114.554 -0.229 0.000 2.737 117 T HA 0.055 4.448 4.350 0.071 0.000 0.265 117 T C 1.650 176.047 174.700 -0.505 0.000 1.038 117 T CA 1.346 63.252 62.100 -0.322 0.000 1.144 117 T CB -0.557 68.100 68.868 -0.352 0.000 0.866 117 T HN 0.285 nan 8.240 nan 0.000 0.434 118 L N 1.365 122.078 121.223 -0.851 0.000 2.156 118 L HA 0.242 4.625 4.340 0.071 0.000 0.208 118 L C 2.567 179.288 176.870 -0.250 0.000 1.095 118 L CA 1.392 55.848 54.840 -0.641 0.000 0.770 118 L CB -1.084 40.520 42.059 -0.758 0.000 0.914 118 L HN 0.226 nan 8.230 nan 0.000 0.439 119 A N -0.553 122.134 122.820 -0.221 0.000 1.902 119 A HA -0.163 4.200 4.320 0.071 0.000 0.217 119 A C 2.253 179.861 177.584 0.040 0.000 1.181 119 A CA 1.946 53.954 52.037 -0.048 0.000 0.623 119 A CB -0.769 18.181 19.000 -0.083 0.000 0.818 119 A HN 0.474 nan 8.150 nan 0.000 0.443 120 L N -0.949 120.263 121.223 -0.019 0.000 2.027 120 L HA -0.158 4.224 4.340 0.071 0.000 0.206 120 L C 3.137 180.020 176.870 0.022 0.000 1.074 120 L CA 1.010 55.854 54.840 0.008 0.000 0.745 120 L CB -0.605 41.453 42.059 -0.002 0.000 0.898 120 L HN 0.437 nan 8.230 nan 0.000 0.433 121 A N -0.552 122.273 122.820 0.007 0.000 1.883 121 A HA -0.299 4.063 4.320 0.071 0.000 0.217 121 A C 2.198 179.888 177.584 0.175 0.000 1.186 121 A CA 1.798 53.885 52.037 0.084 0.000 0.624 121 A CB -0.929 18.020 19.000 -0.085 0.000 0.822 121 A HN 0.465 nan 8.150 nan 0.000 0.444 122 Y N 0.619 120.942 120.300 0.038 0.000 2.089 122 Y HA -0.094 4.498 4.550 0.070 0.000 0.282 122 Y C 2.718 178.685 175.900 0.111 0.000 1.139 122 Y CA 1.418 59.588 58.100 0.117 0.000 1.123 122 Y CB -0.894 37.632 38.460 0.109 0.000 0.980 122 Y HN 0.297 nan 8.280 nan 0.000 0.493 123 A N 0.275 123.089 122.820 -0.009 0.000 1.948 123 A HA -0.290 4.073 4.320 0.071 0.000 0.220 123 A C 2.044 179.547 177.584 -0.134 0.000 1.177 123 A CA 2.167 54.136 52.037 -0.113 0.000 0.636 123 A CB -0.814 18.186 19.000 0.001 0.000 0.815 123 A HN 0.740 nan 8.150 nan 0.000 0.449 124 Q N -1.304 118.444 119.800 -0.087 0.000 2.435 124 Q HA -0.021 4.361 4.340 0.071 0.000 0.207 124 Q C 1.489 177.414 176.000 -0.125 0.000 0.956 124 Q CA 1.324 57.072 55.803 -0.091 0.000 0.917 124 Q CB -0.002 28.707 28.738 -0.049 0.000 0.997 124 Q HN 0.670 nan 8.270 nan 0.000 0.497 125 T N -0.873 113.563 114.554 -0.197 0.000 3.042 125 T HA 0.043 4.436 4.350 0.071 0.000 0.245 125 T C 0.391 174.696 174.700 -0.657 0.000 1.029 125 T CA 0.446 62.312 62.100 -0.390 0.000 1.120 125 T CB 0.300 68.942 68.868 -0.378 0.000 0.917 125 T HN 0.223 nan 8.240 nan 0.000 0.467 126 H N 0.503 119.430 119.070 -0.238 0.000 2.439 126 H HA 0.282 4.881 4.556 0.071 0.000 0.230 126 H C -2.189 172.997 175.328 -0.237 0.000 1.420 126 H CA -1.964 53.929 56.048 -0.258 0.000 1.305 126 H CB 0.909 30.445 29.762 -0.378 0.000 1.667 126 H HN 0.170 nan 8.280 nan 0.000 0.515 127 P HA -0.225 nan 4.420 nan 0.000 0.216 127 P C 1.854 179.189 177.300 0.059 0.000 1.153 127 P CA 1.439 64.542 63.100 0.005 0.000 0.858 127 P CB 0.406 32.144 31.700 0.063 0.000 0.789 128 E N -0.125 120.105 120.200 0.050 0.000 2.209 128 E HA -0.206 4.187 4.350 0.071 0.000 0.196 128 E C 1.373 177.999 176.600 0.043 0.000 0.993 128 E CA 1.206 57.637 56.400 0.051 0.000 0.819 128 E CB -0.690 29.024 29.700 0.023 0.000 0.745 128 E HN 0.231 nan 8.360 nan 0.000 0.477 129 R N 0.850 121.370 120.500 0.035 0.000 2.317 129 R HA 0.223 4.606 4.340 0.071 0.000 0.208 129 R C 0.223 176.642 176.300 0.199 0.000 0.914 129 R CA 0.036 56.169 56.100 0.055 0.000 1.060 129 R CB 0.290 30.613 30.300 0.037 0.000 1.015 129 R HN 0.031 nan 8.270 nan 0.000 0.498 130 V N 1.877 121.889 119.914 0.165 0.000 2.370 130 V HA 0.099 4.262 4.120 0.071 0.000 0.283 130 V C 1.371 177.545 176.094 0.133 0.000 1.023 130 V CA -0.193 62.234 62.300 0.212 0.000 0.857 130 V CB 1.672 33.578 31.823 0.138 0.000 0.985 130 V HN 0.202 nan 8.190 nan 0.000 0.443 131 S N 3.275 119.061 115.700 0.143 0.000 2.387 131 S HA 0.150 4.662 4.470 0.071 0.000 0.221 131 S C 0.450 175.044 174.600 -0.011 0.000 1.041 131 S CA 0.163 58.410 58.200 0.078 0.000 0.959 131 S CB 0.111 63.370 63.200 0.098 0.000 0.843 131 S HN 0.834 nan 8.310 nan 0.000 0.488 132 E N 0.228 120.376 120.200 -0.085 0.000 2.412 132 E HA 0.588 4.981 4.350 0.071 0.000 0.279 132 E C -1.591 174.886 176.600 -0.205 0.000 0.984 132 E CA -0.923 55.308 56.400 -0.283 0.000 0.788 132 E CB 1.319 30.495 29.700 -0.873 0.000 1.277 132 E HN 0.300 nan 8.360 nan 0.000 0.455 133 M N 1.011 120.509 119.600 -0.169 0.000 2.395 133 M HA 0.452 4.974 4.480 0.071 0.000 0.307 133 M C -1.112 175.167 176.300 -0.035 0.000 1.091 133 M CA -1.137 54.135 55.300 -0.046 0.000 0.919 133 M CB 2.669 35.320 32.600 0.086 0.000 1.662 133 M HN 0.266 nan 8.290 nan 0.000 0.440 134 V N 4.920 124.803 119.914 -0.052 0.000 2.349 134 V HA 0.525 4.688 4.120 0.071 0.000 0.284 134 V C -0.553 175.350 176.094 -0.318 0.000 1.014 134 V CA -0.509 61.729 62.300 -0.103 0.000 0.826 134 V CB 1.441 33.227 31.823 -0.061 0.000 1.009 134 V HN 0.720 nan 8.190 nan 0.000 0.431 135 L N 5.078 126.175 121.223 -0.210 0.000 2.334 135 L HA 0.798 5.180 4.340 0.071 0.000 0.273 135 L C -0.082 176.686 176.870 -0.170 0.000 1.013 135 L CA -0.680 54.043 54.840 -0.194 0.000 0.816 135 L CB 2.022 44.042 42.059 -0.065 0.000 1.278 135 L HN 0.498 nan 8.230 nan 0.000 0.431 136 R N 1.377 121.777 120.500 -0.168 0.000 2.651 136 R HA 0.433 4.815 4.340 0.071 0.000 0.278 136 R C -0.200 176.030 176.300 -0.117 0.000 1.010 136 R CA 0.006 56.026 56.100 -0.134 0.000 0.896 136 R CB 2.138 32.337 30.300 -0.168 0.000 1.211 136 R HN 0.750 nan 8.270 nan 0.000 0.456 137 G N 5.191 113.848 108.800 -0.239 0.000 2.370 137 G HA2 -0.231 3.771 3.960 0.071 0.000 0.293 137 G HA3 -0.231 3.771 3.960 0.071 0.000 0.293 137 G C 0.354 175.312 174.900 0.096 0.000 0.992 137 G CA 0.146 45.023 45.100 -0.371 0.000 1.247 137 G HN 0.460 nan 8.290 nan 0.000 0.505 138 I N 0.105 120.872 120.570 0.328 0.000 2.821 138 I HA 0.142 4.355 4.170 0.071 0.000 0.294 138 I C 0.681 177.046 176.117 0.414 0.000 1.210 138 I CA 0.319 61.820 61.300 0.335 0.000 1.430 138 I CB -0.277 37.894 38.000 0.285 0.000 1.356 138 I HN 0.318 nan 8.210 nan 0.000 0.563 139 F N 6.258 126.301 119.950 0.154 0.000 2.579 139 F HA 0.255 4.820 4.527 0.064 0.000 0.325 139 F C 0.767 176.647 175.800 0.133 0.000 1.162 139 F CA -0.595 57.500 58.000 0.157 0.000 0.946 139 F CB 1.628 40.756 39.000 0.213 0.000 1.211 139 F HN 0.566 nan 8.300 nan 0.000 0.447 140 T N 3.259 117.800 114.554 -0.022 0.000 3.085 140 T HA 0.143 4.535 4.350 0.071 0.000 0.264 140 T C 0.804 175.370 174.700 -0.224 0.000 1.019 140 T CA -0.082 61.957 62.100 -0.102 0.000 0.910 140 T CB 0.384 69.255 68.868 0.004 0.000 1.059 140 T HN 0.639 nan 8.240 nan 0.000 0.542 141 L N 0.654 121.547 121.223 -0.548 0.000 4.291 141 L HA -0.150 4.233 4.340 0.071 0.000 0.413 141 L C 0.198 177.007 176.870 -0.102 0.000 1.162 141 L CA 0.590 55.174 54.840 -0.426 0.000 0.961 141 L CB -1.876 40.060 42.059 -0.205 0.000 2.095 141 L HN 0.562 nan 8.230 nan 0.000 0.838 142 R N 0.157 120.640 120.500 -0.027 0.000 2.694 142 R HA 0.055 4.438 4.340 0.071 0.000 0.268 142 R C 1.516 177.867 176.300 0.086 0.000 1.061 142 R CA -0.449 55.676 56.100 0.042 0.000 1.133 142 R CB 0.531 30.864 30.300 0.056 0.000 1.020 142 R HN 0.040 nan 8.270 nan 0.000 0.475 143 K N 2.046 122.499 120.400 0.088 0.000 2.074 143 K HA -0.270 4.092 4.320 0.071 0.000 0.209 143 K C 1.960 178.664 176.600 0.173 0.000 1.048 143 K CA 2.028 58.386 56.287 0.118 0.000 0.926 143 K CB -0.145 32.406 32.500 0.085 0.000 0.713 143 K HN 0.688 nan 8.250 nan 0.000 0.444 144 Q N 0.659 120.549 119.800 0.149 0.000 2.226 144 Q HA -0.136 4.247 4.340 0.071 0.000 0.204 144 Q C 1.677 177.851 176.000 0.289 0.000 0.975 144 Q CA 0.991 56.910 55.803 0.193 0.000 0.866 144 Q CB -0.163 28.651 28.738 0.126 0.000 0.915 144 Q HN 0.156 nan 8.270 nan 0.000 0.440 145 R N 1.040 121.699 120.500 0.265 0.000 2.073 145 R HA 0.054 4.436 4.340 0.071 0.000 0.229 145 R C 2.398 178.950 176.300 0.419 0.000 1.120 145 R CA 0.893 57.205 56.100 0.352 0.000 0.967 145 R CB -0.810 29.730 30.300 0.400 0.000 0.862 145 R HN 0.325 nan 8.270 nan 0.000 0.436 146 L N 0.179 121.611 121.223 0.348 0.000 2.093 146 L HA -0.122 4.260 4.340 0.071 0.000 0.208 146 L C 2.687 179.772 176.870 0.358 0.000 1.085 146 L CA 1.469 56.517 54.840 0.348 0.000 0.755 146 L CB -0.643 41.552 42.059 0.227 0.000 0.904 146 L HN 0.220 nan 8.230 nan 0.000 0.435 147 H N -0.399 118.814 119.070 0.238 0.000 2.353 147 H HA -0.270 4.323 4.556 0.063 0.000 0.300 147 H C 2.049 177.467 175.328 0.150 0.000 1.090 147 H CA 2.081 58.240 56.048 0.185 0.000 1.327 147 H CB -0.177 29.682 29.762 0.162 0.000 1.383 147 H HN 0.429 nan 8.280 nan 0.000 0.508 148 W N 0.154 121.521 121.300 0.111 0.000 2.335 148 W HA -0.297 4.379 4.660 0.026 0.000 0.311 148 W C 1.132 177.632 176.519 -0.032 0.000 1.213 148 W CA 1.637 59.000 57.345 0.030 0.000 1.274 148 W CB -0.804 28.700 29.460 0.074 0.000 1.148 148 W HN 0.313 nan 8.180 nan 0.000 0.498 149 Y N -0.375 119.688 120.300 -0.395 0.000 2.448 149 Y HA -0.050 4.538 4.550 0.063 0.000 0.289 149 Y C 1.249 176.664 175.900 -0.807 0.000 1.114 149 Y CA 1.180 58.860 58.100 -0.699 0.000 1.235 149 Y CB -0.793 37.275 38.460 -0.653 0.000 1.045 149 Y HN -0.071 nan 8.280 nan 0.000 0.554 150 Y N -1.718 118.490 120.300 -0.153 0.000 2.500 150 Y HA 0.225 4.817 4.550 0.069 0.000 0.246 150 Y C 1.819 177.673 175.900 -0.077 0.000 1.146 150 Y CA -0.015 57.985 58.100 -0.168 0.000 1.230 150 Y CB 0.479 38.916 38.460 -0.037 0.000 1.214 150 Y HN 0.053 nan 8.280 nan 0.000 0.526 151 Q N 0.323 119.995 119.800 -0.213 0.000 2.534 151 Q HA 0.187 4.569 4.340 0.071 0.000 0.207 151 Q C -0.985 174.764 176.000 -0.419 0.000 0.735 151 Q CA 0.821 56.510 55.803 -0.190 0.000 0.904 151 Q CB 1.081 29.661 28.738 -0.264 0.000 1.294 151 Q HN 0.163 nan 8.270 nan 0.000 0.553 152 D N -1.178 118.788 120.400 -0.723 0.000 2.688 152 D HA 0.536 5.219 4.640 0.071 0.000 0.210 152 D C -0.132 175.872 176.300 -0.493 0.000 1.333 152 D CA 0.476 54.144 54.000 -0.553 0.000 0.920 152 D CB 0.958 41.609 40.800 -0.248 0.000 1.554 152 D HN 0.321 nan 8.370 nan 0.000 0.579 153 G N 2.207 110.621 108.800 -0.643 0.000 3.358 153 G HA2 0.203 4.206 3.960 0.071 0.000 0.106 153 G HA3 0.203 4.206 3.960 0.071 0.000 0.106 153 G C 1.111 175.292 174.900 -1.199 0.000 1.614 153 G CA 0.381 44.983 45.100 -0.831 0.000 1.046 153 G HN 0.801 nan 8.290 nan 0.000 0.320 154 A N 1.277 123.098 122.820 -1.665 0.000 2.019 154 A HA 0.145 4.507 4.320 0.071 0.000 0.219 154 A C 2.602 180.148 177.584 -0.063 0.000 1.164 154 A CA 3.067 54.749 52.037 -0.591 0.000 0.644 154 A CB -0.852 17.996 19.000 -0.254 0.000 0.805 154 A HN 1.464 nan 8.150 nan 0.000 0.449 155 S N 0.237 115.628 115.700 -0.516 0.000 2.402 155 S HA -0.228 4.285 4.470 0.071 0.000 0.233 155 S C 1.816 176.299 174.600 -0.195 0.000 1.030 155 S CA 1.399 59.233 58.200 -0.609 0.000 1.003 155 S CB -0.456 61.793 63.200 -1.586 0.000 0.813 155 S HN 0.670 nan 8.310 nan 0.000 0.477 156 R N -0.467 119.898 120.500 -0.224 0.000 2.276 156 R HA 0.229 4.611 4.340 0.071 0.000 0.203 156 R C 1.196 177.303 176.300 -0.321 0.000 1.017 156 R CA 0.884 56.843 56.100 -0.235 0.000 1.010 156 R CB -0.248 29.876 30.300 -0.292 0.000 0.900 156 R HN 0.485 nan 8.270 nan 0.000 0.469 157 F N -1.363 118.517 119.950 -0.116 0.000 2.656 157 F HA 0.148 4.712 4.527 0.062 0.000 0.291 157 F C 0.387 175.844 175.800 -0.572 0.000 1.122 157 F CA 0.389 58.201 58.000 -0.314 0.000 1.427 157 F CB 0.564 39.367 39.000 -0.329 0.000 1.125 157 F HN -0.167 nan 8.300 nan 0.000 0.583 158 F N 0.710 120.784 119.950 0.208 0.000 2.542 158 F HA 0.323 4.889 4.527 0.066 0.000 0.323 158 F C -1.737 174.214 175.800 0.251 0.000 1.411 158 F CA -2.261 55.867 58.000 0.214 0.000 1.124 158 F CB 0.054 39.191 39.000 0.228 0.000 1.331 158 F HN -0.233 nan 8.300 nan 0.000 0.560 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 1.369 178.811 177.300 0.237 0.000 1.150 159 P CA 1.752 64.978 63.100 0.210 0.000 0.837 159 P CB 0.288 32.039 31.700 0.086 0.000 0.786 160 E N 1.456 121.782 120.200 0.210 0.000 2.208 160 E HA -0.154 4.238 4.350 0.071 0.000 0.193 160 E C 1.616 178.346 176.600 0.217 0.000 0.988 160 E CA 1.125 57.630 56.400 0.174 0.000 0.828 160 E CB -0.524 29.257 29.700 0.135 0.000 0.763 160 E HN 0.284 nan 8.360 nan 0.000 0.478 161 K N -0.054 120.550 120.400 0.340 0.000 2.137 161 K HA -0.004 4.358 4.320 0.071 0.000 0.202 161 K C 1.997 178.840 176.600 0.404 0.000 1.052 161 K CA 0.775 57.292 56.287 0.382 0.000 0.961 161 K CB -0.273 32.509 32.500 0.470 0.000 0.741 161 K HN 0.223 nan 8.250 nan 0.000 0.452 162 W N 2.810 124.212 121.300 0.169 0.000 2.402 162 W HA -0.158 4.553 4.660 0.085 0.000 0.286 162 W C 1.075 177.509 176.519 -0.142 0.000 1.221 162 W CA 1.241 58.465 57.345 -0.202 0.000 1.257 162 W CB 0.249 29.572 29.460 -0.229 0.000 1.120 162 W HN 0.166 nan 8.180 nan 0.000 0.551 163 E N 0.048 120.254 120.200 0.010 0.000 2.153 163 E HA -0.216 4.177 4.350 0.071 0.000 0.194 163 E C 2.147 178.667 176.600 -0.134 0.000 0.988 163 E CA 0.969 57.314 56.400 -0.092 0.000 0.811 163 E CB -0.185 29.521 29.700 0.011 0.000 0.746 163 E HN 0.330 nan 8.360 nan 0.000 0.466 164 R N 0.275 120.734 120.500 -0.069 0.000 2.092 164 R HA -0.083 4.299 4.340 0.071 0.000 0.231 164 R C 2.421 178.653 176.300 -0.113 0.000 1.119 164 R CA 0.880 56.953 56.100 -0.044 0.000 0.970 164 R CB -0.194 30.128 30.300 0.037 0.000 0.864 164 R HN 0.042 nan 8.270 nan 0.000 0.440 165 V N 1.508 121.259 119.914 -0.272 0.000 2.407 165 V HA -0.208 3.954 4.120 0.071 0.000 0.248 165 V C 2.098 177.988 176.094 -0.340 0.000 1.055 165 V CA 1.588 63.657 62.300 -0.385 0.000 1.049 165 V CB -0.312 30.925 31.823 -0.977 0.000 0.662 165 V HN 0.309 nan 8.190 nan 0.000 0.455 166 L N 0.590 121.510 121.223 -0.505 0.000 2.492 166 L HA -0.016 4.366 4.340 0.071 0.000 0.223 166 L C 2.608 179.375 176.870 -0.172 0.000 1.132 166 L CA 0.942 55.574 54.840 -0.347 0.000 0.850 166 L CB -0.651 41.159 42.059 -0.415 0.000 0.966 166 L HN 0.514 nan 8.230 nan 0.000 0.454 167 S N 1.544 117.162 115.700 -0.136 0.000 2.402 167 S HA -0.222 4.290 4.470 0.071 0.000 0.233 167 S C 1.754 176.314 174.600 -0.067 0.000 1.030 167 S CA 1.577 59.730 58.200 -0.078 0.000 1.003 167 S CB -0.722 62.449 63.200 -0.048 0.000 0.813 167 S HN 0.670 nan 8.310 nan 0.000 0.477 168 I N -1.563 118.961 120.570 -0.076 0.000 3.883 168 I HA 0.416 4.628 4.170 0.071 0.000 0.326 168 I C 0.036 176.087 176.117 -0.111 0.000 1.283 168 I CA -0.407 60.838 61.300 -0.091 0.000 1.161 168 I CB -0.176 37.755 38.000 -0.116 0.000 1.012 168 I HN 0.127 nan 8.210 nan 0.000 0.421 169 L N 1.885 123.046 121.223 -0.102 0.000 2.343 169 L HA 0.453 4.836 4.340 0.071 0.000 0.275 169 L C 0.815 177.648 176.870 -0.061 0.000 1.056 169 L CA -0.688 54.099 54.840 -0.089 0.000 0.804 169 L CB 1.600 43.617 42.059 -0.070 0.000 1.203 169 L HN 0.287 nan 8.230 nan 0.000 0.440 170 S N -0.299 115.372 115.700 -0.048 0.000 2.634 170 S HA 0.093 4.605 4.470 0.071 0.000 0.261 170 S C 0.656 175.242 174.600 -0.023 0.000 1.271 170 S CA -0.633 57.547 58.200 -0.033 0.000 0.985 170 S CB 0.991 64.175 63.200 -0.027 0.000 0.968 170 S HN 0.643 nan 8.310 nan 0.000 0.568 171 D N 0.702 121.094 120.400 -0.014 0.000 2.144 171 D HA -0.121 4.562 4.640 0.071 0.000 0.199 171 D C 1.218 177.520 176.300 0.005 0.000 0.984 171 D CA 1.420 55.418 54.000 -0.004 0.000 0.834 171 D CB -0.232 40.568 40.800 -0.001 0.000 0.955 171 D HN 0.606 nan 8.370 nan 0.000 0.465 172 D N 0.987 121.389 120.400 0.003 0.000 2.123 172 D HA -0.098 4.584 4.640 0.071 0.000 0.200 172 D C 1.872 178.182 176.300 0.017 0.000 0.976 172 D CA 0.615 54.622 54.000 0.011 0.000 0.831 172 D CB -0.146 40.657 40.800 0.006 0.000 0.974 172 D HN 0.401 nan 8.370 nan 0.000 0.469 173 E N 0.936 121.140 120.200 0.007 0.000 2.153 173 E HA -0.119 4.273 4.350 0.071 0.000 0.194 173 E C 2.032 178.653 176.600 0.034 0.000 0.988 173 E CA 0.488 56.896 56.400 0.014 0.000 0.811 173 E CB -0.084 29.609 29.700 -0.012 0.000 0.746 173 E HN 0.245 nan 8.360 nan 0.000 0.466 174 R N 0.870 121.383 120.500 0.022 0.000 2.293 174 R HA -0.065 4.318 4.340 0.071 0.000 0.219 174 R C 1.905 178.246 176.300 0.068 0.000 1.091 174 R CA 0.581 56.700 56.100 0.031 0.000 1.004 174 R CB -0.025 30.280 30.300 0.008 0.000 0.865 174 R HN 0.022 nan 8.270 nan 0.000 0.469 175 K N 0.330 120.769 120.400 0.065 0.000 2.148 175 K HA -0.067 4.295 4.320 0.071 0.000 0.204 175 K C 0.449 177.112 176.600 0.104 0.000 1.050 175 K CA 0.856 57.191 56.287 0.080 0.000 0.942 175 K CB 0.114 32.651 32.500 0.062 0.000 0.724 175 K HN 0.060 nan 8.250 nan 0.000 0.446 176 D N 0.433 120.895 120.400 0.104 0.000 2.429 176 D HA 0.083 4.766 4.640 0.071 0.000 0.255 176 D C 0.842 177.233 176.300 0.152 0.000 1.257 176 D CA -0.158 53.919 54.000 0.128 0.000 0.890 176 D CB 0.863 41.726 40.800 0.105 0.000 1.267 176 D HN -0.331 nan 8.370 nan 0.000 0.521 177 V N 3.185 123.210 119.914 0.184 0.000 2.324 177 V HA -0.250 3.912 4.120 0.071 0.000 0.250 177 V C 2.566 178.856 176.094 0.326 0.000 1.060 177 V CA 1.430 63.873 62.300 0.237 0.000 1.042 177 V CB -0.388 31.550 31.823 0.192 0.000 0.650 177 V HN 0.597 nan 8.190 nan 0.000 0.450 178 I N 0.371 121.118 120.570 0.294 0.000 2.127 178 I HA -0.296 3.917 4.170 0.071 0.000 0.241 178 I C 2.696 178.932 176.117 0.199 0.000 1.075 178 I CA 1.740 63.220 61.300 0.301 0.000 1.334 178 I CB -0.646 37.510 38.000 0.259 0.000 1.040 178 I HN 0.312 nan 8.210 nan 0.000 0.405 179 A N 0.620 123.527 122.820 0.145 0.000 1.902 179 A HA -0.187 4.175 4.320 0.071 0.000 0.217 179 A C 2.530 180.161 177.584 0.077 0.000 1.181 179 A CA 1.958 54.044 52.037 0.081 0.000 0.623 179 A CB -0.880 18.157 19.000 0.061 0.000 0.818 179 A HN 0.463 nan 8.150 nan 0.000 0.443 180 A N -1.549 121.339 122.820 0.113 0.000 1.877 180 A HA -0.100 4.263 4.320 0.071 0.000 0.216 180 A C 2.095 179.690 177.584 0.018 0.000 1.186 180 A CA 1.620 53.692 52.037 0.058 0.000 0.620 180 A CB -0.807 18.234 19.000 0.067 0.000 0.822 180 A HN 0.568 nan 8.150 nan 0.000 0.443 181 Y N -0.439 119.867 120.300 0.009 0.000 2.293 181 Y HA -0.139 4.454 4.550 0.071 0.000 0.291 181 Y C 2.523 178.350 175.900 -0.123 0.000 1.137 181 Y CA 1.666 59.744 58.100 -0.037 0.000 1.202 181 Y CB -0.239 38.231 38.460 0.016 0.000 0.990 181 Y HN 0.356 nan 8.280 nan 0.000 0.537 182 R N 0.526 121.038 120.500 0.019 0.000 2.091 182 R HA -0.177 4.205 4.340 0.071 0.000 0.238 182 R C 1.975 178.246 176.300 -0.048 0.000 1.136 182 R CA 1.683 57.755 56.100 -0.046 0.000 0.959 182 R CB -0.464 29.820 30.300 -0.025 0.000 0.856 182 R HN 0.198 nan 8.270 nan 0.000 0.437 183 Q N 0.378 120.153 119.800 -0.042 0.000 2.050 183 Q HA -0.130 4.252 4.340 0.071 0.000 0.202 183 Q C 2.243 178.201 176.000 -0.071 0.000 0.980 183 Q CA 1.932 57.705 55.803 -0.050 0.000 0.840 183 Q CB -0.313 28.396 28.738 -0.049 0.000 0.898 183 Q HN 0.438 nan 8.270 nan 0.000 0.424 184 R N 0.123 120.558 120.500 -0.107 0.000 2.075 184 R HA -0.005 4.377 4.340 0.071 0.000 0.232 184 R C 2.436 178.679 176.300 -0.095 0.000 1.126 184 R CA 0.780 56.807 56.100 -0.122 0.000 0.963 184 R CB -0.321 29.854 30.300 -0.208 0.000 0.858 184 R HN 0.188 nan 8.270 nan 0.000 0.435 185 L N 0.534 121.699 121.223 -0.098 0.000 2.362 185 L HA -0.066 4.317 4.340 0.071 0.000 0.219 185 L C 1.627 178.447 176.870 -0.082 0.000 1.134 185 L CA 1.110 55.891 54.840 -0.099 0.000 0.807 185 L CB -0.237 41.728 42.059 -0.157 0.000 0.927 185 L HN 0.328 nan 8.230 nan 0.000 0.447 186 T N -5.206 109.308 114.554 -0.065 0.000 3.215 186 T HA 0.129 4.521 4.350 0.071 0.000 0.271 186 T C 0.576 175.253 174.700 -0.039 0.000 1.012 186 T CA -0.318 61.754 62.100 -0.047 0.000 0.899 186 T CB 0.269 69.119 68.868 -0.029 0.000 1.089 186 T HN 0.047 nan 8.240 nan 0.000 0.552 187 S N 0.359 116.032 115.700 -0.044 0.000 2.585 187 S HA 0.590 5.103 4.470 0.071 0.000 0.273 187 S C 1.691 176.273 174.600 -0.029 0.000 1.339 187 S CA -0.062 58.116 58.200 -0.037 0.000 1.028 187 S CB 0.650 63.824 63.200 -0.043 0.000 0.906 187 S HN 0.545 nan 8.310 nan 0.000 0.528 188 A N 2.519 125.325 122.820 -0.024 0.000 2.066 188 A HA 0.079 4.441 4.320 0.071 0.000 0.218 188 A C 0.867 178.441 177.584 -0.017 0.000 1.157 188 A CA 0.732 52.757 52.037 -0.019 0.000 0.670 188 A CB -0.355 18.636 19.000 -0.015 0.000 0.804 188 A HN 0.821 nan 8.150 nan 0.000 0.453 189 D N 0.049 120.437 120.400 -0.020 0.000 2.339 189 D HA 0.178 4.861 4.640 0.071 0.000 0.241 189 D C -1.415 174.875 176.300 -0.016 0.000 1.183 189 D CA -2.218 51.771 54.000 -0.017 0.000 0.859 189 D CB 1.238 42.026 40.800 -0.019 0.000 1.067 189 D HN 0.104 nan 8.370 nan 0.000 0.484 190 P HA -0.190 nan 4.420 nan 0.000 0.218 190 P C 0.996 178.296 177.300 -0.001 0.000 1.148 190 P CA 1.008 64.105 63.100 -0.004 0.000 0.822 190 P CB 0.531 32.232 31.700 0.001 0.000 0.784 191 Q N -0.155 119.644 119.800 -0.003 0.000 2.079 191 Q HA -0.054 4.328 4.340 0.071 0.000 0.200 191 Q C 2.438 178.434 176.000 -0.006 0.000 0.974 191 Q CA 1.017 56.820 55.803 0.000 0.000 0.840 191 Q CB -1.474 27.263 28.738 -0.002 0.000 0.898 191 Q HN 0.208 nan 8.270 nan 0.000 0.430 192 V N 1.644 121.547 119.914 -0.018 0.000 2.358 192 V HA -0.260 3.903 4.120 0.071 0.000 0.246 192 V C 2.417 178.489 176.094 -0.036 0.000 1.047 192 V CA 1.698 63.978 62.300 -0.034 0.000 1.035 192 V CB -0.544 31.253 31.823 -0.044 0.000 0.658 192 V HN 0.380 nan 8.190 nan 0.000 0.452 193 Q N -0.739 119.044 119.800 -0.027 0.000 2.020 193 Q HA -0.232 4.150 4.340 0.071 0.000 0.202 193 Q C 2.322 178.324 176.000 0.003 0.000 0.982 193 Q CA 1.811 57.599 55.803 -0.025 0.000 0.838 193 Q CB -0.360 28.364 28.738 -0.024 0.000 0.899 193 Q HN 0.498 nan 8.270 nan 0.000 0.423 194 L N 1.382 122.617 121.223 0.019 0.000 2.046 194 L HA -0.218 4.164 4.340 0.071 0.000 0.208 194 L C 2.317 179.228 176.870 0.067 0.000 1.077 194 L CA 1.976 56.844 54.840 0.048 0.000 0.747 194 L CB -0.485 41.601 42.059 0.045 0.000 0.896 194 L HN 0.260 nan 8.230 nan 0.000 0.432 195 E N -0.592 119.634 120.200 0.044 0.000 2.077 195 E HA -0.250 4.143 4.350 0.071 0.000 0.193 195 E C 1.985 178.637 176.600 0.086 0.000 0.989 195 E CA 1.301 57.732 56.400 0.052 0.000 0.800 195 E CB -0.193 29.516 29.700 0.014 0.000 0.746 195 E HN 0.576 nan 8.360 nan 0.000 0.452 196 A N 0.993 123.847 122.820 0.058 0.000 1.970 196 A HA 0.113 4.475 4.320 0.071 0.000 0.216 196 A C 2.371 180.148 177.584 0.322 0.000 1.170 196 A CA 1.308 53.422 52.037 0.128 0.000 0.645 196 A CB -0.555 18.390 19.000 -0.092 0.000 0.816 196 A HN 0.422 nan 8.150 nan 0.000 0.447 197 A N 0.261 123.197 122.820 0.193 0.000 1.877 197 A HA -0.170 4.193 4.320 0.071 0.000 0.216 197 A C 2.109 179.885 177.584 0.320 0.000 1.186 197 A CA 1.832 53.992 52.037 0.205 0.000 0.620 197 A CB -0.435 18.629 19.000 0.106 0.000 0.822 197 A HN 0.518 nan 8.150 nan 0.000 0.443 198 K N -0.460 120.098 120.400 0.263 0.000 2.026 198 K HA -0.051 4.312 4.320 0.071 0.000 0.208 198 K C 1.911 178.700 176.600 0.316 0.000 1.048 198 K CA 1.417 57.869 56.287 0.274 0.000 0.929 198 K CB -0.398 32.218 32.500 0.195 0.000 0.713 198 K HN 0.459 nan 8.250 nan 0.000 0.439 199 L N 0.039 121.452 121.223 0.316 0.000 2.046 199 L HA -0.201 4.182 4.340 0.071 0.000 0.208 199 L C 2.491 179.572 176.870 0.351 0.000 1.077 199 L CA 1.062 56.086 54.840 0.305 0.000 0.747 199 L CB -0.488 41.760 42.059 0.315 0.000 0.896 199 L HN 0.493 nan 8.230 nan 0.000 0.432 200 W N 0.907 122.334 121.300 0.212 0.000 2.355 200 W HA -0.189 4.515 4.660 0.072 0.000 0.309 200 W C 2.437 179.162 176.519 0.344 0.000 1.206 200 W CA 1.906 59.324 57.345 0.122 0.000 1.284 200 W CB -0.274 29.210 29.460 0.041 0.000 1.145 200 W HN 0.116 nan 8.180 nan 0.000 0.502 201 S N 0.766 116.906 115.700 0.733 0.000 2.383 201 S HA -0.156 4.357 4.470 0.071 0.000 0.227 201 S C 1.863 176.784 174.600 0.535 0.000 1.026 201 S CA 1.505 60.198 58.200 0.821 0.000 0.981 201 S CB -0.666 63.009 63.200 0.792 0.000 0.818 201 S HN 0.107 nan 8.310 nan 0.000 0.472 202 V N 1.710 121.847 119.914 0.372 0.000 2.515 202 V HA -0.151 4.011 4.120 0.071 0.000 0.250 202 V C 1.946 178.080 176.094 0.067 0.000 1.058 202 V CA 1.325 63.739 62.300 0.190 0.000 1.064 202 V CB -0.745 31.191 31.823 0.187 0.000 0.675 202 V HN 0.731 nan 8.190 nan 0.000 0.461 203 W N 1.515 122.784 121.300 -0.052 0.000 2.335 203 W HA -0.272 4.427 4.660 0.065 0.000 0.311 203 W C 2.254 178.624 176.519 -0.248 0.000 1.213 203 W CA 2.272 59.517 57.345 -0.167 0.000 1.274 203 W CB -0.045 29.282 29.460 -0.223 0.000 1.148 203 W HN 0.416 nan 8.180 nan 0.000 0.498 204 E N 0.016 120.036 120.200 -0.300 0.000 2.046 204 E HA -0.093 4.300 4.350 0.071 0.000 0.190 204 E C 2.505 178.761 176.600 -0.573 0.000 0.982 204 E CA 1.670 57.860 56.400 -0.350 0.000 0.800 204 E CB -0.859 28.974 29.700 0.221 0.000 0.756 204 E HN 0.237 nan 8.360 nan 0.000 0.449 205 G N 0.685 108.938 108.800 -0.912 0.000 2.469 205 G HA2 -0.286 3.716 3.960 0.071 0.000 0.220 205 G HA3 -0.286 3.716 3.960 0.071 0.000 0.220 205 G C 1.165 175.625 174.900 -0.733 0.000 1.136 205 G CA 0.966 45.118 45.100 -1.581 0.000 0.759 205 G HN 0.344 nan 8.290 nan 0.000 0.562 206 E N -0.307 119.578 120.200 -0.526 0.000 2.479 206 E HA 0.044 4.436 4.350 0.071 0.000 0.193 206 E C 1.713 177.962 176.600 -0.584 0.000 1.049 206 E CA 0.783 56.934 56.400 -0.415 0.000 0.870 206 E CB 0.276 29.808 29.700 -0.280 0.000 0.944 206 E HN 0.562 nan 8.360 nan 0.000 0.492 207 T N -3.073 111.051 114.554 -0.717 0.000 3.091 207 T HA 0.080 4.472 4.350 0.071 0.000 0.277 207 T C 1.399 175.847 174.700 -0.419 0.000 0.996 207 T CA -0.056 61.529 62.100 -0.859 0.000 0.897 207 T CB 0.182 68.271 68.868 -1.299 0.000 1.109 207 T HN 0.064 nan 8.240 nan 0.000 0.534 208 V N -0.101 119.647 119.914 -0.276 0.000 3.647 208 V HA 0.372 4.535 4.120 0.071 0.000 0.279 208 V C 0.641 176.731 176.094 -0.008 0.000 1.314 208 V CA 0.324 62.581 62.300 -0.073 0.000 1.125 208 V CB -1.215 30.637 31.823 0.049 0.000 0.907 208 V HN 0.644 nan 8.190 nan 0.000 0.434 209 T N -3.245 111.277 114.554 -0.053 0.000 2.907 209 T HA 0.611 5.004 4.350 0.071 0.000 0.292 209 T C 0.399 175.102 174.700 0.006 0.000 1.043 209 T CA -0.245 61.843 62.100 -0.021 0.000 1.003 209 T CB 2.627 71.471 68.868 -0.041 0.000 1.084 209 T HN 0.018 nan 8.240 nan 0.000 0.483 210 L N 1.509 122.740 121.223 0.013 0.000 1.970 210 L HA 0.213 4.595 4.340 0.071 0.000 0.212 210 L C 0.546 177.424 176.870 0.013 0.000 1.071 210 L CA 1.696 56.547 54.840 0.017 0.000 0.751 210 L CB -0.427 41.631 42.059 -0.002 0.000 0.889 210 L HN 0.642 nan 8.230 nan 0.000 0.432 211 L N -0.682 120.538 121.223 -0.005 0.000 2.352 211 L HA 0.382 4.764 4.340 0.071 0.000 0.269 211 L C -2.051 174.818 176.870 -0.003 0.000 1.034 211 L CA -2.240 52.598 54.840 -0.003 0.000 0.806 211 L CB 0.504 42.552 42.059 -0.018 0.000 1.244 211 L HN -0.102 nan 8.230 nan 0.000 0.447 212 P HA 0.028 nan 4.420 nan 0.000 0.265 212 P C -0.886 176.402 177.300 -0.020 0.000 1.193 212 P CA 0.137 63.234 63.100 -0.005 0.000 0.765 212 P CB 0.881 32.587 31.700 0.011 0.000 0.823 213 S N 2.062 117.743 115.700 -0.032 0.000 2.566 213 S HA 0.359 4.871 4.470 0.071 0.000 0.298 213 S C 0.881 175.469 174.600 -0.020 0.000 1.083 213 S CA -0.799 57.384 58.200 -0.029 0.000 0.978 213 S CB 1.215 64.394 63.200 -0.036 0.000 1.073 213 S HN 0.276 nan 8.310 nan 0.000 0.491 214 R N 1.037 121.529 120.500 -0.013 0.000 2.236 214 R HA 0.075 4.457 4.340 0.071 0.000 0.208 214 R C 1.251 177.555 176.300 0.007 0.000 1.036 214 R CA 0.457 56.555 56.100 -0.003 0.000 1.001 214 R CB -0.008 30.289 30.300 -0.006 0.000 0.896 214 R HN 0.640 nan 8.270 nan 0.000 0.464 215 E N 0.661 120.867 120.200 0.009 0.000 2.153 215 E HA -0.159 4.234 4.350 0.071 0.000 0.194 215 E C 1.992 178.651 176.600 0.099 0.000 0.988 215 E CA 1.628 58.051 56.400 0.039 0.000 0.811 215 E CB -0.126 29.601 29.700 0.044 0.000 0.746 215 E HN 0.311 nan 8.360 nan 0.000 0.466 216 S N 1.260 116.989 115.700 0.049 0.000 2.387 216 S HA -0.196 4.316 4.470 0.071 0.000 0.230 216 S C 2.254 176.932 174.600 0.130 0.000 1.035 216 S CA 1.366 59.579 58.200 0.021 0.000 1.014 216 S CB -0.387 62.752 63.200 -0.103 0.000 0.836 216 S HN 0.278 nan 8.310 nan 0.000 0.466 217 A N 2.277 125.148 122.820 0.085 0.000 1.978 217 A HA -0.080 4.283 4.320 0.071 0.000 0.220 217 A C 2.520 180.166 177.584 0.105 0.000 1.170 217 A CA 2.133 54.223 52.037 0.087 0.000 0.636 217 A CB -1.353 17.677 19.000 0.049 0.000 0.810 217 A HN 0.975 nan 8.150 nan 0.000 0.448 218 S N -1.347 114.398 115.700 0.076 0.000 2.474 218 S HA -0.086 4.427 4.470 0.071 0.000 0.235 218 S C 1.457 175.994 174.600 -0.105 0.000 0.997 218 S CA 1.071 59.240 58.200 -0.051 0.000 0.949 218 S CB -0.746 62.346 63.200 -0.179 0.000 0.766 218 S HN 0.371 nan 8.310 nan 0.000 0.517 219 F N 2.451 122.335 119.950 -0.111 0.000 2.502 219 F HA 0.243 4.813 4.527 0.072 0.000 0.298 219 F C 2.406 178.359 175.800 0.255 0.000 1.111 219 F CA 0.497 58.529 58.000 0.053 0.000 1.445 219 F CB -0.607 38.442 39.000 0.082 0.000 1.081 219 F HN 0.420 nan 8.300 nan 0.000 0.558 220 G N -0.812 108.177 108.800 0.315 0.000 2.985 220 G HA2 -0.022 3.981 3.960 0.071 0.000 0.209 220 G HA3 -0.022 3.981 3.960 0.071 0.000 0.209 220 G C 0.347 175.370 174.900 0.206 0.000 1.165 220 G CA -0.259 44.994 45.100 0.256 0.000 0.776 220 G HN 0.214 nan 8.290 nan 0.000 0.541 221 E N 1.100 121.414 120.200 0.191 0.000 2.415 221 E HA 0.053 4.445 4.350 0.071 0.000 0.260 221 E C 0.378 177.089 176.600 0.185 0.000 1.016 221 E CA -0.333 56.154 56.400 0.146 0.000 0.924 221 E CB 0.811 30.565 29.700 0.091 0.000 0.961 221 E HN 0.113 nan 8.360 nan 0.000 0.459 222 D N 3.341 123.818 120.400 0.127 0.000 2.230 222 D HA -0.247 4.436 4.640 0.071 0.000 0.189 222 D C 1.029 177.404 176.300 0.125 0.000 1.006 222 D CA 1.864 55.931 54.000 0.113 0.000 0.853 222 D CB -0.036 40.806 40.800 0.071 0.000 0.959 222 D HN 0.499 nan 8.370 nan 0.000 0.449 223 D N -1.297 119.165 120.400 0.103 0.000 2.117 223 D HA -0.096 4.587 4.640 0.071 0.000 0.197 223 D C 1.691 178.129 176.300 0.230 0.000 0.987 223 D CA 0.506 54.567 54.000 0.101 0.000 0.829 223 D CB -0.269 40.492 40.800 -0.065 0.000 0.961 223 D HN 0.174 nan 8.370 nan 0.000 0.460 224 F N 1.491 121.493 119.950 0.086 0.000 2.075 224 F HA -0.155 4.414 4.527 0.070 0.000 0.297 224 F C 2.159 178.035 175.800 0.126 0.000 1.113 224 F CA 1.693 59.735 58.000 0.069 0.000 1.218 224 F CB -0.572 38.381 39.000 -0.077 0.000 0.984 224 F HN -0.044 nan 8.300 nan 0.000 0.472 225 A N 1.252 124.075 122.820 0.005 0.000 1.940 225 A HA -0.170 4.192 4.320 0.071 0.000 0.219 225 A C 2.326 179.925 177.584 0.025 0.000 1.176 225 A CA 1.687 53.743 52.037 0.032 0.000 0.631 225 A CB -1.291 17.857 19.000 0.245 0.000 0.814 225 A HN 0.565 nan 8.150 nan 0.000 0.446 226 L N -0.477 120.774 121.223 0.046 0.000 2.017 226 L HA -0.174 4.208 4.340 0.071 0.000 0.208 226 L C 2.701 179.523 176.870 -0.080 0.000 1.073 226 L CA 2.559 57.414 54.840 0.024 0.000 0.745 226 L CB -1.273 40.845 42.059 0.098 0.000 0.894 226 L HN 0.420 nan 8.230 nan 0.000 0.432 227 A N -0.994 121.744 122.820 -0.137 0.000 1.897 227 A HA -0.240 4.123 4.320 0.071 0.000 0.215 227 A C 2.199 179.650 177.584 -0.221 0.000 1.181 227 A CA 1.204 53.069 52.037 -0.286 0.000 0.620 227 A CB -0.915 17.808 19.000 -0.461 0.000 0.821 227 A HN 0.480 nan 8.150 nan 0.000 0.443 228 F N 0.950 120.631 119.950 -0.448 0.000 2.026 228 F HA -0.186 4.384 4.527 0.071 0.000 0.296 228 F C 2.627 178.286 175.800 -0.235 0.000 1.133 228 F CA 1.833 59.578 58.000 -0.425 0.000 1.188 228 F CB -0.270 38.270 39.000 -0.767 0.000 0.968 228 F HN 0.269 nan 8.300 nan 0.000 0.476 229 A N 0.382 123.107 122.820 -0.158 0.000 1.877 229 A HA -0.209 4.154 4.320 0.071 0.000 0.216 229 A C 2.225 179.452 177.584 -0.595 0.000 1.186 229 A CA 1.853 53.601 52.037 -0.481 0.000 0.620 229 A CB -0.870 17.963 19.000 -0.279 0.000 0.822 229 A HN 0.478 nan 8.150 nan 0.000 0.443 230 R N -0.644 119.640 120.500 -0.360 0.000 2.083 230 R HA -0.104 4.278 4.340 0.071 0.000 0.237 230 R C 2.063 178.198 176.300 -0.274 0.000 1.137 230 R CA 1.857 57.778 56.100 -0.298 0.000 0.951 230 R CB -0.486 29.686 30.300 -0.213 0.000 0.851 230 R HN 0.607 nan 8.270 nan 0.000 0.434 231 I N 0.395 120.801 120.570 -0.273 0.000 2.202 231 I HA -0.243 3.970 4.170 0.071 0.000 0.242 231 I C 2.251 178.192 176.117 -0.294 0.000 1.091 231 I CA 1.326 62.509 61.300 -0.194 0.000 1.368 231 I CB -0.316 37.547 38.000 -0.228 0.000 1.058 231 I HN 0.250 nan 8.210 nan 0.000 0.410 232 E N 0.790 120.648 120.200 -0.571 0.000 2.038 232 E HA -0.275 4.117 4.350 0.071 0.000 0.195 232 E C 1.985 178.000 176.600 -0.975 0.000 1.000 232 E CA 1.389 57.269 56.400 -0.868 0.000 0.803 232 E CB -0.304 28.984 29.700 -0.686 0.000 0.750 232 E HN 0.418 nan 8.360 nan 0.000 0.448 233 N N 0.521 118.765 118.700 -0.759 0.000 2.205 233 N HA -0.220 4.562 4.740 0.071 0.000 0.186 233 N C 1.851 177.220 175.510 -0.235 0.000 1.015 233 N CA 1.455 54.143 53.050 -0.604 0.000 0.862 233 N CB -0.132 37.856 38.487 -0.830 0.000 0.986 233 N HN 0.235 nan 8.380 nan 0.000 0.429 234 H N -0.538 118.394 119.070 -0.231 0.000 2.326 234 H HA -0.091 4.508 4.556 0.072 0.000 0.301 234 H C 1.471 176.840 175.328 0.070 0.000 1.081 234 H CA 1.948 57.987 56.048 -0.014 0.000 1.334 234 H CB -0.468 29.295 29.762 0.001 0.000 1.385 234 H HN 0.188 nan 8.280 nan 0.000 0.504 235 Y N -0.776 119.390 120.300 -0.223 0.000 2.242 235 Y HA -0.145 4.446 4.550 0.069 0.000 0.291 235 Y C 2.026 177.908 175.900 -0.030 0.000 1.137 235 Y CA 1.208 59.189 58.100 -0.198 0.000 1.181 235 Y CB -0.345 37.950 38.460 -0.276 0.000 0.989 235 Y HN 0.249 nan 8.280 nan 0.000 0.527 236 F N -1.066 118.933 119.950 0.082 0.000 2.259 236 F HA -0.112 4.463 4.527 0.080 0.000 0.298 236 F C 2.398 178.176 175.800 -0.036 0.000 1.088 236 F CA 1.062 59.104 58.000 0.069 0.000 1.358 236 F CB -1.682 37.390 39.000 0.120 0.000 1.040 236 F HN -0.097 nan 8.300 nan 0.000 0.505 237 T N -1.447 113.142 114.554 0.058 0.000 2.833 237 T HA -0.185 4.207 4.350 0.071 0.000 0.269 237 T C 1.065 175.543 174.700 -0.369 0.000 1.054 237 T CA 1.540 63.558 62.100 -0.137 0.000 1.135 237 T CB -0.413 68.332 68.868 -0.206 0.000 0.869 237 T HN 0.316 nan 8.240 nan 0.000 0.466 238 H N 0.651 119.483 119.070 -0.396 0.000 2.505 238 H HA 0.375 4.974 4.556 0.072 0.000 0.289 238 H C 0.300 175.344 175.328 -0.473 0.000 1.052 238 H CA -0.402 55.285 56.048 -0.601 0.000 1.156 238 H CB -0.023 28.926 29.762 -1.354 0.000 1.507 238 H HN -0.058 nan 8.280 nan 0.000 0.548 239 L N 0.418 121.566 121.223 -0.125 0.000 3.678 239 L HA -0.223 4.159 4.340 0.071 0.000 0.425 239 L C 1.482 178.369 176.870 0.029 0.000 1.240 239 L CA 1.218 56.057 54.840 -0.002 0.000 0.876 239 L CB -2.433 39.629 42.059 0.005 0.000 1.766 239 L HN 0.758 nan 8.230 nan 0.000 0.917 240 G N -1.085 107.738 108.800 0.038 0.000 2.180 240 G HA2 -0.367 3.636 3.960 0.071 0.000 0.263 240 G HA3 -0.367 3.636 3.960 0.071 0.000 0.263 240 G C 0.682 175.757 174.900 0.291 0.000 0.989 240 G CA 0.252 45.506 45.100 0.257 0.000 0.692 240 G HN 0.800 nan 8.290 nan 0.000 0.526 241 F N -2.526 117.504 119.950 0.135 0.000 3.093 241 F HA -0.204 4.367 4.527 0.074 0.000 0.287 241 F C 1.107 177.152 175.800 0.407 0.000 0.882 241 F CA 0.898 59.022 58.000 0.207 0.000 1.063 241 F CB -1.892 37.177 39.000 0.114 0.000 1.097 241 F HN 0.383 nan 8.300 nan 0.000 0.604 242 L N 0.917 122.369 121.223 0.381 0.000 2.379 242 L HA 0.264 4.647 4.340 0.071 0.000 0.269 242 L C 1.750 178.768 176.870 0.247 0.000 1.084 242 L CA -0.401 54.664 54.840 0.376 0.000 0.802 242 L CB 0.962 43.170 42.059 0.248 0.000 1.175 242 L HN 0.256 nan 8.230 nan 0.000 0.448 243 E N 0.284 120.599 120.200 0.193 0.000 2.371 243 E HA -0.001 4.391 4.350 0.071 0.000 0.194 243 E C 0.115 176.761 176.600 0.076 0.000 1.012 243 E CA 0.308 56.771 56.400 0.105 0.000 0.860 243 E CB 0.325 30.054 29.700 0.047 0.000 0.811 243 E HN 0.553 nan 8.360 nan 0.000 0.502 244 S N -0.429 115.320 115.700 0.082 0.000 2.550 244 S HA 0.153 4.665 4.470 0.071 0.000 0.270 244 S C -0.096 174.541 174.600 0.063 0.000 1.145 244 S CA -0.500 57.735 58.200 0.058 0.000 0.852 244 S CB 1.894 65.118 63.200 0.040 0.000 1.119 244 S HN -0.080 nan 8.310 nan 0.000 0.465 245 D N 1.279 121.709 120.400 0.050 0.000 2.157 245 D HA -0.196 4.486 4.640 0.071 0.000 0.191 245 D C 0.808 177.135 176.300 0.045 0.000 1.004 245 D CA 2.503 56.532 54.000 0.047 0.000 0.854 245 D CB -0.063 40.761 40.800 0.040 0.000 0.936 245 D HN 0.764 nan 8.370 nan 0.000 0.446 246 D N -0.340 120.083 120.400 0.039 0.000 2.738 246 D HA 0.004 4.686 4.640 0.071 0.000 0.246 246 D C 1.307 177.628 176.300 0.034 0.000 1.270 246 D CA -0.156 53.864 54.000 0.033 0.000 0.833 246 D CB -0.340 40.475 40.800 0.025 0.000 1.040 246 D HN 0.359 nan 8.370 nan 0.000 0.487 247 Q N 0.450 120.282 119.800 0.052 0.000 2.045 247 Q HA -0.163 4.220 4.340 0.071 0.000 0.206 247 Q C 1.800 177.829 176.000 0.048 0.000 0.991 247 Q CA 1.330 57.169 55.803 0.061 0.000 0.851 247 Q CB -0.010 28.796 28.738 0.113 0.000 0.911 247 Q HN 0.415 nan 8.270 nan 0.000 0.418 248 L N 0.281 121.535 121.223 0.052 0.000 2.191 248 L HA -0.182 4.200 4.340 0.071 0.000 0.212 248 L C 2.289 179.161 176.870 0.003 0.000 1.103 248 L CA 0.618 55.476 54.840 0.030 0.000 0.769 248 L CB -0.261 41.813 42.059 0.024 0.000 0.908 248 L HN 0.343 nan 8.230 nan 0.000 0.438 249 L N -0.306 120.922 121.223 0.008 0.000 2.202 249 L HA -0.072 4.311 4.340 0.071 0.000 0.205 249 L C 2.711 179.567 176.870 -0.023 0.000 1.083 249 L CA 0.638 55.476 54.840 -0.003 0.000 0.790 249 L CB -0.257 41.808 42.059 0.011 0.000 0.942 249 L HN 0.321 nan 8.230 nan 0.000 0.452 250 R N -0.844 119.646 120.500 -0.016 0.000 2.276 250 R HA -0.007 4.375 4.340 0.071 0.000 0.203 250 R C 0.905 177.178 176.300 -0.046 0.000 1.017 250 R CA 0.802 56.886 56.100 -0.027 0.000 1.010 250 R CB -0.266 30.026 30.300 -0.014 0.000 0.900 250 R HN 0.220 nan 8.270 nan 0.000 0.469 251 N N 0.486 119.156 118.700 -0.051 0.000 2.235 251 N HA 0.055 4.838 4.740 0.071 0.000 0.209 251 N C 1.042 176.474 175.510 -0.129 0.000 1.122 251 N CA 0.078 53.085 53.050 -0.072 0.000 0.845 251 N CB 0.897 39.355 38.487 -0.047 0.000 1.004 251 N HN 0.022 nan 8.380 nan 0.000 0.499 252 V N 1.655 121.473 119.914 -0.159 0.000 2.490 252 V HA -0.134 4.028 4.120 0.071 0.000 0.250 252 V C -0.648 175.246 176.094 -0.333 0.000 1.061 252 V CA 1.568 63.690 62.300 -0.297 0.000 1.064 252 V CB -1.090 30.576 31.823 -0.260 0.000 0.670 252 V HN 0.165 nan 8.190 nan 0.000 0.461 253 P HA -0.154 nan 4.420 nan 0.000 0.217 253 P C 1.563 178.785 177.300 -0.130 0.000 1.148 253 P CA 1.196 64.205 63.100 -0.152 0.000 0.828 253 P CB -0.100 31.544 31.700 -0.094 0.000 0.783 254 L N -1.315 119.829 121.223 -0.131 0.000 2.362 254 L HA -0.083 4.299 4.340 0.071 0.000 0.219 254 L C 1.966 178.815 176.870 -0.035 0.000 1.134 254 L CA 1.583 56.378 54.840 -0.076 0.000 0.807 254 L CB -1.066 40.941 42.059 -0.087 0.000 0.927 254 L HN 0.138 nan 8.230 nan 0.000 0.447 255 I N -6.159 114.273 120.570 -0.229 0.000 4.225 255 I HA 0.204 4.417 4.170 0.071 0.000 0.327 255 I C 1.831 177.609 176.117 -0.564 0.000 1.422 255 I CA -0.192 60.881 61.300 -0.379 0.000 1.150 255 I CB -0.013 37.704 38.000 -0.472 0.000 1.192 255 I HN -0.093 nan 8.210 nan 0.000 0.440 256 R N 1.749 121.979 120.500 -0.451 0.000 2.159 256 R HA -0.137 4.246 4.340 0.071 0.000 0.237 256 R C 1.994 178.374 176.300 0.134 0.000 1.131 256 R CA 1.803 57.708 56.100 -0.326 0.000 0.982 256 R CB -0.565 29.639 30.300 -0.160 0.000 0.868 256 R HN 0.700 nan 8.270 nan 0.000 0.453 257 H N -0.202 118.899 119.070 0.051 0.000 2.555 257 H HA 0.112 4.711 4.556 0.071 0.000 0.269 257 H C 0.496 175.920 175.328 0.160 0.000 0.988 257 H CA 0.168 56.278 56.048 0.104 0.000 1.178 257 H CB -0.214 29.574 29.762 0.043 0.000 1.373 257 H HN 0.093 nan 8.280 nan 0.000 0.588 258 I N 3.399 123.792 120.570 -0.296 0.000 2.342 258 I HA 0.189 4.402 4.170 0.071 0.000 0.291 258 I C -2.241 173.993 176.117 0.194 0.000 1.010 258 I CA -2.172 59.071 61.300 -0.095 0.000 1.308 258 I CB 1.320 39.239 38.000 -0.134 0.000 1.400 258 I HN -0.127 nan 8.210 nan 0.000 0.488 259 P HA 0.135 nan 4.420 nan 0.000 0.263 259 P C -0.896 176.467 177.300 0.106 0.000 1.195 259 P CA 0.136 63.330 63.100 0.156 0.000 0.762 259 P CB 0.686 32.519 31.700 0.221 0.000 0.799 260 A N 3.050 125.876 122.820 0.009 0.000 2.539 260 A HA 0.700 5.063 4.320 0.071 0.000 0.296 260 A C -1.312 176.204 177.584 -0.114 0.000 1.073 260 A CA -0.576 51.383 52.037 -0.131 0.000 0.700 260 A CB 1.489 20.121 19.000 -0.614 0.000 1.296 260 A HN 0.283 nan 8.150 nan 0.000 0.405 261 V N 2.072 121.979 119.914 -0.011 0.000 2.531 261 V HA 0.481 4.643 4.120 0.071 0.000 0.301 261 V C -0.717 175.349 176.094 -0.047 0.000 1.034 261 V CA -0.176 62.130 62.300 0.009 0.000 0.865 261 V CB 1.536 33.438 31.823 0.131 0.000 0.995 261 V HN 0.714 nan 8.190 nan 0.000 0.424 262 I N 4.896 125.437 120.570 -0.049 0.000 2.389 262 I HA 0.536 4.748 4.170 0.071 0.000 0.288 262 I C -0.771 175.387 176.117 0.067 0.000 0.999 262 I CA -0.770 60.515 61.300 -0.025 0.000 1.129 262 I CB 1.982 39.945 38.000 -0.061 0.000 1.288 262 I HN 0.271 nan 8.210 nan 0.000 0.444 263 V N 5.615 125.563 119.914 0.057 0.000 2.409 263 V HA 0.420 4.583 4.120 0.071 0.000 0.291 263 V C -0.901 175.245 176.094 0.085 0.000 1.020 263 V CA -0.597 61.754 62.300 0.084 0.000 0.848 263 V CB 1.571 33.406 31.823 0.019 0.000 0.990 263 V HN 0.673 nan 8.190 nan 0.000 0.430 264 H N 2.161 121.247 119.070 0.027 0.000 2.856 264 H HA 0.618 5.217 4.556 0.071 0.000 0.355 264 H C 0.266 175.593 175.328 -0.001 0.000 1.079 264 H CA -0.191 55.865 56.048 0.013 0.000 1.240 264 H CB 1.808 31.581 29.762 0.018 0.000 1.701 264 H HN 0.872 nan 8.280 nan 0.000 0.527 265 G N 2.703 111.532 108.800 0.048 0.000 2.406 265 G HA2 0.057 4.059 3.960 0.071 0.000 0.251 265 G HA3 0.057 4.059 3.960 0.071 0.000 0.251 265 G C 0.843 175.798 174.900 0.092 0.000 1.271 265 G CA -0.373 44.766 45.100 0.064 0.000 0.859 265 G HN 0.743 nan 8.290 nan 0.000 0.540 266 R N 1.556 122.024 120.500 -0.053 0.000 2.091 266 R HA -0.118 4.264 4.340 0.071 0.000 0.238 266 R C 0.858 176.890 176.300 -0.447 0.000 1.136 266 R CA 1.571 57.490 56.100 -0.301 0.000 0.959 266 R CB -0.518 29.487 30.300 -0.491 0.000 0.856 266 R HN 0.662 nan 8.270 nan 0.000 0.437 267 Y N 0.542 120.823 120.300 -0.031 0.000 2.746 267 Y HA 0.226 4.817 4.550 0.068 0.000 0.312 267 Y C -0.202 175.665 175.900 -0.055 0.000 1.117 267 Y CA -0.785 57.269 58.100 -0.076 0.000 1.324 267 Y CB 0.021 38.436 38.460 -0.075 0.000 1.173 267 Y HN 0.036 nan 8.280 nan 0.000 0.529 268 D N 0.966 121.404 120.400 0.064 0.000 2.412 268 D HA -0.026 4.657 4.640 0.071 0.000 0.257 268 D C 0.930 177.226 176.300 -0.007 0.000 1.217 268 D CA 0.446 54.481 54.000 0.059 0.000 0.897 268 D CB 0.908 41.770 40.800 0.103 0.000 1.132 268 D HN 0.211 nan 8.370 nan 0.000 0.493 269 M N 3.168 122.756 119.600 -0.019 0.000 2.509 269 M HA 0.077 4.600 4.480 0.071 0.000 0.250 269 M C 1.585 177.809 176.300 -0.127 0.000 1.132 269 M CA 0.205 55.543 55.300 0.062 0.000 1.080 269 M CB -0.330 32.366 32.600 0.159 0.000 1.408 269 M HN 0.503 nan 8.290 nan 0.000 0.484 270 A N -0.611 121.847 122.820 -0.604 0.000 1.943 270 A HA 0.048 4.410 4.320 0.071 0.000 0.213 270 A C 0.827 177.903 177.584 -0.847 0.000 1.181 270 A CA 0.523 51.713 52.037 -1.412 0.000 0.653 270 A CB 0.015 18.108 19.000 -1.511 0.000 0.833 270 A HN 0.491 nan 8.150 nan 0.000 0.451 271 C N 0.912 119.926 119.300 -0.477 0.000 2.383 271 C HA 0.472 4.975 4.460 0.071 0.000 0.330 271 C C -0.287 174.692 174.990 -0.018 0.000 1.168 271 C CA -1.173 57.740 59.018 -0.175 0.000 1.374 271 C CB 0.370 28.100 27.740 -0.016 0.000 2.014 271 C HN 0.566 nan 8.230 nan 0.000 0.439 272 Q N 0.937 120.584 119.800 -0.256 0.000 2.361 272 Q HA 0.063 4.446 4.340 0.071 0.000 0.276 272 Q C 1.287 177.101 176.000 -0.310 0.000 1.022 272 Q CA -0.072 55.515 55.803 -0.359 0.000 0.898 272 Q CB 1.076 29.433 28.738 -0.636 0.000 1.246 272 Q HN 0.722 nan 8.270 nan 0.000 0.410 273 V N 2.732 122.411 119.914 -0.392 0.000 2.688 273 V HA -0.313 3.850 4.120 0.071 0.000 0.256 273 V C 2.095 177.949 176.094 -0.400 0.000 1.084 273 V CA 2.309 64.219 62.300 -0.651 0.000 1.103 273 V CB -0.237 31.371 31.823 -0.357 0.000 0.688 273 V HN 0.816 nan 8.190 nan 0.000 0.480 274 Q N 0.869 120.508 119.800 -0.269 0.000 2.135 274 Q HA -0.224 4.159 4.340 0.071 0.000 0.204 274 Q C 1.855 177.838 176.000 -0.030 0.000 0.981 274 Q CA 2.498 58.235 55.803 -0.110 0.000 0.856 274 Q CB -0.366 28.295 28.738 -0.128 0.000 0.902 274 Q HN 0.750 nan 8.270 nan 0.000 0.425 275 N N -0.033 118.611 118.700 -0.095 0.000 2.120 275 N HA -0.139 4.644 4.740 0.071 0.000 0.188 275 N C 1.486 176.998 175.510 0.002 0.000 1.024 275 N CA 1.574 54.621 53.050 -0.005 0.000 0.852 275 N CB -0.662 37.867 38.487 0.069 0.000 1.003 275 N HN 0.420 nan 8.380 nan 0.000 0.424 276 A N 0.755 123.509 122.820 -0.109 0.000 1.930 276 A HA -0.126 4.237 4.320 0.071 0.000 0.217 276 A C 2.049 179.655 177.584 0.037 0.000 1.175 276 A CA 0.772 52.789 52.037 -0.033 0.000 0.627 276 A CB -0.928 17.993 19.000 -0.131 0.000 0.815 276 A HN 0.553 nan 8.150 nan 0.000 0.443 277 W N 1.046 122.259 121.300 -0.144 0.000 2.381 277 W HA -0.154 4.547 4.660 0.069 0.000 0.301 277 W C 0.962 177.450 176.519 -0.052 0.000 1.205 277 W CA 1.812 59.097 57.345 -0.100 0.000 1.285 277 W CB -0.168 29.220 29.460 -0.119 0.000 1.133 277 W HN 0.387 nan 8.180 nan 0.000 0.521 278 D N 0.889 121.320 120.400 0.051 0.000 2.117 278 D HA -0.198 4.485 4.640 0.071 0.000 0.197 278 D C 2.059 178.328 176.300 -0.051 0.000 0.987 278 D CA 1.435 55.424 54.000 -0.018 0.000 0.829 278 D CB -0.762 40.065 40.800 0.044 0.000 0.961 278 D HN 0.150 nan 8.370 nan 0.000 0.460 279 L N 0.880 122.103 121.223 0.000 0.000 2.017 279 L HA -0.045 4.338 4.340 0.071 0.000 0.208 279 L C 2.100 178.998 176.870 0.048 0.000 1.073 279 L CA 1.764 56.642 54.840 0.062 0.000 0.745 279 L CB -0.834 41.298 42.059 0.121 0.000 0.894 279 L HN -0.018 nan 8.230 nan 0.000 0.432 280 A N -0.910 121.863 122.820 -0.079 0.000 1.972 280 A HA -0.180 4.183 4.320 0.071 0.000 0.219 280 A C 2.253 179.702 177.584 -0.225 0.000 1.169 280 A CA 1.511 53.447 52.037 -0.167 0.000 0.635 280 A CB -0.492 18.341 19.000 -0.279 0.000 0.810 280 A HN 0.371 nan 8.150 nan 0.000 0.446 281 K N -0.236 119.961 120.400 -0.339 0.000 2.097 281 K HA -0.019 4.343 4.320 0.071 0.000 0.206 281 K C 2.006 178.533 176.600 -0.122 0.000 1.049 281 K CA 1.338 57.436 56.287 -0.314 0.000 0.933 281 K CB -0.522 31.764 32.500 -0.357 0.000 0.717 281 K HN 0.465 nan 8.250 nan 0.000 0.442 282 A N -1.014 121.779 122.820 -0.046 0.000 2.178 282 A HA -0.052 4.310 4.320 0.071 0.000 0.211 282 A C 0.346 177.987 177.584 0.094 0.000 1.157 282 A CA 0.074 52.115 52.037 0.006 0.000 0.780 282 A CB -0.075 18.923 19.000 -0.003 0.000 0.828 282 A HN 0.349 nan 8.150 nan 0.000 0.476 283 W N 0.722 121.961 121.300 -0.101 0.000 2.104 283 W HA 0.467 5.168 4.660 0.068 0.000 0.291 283 W C -2.801 173.665 176.519 -0.089 0.000 0.936 283 W CA -2.910 54.389 57.345 -0.076 0.000 1.856 283 W CB 0.989 30.411 29.460 -0.064 0.000 2.036 283 W HN 0.101 nan 8.180 nan 0.000 0.393 284 P HA -0.220 nan 4.420 nan 0.000 0.218 284 P C 1.166 178.465 177.300 -0.002 0.000 1.148 284 P CA 2.093 65.207 63.100 0.022 0.000 0.822 284 P CB 0.550 32.265 31.700 0.025 0.000 0.784 285 E N -0.134 120.125 120.200 0.099 0.000 2.153 285 E HA -0.021 4.372 4.350 0.071 0.000 0.194 285 E C 1.083 177.575 176.600 -0.180 0.000 0.988 285 E CA 0.650 57.071 56.400 0.035 0.000 0.811 285 E CB -0.884 28.941 29.700 0.208 0.000 0.746 285 E HN 0.206 nan 8.360 nan 0.000 0.466 286 A N 1.266 123.776 122.820 -0.517 0.000 2.425 286 A HA 0.059 4.422 4.320 0.071 0.000 0.242 286 A C -0.162 177.198 177.584 -0.373 0.000 1.077 286 A CA -0.080 51.536 52.037 -0.702 0.000 0.781 286 A CB 0.197 18.454 19.000 -1.238 0.000 1.020 286 A HN 0.049 nan 8.150 nan 0.000 0.494 287 E N 0.377 120.398 120.200 -0.298 0.000 2.146 287 E HA 0.377 4.769 4.350 0.071 0.000 0.282 287 E C -1.172 175.258 176.600 -0.284 0.000 0.989 287 E CA -0.541 55.712 56.400 -0.245 0.000 0.799 287 E CB 1.490 31.103 29.700 -0.144 0.000 1.088 287 E HN 0.470 nan 8.360 nan 0.000 0.397 288 L N 4.299 125.320 121.223 -0.337 0.000 2.295 288 L HA 0.261 4.643 4.340 0.071 0.000 0.285 288 L C -1.085 175.535 176.870 -0.416 0.000 1.035 288 L CA -0.364 54.318 54.840 -0.263 0.000 0.806 288 L CB 0.664 42.634 42.059 -0.148 0.000 1.214 288 L HN 0.520 nan 8.230 nan 0.000 0.426 289 H N 6.904 125.974 119.070 0.001 0.000 2.887 289 H HA 0.393 4.992 4.556 0.071 0.000 0.300 289 H C -0.749 174.602 175.328 0.037 0.000 1.038 289 H CA -0.398 55.659 56.048 0.014 0.000 1.352 289 H CB 1.336 31.100 29.762 0.003 0.000 1.473 289 H HN 0.549 nan 8.280 nan 0.000 0.503 290 I N 3.851 124.488 120.570 0.112 0.000 2.312 290 I HA 0.068 4.281 4.170 0.071 0.000 0.291 290 I C 0.319 176.476 176.117 0.067 0.000 1.031 290 I CA -0.684 60.664 61.300 0.080 0.000 1.293 290 I CB 1.153 39.165 38.000 0.021 0.000 1.403 290 I HN 0.142 nan 8.210 nan 0.000 0.484 291 V N 6.934 126.888 119.914 0.067 0.000 2.389 291 V HA 0.128 4.290 4.120 0.071 0.000 0.264 291 V C 0.526 176.633 176.094 0.022 0.000 1.049 291 V CA -0.741 61.588 62.300 0.048 0.000 0.932 291 V CB 0.416 32.267 31.823 0.047 0.000 1.011 291 V HN 0.589 nan 8.190 nan 0.000 0.475 292 E N 3.250 123.460 120.200 0.018 0.000 2.398 292 E HA 0.236 4.629 4.350 0.071 0.000 0.263 292 E C 1.343 177.995 176.600 0.087 0.000 1.046 292 E CA 0.813 57.228 56.400 0.025 0.000 0.908 292 E CB 0.816 30.531 29.700 0.025 0.000 0.963 292 E HN 1.013 nan 8.360 nan 0.000 0.431 293 G N 1.015 109.941 108.800 0.211 0.000 2.168 293 G HA2 -0.227 3.776 3.960 0.071 0.000 0.257 293 G HA3 -0.227 3.776 3.960 0.071 0.000 0.257 293 G C 0.228 175.223 174.900 0.159 0.000 0.997 293 G CA 0.515 45.745 45.100 0.218 0.000 0.708 293 G HN 0.752 nan 8.290 nan 0.000 0.520 294 A N -1.018 121.903 122.820 0.169 0.000 2.374 294 A HA 0.968 5.330 4.320 0.071 0.000 0.317 294 A C 0.851 178.507 177.584 0.119 0.000 1.094 294 A CA 0.606 52.700 52.037 0.095 0.000 0.765 294 A CB 1.422 20.447 19.000 0.041 0.000 1.268 294 A HN 1.490 nan 8.150 nan 0.000 0.438 295 G N -0.795 108.049 108.800 0.073 0.000 2.829 295 G HA2 0.331 4.333 3.960 0.071 0.000 0.173 295 G HA3 0.331 4.333 3.960 0.071 0.000 0.173 295 G C 0.709 175.642 174.900 0.054 0.000 1.476 295 G CA 0.699 45.847 45.100 0.080 0.000 1.072 295 G HN 0.946 nan 8.290 nan 0.000 0.577 296 H N -0.505 118.528 119.070 -0.061 0.000 2.370 296 H HA 0.208 4.809 4.556 0.074 0.000 0.304 296 H C 1.754 177.056 175.328 -0.043 0.000 1.055 296 H CA 0.909 56.898 56.048 -0.099 0.000 1.373 296 H CB -0.524 29.165 29.762 -0.122 0.000 1.423 296 H HN 0.355 nan 8.280 nan 0.000 0.533 297 S N -0.126 115.525 115.700 -0.082 0.000 2.561 297 S HA -0.143 4.370 4.470 0.071 0.000 0.294 297 S C 1.397 175.956 174.600 -0.069 0.000 1.294 297 S CA 0.299 58.461 58.200 -0.062 0.000 1.055 297 S CB -0.127 63.077 63.200 0.005 0.000 0.819 297 S HN 0.583 nan 8.310 nan 0.000 0.503 298 Y N 2.890 123.157 120.300 -0.055 0.000 2.333 298 Y HA -0.047 4.545 4.550 0.070 0.000 0.290 298 Y C 1.439 177.354 175.900 0.024 0.000 1.144 298 Y CA 1.473 59.577 58.100 0.006 0.000 1.228 298 Y CB -0.423 38.114 38.460 0.129 0.000 0.985 298 Y HN 0.671 nan 8.280 nan 0.000 0.542 299 D N -0.406 119.443 120.400 -0.919 0.000 2.325 299 D HA -0.024 4.658 4.640 0.071 0.000 0.234 299 D C -0.279 175.827 176.300 -0.324 0.000 1.122 299 D CA -0.075 53.476 54.000 -0.749 0.000 0.850 299 D CB -0.575 39.699 40.800 -0.878 0.000 0.921 299 D HN 0.340 nan 8.370 nan 0.000 0.513 300 E N 1.551 121.627 120.200 -0.206 0.000 2.366 300 E HA 0.038 4.430 4.350 0.071 0.000 0.266 300 E C -1.460 175.083 176.600 -0.095 0.000 1.015 300 E CA -1.481 54.851 56.400 -0.115 0.000 0.906 300 E CB 1.210 30.869 29.700 -0.068 0.000 0.979 300 E HN 0.042 nan 8.360 nan 0.000 0.443 301 P HA -0.244 nan 4.420 nan 0.000 0.218 301 P C 1.267 178.552 177.300 -0.026 0.000 1.165 301 P CA 2.016 65.079 63.100 -0.062 0.000 0.922 301 P CB 0.159 31.820 31.700 -0.064 0.000 0.794 302 G N -1.397 107.389 108.800 -0.023 0.000 2.443 302 G HA2 -0.190 3.812 3.960 0.071 0.000 0.219 302 G HA3 -0.190 3.812 3.960 0.071 0.000 0.219 302 G C 1.502 176.425 174.900 0.038 0.000 1.131 302 G CA 0.473 45.575 45.100 0.004 0.000 0.775 302 G HN 0.257 nan 8.290 nan 0.000 0.547 303 I N -0.252 120.323 120.570 0.008 0.000 2.333 303 I HA -0.014 4.198 4.170 0.071 0.000 0.246 303 I C 2.484 178.613 176.117 0.020 0.000 1.106 303 I CA 0.252 61.556 61.300 0.006 0.000 1.411 303 I CB -0.136 37.851 38.000 -0.022 0.000 1.082 303 I HN 0.142 nan 8.210 nan 0.000 0.420 304 L N 0.811 122.038 121.223 0.006 0.000 2.042 304 L HA -0.285 4.097 4.340 0.071 0.000 0.210 304 L C 2.588 179.472 176.870 0.022 0.000 1.076 304 L CA 2.134 56.984 54.840 0.018 0.000 0.749 304 L CB -0.958 41.071 42.059 -0.050 0.000 0.893 304 L HN 0.270 nan 8.230 nan 0.000 0.432 305 H N -0.910 118.124 119.070 -0.060 0.000 2.319 305 H HA -0.187 4.411 4.556 0.070 0.000 0.297 305 H C 2.121 177.401 175.328 -0.080 0.000 1.097 305 H CA 2.336 58.341 56.048 -0.071 0.000 1.285 305 H CB 0.048 29.767 29.762 -0.072 0.000 1.368 305 H HN 0.415 nan 8.280 nan 0.000 0.495 306 Q N -0.027 119.708 119.800 -0.108 0.000 2.167 306 Q HA -0.072 4.310 4.340 0.071 0.000 0.202 306 Q C 2.707 178.609 176.000 -0.164 0.000 0.970 306 Q CA 1.032 56.705 55.803 -0.217 0.000 0.855 306 Q CB -0.045 28.587 28.738 -0.177 0.000 0.911 306 Q HN 0.544 nan 8.270 nan 0.000 0.438 307 L N -0.322 120.866 121.223 -0.057 0.000 2.027 307 L HA -0.159 4.223 4.340 0.071 0.000 0.206 307 L C 2.368 179.250 176.870 0.020 0.000 1.074 307 L CA 0.690 55.554 54.840 0.040 0.000 0.745 307 L CB -0.456 41.706 42.059 0.172 0.000 0.898 307 L HN 0.210 nan 8.230 nan 0.000 0.433 308 M N -0.197 119.371 119.600 -0.054 0.000 2.080 308 M HA -0.208 4.314 4.480 0.071 0.000 0.260 308 M C 2.384 178.638 176.300 -0.077 0.000 1.068 308 M CA 1.877 57.131 55.300 -0.078 0.000 1.109 308 M CB -1.018 31.493 32.600 -0.148 0.000 1.342 308 M HN 0.183 nan 8.290 nan 0.000 0.405 309 I N 0.064 120.523 120.570 -0.186 0.000 2.335 309 I HA -0.267 3.945 4.170 0.071 0.000 0.251 309 I C 2.524 178.571 176.117 -0.117 0.000 1.129 309 I CA 1.115 62.306 61.300 -0.183 0.000 1.402 309 I CB -0.519 37.297 38.000 -0.306 0.000 1.069 309 I HN 0.230 nan 8.210 nan 0.000 0.424 310 A N 0.784 123.550 122.820 -0.090 0.000 1.872 310 A HA -0.201 4.162 4.320 0.071 0.000 0.214 310 A C 2.467 180.124 177.584 0.122 0.000 1.187 310 A CA 2.249 54.253 52.037 -0.055 0.000 0.614 310 A CB -1.126 17.893 19.000 0.031 0.000 0.826 310 A HN 0.497 nan 8.150 nan 0.000 0.442 311 T N -2.357 112.326 114.554 0.214 0.000 2.821 311 T HA -0.137 4.255 4.350 0.071 0.000 0.267 311 T C 1.421 176.384 174.700 0.439 0.000 1.046 311 T CA 1.503 63.820 62.100 0.360 0.000 1.139 311 T CB -0.479 68.433 68.868 0.073 0.000 0.871 311 T HN 0.300 nan 8.240 nan 0.000 0.454 312 D N 2.189 122.746 120.400 0.263 0.000 2.104 312 D HA -0.118 4.565 4.640 0.071 0.000 0.194 312 D C 2.492 178.884 176.300 0.153 0.000 0.994 312 D CA 1.623 55.761 54.000 0.230 0.000 0.830 312 D CB -0.317 40.569 40.800 0.143 0.000 0.959 312 D HN 0.714 nan 8.370 nan 0.000 0.452 313 R N -0.181 120.347 120.500 0.046 0.000 2.096 313 R HA -0.086 4.297 4.340 0.071 0.000 0.235 313 R C 2.065 178.375 176.300 0.018 0.000 1.127 313 R CA 1.068 57.139 56.100 -0.047 0.000 0.968 313 R CB -0.925 29.247 30.300 -0.213 0.000 0.861 313 R HN 0.069 nan 8.270 nan 0.000 0.440 314 F N 1.344 121.390 119.950 0.160 0.000 2.604 314 F HA 0.168 4.738 4.527 0.070 0.000 0.298 314 F C 2.017 177.906 175.800 0.149 0.000 1.131 314 F CA 0.506 58.615 58.000 0.182 0.000 1.457 314 F CB 0.013 39.171 39.000 0.264 0.000 1.095 314 F HN 0.219 nan 8.300 nan 0.000 0.574 315 A N -0.469 122.512 122.820 0.268 0.000 2.423 315 A HA 0.561 4.924 4.320 0.071 0.000 0.246 315 A C 1.306 178.894 177.584 0.007 0.000 1.278 315 A CA 0.444 52.474 52.037 -0.011 0.000 0.903 315 A CB -1.016 17.844 19.000 -0.233 0.000 0.997 315 A HN 0.460 nan 8.150 nan 0.000 0.510 316 G N 0.000 108.839 108.800 0.064 0.000 5.446 316 G HA2 0.000 4.003 3.960 0.071 0.000 0.244 316 G HA3 0.000 4.003 3.960 0.071 0.000 0.244 316 G CA 0.000 45.124 45.100 0.040 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925